PyOQP started at 2026-08-02 17:17:59 PyOQP build: OpenQP (git HEAD 2b08607666ca813eefe231490fe66973d86a870b+dirty) ============================================== PyOQP: Symmetry metadata ============================================== PyOQP symmetry status: disabled PyOQP symmetry requested point group: auto PyOQP symmetry requested subgroup: auto PyOQP symmetry detected point group: c1 PyOQP symmetry detected subgroup: c1 PyOQP symmetry label MO: yes PyOQP symmetry label states: yes PyOQP symmetry label modes: yes PyOQP symmetry use integral symmetry: no PyOQP symmetry use response symmetry: no PyOQP symmetry strict: no PyOQP symmetry tolerance: 1e-05 Performance settings (perf = 1) scf.xc_c2f = off (preset) scf.xc_phi_cache = off (preset) scf.xc_incdft = off (preset) scf.grad_cutoff = 1.0d-10 (preset) tdhf.resp_cutoff = 1e-8 (preset) tdhf.fp32 = off (preset) tdhf.zv_warmstart = on (preset) *********************************************************** * * * OpenQP: Open Quantum Platform * * * * Version: 1.0 Aug, 2024 * * * *********************************************************** * The most efficient implementation of MRSF-TDDFT. * *********************************************************** * * * OpenQP was initiated by Prof. Cheol Ho Choi in 2012. * * * * It has since been developed by: * * Dr. Vladimir Mironov * * Dr. Konstantin Komarov * * Mr. Igor Gerasimov * * Dr. Hiroya Nakata * * Dr. Mohsen Mazaherifar * * Mr. Vladimir Makhnev * * Mr. Alireza Lashkaripour * * * * In 2024, Prof. Jingbai Li at Hoffmann Institute of * * Advanced Materials began developing PyOQP. * * * *********************************************************** Job Details: Start Time: Sun Aug 2 17:17:59 2026 Host: redacted Resources Allocated: OpenMP Threads: 16 ============================================== PyOQP: Entering Electronic Energy Calculation ============================================== PyOQP natom: 3 PyOQP charge: 0 ++++++++++++++++++++++++++++++++++++++++ MODULE: apply_basis Setting up basis set information ++++++++++++++++++++++++++++++++++++++++ Basis Sets options ------------------ Basis Sets: 6-31g* Number of Shells = 10 Number of Primitives = 23 Number of Basis Set functions = 19 Maximum Angluar Momentum = 2 AO angular type: Cartesian (6d/10f/15g) ====================== Basis Set Details ====================== Exponent Normalized Coefficient O S 5.48467E+03 8.31724E-01 8.25235E+02 1.53082E+00 1.88047E+02 2.47715E+00 5.29645E+01 3.25628E+00 1.68976E+01 2.79289E+00 5.79964E+00 9.54938E-01 S 1.55396E+01 -6.17934E-01 3.59993E+00 -2.75721E-01 1.01376E+00 8.14208E-01 P 1.55396E+01 3.11694E+00 3.59993E+00 2.40144E+00 1.01376E+00 1.05436E+00 S 2.70006E-01 2.66956E-01 P 2.70006E-01 2.77432E-01 D 8.00000E-01 1.11382E+00 H S 1.87311E+01 2.14935E-01 2.82539E+00 3.64571E-01 6.40122E-01 4.15051E-01 S 1.61278E-01 1.81381E-01 H S 1.87311E+01 2.14935E-01 2.82539E+00 3.64571E-01 6.40122E-01 4.15051E-01 S 1.61278E-01 1.81381E-01 ==================== End of Basis Set Data ==================== ++++++++++++++++++++++++++++++++++++++++ MODULE: int1e Computing H, S and T Matrices ++++++++++++++++++++++++++++++++++++++++ ================================ Cartesian Coordinate in Angstrom ================================ ATOM ZNUC X Y Z -------------------------------------------------------------- 1 8.0 -0.000000000 0.000000000 -0.041061554 2 1.0 -0.533194329 0.533194329 -0.614469223 3 1.0 0.533194329 -0.533194329 -0.614469223 ...... End Of One Electron Integrals ...... ++++++++++++++++++++++++++++++++++++++++ MODULE: Guess_Huckel Initial guess using Huckel theory ++++++++++++++++++++++++++++++++++++++++ ...... End of initial orbital guess ...... Step CPU time (seconds): 0.000 Wall time (seconds): 0.000 Total CPU time (seconds): 0.000 Wall time (seconds): 0.000 ============================================== PyOQP: Orbital Guess ============================================== PyOQP guess type: huckel PyOQP guess file: compute orbitals PyOQP guess alpha: computed PyOQP guess beta: copied PyOQP guess swapmo: ============================================== PyOQP: Normal SCF steps ============================================== PyOQP method: hf PyOQP hf/functional: pbe PyOQP basis: 6-31g* PyOQP scf type: rhf PyOQP scf maxit: 30 PyOQP scf forced attempt: 2 PyOQP scf multiplicity: 1 PyOQP scf convergence: 1e-06 PyOQP scf incremental: True PyOQP diis type: cdiis PyOQP cdiis switch: 0.3 PyOQP vdiis/vshift switch: 0.003 PyOQP vshift: 0.0 ++++++++++++++++++++++++++++++++++++++++ MODULE: HF_DFT_Energy Computing HF/DFT SCF Energy ++++++++++++++++++++++++++++++++++++++++ Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 DFT Threshold = 0.147E-07 Molecular grid: 21862 points in 374 slices Step CPU time (seconds): 0.004 Wall time (seconds): 0.003 Total CPU time (seconds): 0.004 Wall time (seconds): 0.003 SCF options ------------------ SCF type = RHF MaxIT = 30 Conv = 1.00E-06 Converger = c-DIIS MaxDIIS = 7 DIIS reset every 10 iters when error > 5.00E-03 Direct SCF iterations begin. ============================================================================================= Iter Energy Delta E Int Skip DIIS Error Shift Method ============================================================================================= 1 -76.0752448455 -76.0752448455 0 0.75148107 0.000 SD 2 -76.3081561005 -0.2329112550 0 0.13880636 0.000 C-DIIS 3 -76.3186545016 -0.0104984011 0 0.04533245 0.000 C-DIIS 4 -76.3202157388 -0.0015612371 0 0.03010670 0.000 C-DIIS 5 -76.3209025927 -0.0006868539 0 0.00150301 0.000 C-DIIS 6 -76.3209048770 -0.0000022843 0 0.00002538 0.000 C-DIIS 7 -76.3209048783 -0.0000000013 0 0.00000081 0.000 C-DIIS ---------------------------------------------------------------- SCF convergence achieved .... Final RHF energy is -76.3209048783 after 7 iterations DFT: XC energy = -9.2704533133 DFT: total electron density = 10.0001525810 DFT: number of electrons = 10 =============================== Molecular Orbitals and Energies =============================== -------------- Alpha Orbitals ------------- 1 2 3 4 5 -18.7513752225 -0.9135217961 -0.4713365989 -0.3088779057 -0.2285375021 1 O 1 S -0.9925592930 0.2080043187 0.0000000000 0.0906191835 0.0000000000 2 O 1 S -0.0272129385 -0.4655816047 0.0000000000 -0.1818587710 0.0000000000 3 O 1 X -0.0000000000 0.0000000000 -0.3680109396 0.0000000000 0.4534644657 4 O 1 Y 0.0000000000 0.0000000000 0.3680109396 0.0000000000 0.4534644657 5 O 1 Z 0.0010753460 0.1389221312 0.0000000000 -0.5531358872 -0.0000000000 6 O 1 S -0.0109007995 -0.4258361497 -0.0000000000 -0.4198716908 -0.0000000000 7 O 1 X 0.0000000000 -0.0000000000 -0.1838495567 0.0000000000 0.3602887978 8 O 1 Y -0.0000000000 0.0000000000 0.1838495567 -0.0000000000 0.3602887978 9 O 1 Z 0.0000474386 0.0625909626 0.0000000000 -0.3742478118 0.0000000000 10 O 1 XX 0.0083307918 -0.0050395185 0.0000000000 -0.0019696849 0.0000000000 11 O 1 YY 0.0083307918 -0.0050395185 0.0000000000 -0.0019696849 0.0000000000 12 O 1 ZZ 0.0083233908 -0.0172428913 0.0000000000 0.0531223362 0.0000000000 13 O 1 XY 0.0000195389 0.0180730394 0.0000000000 0.0032740150 -0.0000000000 14 O 1 XZ -0.0000000000 0.0000000000 0.0274750543 -0.0000000000 -0.0262087752 15 O 1 YZ 0.0000000000 -0.0000000000 -0.0274750543 0.0000000000 -0.0262087752 16 H 2 S -0.0003528670 -0.1455683242 0.2422720715 0.1398985411 -0.0000000000 17 H 2 S 0.0011438331 -0.0065315917 0.1376864944 0.1113667943 0.0000000000 18 H 3 S -0.0003528670 -0.1455683242 -0.2422720715 0.1398985411 -0.0000000000 19 H 3 S 0.0011438331 -0.0065315917 -0.1376864944 0.1113667943 0.0000000000 6 7 8 9 10 0.0483294210 0.1328277590 0.7438047982 0.8194551941 0.8431642247 1 O 1 S -0.1023854616 0.0000000000 0.0000000000 -0.0351250252 -0.0000000000 2 O 1 S 0.1364967633 0.0000000000 -0.0000000000 0.0337170535 0.0000000000 3 O 1 X 0.0000000000 0.3020630865 -0.1276639545 -0.0000000000 -0.6799758582 4 O 1 Y 0.0000000000 -0.3020630865 0.1276639545 -0.0000000000 -0.6799758582 5 O 1 Z -0.2828752373 0.0000000000 0.0000000000 -0.7769582222 0.0000000000 6 O 1 S 1.2704075492 -0.0000000000 0.0000000000 0.0426539347 -0.0000000000 7 O 1 X -0.0000000000 0.5347700104 -0.3260416621 -0.0000000000 0.7331704902 8 O 1 Y 0.0000000000 -0.5347700104 0.3260416621 0.0000000000 0.7331704902 9 O 1 Z -0.4588579224 0.0000000000 -0.0000000000 0.4928746124 -0.0000000000 10 O 1 XX -0.0495849311 -0.0000000000 -0.0000000000 -0.0495186627 0.0000000000 11 O 1 YY -0.0495849311 0.0000000000 -0.0000000000 -0.0495186627 0.0000000000 12 O 1 ZZ -0.0250245358 -0.0000000000 -0.0000000000 -0.0362942917 0.0000000000 13 O 1 XY -0.0069845849 0.0000000000 -0.0000000000 0.1520099338 0.0000000000 14 O 1 XZ 0.0000000000 -0.0123320928 -0.1435771724 -0.0000000000 -0.0121793744 15 O 1 YZ -0.0000000000 0.0123320928 0.1435771724 0.0000000000 -0.0121793744 16 H 2 S -0.1052337169 0.1162776322 -0.8395561148 -0.6411747411 -0.0000000000 17 H 2 S -0.9732832107 1.2924231301 0.6315042107 0.4988443577 0.0000000000 18 H 3 S -0.1052337169 -0.1162776322 0.8395561148 -0.6411747411 -0.0000000000 19 H 3 S -0.9732832107 -1.2924231301 -0.6315042107 0.4988443577 0.0000000000 11 12 13 14 15 0.8528762763 1.0178533282 1.1452351162 1.6595512089 1.6700597079 1 O 1 S -0.0215416574 -0.0000000000 0.0793279633 0.0083324540 0.0000000000 2 O 1 S 0.7733886186 0.0000000000 1.5098551782 0.1008139194 -0.0000000000 3 O 1 X 0.0000000000 -0.6959998573 -0.0000000000 -0.0000000000 0.0000000000 4 O 1 Y 0.0000000000 0.6959998573 0.0000000000 0.0000000000 -0.0000000000 5 O 1 Z 0.4796318906 -0.0000000000 -0.3679343628 -0.0077843741 0.0000000000 6 O 1 S -1.2060104793 -0.0000000000 -3.7183374526 -0.2888628522 0.0000000000 7 O 1 X -0.0000000000 1.1817769652 -0.0000000000 0.0000000000 -0.0000000000 8 O 1 Y -0.0000000000 -1.1817769652 0.0000000000 -0.0000000000 0.0000000000 9 O 1 Z -0.8301090629 0.0000000000 1.0520946690 0.1566411559 -0.0000000000 10 O 1 XX 0.2054767356 0.0000000000 0.4645639114 -0.4700444243 -0.8660254038 11 O 1 YY 0.2054767356 0.0000000000 0.4645639114 -0.4700444243 0.8660254038 12 O 1 ZZ 0.2562853398 -0.0000000000 0.3816633763 1.0130149041 0.0000000000 13 O 1 XY 0.1295949942 0.0000000000 -0.2274584859 0.1065206851 0.0000000000 14 O 1 XZ -0.0000000000 0.0070473761 -0.0000000000 -0.0000000000 0.0000000000 15 O 1 YZ 0.0000000000 -0.0070473761 0.0000000000 -0.0000000000 0.0000000000 16 H 2 S -0.5783083251 -0.0179605846 0.3089362203 0.0932017848 0.0000000000 17 H 2 S 0.4037073798 0.9857656348 0.8322522230 0.0493454228 -0.0000000000 18 H 3 S -0.5783083251 0.0179605846 0.3089362203 0.0932017848 0.0000000000 19 H 3 S 0.4037073798 -0.9857656348 0.8322522230 0.0493454228 -0.0000000000 16 17 18 19 1.7097049626 2.2325051389 2.5366775699 3.4797671028 1 O 1 S -0.0000000000 -0.0533802808 -0.0000000000 -0.4714949210 2 O 1 S 0.0000000000 -0.5168136719 0.0000000000 0.2598730180 3 O 1 X 0.0050997685 -0.0000000000 0.0113900246 0.0000000000 4 O 1 Y 0.0050997685 0.0000000000 -0.0113900246 -0.0000000000 5 O 1 Z 0.0000000000 0.0428969018 -0.0000000000 0.1200095567 6 O 1 S -0.0000000000 1.6125541020 -0.0000000000 3.7772611494 7 O 1 X 0.0260040647 -0.0000000000 -0.6478322892 0.0000000000 8 O 1 Y 0.0260040647 0.0000000000 0.6478322892 0.0000000000 9 O 1 Z 0.0000000000 -0.7549004995 0.0000000000 -0.3330907375 10 O 1 XX 0.0000000000 -0.1740630362 -0.0000000000 -1.5653623499 11 O 1 YY -0.0000000000 -0.1740630362 -0.0000000000 -1.5653623499 12 O 1 ZZ 0.0000000000 0.0329079077 -0.0000000000 -1.5657791661 13 O 1 XY 0.0000000000 -1.0987509499 0.0000000000 -0.0237162928 14 O 1 XZ 0.7065159325 0.0000000000 0.9161279193 -0.0000000000 15 O 1 YZ 0.7065159325 -0.0000000000 -0.9161279193 0.0000000000 16 H 2 S 0.0000000000 -0.8518241962 -0.9740409726 0.1305456028 17 H 2 S -0.0000000000 -0.1568127210 0.0246924890 -0.5821955490 18 H 3 S -0.0000000000 -0.8518241962 0.9740409726 0.1305456028 19 H 3 S -0.0000000000 -0.1568127210 -0.0246924890 -0.5821955490 ================= Energy components ================= Wavefunction normalization = 1.0000000000 One electron energy = -123.2570248549 Two electron energy = 37.6474266728 Nuclear repulsion energy = 9.2886933038 ------------------ TOTAL energy = -76.3209048783 Electron-electron potential energy = 37.6474266728 Nucleus-electron potential energy = -199.0883663101 Nucleus-nucleus potential energy = 9.2886933038 ------------------ TOTAL potential energy = -152.1522463335 TOTAL kinetic energy = 75.8313414551 Virial ratio (V/T) = 2.0064559510 Step CPU time (seconds): 2.310 Wall time (seconds): 0.165 Total CPU time (seconds): 2.314 Wall time (seconds): 0.168 ============================================== PyOQP: SCF converged with diis ============================================== ============================================== PyOQP: Dispersion Correction ============================================== PyOQP dftd correction: False PyOQP dftd method: dftd4 (native) PyOQP dftd functional: pbe ============================================== PyOQP: Final Energy ============================================== PyOQP electronic energies PyOQP state 0 -76.32090488 PyOQP dftd correction 0.00000000 PyOQP dispersion corrected energies PyOQP state 0 -76.32090488 ============================================== PyOQP: Entering Hessian Calculation ============================================== PyOQP: Native OpenQP HF/DFT Hessian CPHF response prepass nbf= 19 nocc= 5 nvir= 14 rhs= 9 Storing native OpenQP HF/DFT analytic Hessian matrix in OQP::hf_hessian. Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.004 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.004 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.004 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.002 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.002 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.002 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.004 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.010 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.006 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 ------------------------------------------------------------ CPHF/CPKS iterative solver right-hand sides = 9 nocc = 5 nvir = 14 tolerance = 1.000E-09 max iterations = 100 ------------------------------------------------------------ INITIAL CPHF ERROR RHS 1 = 6.610E-02 / 1.000E-09 CPHF ITER RHS 1 ITER# 1 ERROR = 1.412E-03 / 1.000E-09 CPHF ITER RHS 1 ITER# 2 ERROR = 2.402E-05 / 1.000E-09 CPHF ITER RHS 1 ITER# 3 ERROR = 2.874E-07 / 1.000E-09 CPHF ITER RHS 1 ITER# 4 ERROR = 4.510E-10 / 1.000E-09 CPHF RHS 1 completed in 4 iterations; CPU time = 0.253 s; wall time = 0.039 s INITIAL CPHF ERROR RHS 2 = 6.610E-02 / 1.000E-09 CPHF ITER RHS 2 ITER# 1 ERROR = 1.412E-03 / 1.000E-09 CPHF ITER RHS 2 ITER# 2 ERROR = 2.402E-05 / 1.000E-09 CPHF ITER RHS 2 ITER# 3 ERROR = 2.874E-07 / 1.000E-09 CPHF ITER RHS 2 ITER# 4 ERROR = 4.510E-10 / 1.000E-09 CPHF RHS 2 completed in 4 iterations; CPU time = 0.226 s; wall time = 0.021 s INITIAL CPHF ERROR RHS 3 = 7.517E-02 / 1.000E-09 CPHF ITER RHS 3 ITER# 1 ERROR = 2.268E-02 / 1.000E-09 CPHF ITER RHS 3 ITER# 2 ERROR = 1.747E-04 / 1.000E-09 CPHF ITER RHS 3 ITER# 3 ERROR = 2.993E-06 / 1.000E-09 CPHF ITER RHS 3 ITER# 4 ERROR = 7.476E-09 / 1.000E-09 CPHF ITER RHS 3 ITER# 5 ERROR = 1.379E-11 / 1.000E-09 CPHF RHS 3 completed in 5 iterations; CPU time = 0.285 s; wall time = 0.040 s INITIAL CPHF ERROR RHS 4 = 3.530E-02 / 1.000E-09 CPHF ITER RHS 4 ITER# 1 ERROR = 6.784E-03 / 1.000E-09 CPHF ITER RHS 4 ITER# 2 ERROR = 2.033E-04 / 1.000E-09 CPHF ITER RHS 4 ITER# 3 ERROR = 2.228E-06 / 1.000E-09 CPHF ITER RHS 4 ITER# 4 ERROR = 6.749E-08 / 1.000E-09 CPHF ITER RHS 4 ITER# 5 ERROR = 5.417E-10 / 1.000E-09 CPHF RHS 4 completed in 5 iterations; CPU time = 0.305 s; wall time = 0.047 s INITIAL CPHF ERROR RHS 5 = 3.530E-02 / 1.000E-09 CPHF ITER RHS 5 ITER# 1 ERROR = 6.784E-03 / 1.000E-09 CPHF ITER RHS 5 ITER# 2 ERROR = 2.033E-04 / 1.000E-09 CPHF ITER RHS 5 ITER# 3 ERROR = 2.228E-06 / 1.000E-09 CPHF ITER RHS 5 ITER# 4 ERROR = 6.749E-08 / 1.000E-09 CPHF ITER RHS 5 ITER# 5 ERROR = 5.417E-10 / 1.000E-09 CPHF RHS 5 completed in 5 iterations; CPU time = 0.302 s; wall time = 0.045 s INITIAL CPHF ERROR RHS 6 = 3.845E-02 / 1.000E-09 CPHF ITER RHS 6 ITER# 1 ERROR = 8.896E-03 / 1.000E-09 CPHF ITER RHS 6 ITER# 2 ERROR = 1.343E-04 / 1.000E-09 CPHF ITER RHS 6 ITER# 3 ERROR = 3.457E-06 / 1.000E-09 CPHF ITER RHS 6 ITER# 4 ERROR = 4.089E-08 / 1.000E-09 CPHF ITER RHS 6 ITER# 5 ERROR = 3.289E-10 / 1.000E-09 CPHF RHS 6 completed in 5 iterations; CPU time = 0.303 s; wall time = 0.048 s INITIAL CPHF ERROR RHS 7 = 3.530E-02 / 1.000E-09 CPHF ITER RHS 7 ITER# 1 ERROR = 6.784E-03 / 1.000E-09 CPHF ITER RHS 7 ITER# 2 ERROR = 2.033E-04 / 1.000E-09 CPHF ITER RHS 7 ITER# 3 ERROR = 2.228E-06 / 1.000E-09 CPHF ITER RHS 7 ITER# 4 ERROR = 6.749E-08 / 1.000E-09 CPHF ITER RHS 7 ITER# 5 ERROR = 5.417E-10 / 1.000E-09 CPHF RHS 7 completed in 5 iterations; CPU time = 0.286 s; wall time = 0.053 s INITIAL CPHF ERROR RHS 8 = 3.530E-02 / 1.000E-09 CPHF ITER RHS 8 ITER# 1 ERROR = 6.784E-03 / 1.000E-09 CPHF ITER RHS 8 ITER# 2 ERROR = 2.033E-04 / 1.000E-09 CPHF ITER RHS 8 ITER# 3 ERROR = 2.228E-06 / 1.000E-09 CPHF ITER RHS 8 ITER# 4 ERROR = 6.749E-08 / 1.000E-09 CPHF ITER RHS 8 ITER# 5 ERROR = 5.417E-10 / 1.000E-09 CPHF RHS 8 completed in 5 iterations; CPU time = 0.278 s; wall time = 0.075 s INITIAL CPHF ERROR RHS 9 = 3.845E-02 / 1.000E-09 CPHF ITER RHS 9 ITER# 1 ERROR = 8.896E-03 / 1.000E-09 CPHF ITER RHS 9 ITER# 2 ERROR = 1.343E-04 / 1.000E-09 CPHF ITER RHS 9 ITER# 3 ERROR = 3.457E-06 / 1.000E-09 CPHF ITER RHS 9 ITER# 4 ERROR = 4.089E-08 / 1.000E-09 CPHF ITER RHS 9 ITER# 5 ERROR = 3.289E-10 / 1.000E-09 CPHF RHS 9 completed in 5 iterations; CPU time = 0.274 s; wall time = 0.067 s CPHF wall time = 0.436 s; CPU time = 2.513 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.006 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.003 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.006 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.007 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.008 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.006 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.007 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.007 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.004 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.005 s Standard Grid 2 (SG2) of Dasgupta and Herbert ---------------------------------------- XC functional: PBE NRAD = 75 (Mitani DE2 radial grid) THRESH= 0.00E+00 The LibXC 7.0.0 version is used. S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) The libXC interfaces are described in the following article: Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark S. Gordon, Michael G. Medvedev, Introducing LibXC into GAMESS (US), Mendeleev Commun., 2021, 31, 302–305 The information about selected functionals: The Perdew, Burke & Ernzerhof exchange functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The Perdew, Burke & Ernzerhof correlation functional will be used with a coefficient 1.00000000E+00. The functional has been described in the following articles: [1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996); DOI: 10.1103/PhysRevLett.77.3865 [2] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997); DOI: 10.1103/PhysRevLett.78.1396 The global hybrid part: 0.00000000E+00 Tuned Hartree-Fock exchange from the input. Exact HF exchange: HF scale: | 0.00000E+00 -|> 0.00000E+00 | Please cite the following works when using this option: [1] W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., ??, ?? (2024); DOI: 10.1021/acs.jctc.4c00640 [2] K. Komarov, W. Park, S. Lee, M. Huix-Rotllant, and C. H. Choi, J. Chem. Theory Comput., 19, 7671-7684 (2023); DOI: 10.1021/acs.jctc.3c00884 DFT XC integration time: 0.004 s PyOQP: Native OpenQP HF/DFT Hessian matrix stored ============================================== PyOQP: Frequencies ============================================== Mode Frequency(cm-1) IR(km/mol) Raman(activity) 1 1577.29 3.389761 89.794824 2 4012.90 0.076556 910.200241 3 4161.30 1.094648 423.261631 ============================================== PyOQP: Frequency Normal Mode Eigenvectors ============================================== Normal mode eigenvectors (Cartesian, mass-unweighted) Frequencies -- values are in cm^-1; X/Y/Z columns are normal-mode components. 1 Frequencies -- 1577.2894 Atom AN X Y Z 1 8 O 0.00000000 -0.00000000 0.06815888 2 1 H 0.28871943 -0.28871943 -0.54086531 3 1 H -0.28871943 0.28871943 -0.54086531 2 Frequencies -- 4012.8989 Atom AN X Y Z 1 8 O 0.00000000 -0.00000000 -0.04848994 2 1 H 0.40583252 -0.40583252 0.38478515 3 1 H -0.40583252 0.40583252 0.38478515 3 Frequencies -- 4161.3043 Atom AN X Y Z 1 8 O -0.04807730 0.04807730 -0.00000000 2 1 H 0.38151070 -0.38151070 0.41028411 3 1 H 0.38151070 -0.38151070 -0.41028411 ============================================== PyOQP: Thermochemistry at 298.15 K ============================================== temperature K: 298.15 pressure atm: 1.00 total mass amu: 18.01 rotational constant cm-1: 28.6418 14.7089 9.7182 rotational temperature K: 41.2091 21.1628 13.9823 ==================================================== summary of internal energy (U) ==================================================== U = E(el) + E(trans) + E(rot) + E(vib) + E(ZPE) E(el) electronic energy: -76.32090488 E(trans) translational energy: 0.00141628 E(rot) rotational energy: 0.00141628 E(vib) vibrational energy: 0.00000356 E(ZPE) zero-point energy: 0.02221553 ---------------------------------------------------- total correction to internal: 0.02505164 total internal energy: -76.29585323 ==================================================== summary of enthalpy (H) ==================================================== H = U + pV E(el) electronic energy: -76.32090488 U - E(el) correction: 0.02505164 pV enthalpy correction: 0.00094418 ---------------------------------------------------- total correction to enthalpy: 0.02599583 total enthalpy: -76.29490905 ==================================================== summary of entropy (TS) ==================================================== TS = TS(el) + TS(trans) + TS(rot) + TS(vib) TS(el) electronic entropy: 0.00000000 TS(trans) translational entropy: 0.01644350 TS(rot) rotational entropy: 0.00558430 TS(vib) vibrational entropy: 0.00000492 ---------------------------------------------------- total entropy: 0.02203272 ==================================================== summary of Gibbs free energy (G) ==================================================== G = H - TS E(el) electronic energy: -76.32090488 H - E(el) correction: 0.02599583 TS total entropy: 0.02203272 ---------------------------------------------------- total correction to Gibbs: 0.04802855 total Gibbs free energy: -76.27287633 PyOQP terminated at 2026-08-02 17:18:17 in 0 days 0 hours 0 minutes 18 seconds