diff --git a/XTB/basicXTB6.7.1/1768_sdf.out b/XTB/basicXTB6.7.1/1768_sdf.out new file mode 100644 index 0000000..97b9eb4 --- /dev/null +++ b/XTB/basicXTB6.7.1/1768_sdf.out @@ -0,0 +1,1316 @@ + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1pre (5071a88) compiled by 'Marcel@Raven' on 2024-07-23 + + 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 ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + 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 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + 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. Kohn, 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 2026/04/19 at 10:02:00.472 + ID Z sym. atoms + 1 6 C 1, 2, 5-11 + 2 8 O 3, 4, 12, 13 + 3 1 H 14-21 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : "C:\Users\admin\bin\xtb-6.7.1pre-windows-x86_64\xtb-6.7.1\bin\xtb.exe" .\aspirin.sdf --opt + coordinate file : .\aspirin.sdf + omp threads : 32 + + + ------------------------------------------------- + | 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 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 60 : + : # atomic orbitals 60 : + : # shells 34 : + : # electrons 68 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : 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 : + : net charge 0 : + : unpaired electrons 0 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -40.0142803 -0.400143E+02 0.102E+00 3.21 0.0 T + 2 -40.0156985 -0.141825E-02 0.615E-01 3.28 1.0 T + 3 -40.0153138 0.384688E-03 0.254E-01 3.21 1.0 T + 4 -40.0159646 -0.650816E-03 0.425E-02 3.26 1.0 T + 5 -40.0159799 -0.152265E-04 0.210E-02 3.25 1.0 T + 6 -40.0159821 -0.219997E-05 0.119E-02 3.25 1.8 T + 7 -40.0159834 -0.134455E-05 0.375E-03 3.25 5.8 T + 8 -40.0159834 -0.331764E-07 0.122E-03 3.25 17.9 T + 9 -40.0159835 -0.639857E-08 0.487E-04 3.25 44.8 T + 10 -40.0159835 -0.207383E-08 0.211E-04 3.25 103.6 T + + *** convergence criteria satisfied after 10 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.7370581 -20.0564 + ... ... ... ... + 28 2.0000 -0.4652985 -12.6614 + 29 2.0000 -0.4610604 -12.5461 + 30 2.0000 -0.4517294 -12.2922 + 31 2.0000 -0.4301068 -11.7038 + 32 2.0000 -0.4215547 -11.4711 + 33 2.0000 -0.4151992 -11.2981 + 34 2.0000 -0.4124250 -11.2227 (HOMO) + 35 -0.2928383 -7.9685 (LUMO) + 36 -0.2662117 -7.2440 + 37 -0.2390309 -6.5044 + 38 -0.2092856 -5.6950 + 39 -0.1147617 -3.1228 + ... ... ... + 60 0.5981140 16.2755 + ------------------------------------------------------------- + HL-Gap 0.1195867 Eh 3.2541 eV + Fermi-level -0.3526317 Eh -9.5956 eV + + SCC (total) 0 d, 0 h, 0 min, 0.006 sec + SCC setup ... 0 min, 0.000 sec ( 0.000%) + Dispersion ... 0 min, 0.000 sec ( 0.000%) + classical contributions ... 0 min, 0.000 sec ( 0.000%) + integral evaluation ... 0 min, 0.000 sec ( 0.000%) + iterations ... 0 min, 0.006 sec (100.000%) + molecular gradient ... 0 min, 0.000 sec ( 0.000%) + printout ... 0 min, 0.000 sec ( 0.000%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -39.597849509903 Eh :: + :: gradient norm 0.166570750008 Eh/a0 :: + :: HOMO-LUMO gap 3.254119467549 eV :: + ::.................................................:: + :: SCC energy -40.015947853727 Eh :: + :: -> isotropic ES 0.098608440020 Eh :: + :: -> anisotropic ES -0.001113359844 Eh :: + :: -> anisotropic XC 0.008067276448 Eh :: + :: -> dispersion -0.017887017358 Eh :: + :: repulsion energy 0.418098343824 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ----------------------------------------------------------- + | ===================== | + | A N C O P T | + | ===================== | + | Approximate Normal Coordinate | + | Rational Function Optimizer | + ----------------------------------------------------------- + ----------------------------------------------------------- + | ===================== | + | A N C O P T | + | ===================== | + | Approximate Normal Coordinate | + | Rational Function Optimizer | + ----------------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : optimization level normal : + : max. optcycles 200 : + : ANC micro-cycles 20 : + : degrees of freedom 57 : + :.................................................: + : RF solver davidson : + : write xtbopt.log true : + : linear? false : + : energy convergence 0.5000000E-05 Eh : + : grad. convergence 0.1000000E-02 Eh/α : + : maxmium RF displ. 1.0000000 : + : Hlow (freq-cutoff) 0.1000000E-01 : + : Hmax (freq-cutoff) 5.0000000 : + : S6 in model hess. 20.0000000 : + ................................................... + +generating ANC from exact Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 8.418745614357579E-003 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.010000 0.010683 0.010864 0.012047 0.015983 0.017035 + 0.020648 0.024787 0.027481 0.029422 0.035706 0.040587 + Highest eigenvalues + 1.737356 1.808933 1.937475 1.945421 2.028332 2.083443 + + +........................................................................ +.............................. CYCLE 1 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.0159835 -0.400160E+02 0.717E-05 3.25 0.0 T + 2 -40.0159835 -0.201368E-10 0.499E-05 3.25 437.3 T + 3 -40.0159835 -0.168896E-10 0.295E-05 3.25 740.0 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.5978495 Eh change -0.8513723E-10 Eh + gradient norm : 0.1665709 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.3887612 α lambda -0.3129919E-01 + maximum displ.: 0.1571760 α in ANC's #13, #24, #11, ... + +........................................................................ +.............................. CYCLE 2 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.0809505 -0.400810E+02 0.311E-01 3.44 0.0 T + 2 -40.0814175 -0.467039E-03 0.190E-01 3.45 1.0 T + 3 -40.0814456 -0.280614E-04 0.999E-02 3.46 1.0 T + 4 -40.0814727 -0.271227E-04 0.183E-02 3.45 1.2 T + 5 -40.0814747 -0.195279E-05 0.802E-03 3.46 2.7 T + 6 -40.0814751 -0.446330E-06 0.408E-03 3.46 5.3 T + 7 -40.0814752 -0.109890E-06 0.120E-03 3.46 18.2 T + 8 -40.0814752 -0.914952E-09 0.535E-04 3.46 40.8 T + 9 -40.0814752 -0.864141E-09 0.182E-04 3.46 119.7 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6201743 Eh change -0.2232475E-01 Eh + gradient norm : 0.0583720 Eh/α predicted -0.1803776E-01 ( -19.20%) + displ. norm : 0.4091603 α lambda -0.1091277E-01 + maximum displ.: 0.2104035 α in ANC's #10, #11, #24, ... + +........................................................................ +.............................. CYCLE 3 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1161484 -0.401161E+02 0.252E-01 3.55 0.0 T + 2 -40.1163078 -0.159400E-03 0.152E-01 3.56 1.0 T + 3 -40.1163017 0.612070E-05 0.644E-02 3.56 1.0 T + 4 -40.1163217 -0.199984E-04 0.140E-02 3.56 1.6 T + 5 -40.1163235 -0.182355E-05 0.573E-03 3.56 3.8 T + 6 -40.1163238 -0.280763E-06 0.241E-03 3.56 9.0 T + 7 -40.1163239 -0.360028E-07 0.674E-04 3.56 32.4 T + 8 -40.1163239 -0.423547E-09 0.310E-04 3.56 70.4 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6262702 Eh change -0.6095976E-02 Eh + gradient norm : 0.0222775 Eh/α predicted -0.6371500E-02 ( 4.52%) + displ. norm : 0.2345505 α lambda -0.1730540E-02 + maximum displ.: 0.1460002 α in ANC's #10, #3, #11, ... + +........................................................................ +.............................. CYCLE 4 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1171934 -0.401172E+02 0.106E-01 3.55 0.0 T + 2 -40.1172147 -0.212388E-04 0.645E-02 3.55 1.0 T + 3 -40.1172143 0.343224E-06 0.188E-02 3.55 1.2 T + 4 -40.1172145 -0.147147E-06 0.628E-03 3.55 3.5 T + 5 -40.1172153 -0.855584E-06 0.156E-03 3.55 14.0 T + 6 -40.1172153 -0.284601E-08 0.761E-04 3.55 28.7 T + 7 -40.1172153 -0.147784E-08 0.200E-04 3.55 109.3 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6272601 Eh change -0.9898807E-03 Eh + gradient norm : 0.0090987 Eh/α predicted -0.9128768E-03 ( -7.78%) + displ. norm : 0.2440395 α lambda -0.7138703E-03 + maximum displ.: 0.1753591 α in ANC's #3, #1, #10, ... + +........................................................................ +.............................. CYCLE 5 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1166862 -0.401167E+02 0.938E-02 3.56 0.0 T + 2 -40.1166948 -0.863248E-05 0.568E-02 3.56 1.0 T + 3 -40.1166931 0.177908E-05 0.138E-02 3.56 1.6 T + 4 -40.1166950 -0.194917E-05 0.581E-03 3.56 3.8 T + 5 -40.1166957 -0.690566E-06 0.166E-03 3.56 13.2 T + 6 -40.1166957 -0.157018E-08 0.772E-04 3.56 28.3 T + 7 -40.1166957 -0.315013E-08 0.176E-04 3.56 123.7 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6277143 Eh change -0.4541834E-03 Eh + gradient norm : 0.0064096 Eh/α predicted -0.3781952E-03 ( -16.73%) + displ. norm : 0.2182761 α lambda -0.3617679E-03 + maximum displ.: 0.1576840 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 6 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1166368 -0.401166E+02 0.658E-02 3.57 0.0 T + 2 -40.1166380 -0.123007E-05 0.388E-02 3.57 1.0 T + 3 -40.1166375 0.509519E-06 0.793E-03 3.57 2.8 T + 4 -40.1166383 -0.832231E-06 0.224E-03 3.57 9.7 T + 5 -40.1166383 -0.279540E-07 0.123E-03 3.57 17.7 T + 6 -40.1166383 -0.290667E-08 0.480E-04 3.57 45.5 T + 7 -40.1166383 -0.118830E-08 0.125E-04 3.57 173.9 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6280004 Eh change -0.2861082E-03 Eh + gradient norm : 0.0057506 Eh/α predicted -0.1895092E-03 ( -33.76%) + displ. norm : 0.2714982 α lambda -0.3577805E-03 + maximum displ.: 0.1912156 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 7 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1167109 -0.401167E+02 0.811E-02 3.57 0.0 T + 2 -40.1167141 -0.326846E-05 0.476E-02 3.57 1.0 T + 3 -40.1167131 0.106117E-05 0.112E-02 3.57 1.9 T + 4 -40.1167146 -0.153230E-05 0.353E-03 3.57 6.2 T + 5 -40.1167147 -0.127866E-06 0.149E-03 3.57 14.6 T + 6 -40.1167148 -0.214308E-08 0.671E-04 3.57 32.5 T + 7 -40.1167148 -0.209749E-08 0.154E-04 3.57 141.5 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6282687 Eh change -0.2682536E-03 Eh + gradient norm : 0.0044322 Eh/α predicted -0.1920786E-03 ( -28.40%) + displ. norm : 0.3041118 α lambda -0.2708431E-03 + maximum displ.: 0.2028332 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 8 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1169235 -0.401169E+02 0.955E-02 3.57 0.0 T + 2 -40.1169272 -0.365953E-05 0.559E-02 3.57 1.0 T + 3 -40.1169255 0.166643E-05 0.123E-02 3.57 1.8 T + 4 -40.1169278 -0.227797E-05 0.405E-03 3.57 5.4 T + 5 -40.1169280 -0.185677E-06 0.167E-03 3.57 13.0 T + 6 -40.1169280 -0.561030E-09 0.626E-04 3.57 34.9 T + 7 -40.1169280 -0.301983E-08 0.148E-04 3.57 147.8 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6284355 Eh change -0.1667977E-03 Eh + gradient norm : 0.0044765 Eh/α predicted -0.1479503E-03 ( -11.30%) + displ. norm : 0.2202335 α lambda -0.1357794E-03 + maximum displ.: 0.1456108 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 9 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1171522 -0.401172E+02 0.772E-02 3.57 0.0 T + 2 -40.1171539 -0.175022E-05 0.456E-02 3.57 1.0 T + 3 -40.1171527 0.123714E-05 0.938E-03 3.57 2.3 T + 4 -40.1171543 -0.165770E-05 0.272E-03 3.57 8.0 T + 5 -40.1171544 -0.796631E-07 0.134E-03 3.57 16.3 T + 6 -40.1171544 -0.164011E-08 0.528E-04 3.57 41.3 T + 7 -40.1171544 -0.202131E-08 0.106E-04 3.57 205.1 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6285157 Eh change -0.8020353E-04 Eh + gradient norm : 0.0038102 Eh/α predicted -0.7118311E-04 ( -11.25%) + displ. norm : 0.1113777 α lambda -0.4707540E-04 + maximum displ.: 0.0688143 α in ANC's #1, #3, #5, ... + +........................................................................ +.............................. CYCLE 10 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1180678 -0.401181E+02 0.425E-02 3.57 0.0 T + 2 -40.1180686 -0.867623E-06 0.255E-02 3.57 1.0 T + 3 -40.1180681 0.510127E-06 0.652E-03 3.57 3.3 T + 4 -40.1180688 -0.711629E-06 0.142E-03 3.57 15.4 T + 5 -40.1180688 -0.233484E-07 0.764E-04 3.57 28.6 T + 6 -40.1180688 -0.288448E-08 0.356E-04 3.57 61.3 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6285502 Eh change -0.3454126E-04 Eh + gradient norm : 0.0020571 Eh/α predicted -0.2383459E-04 ( -31.00%) + displ. norm : 0.1222882 α lambda -0.3637172E-04 + maximum displ.: 0.0692281 α in ANC's #1, #5, #3, ... + +........................................................................ +.............................. CYCLE 11 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183276 -0.401183E+02 0.525E-02 3.57 0.0 T + 2 -40.1183287 -0.107831E-05 0.310E-02 3.57 1.0 T + 3 -40.1183283 0.417930E-06 0.617E-03 3.57 3.5 T + 4 -40.1183289 -0.607626E-06 0.171E-03 3.57 12.8 T + 5 -40.1183289 -0.370882E-07 0.847E-04 3.57 25.8 T + 6 -40.1183289 -0.251372E-08 0.421E-04 3.57 51.8 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6285761 Eh change -0.2586962E-04 Eh + gradient norm : 0.0016430 Eh/α predicted -0.1845934E-04 ( -28.64%) + displ. norm : 0.1573102 α lambda -0.2699201E-04 + maximum displ.: 0.0984454 α in ANC's #5, #2, #1, ... + +........................................................................ +.............................. CYCLE 12 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1186375 -0.401186E+02 0.731E-02 3.58 0.0 T + 2 -40.1186388 -0.131242E-05 0.429E-02 3.58 1.0 T + 3 -40.1186381 0.720538E-06 0.839E-03 3.58 2.6 T + 4 -40.1186392 -0.106788E-05 0.211E-03 3.58 10.4 T + 5 -40.1186392 -0.343614E-07 0.108E-03 3.58 20.3 T + 6 -40.1186392 -0.298090E-08 0.454E-04 3.58 48.0 T + 7 -40.1186392 -0.812832E-09 0.110E-04 3.58 197.5 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6286038 Eh change -0.2768312E-04 Eh + gradient norm : 0.0027442 Eh/α predicted -0.1364714E-04 ( -50.70%) + displ. norm : 0.1013829 α lambda -0.2789273E-04 + maximum displ.: 0.0661591 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 13 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1184067 -0.401184E+02 0.473E-02 3.58 0.0 T + 2 -40.1184072 -0.482665E-06 0.277E-02 3.58 1.0 T + 3 -40.1184064 0.826752E-06 0.802E-03 3.58 2.7 T + 4 -40.1184074 -0.105631E-05 0.120E-03 3.58 18.2 T + 5 -40.1184074 -0.514002E-08 0.626E-04 3.58 34.9 T + 6 -40.1184074 -0.537177E-09 0.274E-04 3.58 79.7 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6286283 Eh change -0.2455101E-04 Eh + gradient norm : 0.0027295 Eh/α predicted -0.1409253E-04 ( -42.60%) + displ. norm : 0.2864978 α lambda -0.8058664E-04 + maximum displ.: 0.1787951 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 14 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1176567 -0.401177E+02 0.130E-01 3.60 0.0 T + 2 -40.1176599 -0.326808E-05 0.762E-02 3.60 1.0 T + 3 -40.1176545 0.546756E-05 0.212E-02 3.60 1.0 T + 4 -40.1176615 -0.700885E-05 0.313E-03 3.60 7.0 T + 5 -40.1176615 -0.313760E-07 0.163E-03 3.60 13.3 T + 6 -40.1176615 -0.260918E-08 0.727E-04 3.60 30.0 T + 7 -40.1176615 -0.358378E-08 0.180E-04 3.60 121.1 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6286767 Eh change -0.4841580E-04 Eh + gradient norm : 0.0033977 Eh/α predicted -0.4360438E-04 ( -9.94%) + displ. norm : 0.2888711 α lambda 0.5212101E-04 + maximum displ.: 0.1801381 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 15 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1147967 -0.401148E+02 0.133E-01 3.61 0.0 T + 2 -40.1148008 -0.405553E-05 0.776E-02 3.61 1.0 T + 3 -40.1147955 0.528464E-05 0.217E-02 3.60 1.0 T + 4 -40.1148023 -0.686585E-05 0.345E-03 3.60 6.3 T + 5 -40.1148024 -0.589185E-07 0.185E-03 3.60 11.8 T + 6 -40.1148024 -0.572772E-08 0.871E-04 3.60 25.0 T + 7 -40.1148024 -0.316104E-08 0.161E-04 3.60 135.1 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6286132 Eh change 0.6349481E-04 Eh + gradient norm : 0.0088067 Eh/α predicted 0.2823158E-04 ( -55.54%) + displ. norm : 0.2001158 α lambda -0.1713042E-03 + maximum displ.: 0.1353233 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 16 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1185368 -0.401185E+02 0.971E-02 3.61 0.0 T + 2 -40.1185401 -0.330539E-05 0.568E-02 3.61 1.0 T + 3 -40.1185378 0.227928E-05 0.156E-02 3.61 1.4 T + 4 -40.1185410 -0.318270E-05 0.296E-03 3.61 7.4 T + 5 -40.1185411 -0.599061E-07 0.159E-03 3.61 13.7 T + 6 -40.1185411 -0.568348E-08 0.767E-04 3.61 28.5 T + 7 -40.1185411 -0.166782E-08 0.117E-04 3.61 186.9 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6286946 Eh change -0.8135883E-04 Eh + gradient norm : 0.0025433 Eh/α predicted -0.8908403E-04 ( 9.50%) + displ. norm : 0.0560047 α lambda -0.2012471E-04 + maximum displ.: 0.0409862 α in ANC's #3, #2, #5, ... + +........................................................................ +.............................. CYCLE 17 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183693 -0.401184E+02 0.230E-02 3.60 0.0 T + 2 -40.1183698 -0.517457E-06 0.136E-02 3.60 1.6 T + 3 -40.1183696 0.195157E-06 0.508E-03 3.60 4.3 T + 4 -40.1183698 -0.260748E-06 0.116E-03 3.60 18.8 T + 5 -40.1183699 -0.172431E-07 0.311E-04 3.60 70.1 T + 6 -40.1183699 -0.220005E-09 0.181E-04 3.60 120.8 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6287058 Eh change -0.1123633E-04 Eh + gradient norm : 0.0020777 Eh/α predicted -0.1009835E-04 ( -10.13%) + displ. norm : 0.0483306 α lambda -0.1846967E-04 + maximum displ.: 0.0371269 α in ANC's #4, #1, #7, ... + +........................................................................ +.............................. CYCLE 18 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1186915 -0.401187E+02 0.200E-02 3.60 0.0 T + 2 -40.1186917 -0.164013E-06 0.118E-02 3.60 1.9 T + 3 -40.1186916 0.101617E-06 0.273E-03 3.61 8.0 T + 4 -40.1186917 -0.128316E-06 0.605E-04 3.60 36.0 T + 5 -40.1186917 -0.598236E-08 0.265E-04 3.60 82.4 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6287214 Eh change -0.1560445E-04 Eh + gradient norm : 0.0013403 Eh/α predicted -0.9257090E-05 ( -40.68%) + displ. norm : 0.2234895 α lambda -0.4081940E-04 + maximum displ.: 0.1596996 α in ANC's #4, #5, #1, ... + +........................................................................ +.............................. CYCLE 19 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1185551 -0.401186E+02 0.867E-02 3.61 0.0 T + 2 -40.1185571 -0.206825E-05 0.510E-02 3.61 1.0 T + 3 -40.1185563 0.799281E-06 0.802E-03 3.61 2.7 T + 4 -40.1185575 -0.114719E-05 0.279E-03 3.61 7.8 T + 5 -40.1185576 -0.118607E-06 0.128E-03 3.61 17.1 T + 6 -40.1185576 -0.295719E-08 0.580E-04 3.61 37.6 T + 7 -40.1185576 -0.203166E-08 0.108E-04 3.61 202.0 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6287573 Eh change -0.3588907E-04 Eh + gradient norm : 0.0027650 Eh/α predicted -0.2086803E-04 ( -41.85%) + displ. norm : 0.0752140 α lambda -0.1772950E-04 + maximum displ.: 0.0435908 α in ANC's #5, #4, #7, ... + +........................................................................ +.............................. CYCLE 20 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183754 -0.401184E+02 0.283E-02 3.62 0.0 T + 2 -40.1183756 -0.169077E-06 0.167E-02 3.62 1.3 T + 3 -40.1183755 0.152304E-06 0.364E-03 3.62 6.0 T + 4 -40.1183757 -0.219719E-06 0.858E-04 3.62 25.4 T + 5 -40.1183757 -0.319456E-08 0.461E-04 3.62 47.3 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6287729 Eh change -0.1553607E-04 Eh + gradient norm : 0.0026771 Eh/α predicted -0.8915545E-05 ( -42.61%) + displ. norm : 0.2360940 α lambda -0.6859598E-04 + maximum displ.: 0.1418897 α in ANC's #5, #4, #3, ... + * RMSD in coord.: 0.5411956 α energy gain -0.3092335E-01 Eh + +generating ANC from exact Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 8.138378782815633E-003 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.010000 0.010636 0.011332 0.012597 0.016708 0.018981 + 0.022448 0.027985 0.029597 0.031856 0.040022 0.048499 + Highest eigenvalues + 1.852031 1.899259 2.043706 2.087174 2.379936 2.394630 + + +........................................................................ +.............................. CYCLE 21 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1179120 -0.401179E+02 0.885E-02 3.62 0.0 T + 2 -40.1179133 -0.133412E-05 0.522E-02 3.62 1.0 T + 3 -40.1179121 0.119954E-05 0.103E-02 3.62 2.1 T + 4 -40.1179139 -0.184824E-05 0.266E-03 3.62 8.2 T + 5 -40.1179140 -0.234266E-07 0.145E-03 3.62 15.1 T + 6 -40.1179140 -0.236594E-08 0.323E-04 3.62 67.5 T + 7 -40.1179140 -0.938101E-09 0.114E-04 3.62 191.4 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6288176 Eh change -0.4471540E-04 Eh + gradient norm : 0.0036451 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.0307904 α lambda -0.2583811E-04 + maximum displ.: 0.0202914 α in ANC's #4, #2, #6, ... + +........................................................................ +.............................. CYCLE 22 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1189465 -0.401189E+02 0.157E-02 3.63 0.0 T + 2 -40.1189468 -0.273126E-06 0.935E-03 3.63 2.3 T + 3 -40.1189467 0.639295E-07 0.312E-03 3.63 7.0 T + 4 -40.1189468 -0.102600E-06 0.603E-04 3.63 36.2 T + 5 -40.1189468 -0.269839E-08 0.290E-04 3.63 75.1 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6288380 Eh change -0.2038814E-04 Eh + gradient norm : 0.0009972 Eh/α predicted -0.1394527E-04 ( -31.60%) + displ. norm : 0.0843906 α lambda -0.2280483E-04 + maximum displ.: 0.0539247 α in ANC's #4, #2, #3, ... + +........................................................................ +.............................. CYCLE 23 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1199557 -0.401200E+02 0.381E-02 3.63 0.0 T + 2 -40.1199561 -0.359687E-06 0.225E-02 3.63 1.0 T + 3 -40.1199559 0.243626E-06 0.452E-03 3.63 4.8 T + 4 -40.1199562 -0.326365E-06 0.772E-04 3.63 28.3 T + 5 -40.1199562 -0.345779E-08 0.416E-04 3.63 52.4 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6288581 Eh change -0.2010331E-04 Eh + gradient norm : 0.0025723 Eh/α predicted -0.1144213E-04 ( -43.08%) + displ. norm : 0.0479586 α lambda -0.1394157E-04 + maximum displ.: 0.0294988 α in ANC's #2, #4, #6, ... + +........................................................................ +.............................. CYCLE 24 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1197431 -0.401197E+02 0.173E-02 3.62 0.0 T + 2 -40.1197432 -0.324420E-07 0.102E-02 3.63 2.1 T + 3 -40.1197432 0.597560E-08 0.954E-04 3.63 22.9 T + 4 -40.1197432 -0.115832E-07 0.378E-04 3.63 57.7 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6288705 Eh change -0.1247702E-04 Eh + gradient norm : 0.0020613 Eh/α predicted -0.6987093E-05 ( -44.00%) + displ. norm : 0.1774758 α lambda -0.4838743E-04 + maximum displ.: 0.1067115 α in ANC's #2, #4, #3, ... + +........................................................................ +.............................. CYCLE 25 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1184906 -0.401185E+02 0.602E-02 3.61 0.0 T + 2 -40.1184912 -0.566925E-06 0.355E-02 3.61 1.0 T + 3 -40.1184909 0.257335E-06 0.474E-03 3.61 4.6 T + 4 -40.1184913 -0.357679E-06 0.150E-03 3.61 14.5 T + 5 -40.1184913 -0.232392E-07 0.620E-04 3.61 35.2 T + 6 -40.1184913 -0.287635E-09 0.220E-04 3.61 99.2 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6288991 Eh change -0.2853978E-04 Eh + gradient norm : 0.0019951 Eh/α predicted -0.2495983E-04 ( -12.54%) + displ. norm : 0.0774940 α lambda -0.1318066E-04 + maximum displ.: 0.0444877 α in ANC's #2, #3, #8, ... + +........................................................................ +.............................. CYCLE 26 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183331 -0.401183E+02 0.232E-02 3.61 0.0 T + 2 -40.1183332 -0.126315E-06 0.138E-02 3.61 1.6 T + 3 -40.1183331 0.167975E-06 0.372E-03 3.61 5.9 T + 4 -40.1183333 -0.215926E-06 0.676E-04 3.61 32.3 T + 5 -40.1183333 -0.161982E-08 0.325E-04 3.61 67.2 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6289152 Eh change -0.1608338E-04 Eh + gradient norm : 0.0025142 Eh/α predicted -0.6634078E-05 ( -58.75%) + displ. norm : 0.1245582 α lambda -0.4620456E-04 + maximum displ.: 0.0575180 α in ANC's #2, #5, #8, ... + +........................................................................ +.............................. CYCLE 27 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1186258 -0.401186E+02 0.454E-02 3.60 0.0 T + 2 -40.1186262 -0.406136E-06 0.269E-02 3.60 1.0 T + 3 -40.1186256 0.590917E-06 0.714E-03 3.60 3.1 T + 4 -40.1186263 -0.770259E-06 0.126E-03 3.60 17.3 T + 5 -40.1186263 -0.491131E-08 0.652E-04 3.60 33.5 T + 6 -40.1186263 -0.914525E-09 0.261E-04 3.60 83.7 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6289492 Eh change -0.3406551E-04 Eh + gradient norm : 0.0026800 Eh/α predicted -0.2347062E-04 ( -31.10%) + displ. norm : 0.1948385 α lambda -0.4068579E-04 + maximum displ.: 0.0905886 α in ANC's #2, #3, #8, ... + +........................................................................ +.............................. CYCLE 28 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1176577 -0.401177E+02 0.600E-02 3.59 0.0 T + 2 -40.1176584 -0.746275E-06 0.355E-02 3.59 1.0 T + 3 -40.1176578 0.665832E-06 0.813E-03 3.59 2.7 T + 4 -40.1176587 -0.923257E-06 0.184E-03 3.59 11.9 T + 5 -40.1176587 -0.153075E-07 0.894E-04 3.59 24.4 T + 6 -40.1176587 -0.101016E-08 0.349E-04 3.59 62.5 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6289666 Eh change -0.1741289E-04 Eh + gradient norm : 0.0046220 Eh/α predicted -0.2113775E-04 ( 21.39%) + displ. norm : 0.0532965 α lambda -0.4393265E-04 + maximum displ.: 0.0380315 α in ANC's #4, #5, #2, ... + +........................................................................ +.............................. CYCLE 29 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190486 -0.401190E+02 0.335E-02 3.60 0.0 T + 2 -40.1190492 -0.540222E-06 0.194E-02 3.60 1.1 T + 3 -40.1190492 -0.787907E-08 0.295E-03 3.60 7.4 T + 4 -40.1190492 -0.384609E-07 0.106E-03 3.60 20.6 T + 5 -40.1190492 -0.859724E-08 0.537E-04 3.60 40.7 T + 6 -40.1190492 -0.408370E-09 0.147E-04 3.60 148.7 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6289842 Eh change -0.1751171E-04 Eh + gradient norm : 0.0021058 Eh/α predicted -0.2203074E-04 ( 25.81%) + displ. norm : 0.0614045 α lambda -0.1977824E-04 + maximum displ.: 0.0307286 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 30 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1188632 -0.401189E+02 0.171E-02 3.59 0.0 T + 2 -40.1188632 -0.373394E-07 0.103E-02 3.59 2.1 T + 3 -40.1188632 0.165928E-07 0.135E-03 3.59 16.1 T + 4 -40.1188632 -0.289640E-07 0.456E-04 3.59 47.8 T + 5 -40.1188632 -0.103874E-08 0.210E-04 3.59 104.2 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.001 sec + * total energy : -39.6290002 Eh change -0.1606347E-04 Eh + gradient norm : 0.0015356 Eh/α predicted -0.9926656E-05 ( -38.20%) + displ. norm : 0.2617168 α lambda -0.3761929E-04 + maximum displ.: 0.1321796 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 31 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1173694 -0.401174E+02 0.706E-02 3.59 0.0 T + 2 -40.1173705 -0.112818E-05 0.420E-02 3.59 1.0 T + 3 -40.1173705 0.424203E-07 0.505E-03 3.59 4.3 T + 4 -40.1173707 -0.266573E-06 0.213E-03 3.59 10.2 T + 5 -40.1173708 -0.323234E-07 0.107E-03 3.59 20.4 T + 6 -40.1173708 -0.408190E-08 0.368E-04 3.59 59.3 T + 7 -40.1173708 -0.953086E-09 0.137E-04 3.59 159.6 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6289942 Eh change 0.6014949E-05 Eh + gradient norm : 0.0058827 Eh/α predicted -0.1938403E-04 (-422.26%) + displ. norm : 0.1077277 α lambda -0.7501541E-04 + maximum displ.: 0.0540111 α in ANC's #2, #5, #8, ... + +........................................................................ +.............................. CYCLE 32 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1191822 -0.401192E+02 0.398E-02 3.60 0.0 T + 2 -40.1191831 -0.962080E-06 0.231E-02 3.60 1.0 T + 3 -40.1191830 0.176525E-06 0.591E-03 3.60 3.7 T + 4 -40.1191833 -0.291994E-06 0.184E-03 3.60 11.9 T + 5 -40.1191833 -0.304912E-07 0.738E-04 3.60 29.6 T + 6 -40.1191833 -0.513644E-09 0.296E-04 3.60 73.6 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6290262 Eh change -0.3202291E-04 Eh + gradient norm : 0.0026103 Eh/α predicted -0.3794480E-04 ( 18.49%) + displ. norm : 0.0283485 α lambda -0.2015331E-04 + maximum displ.: 0.0174117 α in ANC's #5, #4, #13, ... + +........................................................................ +.............................. CYCLE 33 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190719 -0.401191E+02 0.191E-02 3.60 0.0 T + 2 -40.1190720 -0.619846E-07 0.113E-02 3.60 1.9 T + 3 -40.1190719 0.711271E-07 0.242E-03 3.60 9.0 T + 4 -40.1190720 -0.940936E-07 0.450E-04 3.60 48.5 T + 5 -40.1190720 -0.763301E-09 0.252E-04 3.60 86.6 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290386 Eh change -0.1237363E-04 Eh + gradient norm : 0.0009959 Eh/α predicted -0.1008870E-04 ( -18.47%) + displ. norm : 0.0855478 α lambda -0.1202552E-04 + maximum displ.: 0.0445653 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 34 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190044 -0.401190E+02 0.224E-02 3.60 0.0 T + 2 -40.1190045 -0.546183E-07 0.134E-02 3.60 1.6 T + 3 -40.1190044 0.264146E-07 0.159E-03 3.60 13.7 T + 4 -40.1190045 -0.462582E-07 0.554E-04 3.60 39.4 T + 5 -40.1190045 -0.118578E-08 0.284E-04 3.60 76.8 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290533 Eh change -0.1466907E-04 Eh + gradient norm : 0.0007337 Eh/α predicted -0.6034406E-05 ( -58.86%) + displ. norm : 0.2567715 α lambda -0.2619779E-04 + maximum displ.: 0.1425623 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 35 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1177166 -0.401177E+02 0.626E-02 3.60 0.0 T + 2 -40.1177172 -0.603045E-06 0.374E-02 3.60 1.0 T + 3 -40.1177171 0.102405E-06 0.414E-03 3.60 5.3 T + 4 -40.1177174 -0.257477E-06 0.174E-03 3.60 12.6 T + 5 -40.1177174 -0.221944E-07 0.887E-04 3.60 24.6 T + 6 -40.1177174 -0.245527E-08 0.279E-04 3.60 78.3 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290576 Eh change -0.4314283E-05 Eh + gradient norm : 0.0043985 Eh/α predicted -0.1348717E-04 ( 212.62%) + displ. norm : 0.0630066 α lambda -0.3569667E-04 + maximum displ.: 0.0301249 α in ANC's #3, #6, #8, ... + +........................................................................ +.............................. CYCLE 36 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1189102 -0.401189E+02 0.215E-02 3.60 0.0 T + 2 -40.1189106 -0.353990E-06 0.124E-02 3.60 1.8 T + 3 -40.1189106 0.328495E-08 0.285E-03 3.60 7.7 T + 4 -40.1189106 -0.345855E-07 0.987E-04 3.60 22.1 T + 5 -40.1189106 -0.880334E-08 0.443E-04 3.60 49.3 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290755 Eh change -0.1787228E-04 Eh + gradient norm : 0.0010348 Eh/α predicted -0.1791658E-04 ( 0.25%) + displ. norm : 0.0409679 α lambda -0.3443279E-05 + maximum displ.: 0.0210220 α in ANC's #6, #3, #7, ... + +........................................................................ +.............................. CYCLE 37 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190796 -0.401191E+02 0.111E-02 3.60 0.0 T + 2 -40.1190796 -0.182478E-07 0.659E-03 3.60 3.3 T + 3 -40.1190796 -0.415177E-09 0.574E-04 3.60 38.0 T + 4 -40.1190797 -0.336661E-08 0.252E-04 3.60 86.5 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6290796 Eh change -0.4114120E-05 Eh + gradient norm : 0.0005069 Eh/α predicted -0.1728433E-05 ( -57.99%) + displ. norm : 0.1209114 α lambda -0.6890247E-05 + maximum displ.: 0.0632156 α in ANC's #6, #3, #7, ... + + *** GEOMETRY OPTIMIZATION CONVERGED AFTER 37 ITERATIONS *** + +------------------------------------------------------------------------ + total energy gain : -0.0312301 Eh -19.5972 kcal/mol + total RMSD : 0.6592393 a0 0.3489 Å + total power (kW/mol): -2.2160678 (step) -525.6054 (real) +------------------------------------------------------------------------ + + ANCopt (total) 0 d, 0 h, 0 min, 0.156 sec + optimizer setup ... 0 min, 0.000 sec ( 0.000%) + model hessian ... 0 min, 0.003 sec ( 1.923%) + ANC generation ... 0 min, 0.000 sec ( 0.000%) + coordinate transformation ... 0 min, 0.000 sec ( 0.000%) + single point calculation ... 0 min, 0.140 sec ( 89.743%) + optimization log ... 0 min, 0.003 sec ( 1.923%) + hessian update ... 0 min, 0.001 sec ( 0.641%) + rational function ... 0 min, 0.008 sec ( 5.128%) + +================ + final structure: +================ + xtb: 6.7.1pre (5071a88) + 04192610023D + + 21 21 0 0 0 999 V2000 + -2.7248 -2.2295 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1088 -0.8941 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5485 -0.0616 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9509 -0.7691 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1505 0.3381 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 1.6233 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1945 2.7112 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5450 2.5246 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0498 1.2467 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2119 0.1379 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7446 -1.2287 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0927 -2.2142 0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0861 -1.2723 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8175 -2.3610 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6956 -2.3048 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0586 -3.0033 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7033 1.7630 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2046 3.7085 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2028 3.3758 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0979 1.0891 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3902 -2.1798 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 10 5 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 13 21 1 0 0 0 0 +M END +$$$$ + + Bond Distances (Angstroems) + --------------------------- +C1-C2=1.5008 C1-H14=1.0871 C1-H15=1.0854 C1-H16=1.0884 C2-C1=1.5008 C2-O3=1.1990 +C2-O4=1.3495 O3-C2=1.1990 O4-C2=1.3495 O4-C5=1.3767 C5-O4=1.3767 C5-C6=1.3873 +C5-C10=1.4018 C6-C5=1.3873 C6-C7=1.3836 C6-H17=1.0785 C7-C6=1.3836 C7-C8=1.3856 +C7-H18=1.0794 C8-C7=1.3856 C8-C9=1.3812 C8-H19=1.0792 C9-C8=1.3812 C9-C10=1.3933 +C9-H20=1.0785 C10-C5=1.4018 C10-C9=1.3933 C10-C11=1.4818 C11-C10=1.4818 C11-O12=1.2044 +C11-O13=1.3443 O12-C11=1.2044 O13-C11=1.3443 O13-H21=0.9699 H14-C1=1.0871 H15-C1=1.0854 +H16-C1=1.0884 H17-C6=1.0785 H18-C7=1.0794 H19-C8=1.0792 H20-C9=1.0785 H21-O13=0.9699 + C H Rav=1.0823 sigma=0.0041 Rmin=1.0785 Rmax=1.0884 7 + C C Rav=1.4144 sigma=0.0450 Rmin=1.3812 Rmax=1.5008 8 + O H Rav=0.9699 sigma=0.0000 Rmin=0.9699 Rmax=0.9699 1 + O C Rav=1.2948 sigma=0.0768 Rmin=1.1990 Rmax=1.3767 5 + + selected bond angles (degree) + -------------------- +H14-C1-C2=109.88 H15-C1-C2=109.91 H15-C1-H14=110.64 H16-C1-C2=108.20 +H16-C1-H14=107.97 H16-C1-H15=110.19 O3-C2-C1=126.22 O4-C2-C1=109.50 +O4-C2-O3=124.28 C5-O4-C2=120.75 C6-C5-O4=121.46 C10-C5-O4=118.24 +C10-C5-C6=120.23 C7-C6-C5=119.88 H17-C6-C5=119.45 H17-C6-C7=120.67 +C8-C7-C6=120.38 H18-C7-C6=119.45 H18-C7-C8=120.17 C9-C8-C7=119.94 +H19-C8-C7=120.14 H19-C8-C9=119.92 C10-C9-C8=120.62 H20-C9-C8=120.61 +H20-C9-C10=118.76 C9-C10-C5=118.94 C11-C10-C5=120.52 C11-C10-C9=120.52 + + selected dihedral angles (degree) + --------------------------------- +O3-C2-C1-H14=127.73 O3-C2-C1-H15= 5.75 O3-C2-C1-H16=245.39 O4-C2-C1-H14=306.62 +O4-C2-C1-H15=184.64 O4-C2-C1-H16= 64.28 C5-O4-C2-C1=184.02 C5-O4-C2-O3= 2.93 +C6-C5-O4-C2=306.71 C10-C5-O4-C2=129.76 C7-C6-C5-O4=182.95 C7-C6-C5-C10=359.84 +H17-C6-C5-O4= 3.37 H17-C6-C5-C10=180.26 C8-C7-C6-C5= 0.72 C8-C7-C6-H17=180.29 +H18-C7-C6-C5=180.48 H18-C7-C6-H17= 0.06 C9-C8-C7-C6=359.53 C9-C8-C7-H18=179.77 +H19-C8-C7-C6=179.75 H19-C8-C7-H18= 0.00 C10-C9-C8-C7=359.66 C10-C9-C8-H19=179.44 +H20-C9-C8-C7=180.41 H20-C9-C8-H19= 0.20 C9-C10-C5-O4=176.36 C9-C10-C5-C6=359.37 +C11-C10-C5-O4=354.55 C11-C10-C5-C6=177.56 C5-C10-C9-C8= 0.89 C5-C10-C9-H20=180.15 +C11-C10-C9-C8=182.70 C11-C10-C9-H20= 1.96 + ------------------------------------------------- + | Final Singlepoint | + ------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : # basis functions 60 : + : # atomic orbitals 60 : + : # shells 34 : + : # electrons 68 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : 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 : + : net charge 0 : + : unpaired electrons 0 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -40.1190797 -0.401191E+02 0.138E-04 3.60 0.0 T + 2 -40.1190797 -0.565947E-10 0.878E-05 3.60 248.5 T + 3 -40.1190797 -0.347313E-10 0.537E-05 3.60 406.4 T + + *** convergence criteria satisfied after 3 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.7495054 -20.3951 + ... ... ... ... + 28 2.0000 -0.4745696 -12.9137 + 29 2.0000 -0.4620757 -12.5737 + 30 2.0000 -0.4506186 -12.2620 + 31 2.0000 -0.4312055 -11.7337 + 32 2.0000 -0.4248040 -11.5595 + 33 2.0000 -0.4179554 -11.3731 + 34 2.0000 -0.4160635 -11.3217 (HOMO) + 35 -0.2835938 -7.7170 (LUMO) + 36 -0.2501794 -6.8077 + 37 -0.2245437 -6.1101 + 38 -0.2009302 -5.4676 + 39 -0.1053331 -2.8663 + ... ... ... + 60 0.6831794 18.5903 + ------------------------------------------------------------- + HL-Gap 0.1324697 Eh 3.6047 eV + Fermi-level -0.3498287 Eh -9.5193 eV + + SCC (total) 0 d, 0 h, 0 min, 0.004 sec + SCC setup ... 0 min, 0.000 sec ( 0.000%) + Dispersion ... 0 min, 0.000 sec ( 0.000%) + classical contributions ... 0 min, 0.000 sec ( 0.000%) + integral evaluation ... 0 min, 0.000 sec ( 0.000%) + iterations ... 0 min, 0.002 sec ( 49.997%) + molecular gradient ... 0 min, 0.000 sec ( 0.000%) + printout ... 0 min, 0.002 sec ( 50.003%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -39.629079569030 Eh :: + :: gradient norm 0.000508519986 Eh/a0 :: + :: HOMO-LUMO gap 3.604683688275 eV :: + ::.................................................:: + :: SCC energy -40.119017546746 Eh :: + :: -> isotropic ES 0.092361488116 Eh :: + :: -> anisotropic ES -0.000346232318 Eh :: + :: -> anisotropic XC 0.006156623734 Eh :: + :: -> dispersion -0.018623604617 Eh :: + :: repulsion energy 0.489937977716 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ------------------------------------------------- + | Property Printout | + ------------------------------------------------- + + * Orbital Energies and Occupations + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.7495054 -20.3951 + ... ... ... ... + 22 2.0000 -0.5087848 -13.8447 + 23 2.0000 -0.4960573 -13.4984 + 24 2.0000 -0.4907090 -13.3529 + 25 2.0000 -0.4841037 -13.1731 + 26 2.0000 -0.4826164 -13.1327 + 27 2.0000 -0.4800484 -13.0628 + 28 2.0000 -0.4745696 -12.9137 + 29 2.0000 -0.4620757 -12.5737 + 30 2.0000 -0.4506186 -12.2620 + 31 2.0000 -0.4312055 -11.7337 + 32 2.0000 -0.4248040 -11.5595 + 33 2.0000 -0.4179554 -11.3731 + 34 2.0000 -0.4160635 -11.3217 (HOMO) + 35 -0.2835938 -7.7170 (LUMO) + 36 -0.2501794 -6.8077 + 37 -0.2245437 -6.1101 + 38 -0.2009302 -5.4676 + 39 -0.1053331 -2.8663 + 40 0.0211699 0.5761 + 41 0.0491159 1.3365 + 42 0.1182651 3.2182 + 43 0.1254525 3.4137 + 44 0.1508516 4.1049 + 45 0.1568361 4.2677 + ... ... ... + 60 0.6831794 18.5903 + ------------------------------------------------------------- + HL-Gap 0.1324697 Eh 3.6047 eV + Fermi-level -0.3498287 Eh -9.5193 eV + + # Z covCN q C6AA α(0) + 1 6 C 3.754 -0.149 23.440 6.904 + 2 6 C 2.710 0.369 20.748 7.456 + 3 8 O 0.856 -0.396 21.606 6.232 + 4 8 O 1.709 -0.239 17.956 5.721 + 5 6 C 2.873 0.158 24.577 8.127 + 6 6 C 2.916 -0.040 28.995 8.830 + 7 6 C 2.921 -0.019 28.489 8.753 + 8 6 C 2.917 -0.031 28.773 8.796 + 9 6 C 2.923 -0.021 28.536 8.760 + 10 6 C 2.969 -0.031 28.778 8.799 + 11 6 C 2.695 0.362 20.851 7.473 + 12 8 O 0.856 -0.408 21.843 6.266 + 13 8 O 1.660 -0.381 20.475 6.108 + 14 1 H 0.925 0.080 1.984 2.203 + 15 1 H 0.925 0.077 2.010 2.217 + 16 1 H 0.925 0.095 1.836 2.119 + 17 1 H 0.926 0.068 2.107 2.270 + 18 1 H 0.926 0.056 2.252 2.347 + 19 1 H 0.926 0.052 2.292 2.367 + 20 1 H 0.926 0.069 2.092 2.262 + 21 1 H 0.804 0.330 0.637 1.254 + + Mol. C6AA /au·bohr⁶ : 5544.879840 + Mol. C8AA /au·bohr⁸ : 132437.720180 + Mol. α(0) /au : 115.264684 + + +Wiberg/Mayer (AO) data. +largest (>0.10) Wiberg bond orders for each atom + + --------------------------------------------------------------------------- + # Z sym total # sym WBO # sym WBO # sym WBO + --------------------------------------------------------------------------- + 1 6 C 3.988 -- 2 C 0.993 15 H 0.982 14 H 0.965 + 16 H 0.955 + 2 6 C 3.909 -- 3 O 1.775 4 O 1.080 1 C 0.993 + 3 8 O 2.057 -- 2 C 1.775 4 O 0.160 + 4 8 O 2.361 -- 2 C 1.080 5 C 1.001 3 O 0.160 + 5 6 C 3.931 -- 6 C 1.399 10 C 1.333 4 O 1.001 + 6 6 C 3.988 -- 7 C 1.439 5 C 1.399 17 H 0.965 + 9 C 0.105 + 7 6 C 3.990 -- 6 C 1.439 8 C 1.428 18 H 0.969 + 10 C 0.100 + 8 6 C 3.991 -- 9 C 1.453 7 C 1.428 19 H 0.969 + 9 6 C 3.987 -- 8 C 1.453 10 C 1.389 20 H 0.964 + 6 C 0.105 + 10 6 C 3.986 -- 9 C 1.389 5 C 1.333 11 C 1.011 + 7 C 0.100 + 11 6 C 3.920 -- 12 O 1.743 13 O 1.116 10 C 1.011 + 12 8 O 2.039 -- 11 C 1.743 13 O 0.170 + 13 8 O 2.191 -- 11 C 1.116 21 H 0.867 12 O 0.170 + 14 1 H 0.994 -- 1 C 0.965 + 15 1 H 0.993 -- 1 C 0.982 + 16 1 H 0.991 -- 1 C 0.955 + 17 1 H 0.995 -- 6 C 0.965 + 18 1 H 0.996 -- 7 C 0.969 + 19 1 H 0.997 -- 8 C 0.969 + 20 1 H 0.994 -- 9 C 0.964 + 21 1 H 0.890 -- 13 O 0.867 + --------------------------------------------------------------------------- + +Topologies differ in bond orders +Writing corrected topology to xtbtopo.sdf + +molecular dipole: + x y z tot (Debye) + q only: 0.690 0.359 -0.636 + full: 0.817 0.186 -0.696 2.769 +molecular quadrupole (traceless): + xx xy yy xz yz zz + q only: 2.675 4.329 4.280 5.350 -0.241 -6.955 + q+dip: 3.253 1.693 5.695 8.011 -0.838 -8.948 + full: 1.975 1.913 4.005 7.603 -0.804 -5.980 + + ------------------------------------------------- + | Geometry Summary | + ------------------------------------------------- + + molecular mass/u : 180.1577688 + center of mass at/Å : 0.1242930 -0.1009326 0.0684654 + moments of inertia/u·Å² : 0.4655610E+03 0.6839432E+03 0.1098029E+04 +rotational constants/cm⁻¹ : 0.3620928E-01 0.2464771E-01 0.1535263E-01 + + * 19 selected distances + + # Z # Z value/Å + 2 6 C 3 8 O 1.1990425 + 2 6 C 4 8 O 1.3495086 + 4 8 O 5 6 C 1.3766607 + 5 6 C 6 6 C 1.3873309 + 6 6 C 7 6 C 1.3836131 + 7 6 C 8 6 C 1.3856195 + 8 6 C 9 6 C 1.3812181 + 5 6 C 10 6 C 1.4017630 (max) + 9 6 C 10 6 C 1.3932681 + 11 6 C 12 8 O 1.2043773 + 11 6 C 13 8 O 1.3442626 + 1 6 C 14 1 H 1.0870775 + 1 6 C 15 1 H 1.0854321 + 1 6 C 16 1 H 1.0883676 + 6 6 C 17 1 H 1.0784680 + 7 6 C 18 1 H 1.0794191 + 8 6 C 19 1 H 1.0791950 + 9 6 C 20 1 H 1.0784842 + 13 8 O 21 1 H 0.9698912 (min) + + * 4 distinct bonds (by element types) + + Z Z # av. dist./Å max./Å min./Å + 1 H 6 C 7 1.0823491 1.0883676 1.0784680 + 6 C 6 C 6 1.3888021 1.4017630 1.3812181 + 1 H 8 O 1 0.9698912 0.9698912 0.9698912 + 6 C 8 O 5 1.2947703 1.3766607 1.1990425 + + +optimized geometry written to: xtbopt.sdf + + + ------------------------------------------------- + | TOTAL ENERGY -39.629079569030 Eh | + | GRADIENT NORM 0.000508519986 Eh/α | + | HOMO-LUMO GAP 3.604683688275 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/04/19 at 10:02:00.664 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.191 sec + * cpu-time: 0 d, 0 h, 0 min, 5.422 sec + * ratio c/w: 28.387 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.006 sec + * cpu-time: 0 d, 0 h, 0 min, 0.500 sec + * ratio c/w: 83.336 speedup + ANC optimizer: + * wall-time: 0 d, 0 h, 0 min, 0.163 sec + * cpu-time: 0 d, 0 h, 0 min, 4.891 sec + * ratio c/w: 30.004 speedup + diff --git a/XTB/basicXTB6.7.1/1768_xyz.out b/XTB/basicXTB6.7.1/1768_xyz.out new file mode 100644 index 0000000..6c25822 --- /dev/null +++ b/XTB/basicXTB6.7.1/1768_xyz.out @@ -0,0 +1,1291 @@ + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1pre (5071a88) compiled by 'Marcel@Raven' on 2024-07-23 + + 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 ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + 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 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + 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. Kohn, 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 2026/04/19 at 10:02:03.455 + ID Z sym. atoms + 1 6 C 1, 2, 5-11 + 2 8 O 3, 4, 12, 13 + 3 1 H 14-21 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : "C:\Users\admin\bin\xtb-6.7.1pre-windows-x86_64\xtb-6.7.1\bin\xtb.exe" .\aspirin.xyz --opt + coordinate file : .\aspirin.xyz + omp threads : 32 + + + ------------------------------------------------- + | 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 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 60 : + : # atomic orbitals 60 : + : # shells 34 : + : # electrons 68 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : 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 : + : net charge 0 : + : unpaired electrons 0 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -40.0142803 -0.400143E+02 0.102E+00 3.21 0.0 T + 2 -40.0156985 -0.141827E-02 0.615E-01 3.28 1.0 T + 3 -40.0153138 0.384682E-03 0.254E-01 3.21 1.0 T + 4 -40.0159646 -0.650805E-03 0.425E-02 3.26 1.0 T + 5 -40.0159799 -0.152270E-04 0.210E-02 3.25 1.0 T + 6 -40.0159821 -0.219979E-05 0.119E-02 3.25 1.8 T + 7 -40.0159834 -0.134457E-05 0.375E-03 3.25 5.8 T + 8 -40.0159834 -0.331759E-07 0.122E-03 3.25 17.9 T + 9 -40.0159835 -0.639830E-08 0.487E-04 3.25 44.8 T + 10 -40.0159835 -0.207378E-08 0.211E-04 3.25 103.6 T + + *** convergence criteria satisfied after 10 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.7370581 -20.0564 + ... ... ... ... + 28 2.0000 -0.4652985 -12.6614 + 29 2.0000 -0.4610604 -12.5461 + 30 2.0000 -0.4517294 -12.2922 + 31 2.0000 -0.4301068 -11.7038 + 32 2.0000 -0.4215547 -11.4711 + 33 2.0000 -0.4151992 -11.2981 + 34 2.0000 -0.4124250 -11.2227 (HOMO) + 35 -0.2928383 -7.9685 (LUMO) + 36 -0.2662117 -7.2440 + 37 -0.2390309 -6.5044 + 38 -0.2092856 -5.6950 + 39 -0.1147617 -3.1228 + ... ... ... + 60 0.5981140 16.2755 + ------------------------------------------------------------- + HL-Gap 0.1195867 Eh 3.2541 eV + Fermi-level -0.3526317 Eh -9.5956 eV + + SCC (total) 0 d, 0 h, 0 min, 0.008 sec + SCC setup ... 0 min, 0.000 sec ( 0.000%) + Dispersion ... 0 min, 0.000 sec ( 0.000%) + classical contributions ... 0 min, 0.000 sec ( 0.000%) + integral evaluation ... 0 min, 0.002 sec ( 25.001%) + iterations ... 0 min, 0.006 sec ( 74.999%) + molecular gradient ... 0 min, 0.000 sec ( 0.000%) + printout ... 0 min, 0.000 sec ( 0.000%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -39.597849509903 Eh :: + :: gradient norm 0.166570750017 Eh/a0 :: + :: HOMO-LUMO gap 3.254119467443 eV :: + ::.................................................:: + :: SCC energy -40.015947853727 Eh :: + :: -> isotropic ES 0.098608439981 Eh :: + :: -> anisotropic ES -0.001113359842 Eh :: + :: -> anisotropic XC 0.008067276448 Eh :: + :: -> dispersion -0.017887017358 Eh :: + :: repulsion energy 0.418098343824 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ----------------------------------------------------------- + | ===================== | + | A N C O P T | + | ===================== | + | Approximate Normal Coordinate | + | Rational Function Optimizer | + ----------------------------------------------------------- + ----------------------------------------------------------- + | ===================== | + | A N C O P T | + | ===================== | + | Approximate Normal Coordinate | + | Rational Function Optimizer | + ----------------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : optimization level normal : + : max. optcycles 200 : + : ANC micro-cycles 20 : + : degrees of freedom 57 : + :.................................................: + : RF solver davidson : + : write xtbopt.log true : + : linear? false : + : energy convergence 0.5000000E-05 Eh : + : grad. convergence 0.1000000E-02 Eh/α : + : maxmium RF displ. 1.0000000 : + : Hlow (freq-cutoff) 0.1000000E-01 : + : Hmax (freq-cutoff) 5.0000000 : + : S6 in model hess. 20.0000000 : + ................................................... + +generating ANC from exact Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 8.418745614357579E-003 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.010000 0.010683 0.010864 0.012047 0.015983 0.017035 + 0.020648 0.024787 0.027481 0.029422 0.035706 0.040587 + Highest eigenvalues + 1.737356 1.808933 1.937475 1.945421 2.028332 2.083443 + + +........................................................................ +.............................. CYCLE 1 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.0159835 -0.400160E+02 0.717E-05 3.25 0.0 T + 2 -40.0159835 -0.201226E-10 0.499E-05 3.25 437.4 T + 3 -40.0159835 -0.168470E-10 0.295E-05 3.25 740.0 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.001 sec + * total energy : -39.5978495 Eh change -0.8516565E-10 Eh + gradient norm : 0.1665709 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.3887612 α lambda -0.3129919E-01 + maximum displ.: 0.1571760 α in ANC's #13, #24, #11, ... + +........................................................................ +.............................. CYCLE 2 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.0809505 -0.400810E+02 0.311E-01 3.44 0.0 T + 2 -40.0814175 -0.467039E-03 0.190E-01 3.45 1.0 T + 3 -40.0814456 -0.280614E-04 0.999E-02 3.46 1.0 T + 4 -40.0814727 -0.271227E-04 0.183E-02 3.45 1.2 T + 5 -40.0814747 -0.195279E-05 0.802E-03 3.46 2.7 T + 6 -40.0814751 -0.446330E-06 0.408E-03 3.46 5.3 T + 7 -40.0814752 -0.109890E-06 0.120E-03 3.46 18.2 T + 8 -40.0814752 -0.914980E-09 0.535E-04 3.46 40.8 T + 9 -40.0814752 -0.864269E-09 0.182E-04 3.46 119.7 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6201743 Eh change -0.2232475E-01 Eh + gradient norm : 0.0583720 Eh/α predicted -0.1803776E-01 ( -19.20%) + displ. norm : 0.4091603 α lambda -0.1091277E-01 + maximum displ.: 0.2104035 α in ANC's #10, #11, #24, ... + +........................................................................ +.............................. CYCLE 3 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1161484 -0.401161E+02 0.252E-01 3.55 0.0 T + 2 -40.1163078 -0.159400E-03 0.152E-01 3.56 1.0 T + 3 -40.1163017 0.612070E-05 0.644E-02 3.56 1.0 T + 4 -40.1163217 -0.199984E-04 0.140E-02 3.56 1.6 T + 5 -40.1163235 -0.182355E-05 0.573E-03 3.56 3.8 T + 6 -40.1163238 -0.280763E-06 0.241E-03 3.56 9.0 T + 7 -40.1163239 -0.360028E-07 0.674E-04 3.56 32.4 T + 8 -40.1163239 -0.423491E-09 0.310E-04 3.56 70.4 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.001 sec + * total energy : -39.6262702 Eh change -0.6095976E-02 Eh + gradient norm : 0.0222775 Eh/α predicted -0.6371500E-02 ( 4.52%) + displ. norm : 0.2345505 α lambda -0.1730540E-02 + maximum displ.: 0.1460002 α in ANC's #10, #3, #11, ... + +........................................................................ +.............................. CYCLE 4 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1171934 -0.401172E+02 0.106E-01 3.55 0.0 T + 2 -40.1172147 -0.212388E-04 0.645E-02 3.55 1.0 T + 3 -40.1172143 0.343224E-06 0.188E-02 3.55 1.2 T + 4 -40.1172145 -0.147147E-06 0.628E-03 3.55 3.5 T + 5 -40.1172153 -0.855583E-06 0.156E-03 3.55 14.0 T + 6 -40.1172153 -0.284603E-08 0.761E-04 3.55 28.7 T + 7 -40.1172153 -0.147784E-08 0.200E-04 3.55 109.3 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6272601 Eh change -0.9898803E-03 Eh + gradient norm : 0.0090988 Eh/α predicted -0.9128768E-03 ( -7.78%) + displ. norm : 0.2440396 α lambda -0.7138715E-03 + maximum displ.: 0.1753592 α in ANC's #3, #1, #10, ... + +........................................................................ +.............................. CYCLE 5 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1166862 -0.401167E+02 0.938E-02 3.56 0.0 T + 2 -40.1166948 -0.863250E-05 0.568E-02 3.56 1.0 T + 3 -40.1166931 0.177908E-05 0.138E-02 3.56 1.6 T + 4 -40.1166950 -0.194918E-05 0.581E-03 3.56 3.8 T + 5 -40.1166957 -0.690567E-06 0.166E-03 3.56 13.2 T + 6 -40.1166957 -0.157008E-08 0.772E-04 3.56 28.3 T + 7 -40.1166957 -0.315012E-08 0.176E-04 3.56 123.7 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.001 sec + * total energy : -39.6277143 Eh change -0.4541838E-03 Eh + gradient norm : 0.0064096 Eh/α predicted -0.3781957E-03 ( -16.73%) + displ. norm : 0.2182760 α lambda -0.3617677E-03 + maximum displ.: 0.1576839 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 6 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1166368 -0.401166E+02 0.658E-02 3.57 0.0 T + 2 -40.1166380 -0.123007E-05 0.388E-02 3.57 1.0 T + 3 -40.1166375 0.509519E-06 0.793E-03 3.57 2.8 T + 4 -40.1166383 -0.832230E-06 0.224E-03 3.57 9.7 T + 5 -40.1166383 -0.279541E-07 0.123E-03 3.57 17.7 T + 6 -40.1166383 -0.290665E-08 0.480E-04 3.57 45.5 T + 7 -40.1166383 -0.118828E-08 0.125E-04 3.57 173.9 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6280004 Eh change -0.2861081E-03 Eh + gradient norm : 0.0057506 Eh/α predicted -0.1895090E-03 ( -33.76%) + displ. norm : 0.2714981 α lambda -0.3577804E-03 + maximum displ.: 0.1912155 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 7 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1167109 -0.401167E+02 0.811E-02 3.57 0.0 T + 2 -40.1167141 -0.326846E-05 0.476E-02 3.57 1.0 T + 3 -40.1167131 0.106116E-05 0.112E-02 3.57 1.9 T + 4 -40.1167146 -0.153230E-05 0.353E-03 3.57 6.2 T + 5 -40.1167147 -0.127866E-06 0.149E-03 3.57 14.6 T + 6 -40.1167147 -0.214315E-08 0.671E-04 3.57 32.5 T + 7 -40.1167148 -0.209747E-08 0.154E-04 3.57 141.5 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6282687 Eh change -0.2682536E-03 Eh + gradient norm : 0.0044322 Eh/α predicted -0.1920786E-03 ( -28.40%) + displ. norm : 0.3041115 α lambda -0.2708428E-03 + maximum displ.: 0.2028330 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 8 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1169235 -0.401169E+02 0.955E-02 3.57 0.0 T + 2 -40.1169272 -0.365951E-05 0.559E-02 3.57 1.0 T + 3 -40.1169255 0.166642E-05 0.123E-02 3.57 1.8 T + 4 -40.1169278 -0.227797E-05 0.405E-03 3.57 5.4 T + 5 -40.1169280 -0.185677E-06 0.167E-03 3.57 13.0 T + 6 -40.1169280 -0.560966E-09 0.626E-04 3.57 34.9 T + 7 -40.1169280 -0.301991E-08 0.148E-04 3.57 147.8 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6284355 Eh change -0.1667977E-03 Eh + gradient norm : 0.0044765 Eh/α predicted -0.1479501E-03 ( -11.30%) + displ. norm : 0.2202342 α lambda -0.1357800E-03 + maximum displ.: 0.1456113 α in ANC's #3, #1, #4, ... + +........................................................................ +.............................. CYCLE 9 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1171522 -0.401172E+02 0.772E-02 3.57 0.0 T + 2 -40.1171539 -0.175023E-05 0.456E-02 3.57 1.0 T + 3 -40.1171527 0.123715E-05 0.938E-03 3.57 2.3 T + 4 -40.1171543 -0.165771E-05 0.272E-03 3.57 8.0 T + 5 -40.1171544 -0.796638E-07 0.134E-03 3.57 16.3 T + 6 -40.1171544 -0.164005E-08 0.528E-04 3.57 41.3 T + 7 -40.1171544 -0.202131E-08 0.106E-04 3.57 205.1 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6285157 Eh change -0.8020358E-04 Eh + gradient norm : 0.0038102 Eh/α predicted -0.7118329E-04 ( -11.25%) + displ. norm : 0.1113777 α lambda -0.4707541E-04 + maximum displ.: 0.0688142 α in ANC's #1, #3, #5, ... + +........................................................................ +.............................. CYCLE 10 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1180678 -0.401181E+02 0.425E-02 3.57 0.0 T + 2 -40.1180686 -0.867621E-06 0.255E-02 3.57 1.0 T + 3 -40.1180681 0.510126E-06 0.652E-03 3.57 3.3 T + 4 -40.1180688 -0.711628E-06 0.142E-03 3.57 15.4 T + 5 -40.1180688 -0.233482E-07 0.764E-04 3.57 28.6 T + 6 -40.1180688 -0.288450E-08 0.356E-04 3.57 61.3 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6285502 Eh change -0.3454127E-04 Eh + gradient norm : 0.0020571 Eh/α predicted -0.2383458E-04 ( -31.00%) + displ. norm : 0.1222880 α lambda -0.3637171E-04 + maximum displ.: 0.0692279 α in ANC's #1, #5, #3, ... + +........................................................................ +.............................. CYCLE 11 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183276 -0.401183E+02 0.525E-02 3.57 0.0 T + 2 -40.1183287 -0.107831E-05 0.310E-02 3.57 1.0 T + 3 -40.1183283 0.417929E-06 0.617E-03 3.57 3.5 T + 4 -40.1183289 -0.607625E-06 0.171E-03 3.57 12.8 T + 5 -40.1183289 -0.370881E-07 0.847E-04 3.57 25.8 T + 6 -40.1183289 -0.251369E-08 0.421E-04 3.57 51.8 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6285761 Eh change -0.2586963E-04 Eh + gradient norm : 0.0016430 Eh/α predicted -0.1845934E-04 ( -28.64%) + displ. norm : 0.1573098 α lambda -0.2699201E-04 + maximum displ.: 0.0984452 α in ANC's #5, #2, #1, ... + +........................................................................ +.............................. CYCLE 12 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1186375 -0.401186E+02 0.731E-02 3.58 0.0 T + 2 -40.1186388 -0.131242E-05 0.429E-02 3.58 1.0 T + 3 -40.1186381 0.720534E-06 0.839E-03 3.58 2.6 T + 4 -40.1186392 -0.106787E-05 0.211E-03 3.58 10.4 T + 5 -40.1186392 -0.343614E-07 0.108E-03 3.58 20.3 T + 6 -40.1186392 -0.298086E-08 0.454E-04 3.58 48.0 T + 7 -40.1186392 -0.812861E-09 0.110E-04 3.58 197.5 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6286038 Eh change -0.2768315E-04 Eh + gradient norm : 0.0027442 Eh/α predicted -0.1364715E-04 ( -50.70%) + displ. norm : 0.1013832 α lambda -0.2789280E-04 + maximum displ.: 0.0661593 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 13 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1184067 -0.401184E+02 0.473E-02 3.58 0.0 T + 2 -40.1184072 -0.482668E-06 0.277E-02 3.58 1.0 T + 3 -40.1184064 0.826756E-06 0.802E-03 3.58 2.7 T + 4 -40.1184074 -0.105631E-05 0.120E-03 3.58 18.2 T + 5 -40.1184074 -0.514010E-08 0.626E-04 3.58 34.9 T + 6 -40.1184074 -0.537220E-09 0.274E-04 3.58 79.7 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6286283 Eh change -0.2455108E-04 Eh + gradient norm : 0.0027295 Eh/α predicted -0.1409258E-04 ( -42.60%) + displ. norm : 0.2864969 α lambda -0.8058617E-04 + maximum displ.: 0.1787946 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 14 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1176567 -0.401177E+02 0.130E-01 3.60 0.0 T + 2 -40.1176599 -0.326805E-05 0.762E-02 3.60 1.0 T + 3 -40.1176545 0.546752E-05 0.212E-02 3.60 1.0 T + 4 -40.1176615 -0.700881E-05 0.313E-03 3.60 7.0 T + 5 -40.1176615 -0.313757E-07 0.163E-03 3.60 13.3 T + 6 -40.1176615 -0.260915E-08 0.727E-04 3.60 30.0 T + 7 -40.1176615 -0.358374E-08 0.180E-04 3.60 121.1 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6286767 Eh change -0.4841565E-04 Eh + gradient norm : 0.0033977 Eh/α predicted -0.4360425E-04 ( -9.94%) + displ. norm : 0.2888704 α lambda 0.5212031E-04 + maximum displ.: 0.1801377 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 15 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1147967 -0.401148E+02 0.133E-01 3.61 0.0 T + 2 -40.1148008 -0.405550E-05 0.776E-02 3.61 1.0 T + 3 -40.1147955 0.528461E-05 0.217E-02 3.60 1.0 T + 4 -40.1148024 -0.686581E-05 0.345E-03 3.60 6.3 T + 5 -40.1148024 -0.589179E-07 0.185E-03 3.60 11.8 T + 6 -40.1148024 -0.572773E-08 0.871E-04 3.60 25.0 T + 7 -40.1148024 -0.316101E-08 0.161E-04 3.60 135.1 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6286132 Eh change 0.6349408E-04 Eh + gradient norm : 0.0088066 Eh/α predicted 0.2823121E-04 ( -55.54%) + displ. norm : 0.2001140 α lambda -0.1713028E-03 + maximum displ.: 0.1353223 α in ANC's #5, #2, #4, ... + +........................................................................ +.............................. CYCLE 16 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1185368 -0.401185E+02 0.971E-02 3.61 0.0 T + 2 -40.1185401 -0.330532E-05 0.568E-02 3.61 1.0 T + 3 -40.1185378 0.227923E-05 0.156E-02 3.61 1.4 T + 4 -40.1185410 -0.318264E-05 0.296E-03 3.61 7.4 T + 5 -40.1185410 -0.599046E-07 0.159E-03 3.61 13.7 T + 6 -40.1185411 -0.568336E-08 0.767E-04 3.61 28.5 T + 7 -40.1185411 -0.166774E-08 0.117E-04 3.61 186.9 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6286946 Eh change -0.8135821E-04 Eh + gradient norm : 0.0025433 Eh/α predicted -0.8908313E-04 ( 9.49%) + displ. norm : 0.0560033 α lambda -0.2012440E-04 + maximum displ.: 0.0409852 α in ANC's #3, #2, #5, ... + +........................................................................ +.............................. CYCLE 17 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183693 -0.401184E+02 0.230E-02 3.60 0.0 T + 2 -40.1183698 -0.517427E-06 0.136E-02 3.60 1.6 T + 3 -40.1183696 0.195149E-06 0.508E-03 3.60 4.3 T + 4 -40.1183698 -0.260738E-06 0.116E-03 3.60 18.8 T + 5 -40.1183699 -0.172422E-07 0.311E-04 3.60 70.1 T + 6 -40.1183699 -0.220012E-09 0.181E-04 3.60 120.8 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6287058 Eh change -0.1123638E-04 Eh + gradient norm : 0.0020776 Eh/α predicted -0.1009818E-04 ( -10.13%) + displ. norm : 0.0483315 α lambda -0.1847019E-04 + maximum displ.: 0.0371277 α in ANC's #4, #1, #7, ... + +........................................................................ +.............................. CYCLE 18 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1186915 -0.401187E+02 0.200E-02 3.60 0.0 T + 2 -40.1186917 -0.164019E-06 0.118E-02 3.60 1.9 T + 3 -40.1186916 0.101627E-06 0.273E-03 3.61 8.0 T + 4 -40.1186917 -0.128328E-06 0.606E-04 3.60 36.0 T + 5 -40.1186917 -0.598261E-08 0.265E-04 3.60 82.4 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6287214 Eh change -0.1560473E-04 Eh + gradient norm : 0.0013403 Eh/α predicted -0.9257341E-05 ( -40.68%) + displ. norm : 0.2234878 α lambda -0.4081897E-04 + maximum displ.: 0.1596986 α in ANC's #4, #5, #1, ... + +........................................................................ +.............................. CYCLE 19 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1185551 -0.401186E+02 0.867E-02 3.61 0.0 T + 2 -40.1185571 -0.206825E-05 0.510E-02 3.61 1.0 T + 3 -40.1185563 0.799277E-06 0.802E-03 3.61 2.7 T + 4 -40.1185575 -0.114718E-05 0.279E-03 3.61 7.8 T + 5 -40.1185576 -0.118607E-06 0.128E-03 3.61 17.1 T + 6 -40.1185576 -0.295716E-08 0.580E-04 3.61 37.6 T + 7 -40.1185576 -0.203170E-08 0.108E-04 3.61 202.0 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6287573 Eh change -0.3588865E-04 Eh + gradient norm : 0.0027651 Eh/α predicted -0.2086762E-04 ( -41.85%) + displ. norm : 0.0752154 α lambda -0.1772956E-04 + maximum displ.: 0.0435917 α in ANC's #5, #4, #7, ... + +........................................................................ +.............................. CYCLE 20 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183754 -0.401184E+02 0.283E-02 3.62 0.0 T + 2 -40.1183756 -0.169082E-06 0.167E-02 3.62 1.3 T + 3 -40.1183754 0.152306E-06 0.364E-03 3.62 6.0 T + 4 -40.1183757 -0.219722E-06 0.858E-04 3.62 25.4 T + 5 -40.1183757 -0.319466E-08 0.461E-04 3.62 47.3 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6287729 Eh change -0.1553614E-04 Eh + gradient norm : 0.0026771 Eh/α predicted -0.8915589E-05 ( -42.61%) + displ. norm : 0.2360893 α lambda -0.6859477E-04 + maximum displ.: 0.1418871 α in ANC's #5, #4, #3, ... + * RMSD in coord.: 0.5411952 α energy gain -0.3092335E-01 Eh + +generating ANC from exact Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 8.138378755533200E-003 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.010000 0.010636 0.011332 0.012597 0.016708 0.018981 + 0.022448 0.027985 0.029597 0.031856 0.040022 0.048499 + Highest eigenvalues + 1.852031 1.899259 2.043706 2.087174 2.379936 2.394630 + + +........................................................................ +.............................. CYCLE 21 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1179120 -0.401179E+02 0.885E-02 3.62 0.0 T + 2 -40.1179133 -0.133405E-05 0.522E-02 3.62 1.0 T + 3 -40.1179121 0.119949E-05 0.103E-02 3.62 2.1 T + 4 -40.1179139 -0.184816E-05 0.266E-03 3.62 8.2 T + 5 -40.1179140 -0.234244E-07 0.145E-03 3.62 15.1 T + 6 -40.1179140 -0.236582E-08 0.323E-04 3.62 67.5 T + 7 -40.1179140 -0.938108E-09 0.114E-04 3.62 191.4 T + SCC iter. ... 0 min, 0.004 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6288176 Eh change -0.4471495E-04 Eh + gradient norm : 0.0036450 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.0307905 α lambda -0.2583786E-04 + maximum displ.: 0.0202914 α in ANC's #4, #2, #6, ... + +........................................................................ +.............................. CYCLE 22 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1189465 -0.401189E+02 0.157E-02 3.63 0.0 T + 2 -40.1189468 -0.273109E-06 0.935E-03 3.63 2.3 T + 3 -40.1189467 0.639308E-07 0.312E-03 3.63 7.0 T + 4 -40.1189468 -0.102600E-06 0.603E-04 3.63 36.2 T + 5 -40.1189468 -0.269822E-08 0.290E-04 3.63 75.1 T + SCC iter. ... 0 min, 0.001 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6288380 Eh change -0.2038786E-04 Eh + gradient norm : 0.0009972 Eh/α predicted -0.1394502E-04 ( -31.60%) + displ. norm : 0.0843918 α lambda -0.2280515E-04 + maximum displ.: 0.0539255 α in ANC's #4, #2, #3, ... + +........................................................................ +.............................. CYCLE 23 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1199557 -0.401200E+02 0.381E-02 3.63 0.0 T + 2 -40.1199561 -0.359688E-06 0.225E-02 3.63 1.0 T + 3 -40.1199559 0.243629E-06 0.452E-03 3.63 4.8 T + 4 -40.1199562 -0.326370E-06 0.772E-04 3.63 28.3 T + 5 -40.1199562 -0.345784E-08 0.416E-04 3.63 52.4 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6288581 Eh change -0.2010352E-04 Eh + gradient norm : 0.0025723 Eh/α predicted -0.1144229E-04 ( -43.08%) + displ. norm : 0.0479586 α lambda -0.1394153E-04 + maximum displ.: 0.0294989 α in ANC's #2, #4, #6, ... + +........................................................................ +.............................. CYCLE 24 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1197431 -0.401197E+02 0.173E-02 3.62 0.0 T + 2 -40.1197432 -0.324421E-07 0.102E-02 3.63 2.1 T + 3 -40.1197432 0.597569E-08 0.954E-04 3.63 22.9 T + 4 -40.1197432 -0.115832E-07 0.378E-04 3.63 57.7 T + SCC iter. ... 0 min, 0.000 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6288705 Eh change -0.1247700E-04 Eh + gradient norm : 0.0020613 Eh/α predicted -0.6987084E-05 ( -44.00%) + displ. norm : 0.1774739 α lambda -0.4838707E-04 + maximum displ.: 0.1067109 α in ANC's #2, #4, #3, ... + +........................................................................ +.............................. CYCLE 25 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1184906 -0.401185E+02 0.602E-02 3.61 0.0 T + 2 -40.1184912 -0.566912E-06 0.355E-02 3.61 1.0 T + 3 -40.1184909 0.257331E-06 0.474E-03 3.61 4.6 T + 4 -40.1184913 -0.357674E-06 0.150E-03 3.61 14.5 T + 5 -40.1184913 -0.232383E-07 0.620E-04 3.61 35.2 T + 6 -40.1184913 -0.287557E-09 0.220E-04 3.61 99.2 T + SCC iter. ... 0 min, 0.001 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6288991 Eh change -0.2853967E-04 Eh + gradient norm : 0.0019951 Eh/α predicted -0.2495967E-04 ( -12.54%) + displ. norm : 0.0774954 α lambda -0.1318059E-04 + maximum displ.: 0.0444889 α in ANC's #2, #3, #8, ... + +........................................................................ +.............................. CYCLE 26 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1183331 -0.401183E+02 0.232E-02 3.61 0.0 T + 2 -40.1183332 -0.126316E-06 0.138E-02 3.61 1.6 T + 3 -40.1183330 0.167978E-06 0.372E-03 3.61 5.9 T + 4 -40.1183332 -0.215928E-06 0.676E-04 3.61 32.3 T + 5 -40.1183332 -0.161980E-08 0.325E-04 3.61 67.2 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6289152 Eh change -0.1608332E-04 Eh + gradient norm : 0.0025142 Eh/α predicted -0.6634074E-05 ( -58.75%) + displ. norm : 0.1245584 α lambda -0.4620467E-04 + maximum displ.: 0.0575185 α in ANC's #2, #5, #8, ... + +........................................................................ +.............................. CYCLE 27 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1186257 -0.401186E+02 0.454E-02 3.60 0.0 T + 2 -40.1186261 -0.406138E-06 0.269E-02 3.60 1.0 T + 3 -40.1186255 0.590913E-06 0.714E-03 3.60 3.1 T + 4 -40.1186263 -0.770254E-06 0.126E-03 3.60 17.3 T + 5 -40.1186263 -0.491143E-08 0.652E-04 3.60 33.5 T + 6 -40.1186263 -0.914561E-09 0.261E-04 3.60 83.7 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6289492 Eh change -0.3406553E-04 Eh + gradient norm : 0.0026800 Eh/α predicted -0.2347066E-04 ( -31.10%) + displ. norm : 0.1948358 α lambda -0.4068541E-04 + maximum displ.: 0.0905875 α in ANC's #2, #3, #8, ... + +........................................................................ +.............................. CYCLE 28 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1176577 -0.401177E+02 0.600E-02 3.59 0.0 T + 2 -40.1176584 -0.746246E-06 0.355E-02 3.59 1.0 T + 3 -40.1176578 0.665803E-06 0.813E-03 3.59 2.7 T + 4 -40.1176587 -0.923219E-06 0.184E-03 3.59 11.9 T + 5 -40.1176587 -0.153070E-07 0.894E-04 3.59 24.4 T + 6 -40.1176587 -0.101013E-08 0.349E-04 3.59 62.5 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6289666 Eh change -0.1741348E-04 Eh + gradient norm : 0.0046219 Eh/α predicted -0.2113757E-04 ( 21.39%) + displ. norm : 0.0532952 α lambda -0.4393078E-04 + maximum displ.: 0.0380299 α in ANC's #4, #5, #2, ... + +........................................................................ +.............................. CYCLE 29 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190486 -0.401190E+02 0.335E-02 3.60 0.0 T + 2 -40.1190492 -0.540190E-06 0.194E-02 3.60 1.1 T + 3 -40.1190492 -0.787683E-08 0.295E-03 3.60 7.4 T + 4 -40.1190492 -0.384613E-07 0.106E-03 3.60 20.6 T + 5 -40.1190492 -0.859720E-08 0.537E-04 3.60 40.7 T + 6 -40.1190492 -0.408349E-09 0.147E-04 3.60 148.7 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6289842 Eh change -0.1751168E-04 Eh + gradient norm : 0.0021058 Eh/α predicted -0.2202987E-04 ( 25.80%) + displ. norm : 0.0614082 α lambda -0.1977848E-04 + maximum displ.: 0.0307303 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 30 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1188631 -0.401189E+02 0.171E-02 3.59 0.0 T + 2 -40.1188632 -0.373429E-07 0.103E-02 3.59 2.1 T + 3 -40.1188632 0.165961E-07 0.135E-03 3.59 16.1 T + 4 -40.1188632 -0.289689E-07 0.456E-04 3.59 47.8 T + 5 -40.1188632 -0.103885E-08 0.210E-04 3.59 104.1 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290002 Eh change -0.1606362E-04 Eh + gradient norm : 0.0015356 Eh/α predicted -0.9926767E-05 ( -38.20%) + displ. norm : 0.2617244 α lambda -0.3761956E-04 + maximum displ.: 0.1321839 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 31 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1173693 -0.401174E+02 0.706E-02 3.59 0.0 T + 2 -40.1173705 -0.112826E-05 0.420E-02 3.59 1.0 T + 3 -40.1173704 0.424134E-07 0.505E-03 3.59 4.3 T + 4 -40.1173707 -0.266583E-06 0.213E-03 3.59 10.2 T + 5 -40.1173707 -0.323246E-07 0.107E-03 3.59 20.4 T + 6 -40.1173707 -0.408203E-08 0.368E-04 3.59 59.3 T + 7 -40.1173707 -0.953115E-09 0.137E-04 3.59 159.6 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6289942 Eh change 0.6017714E-05 Eh + gradient norm : 0.0058829 Eh/α predicted -0.1938403E-04 (-422.12%) + displ. norm : 0.1077304 α lambda -0.7502163E-04 + maximum displ.: 0.0540127 α in ANC's #2, #5, #8, ... + +........................................................................ +.............................. CYCLE 32 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1191822 -0.401192E+02 0.398E-02 3.60 0.0 T + 2 -40.1191832 -0.962158E-06 0.231E-02 3.60 1.0 T + 3 -40.1191830 0.176528E-06 0.591E-03 3.60 3.7 T + 4 -40.1191833 -0.292003E-06 0.184E-03 3.60 11.9 T + 5 -40.1191833 -0.304936E-07 0.738E-04 3.60 29.6 T + 6 -40.1191833 -0.513722E-09 0.297E-04 3.60 73.6 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290262 Eh change -0.3202584E-04 Eh + gradient norm : 0.0026104 Eh/α predicted -0.3794824E-04 ( 18.49%) + displ. norm : 0.0283472 α lambda -0.2015445E-04 + maximum displ.: 0.0174111 α in ANC's #5, #4, #13, ... + +........................................................................ +.............................. CYCLE 33 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190719 -0.401191E+02 0.191E-02 3.60 0.0 T + 2 -40.1190720 -0.619881E-07 0.113E-02 3.60 1.9 T + 3 -40.1190719 0.711273E-07 0.242E-03 3.60 9.0 T + 4 -40.1190720 -0.940938E-07 0.450E-04 3.60 48.5 T + 5 -40.1190720 -0.763386E-09 0.252E-04 3.60 86.6 T + SCC iter. ... 0 min, 0.001 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6290386 Eh change -0.1237403E-04 Eh + gradient norm : 0.0009959 Eh/α predicted -0.1008908E-04 ( -18.47%) + displ. norm : 0.0855526 α lambda -0.1202650E-04 + maximum displ.: 0.0445680 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 34 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190044 -0.401190E+02 0.224E-02 3.60 0.0 T + 2 -40.1190044 -0.546261E-07 0.134E-02 3.60 1.6 T + 3 -40.1190044 0.264215E-07 0.159E-03 3.60 13.7 T + 4 -40.1190045 -0.462686E-07 0.554E-04 3.60 39.4 T + 5 -40.1190045 -0.118587E-08 0.284E-04 3.60 76.8 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -39.6290533 Eh change -0.1466961E-04 Eh + gradient norm : 0.0007338 Eh/α predicted -0.6034364E-05 ( -58.86%) + displ. norm : 0.2568364 α lambda -0.2620751E-04 + maximum displ.: 0.1425975 α in ANC's #6, #3, #8, ... + +........................................................................ +.............................. CYCLE 35 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1177159 -0.401177E+02 0.627E-02 3.60 0.0 T + 2 -40.1177165 -0.603553E-06 0.375E-02 3.60 1.0 T + 3 -40.1177164 0.102439E-06 0.415E-03 3.60 5.3 T + 4 -40.1177167 -0.257603E-06 0.174E-03 3.60 12.6 T + 5 -40.1177167 -0.222142E-07 0.887E-04 3.60 24.6 T + 6 -40.1177167 -0.245725E-08 0.279E-04 3.60 78.2 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290576 Eh change -0.4296815E-05 Eh + gradient norm : 0.0044004 Eh/α predicted -0.1348688E-04 ( 213.88%) + displ. norm : 0.0630175 α lambda -0.3571172E-04 + maximum displ.: 0.0301295 α in ANC's #3, #6, #8, ... + +........................................................................ +.............................. CYCLE 36 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1189100 -0.401189E+02 0.215E-02 3.60 0.0 T + 2 -40.1189104 -0.354283E-06 0.124E-02 3.60 1.8 T + 3 -40.1189104 0.327878E-08 0.285E-03 3.60 7.7 T + 4 -40.1189104 -0.345987E-07 0.987E-04 3.60 22.1 T + 5 -40.1189104 -0.880928E-08 0.443E-04 3.60 49.3 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290755 Eh change -0.1789170E-04 Eh + gradient norm : 0.0010353 Eh/α predicted -0.1793554E-04 ( 0.25%) + displ. norm : 0.0409635 α lambda -0.3447304E-05 + maximum displ.: 0.0210173 α in ANC's #6, #3, #7, ... + +........................................................................ +.............................. CYCLE 37 .............................. +........................................................................ + + iter E dE RMSdq gap omega full diag + 1 -40.1190796 -0.401191E+02 0.111E-02 3.60 0.0 T + 2 -40.1190796 -0.182694E-07 0.659E-03 3.60 3.3 T + 3 -40.1190796 -0.413095E-09 0.574E-04 3.60 38.0 T + 4 -40.1190796 -0.337060E-08 0.252E-04 3.60 86.4 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.000 sec + * total energy : -39.6290796 Eh change -0.4114120E-05 Eh + gradient norm : 0.0005068 Eh/α predicted -0.1727946E-05 ( -58.00%) + displ. norm : 0.1214180 α lambda -0.6929277E-05 + maximum displ.: 0.0634893 α in ANC's #6, #3, #7, ... + + *** GEOMETRY OPTIMIZATION CONVERGED AFTER 37 ITERATIONS *** + +------------------------------------------------------------------------ + total energy gain : -0.0312301 Eh -19.5972 kcal/mol + total RMSD : 0.6592446 a0 0.3489 Å + total power (kW/mol): -2.2160680 (step) -532.4318 (real) +------------------------------------------------------------------------ + + ANCopt (total) 0 d, 0 h, 0 min, 0.154 sec + optimizer setup ... 0 min, 0.000 sec ( 0.000%) + model hessian ... 0 min, 0.003 sec ( 1.948%) + ANC generation ... 0 min, 0.000 sec ( 0.000%) + coordinate transformation ... 0 min, 0.000 sec ( 0.000%) + single point calculation ... 0 min, 0.145 sec ( 94.156%) + optimization log ... 0 min, 0.004 sec ( 2.597%) + hessian update ... 0 min, 0.002 sec ( 1.299%) + rational function ... 0 min, 0.000 sec ( 0.000%) + +================ + final structure: +================ +21 + xtb: 6.7.1pre (5071a88) +C -2.72481777440572 -2.22947881596346 -0.04488401134471 +C -2.10882728597901 -0.89408970332902 0.25464387581605 +O -2.54853942848800 -0.06162083940344 0.99717440111445 +O -0.95092022962154 -0.76907522764325 -0.42711560665217 +C -0.15052762516257 0.33814201554585 -0.25789472124907 +C -0.65227850219745 1.62332956523769 -0.40358526810194 +C 0.19453518992634 2.71124511411445 -0.28640513657572 +C 1.54501760141120 2.52462675913669 -0.03879244805147 +C 2.04982539878871 1.24668187629283 0.10188054723452 +C 1.21185276644353 0.13786439806838 0.00430356887800 +C 1.74465123680809 -1.22873735802853 0.21449612252896 +O 1.09274646460666 -2.21417893398441 0.44784101774560 +O 3.08612493026723 -1.27231264049587 0.13972049249101 +H -2.81750153311249 -2.36098885506028 -1.11998934822302 +H -3.69557998624782 -2.30480070856311 0.43481350914412 +H -2.05860924428458 -3.00326062755127 0.33190686650374 +H -1.70330739675152 1.76295675369840 -0.60090609042460 +H -0.20458966060194 3.70845406988180 -0.39326466575571 +H 2.20277718826629 3.37581025154521 0.04781341103266 +H 3.09793016014998 1.08908946119163 0.30130220316702 +H 3.39023773018449 -2.17975655469045 0.29704128072247 + + Bond Distances (Angstroems) + --------------------------- +C1-C2=1.5008 C1-H14=1.0871 C1-H15=1.0854 C1-H16=1.0884 C2-C1=1.5008 C2-O3=1.1990 +C2-O4=1.3495 O3-C2=1.1990 O4-C2=1.3495 O4-C5=1.3767 C5-O4=1.3767 C5-C6=1.3873 +C5-C10=1.4018 C6-C5=1.3873 C6-C7=1.3836 C6-H17=1.0785 C7-C6=1.3836 C7-C8=1.3856 +C7-H18=1.0794 C8-C7=1.3856 C8-C9=1.3812 C8-H19=1.0792 C9-C8=1.3812 C9-C10=1.3933 +C9-H20=1.0785 C10-C5=1.4018 C10-C9=1.3933 C10-C11=1.4818 C11-C10=1.4818 C11-O12=1.2044 +C11-O13=1.3443 O12-C11=1.2044 O13-C11=1.3443 O13-H21=0.9699 H14-C1=1.0871 H15-C1=1.0854 +H16-C1=1.0884 H17-C6=1.0785 H18-C7=1.0794 H19-C8=1.0792 H20-C9=1.0785 H21-O13=0.9699 + C H Rav=1.0823 sigma=0.0041 Rmin=1.0785 Rmax=1.0884 7 + C C Rav=1.4144 sigma=0.0450 Rmin=1.3812 Rmax=1.5008 8 + O H Rav=0.9699 sigma=0.0000 Rmin=0.9699 Rmax=0.9699 1 + O C Rav=1.2948 sigma=0.0768 Rmin=1.1990 Rmax=1.3767 5 + + selected bond angles (degree) + -------------------- +H14-C1-C2=109.88 H15-C1-C2=109.91 H15-C1-H14=110.64 H16-C1-C2=108.20 +H16-C1-H14=107.97 H16-C1-H15=110.19 O3-C2-C1=126.22 O4-C2-C1=109.50 +O4-C2-O3=124.28 C5-O4-C2=120.75 C6-C5-O4=121.46 C10-C5-O4=118.24 +C10-C5-C6=120.23 C7-C6-C5=119.88 H17-C6-C5=119.45 H17-C6-C7=120.67 +C8-C7-C6=120.38 H18-C7-C6=119.45 H18-C7-C8=120.17 C9-C8-C7=119.94 +H19-C8-C7=120.14 H19-C8-C9=119.92 C10-C9-C8=120.62 H20-C9-C8=120.61 +H20-C9-C10=118.76 C9-C10-C5=118.94 C11-C10-C5=120.52 C11-C10-C9=120.52 + + selected dihedral angles (degree) + --------------------------------- +O3-C2-C1-H14=127.73 O3-C2-C1-H15= 5.75 O3-C2-C1-H16=245.39 O4-C2-C1-H14=306.62 +O4-C2-C1-H15=184.64 O4-C2-C1-H16= 64.28 C5-O4-C2-C1=184.02 C5-O4-C2-O3= 2.93 +C6-C5-O4-C2=306.71 C10-C5-O4-C2=129.76 C7-C6-C5-O4=182.95 C7-C6-C5-C10=359.84 +H17-C6-C5-O4= 3.37 H17-C6-C5-C10=180.26 C8-C7-C6-C5= 0.72 C8-C7-C6-H17=180.29 +H18-C7-C6-C5=180.48 H18-C7-C6-H17= 0.06 C9-C8-C7-C6=359.53 C9-C8-C7-H18=179.77 +H19-C8-C7-C6=179.75 H19-C8-C7-H18= 0.00 C10-C9-C8-C7=359.66 C10-C9-C8-H19=179.44 +H20-C9-C8-C7=180.41 H20-C9-C8-H19= 0.20 C9-C10-C5-O4=176.36 C9-C10-C5-C6=359.37 +C11-C10-C5-O4=354.55 C11-C10-C5-C6=177.56 C5-C10-C9-C8= 0.89 C5-C10-C9-H20=180.15 +C11-C10-C9-C8=182.70 C11-C10-C9-H20= 1.96 + ------------------------------------------------- + | Final Singlepoint | + ------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : # basis functions 60 : + : # atomic orbitals 60 : + : # shells 34 : + : # electrons 68 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : 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 : + : net charge 0 : + : unpaired electrons 0 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -40.1190796 -0.401191E+02 0.138E-04 3.60 0.0 T + 2 -40.1190796 -0.566303E-10 0.879E-05 3.60 248.4 T + 3 -40.1190796 -0.348166E-10 0.537E-05 3.60 406.3 T + + *** convergence criteria satisfied after 3 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.7495054 -20.3951 + ... ... ... ... + 28 2.0000 -0.4745697 -12.9137 + 29 2.0000 -0.4620757 -12.5737 + 30 2.0000 -0.4506186 -12.2620 + 31 2.0000 -0.4312055 -11.7337 + 32 2.0000 -0.4248040 -11.5595 + 33 2.0000 -0.4179554 -11.3731 + 34 2.0000 -0.4160635 -11.3217 (HOMO) + 35 -0.2835938 -7.7170 (LUMO) + 36 -0.2501794 -6.8077 + 37 -0.2245437 -6.1101 + 38 -0.2009302 -5.4676 + 39 -0.1053331 -2.8663 + ... ... ... + 60 0.6831792 18.5903 + ------------------------------------------------------------- + HL-Gap 0.1324697 Eh 3.6047 eV + Fermi-level -0.3498287 Eh -9.5193 eV + + SCC (total) 0 d, 0 h, 0 min, 0.001 sec + SCC setup ... 0 min, 0.000 sec ( 0.000%) + Dispersion ... 0 min, 0.000 sec ( 0.000%) + classical contributions ... 0 min, 0.000 sec ( 0.000%) + integral evaluation ... 0 min, 0.000 sec ( 0.000%) + iterations ... 0 min, 0.001 sec (100.000%) + molecular gradient ... 0 min, 0.000 sec ( 0.000%) + printout ... 0 min, 0.000 sec ( 0.000%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -39.629079572158 Eh :: + :: gradient norm 0.000508413879 Eh/a0 :: + :: HOMO-LUMO gap 3.604684056817 eV :: + ::.................................................:: + :: SCC energy -40.119017532437 Eh :: + :: -> isotropic ES 0.092361468049 Eh :: + :: -> anisotropic ES -0.000346221720 Eh :: + :: -> anisotropic XC 0.006156623680 Eh :: + :: -> dispersion -0.018623600339 Eh :: + :: repulsion energy 0.489937960279 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ------------------------------------------------- + | Property Printout | + ------------------------------------------------- + + * Orbital Energies and Occupations + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.7495054 -20.3951 + ... ... ... ... + 22 2.0000 -0.5087849 -13.8447 + 23 2.0000 -0.4960573 -13.4984 + 24 2.0000 -0.4907091 -13.3529 + 25 2.0000 -0.4841037 -13.1731 + 26 2.0000 -0.4826164 -13.1327 + 27 2.0000 -0.4800485 -13.0628 + 28 2.0000 -0.4745697 -12.9137 + 29 2.0000 -0.4620757 -12.5737 + 30 2.0000 -0.4506186 -12.2620 + 31 2.0000 -0.4312055 -11.7337 + 32 2.0000 -0.4248040 -11.5595 + 33 2.0000 -0.4179554 -11.3731 + 34 2.0000 -0.4160635 -11.3217 (HOMO) + 35 -0.2835938 -7.7170 (LUMO) + 36 -0.2501794 -6.8077 + 37 -0.2245437 -6.1101 + 38 -0.2009302 -5.4676 + 39 -0.1053331 -2.8663 + 40 0.0211699 0.5761 + 41 0.0491159 1.3365 + 42 0.1182651 3.2182 + 43 0.1254525 3.4137 + 44 0.1508515 4.1049 + 45 0.1568363 4.2677 + ... ... ... + 60 0.6831792 18.5903 + ------------------------------------------------------------- + HL-Gap 0.1324697 Eh 3.6047 eV + Fermi-level -0.3498287 Eh -9.5193 eV + + # Z covCN q C6AA α(0) + 1 6 C 3.754 -0.149 23.440 6.904 + 2 6 C 2.710 0.369 20.748 7.456 + 3 8 O 0.856 -0.396 21.606 6.232 + 4 8 O 1.709 -0.239 17.956 5.721 + 5 6 C 2.873 0.158 24.577 8.127 + 6 6 C 2.916 -0.040 28.995 8.830 + 7 6 C 2.921 -0.019 28.489 8.753 + 8 6 C 2.917 -0.031 28.773 8.796 + 9 6 C 2.923 -0.021 28.536 8.760 + 10 6 C 2.969 -0.031 28.778 8.799 + 11 6 C 2.695 0.362 20.851 7.473 + 12 8 O 0.856 -0.408 21.843 6.266 + 13 8 O 1.660 -0.381 20.475 6.108 + 14 1 H 0.925 0.080 1.984 2.203 + 15 1 H 0.925 0.077 2.010 2.217 + 16 1 H 0.925 0.095 1.836 2.119 + 17 1 H 0.926 0.068 2.107 2.270 + 18 1 H 0.926 0.056 2.252 2.347 + 19 1 H 0.926 0.052 2.292 2.367 + 20 1 H 0.926 0.069 2.092 2.262 + 21 1 H 0.804 0.330 0.637 1.254 + + Mol. C6AA /au·bohr⁶ : 5544.879811 + Mol. C8AA /au·bohr⁸ : 132437.720148 + Mol. α(0) /au : 115.264684 + + +Wiberg/Mayer (AO) data. +largest (>0.10) Wiberg bond orders for each atom + + --------------------------------------------------------------------------- + # Z sym total # sym WBO # sym WBO # sym WBO + --------------------------------------------------------------------------- + 1 6 C 3.988 -- 2 C 0.993 15 H 0.982 14 H 0.965 + 16 H 0.955 + 2 6 C 3.909 -- 3 O 1.775 4 O 1.080 1 C 0.993 + 3 8 O 2.057 -- 2 C 1.775 4 O 0.160 + 4 8 O 2.361 -- 2 C 1.080 5 C 1.001 3 O 0.160 + 5 6 C 3.931 -- 6 C 1.399 10 C 1.333 4 O 1.001 + 6 6 C 3.988 -- 7 C 1.439 5 C 1.399 17 H 0.965 + 9 C 0.105 + 7 6 C 3.990 -- 6 C 1.439 8 C 1.428 18 H 0.969 + 10 C 0.100 + 8 6 C 3.991 -- 9 C 1.453 7 C 1.428 19 H 0.969 + 9 6 C 3.987 -- 8 C 1.453 10 C 1.389 20 H 0.964 + 6 C 0.105 + 10 6 C 3.986 -- 9 C 1.389 5 C 1.333 11 C 1.011 + 7 C 0.100 + 11 6 C 3.920 -- 12 O 1.743 13 O 1.116 10 C 1.011 + 12 8 O 2.039 -- 11 C 1.743 13 O 0.170 + 13 8 O 2.191 -- 11 C 1.116 21 H 0.867 12 O 0.170 + 14 1 H 0.994 -- 1 C 0.965 + 15 1 H 0.993 -- 1 C 0.982 + 16 1 H 0.991 -- 1 C 0.955 + 17 1 H 0.995 -- 6 C 0.965 + 18 1 H 0.996 -- 7 C 0.969 + 19 1 H 0.997 -- 8 C 0.969 + 20 1 H 0.994 -- 9 C 0.964 + 21 1 H 0.890 -- 13 O 0.867 + --------------------------------------------------------------------------- + +Topologies differ in total number of bonds +Writing topology from bond orders to xtbtopo.mol + +molecular dipole: + x y z tot (Debye) + q only: 0.690 0.359 -0.636 + full: 0.817 0.186 -0.696 2.769 +molecular quadrupole (traceless): + xx xy yy xz yz zz + q only: 2.675 4.329 4.280 5.350 -0.241 -6.955 + q+dip: 3.253 1.693 5.695 8.011 -0.838 -8.948 + full: 1.975 1.913 4.005 7.603 -0.804 -5.980 + + ------------------------------------------------- + | Geometry Summary | + ------------------------------------------------- + + molecular mass/u : 180.1577688 + center of mass at/Å : 0.1242934 -0.1009328 0.0684658 + moments of inertia/u·Å² : 0.4655610E+03 0.6839436E+03 0.1098030E+04 +rotational constants/cm⁻¹ : 0.3620929E-01 0.2464769E-01 0.1535262E-01 + + * 19 selected distances + + # Z # Z value/Å + 2 6 C 3 8 O 1.1990425 + 2 6 C 4 8 O 1.3495087 + 4 8 O 5 6 C 1.3766606 + 5 6 C 6 6 C 1.3873309 + 6 6 C 7 6 C 1.3836131 + 7 6 C 8 6 C 1.3856196 + 8 6 C 9 6 C 1.3812180 + 5 6 C 10 6 C 1.4017631 (max) + 9 6 C 10 6 C 1.3932681 + 11 6 C 12 8 O 1.2043774 + 11 6 C 13 8 O 1.3442627 + 1 6 C 14 1 H 1.0870772 + 1 6 C 15 1 H 1.0854320 + 1 6 C 16 1 H 1.0883674 + 6 6 C 17 1 H 1.0784680 + 7 6 C 18 1 H 1.0794191 + 8 6 C 19 1 H 1.0791950 + 9 6 C 20 1 H 1.0784842 + 13 8 O 21 1 H 0.9698913 (min) + + * 4 distinct bonds (by element types) + + Z Z # av. dist./Å max./Å min./Å + 1 H 6 C 7 1.0823490 1.0883674 1.0784680 + 6 C 6 C 6 1.3888021 1.4017631 1.3812180 + 1 H 8 O 1 0.9698913 0.9698913 0.9698913 + 6 C 8 O 5 1.2947704 1.3766606 1.1990425 + + +optimized geometry written to: xtbopt.xyz + + + ------------------------------------------------- + | TOTAL ENERGY -39.629079572158 Eh | + | GRADIENT NORM 0.000508413879 Eh/α | + | HOMO-LUMO GAP 3.604684056817 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/04/19 at 10:02:03.636 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.181 sec + * cpu-time: 0 d, 0 h, 0 min, 5.344 sec + * ratio c/w: 29.523 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.008 sec + * cpu-time: 0 d, 0 h, 0 min, 0.078 sec + * ratio c/w: 9.766 speedup + ANC optimizer: + * wall-time: 0 d, 0 h, 0 min, 0.159 sec + * cpu-time: 0 d, 0 h, 0 min, 4.875 sec + * ratio c/w: 30.660 speedup + diff --git a/regressionfiles.yaml b/regressionfiles.yaml index c319ef3..5a29206 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -1123,3 +1123,5 @@ regressions: - loc_entry: Turbomole/Turbomole7.5/encoding - loc_entry: Turbomole/Turbomole7.5/mp2_opt - loc_entry: XTB/basicXTB6.5.1/1448.out + - loc_entry: XTB/basicXTB6.7.1/1768_sdf.out + - loc_entry: XTB/basicXTB6.7.1/1768_xyz.out