diff --git a/pymatgen/io/qchem/outputs.py b/pymatgen/io/qchem/outputs.py index 9e5f8dc5e72..3d9e147f15d 100644 --- a/pymatgen/io/qchem/outputs.py +++ b/pymatgen/io/qchem/outputs.py @@ -55,7 +55,7 @@ def __init__(self, filename: str): self.data["errors"] = [] self.data["warnings"] = {} self.text = "" - with zopen(filename, encoding="ISO-8859-1") as f: + with zopen(filename, mode="rt", encoding="ISO-8859-1") as f: self.text = f.read() # Check if output file contains multiple output files. If so, print an error message and exit diff --git a/pymatgen/io/qchem/tests/single_job.json b/pymatgen/io/qchem/tests/single_job.json index d14ddd1b185..3ba363d0df3 100644 --- a/pymatgen/io/qchem/tests/single_job.json +++ b/pymatgen/io/qchem/tests/single_job.json @@ -1 +1 @@ -{"crowd_gradient_number.qcout": {"errors": ["unknown_error"], "warnings": {"inaccurate_integrated_density": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[176.0, 176.271189922269, 0.1540851831], [176.0, 176.158509202889, 0.0900620471], [176.0, 177.549337318162, 0.8803052944]]}, "linear_dependence": true, "internal_coordinates": true}, "multiple_outputs": [["1"]], "charge": 0, "multiplicity": 1, "point_group": "C1", "species": ["O", "C", "C", "N", "C", "C", "C", "C", "C", "N", "C", "C", "C", "O", "C", "O", "C", "C", "O", "C", "C", "N", "O", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"], "initial_geometry": {"@module": "numpy", "@class": 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{"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[0.0, 0.0, 0.0]]}, "frequencies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [397.5]}, "IR_intens": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.0]}, "frequency_mode_vectors": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.707], [0.0, 0.0, 0.707]]]}, "single_point_job": null, "force_job": null, "scan_job": null}} \ No newline at end of file diff --git a/pymatgen/io/qchem/tests/test_outputs.py b/pymatgen/io/qchem/tests/test_outputs.py index a5ca1b45211..61d02334b21 100644 --- a/pymatgen/io/qchem/tests/test_outputs.py +++ b/pymatgen/io/qchem/tests/test_outputs.py @@ -139,7 +139,7 @@ "new_qchem_files/VC_solv_eps10.2.qcout", "crazy_scf_values.qcout", "new_qchem_files/N2.qcout", - "new_qchem_files/julian.qcout", + "new_qchem_files/julian.qcout.gz", "new_qchem_files/Frequency_no_equal.qout", "new_qchem_files/gdm.qout", "new_qchem_files/DinfH.qout", diff --git a/test_files/molecules/new_qchem_files/julian.qcout b/test_files/molecules/new_qchem_files/julian.qcout deleted file mode 100644 index e04f71b2990..00000000000 --- a/test_files/molecules/new_qchem_files/julian.qcout +++ /dev/null @@ -1,3224 +0,0 @@ -/global/u2/s/sblau/qchem/exe/qcprog.exe .julian.qin.172017.qcin.1 /global/cscratch1/sd/sblau/qchem172017/ - -cori10.nersc.gov 128.55.224 -Q-Chem Developer Version! Running on 128.55.224.* - Welcome to Q-Chem - A Quantum Leap Into The Future Of Chemistry - - - Q-Chem 5.0, Q-Chem, Inc., Pleasanton, CA (2017) - - Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, - J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, - M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, - Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, - H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, - S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, - K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, - A. Chien, K. D. Closser, M. P. Coons, S. Dasgupta, A. L. Dempwolff, - M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Fatehi, - Qingguo Feng, J. Fosso-Tande, Qinghui Ge, A. Ghysels, G. Gidofalvi, - J. Gomes, J. Gonthier, A. Gunina, M. W. D. Hanson-Heine, - P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein, - Z. C. Holden, Kerwin Hui, T.-C. Jagau, Hyunjun Ji, B. Kaduk, - K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, - L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, - A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, - D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, - A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, - Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, - L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, - J.-M. Mewes, A. F. Morrison, J. W. Mullinax, K. Nanda, - T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine, - F. Plasser, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, - M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, - T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, - T. Tsuchimochi, L. Vogt, O. Vydrov, M. A. Watson, J. Wenzel, - M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, - Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, - Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, - G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, - M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, - A. T. Bell, N. A. Besley, Jeng-Da Chai, R. A. DiStasio Jr., A. Dreuw, - B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, - D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, - L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, - A. I. Krylov, P. M. W. Gill, M. Head-Gordon - - Contributors to earlier versions of Q-Chem not listed above: - R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, - S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, - Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, - R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, - A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, - S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, - R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, - S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, - P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, - C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, - Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, - H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, - D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, - C. F. Williams, Q. Wu, X. Xu, W. Zhang - - Please cite Q-Chem as follows: - Y. Shao et al., Mol. Phys. 113, 184-215 (2015) - DOI: 10.1080/00268976.2014.952696 - - Q-Chem 5.0.2 for Intel X86 EM64T Linux - - Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). - http://arma.sourceforge.net/ - - Q-Chem begins on Mon Feb 5 13:30:49 2018 - -Host: cori10 -0 - - Scratch files written to /global/cscratch1/sd/sblau/qchem172017// -Symmetry turned off for PCM/SM12/SMD calculation - -Checking the input file for inconsistencies... ...done. -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] - --------------------------------------------------------------- -User input: --------------------------------------------------------------- -$molecule -0 2 - O 0.8010000 0.1690000 -0.0030000 - C 1.0790000 -1.1530000 -0.0060000 - C -0.5330000 0.2830000 0.0020000 - O 2.2120000 -1.6520000 -0.0110000 - O -0.0850000 -1.8400000 -0.0040000 - C -1.0690000 -0.9320000 0.0010000 - Li 4.0510000 -2.4620000 -0.0180000 - H -0.9340000 1.2920000 0.0050000 - H -2.0840000 -1.3170000 0.0040000 -$end - -$rem - BASIS = 6-311++G** - GUI = 1 - SYM_IGNORE = true - METHOD = wb97xd - JOB_TYPE = Optimization - SCF_CONVERGENCE = 6 - SOLVENT_METHOD = PCM - MAX_SCF_CYCLES = 300 - gen_scfman = True -$end - -$pcm - heavypoints 194 - hpoints 194 - radii uff - theory cpcm - vdwscale 1.1 -$end - -$solvent - dielectric 10.0 -$end --------------------------------------------------------------- - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O 0.8010000000 0.1690000000 -0.0030000000 - 2 C 1.0790000000 -1.1530000000 -0.0060000000 - 3 C -0.5330000000 0.2830000000 0.0020000000 - 4 O 2.2120000000 -1.6520000000 -0.0110000000 - 5 O -0.0850000000 -1.8400000000 -0.0040000000 - 6 C -1.0690000000 -0.9320000000 0.0010000000 - 7 Li 4.0510000000 -2.4620000000 -0.0180000000 - 8 H -0.9340000000 1.2920000000 0.0050000000 - 9 H -2.0840000000 -1.3170000000 0.0040000000 - ---------------------------------------------------------------- - Nuclear Repulsion Energy = 250.3623131857 hartrees - There are 24 alpha and 23 beta electrons -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -;Nuclear Cartesian coordinates in Angstroms -[coordinates] - 0.801000000000 0.169000000000 -0.003000000000 - 1.079000000000 -1.153000000000 -0.006000000000 - -0.533000000000 0.283000000000 0.002000000000 - 2.212000000000 -1.652000000000 -0.011000000000 - -0.085000000000 -1.840000000000 -0.004000000000 - -1.069000000000 -0.932000000000 0.001000000000 - 4.051000000000 -2.462000000000 -0.018000000000 - -0.934000000000 1.292000000000 0.005000000000 - -2.084000000000 -1.317000000000 0.004000000000 -[HyperChem end] -[HyperChem begin] -[HyperChem end] - Requested basis set is 6-311++G(d,p) -[HyperChem begin] -[basis] -; -1: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -2: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -3: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -4: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -5: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -6: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -7: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 9.004600E+02 2.287040E-03 - 2 1.344330E+02 1.763500E-02 - 3 3.043650E+01 8.734340E-02 - 4 8.626390E+00 2.809770E-01 - 5 2.483320E+00 6.587410E-01 - 6 3.031790E-01 1.187120E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.868900E+00 9.332930E-02 3.276610E-02 - 2 8.569240E-01 9.430450E-01 1.597920E-01 - 3 2.432270E-01 -2.798270E-03 8.856670E-01 -Shell3 =[ SP 1 1.00 ] - 1 6.350700E-02 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.436830E-02 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 7.400000E-03 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 2.000000E-01 1.000000E+00 -; -8: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -; -9: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -[HyperChem end] - There are 52 shells and 168 basis functions - - Total QAlloc Memory Limit 2000 MB - Mega-Array Size 188 MB - MEM_STATIC part 192 MB - Discretize the solute cavity surface with Lebedev spheres - Using 194 Lebedev grid points for each H atom - Using 194 Lebedev grid points for other atoms - Atomic van der Waals radii will be scaled by 1.10 - Remove points where switching function is < 1.0e-08 - Keep 908 surface tesserae and discard 838 interior tesserae - Molecular Surface Area = 130.417 Angst**2 - A cutoff of 1.0D-09 yielded 1282 shell pairs - There are 13861 function pairs ( 15064 Cartesian) - Smallest overlap matrix eigenvalue = 2.97E-05 - - Q-Chem warning in module /global/homes/s/sblau/qchem/stvman/mkSTV.C, line 295: - - Overlap eigenvalue is smaller than square root of threshold - - - Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 - - Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000010 hartrees - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - SAD guess density has 47.000000 electrons - - ================================================== - GEN_SCFMAN: A general SCF calculation manager - - Authors: - -- Eric Jon Sundstrom 2008-2014 - -- Paul Horn 2010-2015 - -- Yuezhi Mao 2012- - -- Dmitri Zuev 2014 - -- Alec White 2015- - -- David Stuck 2015 - -- Shaama M.S. 2015 - -- Shane Yost 2015- - -- Joonho Lee 2016- - -- David Small 2016- - -- Daniel Levine 2016- - -- Susi Lehtola 2017- - -- Hugh Burton 2017- - ================================================== - Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF - Correlation: 1.0000 wB97X-D - Using SG-2 standard quadrature grid - Dispersion: Grimme D - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.959849541297 - Relative error = -0.0854265079 % - A unrestricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-06 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.958583137641 - Relative error = -0.0881209837 % - 1 -350.2614228960 2.56e-02 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955121733382 - Relative error = -0.0954856737 % - 2 -348.5064895953 3.74e-03 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955641256720 - Relative error = -0.0943803049 % - 3 -348.4115024470 5.14e-03 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954801217658 - Relative error = -0.0961676220 % - 4 -348.6604645250 4.97e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954236355167 - Relative error = -0.0973694571 % - 5 -348.6622749295 2.66e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953715522875 - Relative error = -0.0984776109 % - 6 -348.6629565542 4.10e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953411688972 - Relative error = -0.0991240660 % - 7 -348.6629848944 1.44e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953084420574 - Relative error = -0.0998203818 % - 8 -348.6629900899 4.75e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.952869936613 - Relative error = -0.1002767306 % - 9 -348.6629921033 2.29e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.952669472894 - Relative error = -0.1007032492 % - 10 -348.6629928170 1.57e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.952462682641 - Relative error = -0.1011432284 % - 11 -348.6629933085 1.09e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.952346064752 - Relative error = -0.1013913516 % - 12 -348.6629936361 1.18e-06 - 13 -348.6629937641 5.55e-07 Convergence criterion met - --------------------------------------- - SCF time: CPU 72.12s wall 73.00s - Total energy in the final basis set = -348.6629937641 - = 0.750170555 - -************** Final PCM Free Energy Summary ************** - G_electrostatic = -0.02158057 hartree = -13.54200921 kcal/mol - G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol - G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol - G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol - -------------------------------------------------- - Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol - Total = -0.02158057 hartree = -13.54200921 kcal/mol - -------------------------------------------------- - SCF Energy (H0 + V/2) = -348.66299376 - Solute Internal Energy (H0) = -348.64141320 - Total Free Energy (H0 + V/2 + non-elec) = -348.66299376 hartree - = -218789.33077418 kcal/mol -*********************************************************** - -Wall 1 = 73 -Clock 1 = 72.121200562 - ================================================== - Done GEN_SCFMAN - ================================================== - - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.368 -19.368 -19.278 -10.514 -10.375 -10.374 -2.039 -1.343 - -1.224 -1.177 -0.910 -0.804 -0.774 -0.671 -0.651 -0.596 - -0.592 -0.533 -0.530 -0.522 -0.487 -0.433 -0.348 -0.095 - -- Virtual -- - 0.030 0.032 0.033 0.047 0.052 0.062 0.064 0.068 - 0.078 0.080 0.082 0.114 0.116 0.132 0.134 0.159 - 0.163 0.164 0.177 0.186 0.187 0.197 0.207 0.209 - 0.218 0.219 0.227 0.241 0.275 0.287 0.314 0.327 - 0.332 0.335 0.340 0.362 0.364 0.381 0.386 0.388 - 0.413 0.441 0.441 0.476 0.490 0.533 0.537 0.578 - 0.602 0.610 0.611 0.615 0.635 0.642 0.645 0.660 - 0.706 0.757 0.759 0.774 0.802 0.848 0.863 0.875 - 0.914 0.932 0.965 0.997 1.063 1.074 1.103 1.118 - 1.196 1.199 1.219 1.228 1.254 1.257 1.323 1.333 - 1.360 1.405 1.483 1.521 1.559 1.671 1.734 1.776 - 1.789 1.790 1.813 1.819 1.834 1.919 1.934 2.004 - 2.125 2.182 2.204 2.469 2.579 2.606 2.718 2.775 - 2.777 2.797 2.853 2.869 2.918 2.994 3.074 3.138 - 3.172 3.177 3.184 3.235 3.299 3.401 3.444 3.468 - 3.591 3.645 3.682 3.930 4.033 4.041 4.122 4.253 - 4.254 5.021 5.025 5.119 5.222 5.353 5.551 5.594 - 5.961 6.045 23.820 23.855 24.379 49.921 50.028 50.118 - - Beta MOs - -- Occupied -- --19.368 -19.368 -19.278 -10.514 -10.375 -10.374 -2.038 -1.343 - -1.224 -1.176 -0.909 -0.804 -0.774 -0.671 -0.651 -0.596 - -0.592 -0.533 -0.530 -0.522 -0.487 -0.433 -0.348 - -- Virtual -- - 0.040 0.054 0.062 0.065 0.067 0.069 0.080 0.089 - 0.106 0.123 0.135 0.139 0.162 0.165 0.167 0.172 - 0.180 0.194 0.218 0.220 0.230 0.245 0.251 0.275 - 0.281 0.283 0.288 0.306 0.311 0.316 0.321 0.336 - 0.345 0.347 0.362 0.380 0.401 0.410 0.410 0.443 - 0.444 0.459 0.471 0.479 0.514 0.532 0.565 0.589 - 0.606 0.627 0.642 0.643 0.666 0.707 0.707 0.754 - 0.758 0.770 0.797 0.811 0.826 0.849 0.870 0.876 - 0.902 0.974 0.990 0.998 1.005 1.082 1.104 1.115 - 1.120 1.197 1.208 1.224 1.231 1.254 1.263 1.324 - 1.344 1.361 1.413 1.483 1.543 1.572 1.678 1.735 - 1.777 1.789 1.793 1.813 1.820 1.839 1.920 1.935 - 2.006 2.126 2.182 2.204 2.469 2.579 2.607 2.718 - 2.776 2.777 2.797 2.853 2.870 2.918 2.995 3.074 - 3.138 3.172 3.177 3.185 3.235 3.299 3.401 3.444 - 3.469 3.592 3.647 3.682 3.939 4.033 4.042 4.122 - 4.254 4.255 5.021 5.025 5.120 5.223 5.354 5.551 - 5.595 5.962 6.045 23.821 23.856 24.379 49.921 50.028 - 50.119 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 O -0.022802 -0.011261 - 2 C 0.280415 -0.018069 - 3 C -0.146547 0.010500 - 4 O -0.391255 -0.025685 - 5 O -0.023436 -0.011099 - 6 C -0.146927 0.010866 - 7 Li -0.089089 1.041798 - 8 H 0.269687 0.001475 - 9 H 0.269953 0.001474 - -------------------------------------------------------- - Sum of atomic charges = 0.000000 - Sum of spin charges = 1.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X -10.0414 Y 4.4099 Z 0.0529 - Tot 10.9673 - Quadrupole Moments (Debye-Ang) - XX -85.4100 XY 23.6583 YY -60.3777 - XZ 0.2165 YZ -0.1309 ZZ -48.4186 - Octopole Moments (Debye-Ang^2) - XXX -464.4593 XXY 181.9553 XYY -155.3582 - YYY 253.0258 XXZ 1.5934 XYZ -0.6391 - YYZ 0.8529 XZZ -80.5826 YZZ 68.2660 - ZZZ 1.3205 - Hexadecapole Moments (Debye-Ang^3) - XXXX -3425.5089 XXXY 1233.9593 XXYY -924.0507 - XYYY 828.0936 YYYY -1270.6941 XXXZ 10.5470 - XXYZ -4.2178 XYYZ 3.5233 YYYZ -4.3225 - XXZZ -436.1486 XYZZ 208.8344 YYZZ -223.7725 - XZZZ 5.2145 YZZZ -3.2232 ZZZZ -197.7204 - ----------------------------------------------------------------- -[HyperChem begin] -;Total dipole moment in Debye -[dipole-moment] - 10.967256412650 -;Dipole moment components in Debye -[dipole-moment-components] - -10.041448208282 4.409901088485 0.052948002631 -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] - Calculating analytic gradient of the SCF energy - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.952297997376 - Relative error = -0.1014936226 % - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 -0.0331691 -0.0478090 0.0455793 0.0585585 -0.0427264 0.0401871 - 2 0.0270975 0.0211986 -0.0132511 -0.0256450 0.0061342 -0.0248523 - 3 0.0000747 0.0003742 -0.0000878 -0.0003190 0.0001029 -0.0002490 - 7 8 9 - 1 0.0040419 -0.0052422 -0.0194202 - 2 -0.0017885 0.0216042 -0.0104975 - 3 -0.0000004 0.0000340 0.0000704 - Max gradient component = 5.856E-02 - RMS gradient = 2.435E-02 - Computing fast CPCM-SWIG gradient - Updating gradient with PCM contributions... - -- total gradient after adding PCM contribution -- ---------------------------------------------------- - Atom X Y Z ---------------------------------------------------- - 1 -0.034670 0.022284 0.000069 - 2 -0.045600 0.020246 0.000356 - 3 0.036029 -0.015739 -0.000065 - 4 0.055318 -0.024047 -0.000279 - 5 -0.040184 0.010489 0.000106 - 6 0.035588 -0.016142 -0.000215 - 7 -0.000948 0.000233 0.000004 - 8 0.000358 0.008403 -0.000003 - 9 -0.005891 -0.005726 0.000028 ---------------------------------------------------- - Number of fixed atoms: 0 -[HyperChem begin] -[HyperChem end] - Gradient time: CPU 13.96 s wall 16.89 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 53 0 0 0 0 0 0 - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Minimum - - Optimization Cycle: 1 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O 0.8010000000 0.1690000000 -0.0030000000 - 2 C 1.0790000000 -1.1530000000 -0.0060000000 - 3 C -0.5330000000 0.2830000000 0.0020000000 - 4 O 2.2120000000 -1.6520000000 -0.0110000000 - 5 O -0.0850000000 -1.8400000000 -0.0040000000 - 6 C -1.0690000000 -0.9320000000 0.0010000000 - 7 Li 4.0510000000 -2.4620000000 -0.0180000000 - 8 H -0.9340000000 1.2920000000 0.0050000000 - 9 H -2.0840000000 -1.3170000000 0.0040000000 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -348.662993764 - - - Attempting to Generate Delocalized Internal Coordinates - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - 0.022092 0.022785 0.027055 0.029135 0.030606 0.086894 - 0.160000 0.160000 0.200000 0.200000 0.225787 0.247149 - 0.250000 0.353064 0.353298 0.483581 0.504322 0.557285 - 0.570156 0.586366 0.878215 - - Minimum Search - Taking Simple RFO Step - Searching for Lamda that Minimizes Along All modes - Value Taken Lamda = -0.01013290 - Step Taken. Stepsize is 0.133466 - - Maximum Tolerance Cnvgd? - Gradient 0.056162 0.000300 NO - Displacement 0.090578 0.001200 NO - Energy change ********* 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.115075 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O 0.8190099172 0.1465259522 -0.0029463815 - 2 C 1.0996294975 -1.1625558952 -0.0071726111 - 3 C -0.5452772661 0.2878454976 0.0019559104 - 4 O 2.2001290363 -1.6476334175 -0.0113438701 - 5 O -0.0564233543 -1.8382349043 -0.0042763316 - 6 C -1.0804900886 -0.9257112864 0.0012342753 - 7 Li 4.0445066922 -2.4584452832 -0.0172073637 - 8 H -0.9536803873 1.2817986787 0.0053054613 - 9 H -2.0894040469 -1.2955893417 0.0044509109 - ---------------------------------------------------------------- - Nuclear Repulsion Energy = 250.7855624624 hartrees - There are 24 alpha and 23 beta electrons -[HyperChem begin] -;Nuclear Cartesian coordinates in Angstroms -[coordinates] - 0.819009917200 0.146525952198 -0.002946381480 - 1.099629497519 -1.162555895241 -0.007172611078 - -0.545277266149 0.287845497571 0.001955910450 - 2.200129036281 -1.647633417508 -0.011343870087 - -0.056423354338 -1.838234904341 -0.004276331583 - -1.080490088616 -0.925711286400 0.001234275307 - 4.044506692249 -2.458445283240 -0.017207363735 - -0.953680387296 1.281798678696 0.005305461282 - -2.089404046850 -1.295589341734 0.004450910923 -[HyperChem end] - Discretize the solute cavity surface with Lebedev spheres - Using 194 Lebedev grid points for each H atom - Using 194 Lebedev grid points for other atoms - Atomic van der Waals radii will be scaled by 1.10 - Remove points where switching function is < 1.0e-08 - Keep 905 surface tesserae and discard 841 interior tesserae - Molecular Surface Area = 130.272 Angst**2 - Nucleus-field energy = 0.0000000010 hartrees - Requested basis set is 6-311++G(d,p) -[HyperChem begin] -[basis] -; -1: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -2: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -3: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -4: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -5: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -6: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -7: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 9.004600E+02 2.287040E-03 - 2 1.344330E+02 1.763500E-02 - 3 3.043650E+01 8.734340E-02 - 4 8.626390E+00 2.809770E-01 - 5 2.483320E+00 6.587410E-01 - 6 3.031790E-01 1.187120E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.868900E+00 9.332930E-02 3.276610E-02 - 2 8.569240E-01 9.430450E-01 1.597920E-01 - 3 2.432270E-01 -2.798270E-03 8.856670E-01 -Shell3 =[ SP 1 1.00 ] - 1 6.350700E-02 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.436830E-02 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 7.400000E-03 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 2.000000E-01 1.000000E+00 -; -8: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -; -9: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -[HyperChem end] - There are 52 shells and 168 basis functions - A cutoff of 1.0D-09 yielded 1280 shell pairs - There are 13855 function pairs ( 15058 Cartesian) - Smallest overlap matrix eigenvalue = 3.15E-05 - - Q-Chem warning in module /global/homes/s/sblau/qchem/stvman/mkSTV.C, line 295: - - Overlap eigenvalue is smaller than square root of threshold - - Guess MOs from SCF MO coefficient file - Reading MOs from coefficient file - Reading MOs from coefficient file - - ================================================== - GEN_SCFMAN: A general SCF calculation manager - - Authors: - -- Eric Jon Sundstrom 2008-2014 - -- Paul Horn 2010-2015 - -- Yuezhi Mao 2012- - -- Dmitri Zuev 2014 - -- Alec White 2015- - -- David Stuck 2015 - -- Shaama M.S. 2015 - -- Shane Yost 2015- - -- Joonho Lee 2016- - -- David Small 2016- - -- Daniel Levine 2016- - -- Susi Lehtola 2017- - -- Hugh Burton 2017- - ================================================== - Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF - Correlation: 1.0000 wB97X-D - Using SG-2 standard quadrature grid - Dispersion: Grimme D - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.993587469860 - Relative error = -0.0136436811 % - A unrestricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-06 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.965269078669 - Relative error = -0.0738955773 % - 1 -350.1806651494 1.11e-03 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.963784984555 - Relative error = -0.0770532244 % - 2 -348.6662540525 3.93e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.962745136402 - Relative error = -0.0792656672 % - 3 -348.6677037773 2.58e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.961760422443 - Relative error = -0.0813608033 % - 4 -348.6683912047 6.97e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.960714971815 - Relative error = -0.0835851664 % - 5 -348.6684708759 2.98e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.959663831205 - Relative error = -0.0858216357 % - 6 -348.6685106953 1.44e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.958563616339 - Relative error = -0.0881625184 % - 7 -348.6685358550 9.62e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.956560273171 - Relative error = -0.0924249507 % - 8 -348.6685548201 7.06e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955237847960 - Relative error = -0.0952386214 % - 9 -348.6685765529 4.12e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954433062248 - Relative error = -0.0969509314 % - 10 -348.6685839560 2.56e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953707567484 - Relative error = -0.0984945373 % - 11 -348.6685867328 1.82e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953450440687 - Relative error = -0.0990416156 % - 12 -348.6685885359 1.91e-06 - 13 -348.6685889682 8.42e-07 Convergence criterion met - --------------------------------------- - SCF time: CPU 74.77s wall 76.00s - Total energy in the final basis set = -348.6685889682 - = 0.750154174 - -************** Final PCM Free Energy Summary ************** - G_electrostatic = -0.02174088 hartree = -13.64261023 kcal/mol - G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol - G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol - G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol - -------------------------------------------------- - Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol - Total = -0.02174088 hartree = -13.64261023 kcal/mol - -------------------------------------------------- - SCF Energy (H0 + V/2) = -348.66858897 - Solute Internal Energy (H0) = -348.64684808 - Total Free Energy (H0 + V/2 + non-elec) = -348.66858897 hartree - = -218792.84181776 kcal/mol -*********************************************************** - -Wall 1 = 76 -Clock 1 = 74.778701782 - ================================================== - Done GEN_SCFMAN - ================================================== - - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.360 -19.360 -19.276 -10.506 -10.377 -10.376 -2.040 -1.336 - -1.210 -1.192 -0.912 -0.799 -0.763 -0.670 -0.648 -0.603 - -0.597 -0.533 -0.518 -0.511 -0.492 -0.436 -0.353 -0.095 - -- Virtual -- - 0.030 0.033 0.033 0.048 0.060 0.062 0.064 0.068 - 0.078 0.080 0.084 0.113 0.116 0.132 0.135 0.159 - 0.163 0.164 0.177 0.186 0.187 0.197 0.207 0.208 - 0.209 0.218 0.228 0.252 0.274 0.283 0.314 0.328 - 0.334 0.339 0.345 0.363 0.366 0.383 0.388 0.394 - 0.417 0.442 0.444 0.478 0.485 0.532 0.549 0.586 - 0.603 0.609 0.612 0.616 0.635 0.644 0.644 0.663 - 0.709 0.757 0.759 0.779 0.803 0.851 0.859 0.878 - 0.913 0.931 0.963 0.998 1.072 1.073 1.107 1.121 - 1.196 1.197 1.228 1.230 1.247 1.258 1.330 1.334 - 1.379 1.415 1.486 1.518 1.566 1.652 1.743 1.777 - 1.797 1.798 1.808 1.819 1.844 1.929 1.953 2.022 - 2.120 2.181 2.210 2.488 2.592 2.614 2.720 2.771 - 2.779 2.795 2.831 2.861 2.918 3.022 3.035 3.109 - 3.124 3.175 3.221 3.253 3.285 3.444 3.449 3.477 - 3.602 3.677 3.683 3.939 4.037 4.051 4.133 4.253 - 4.258 5.028 5.031 5.123 5.230 5.389 5.537 5.569 - 5.978 6.061 23.800 23.931 24.382 49.922 50.035 50.150 - - Beta MOs - -- Occupied -- --19.360 -19.360 -19.276 -10.506 -10.377 -10.376 -2.038 -1.336 - -1.210 -1.192 -0.912 -0.799 -0.763 -0.669 -0.648 -0.603 - -0.597 -0.533 -0.518 -0.511 -0.492 -0.436 -0.353 - -- Virtual -- - 0.040 0.061 0.062 0.066 0.069 0.070 0.080 0.089 - 0.106 0.123 0.136 0.139 0.163 0.165 0.167 0.172 - 0.180 0.193 0.210 0.220 0.237 0.247 0.253 0.275 - 0.279 0.288 0.289 0.306 0.308 0.316 0.321 0.342 - 0.349 0.351 0.363 0.382 0.405 0.411 0.416 0.446 - 0.448 0.462 0.473 0.481 0.504 0.544 0.567 0.603 - 0.606 0.622 0.643 0.645 0.672 0.709 0.710 0.757 - 0.761 0.771 0.799 0.813 0.827 0.852 0.873 0.879 - 0.904 0.970 0.989 0.999 1.007 1.081 1.108 1.122 - 1.123 1.196 1.207 1.233 1.235 1.247 1.266 1.331 - 1.345 1.380 1.421 1.486 1.547 1.572 1.659 1.744 - 1.779 1.798 1.799 1.811 1.819 1.849 1.930 1.954 - 2.023 2.120 2.181 2.210 2.488 2.592 2.614 2.720 - 2.772 2.779 2.795 2.832 2.862 2.919 3.022 3.036 - 3.109 3.125 3.175 3.221 3.254 3.285 3.445 3.449 - 3.477 3.603 3.680 3.683 3.947 4.038 4.051 4.133 - 4.255 4.258 5.028 5.031 5.124 5.232 5.389 5.537 - 5.569 5.979 6.061 23.800 23.931 24.382 49.922 50.035 - 50.150 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 O -0.057022 -0.011164 - 2 C 0.295737 -0.016016 - 3 C -0.131652 0.010669 - 4 O -0.378600 -0.024331 - 5 O -0.057099 -0.010975 - 6 C -0.132146 0.011224 - 7 Li -0.084200 1.037392 - 8 H 0.272363 0.001592 - 9 H 0.272619 0.001608 - -------------------------------------------------------- - Sum of atomic charges = 0.000000 - Sum of spin charges = 1.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X -10.1328 Y 4.4498 Z 0.0383 - Tot 11.0669 - Quadrupole Moments (Debye-Ang) - XX -85.5448 XY 23.6913 YY -60.5970 - XZ 0.1528 YZ -0.0941 ZZ -48.2624 - Octopole Moments (Debye-Ang^2) - XXX -470.1694 XXY 184.4622 XYY -156.4756 - YYY 253.9416 XXZ 1.3082 XYZ -0.4861 - YYZ 0.7258 XZZ -80.4242 YZZ 68.0805 - ZZZ 1.1999 - Hexadecapole Moments (Debye-Ang^3) - XXXX -3462.9082 XXXY 1253.9583 XXYY -934.2231 - XYYY 833.9363 YYYY -1272.6259 XXXZ 8.9320 - XXYZ -3.4820 XYYZ 2.9518 YYYZ -3.7729 - XXZZ -436.2233 XYZZ 208.9898 YYZZ -223.0670 - XZZZ 4.6510 YZZZ -2.8955 ZZZZ -196.4359 - ----------------------------------------------------------------- -[HyperChem begin] -;Total dipole moment in Debye -[dipole-moment] - 11.066887674505 -;Dipole moment components in Debye -[dipole-moment-components] - -10.132792941330 4.449836094807 0.038324112532 -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] - Calculating analytic gradient of the SCF energy - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953394226367 - Relative error = -0.0991612205 % - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 -0.0095506 -0.0029205 0.0175488 0.0110536 -0.0074059 0.0078971 - 2 0.0009456 0.0012435 0.0055793 -0.0047681 0.0062204 -0.0166433 - 3 0.0001233 -0.0001956 -0.0000572 0.0000239 0.0000942 -0.0000903 - 7 8 9 - 1 0.0040632 -0.0066147 -0.0140711 - 2 -0.0017937 0.0130169 -0.0038008 - 3 -0.0000092 0.0000390 0.0000720 - Max gradient component = 1.755E-02 - RMS gradient = 7.365E-03 - Computing fast CPCM-SWIG gradient - Updating gradient with PCM contributions... - -- total gradient after adding PCM contribution -- ---------------------------------------------------- - Atom X Y Z ---------------------------------------------------- - 1 -0.011319 -0.003035 0.000119 - 2 -0.000528 0.000200 -0.000199 - 3 0.007879 0.002494 -0.000032 - 4 0.007636 -0.003045 0.000043 - 5 -0.005649 0.010218 0.000097 - 6 0.003652 -0.007461 -0.000053 - 7 -0.000959 0.000204 0.000004 - 8 -0.000464 -0.000087 -0.000005 - 9 -0.000249 0.000511 0.000025 ---------------------------------------------------- - Number of fixed atoms: 0 -[HyperChem begin] -[HyperChem end] - Gradient time: CPU 13.80 s wall 13.82 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 53 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian Updated using BFGS Update - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Minimum - - Optimization Cycle: 2 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O 0.8190099172 0.1465259522 -0.0029463815 - 2 C 1.0996294975 -1.1625558952 -0.0071726111 - 3 C -0.5452772661 0.2878454976 0.0019559104 - 4 O 2.2001290363 -1.6476334175 -0.0113438701 - 5 O -0.0564233543 -1.8382349043 -0.0042763316 - 6 C -1.0804900886 -0.9257112864 0.0012342753 - 7 Li 4.0445066922 -2.4584452832 -0.0172073637 - 8 H -0.9536803873 1.2817986787 0.0053054613 - 9 H -2.0894040469 -1.2955893417 0.0044509109 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -348.668588968 - - Hessian Updated using BFGS Update - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - 0.022093 0.022787 0.027056 0.029135 0.030606 0.086717 - 0.160000 0.161818 0.199974 0.200000 0.225789 0.250000 - 0.259897 0.353176 0.355921 0.476753 0.504329 0.517937 - 0.557286 0.583968 0.843760 - - Minimum Search - Taking Simple RFO Step - Searching for Lamda that Minimizes Along All modes - Value Taken Lamda = -0.00063139 - Step Taken. Stepsize is 0.046760 - - Maximum Tolerance Cnvgd? - Gradient 0.010284 0.000300 NO - Displacement 0.031157 0.001200 NO - Energy change -0.005595 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.039959 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O 0.8293012214 0.1509133769 -0.0025199812 - 2 C 1.0952567070 -1.1611830105 -0.0041908864 - 3 C -0.5442568003 0.2869387649 0.0018453150 - 4 O 2.1895009866 -1.6439097358 -0.0103483055 - 5 O -0.0533994682 -1.8488104166 -0.0034431090 - 6 C -1.0795754401 -0.9255898851 0.0010843156 - 7 Li 4.0408186363 -2.4554230272 -0.0196408751 - 8 H -0.9518277646 1.2804830523 0.0041850721 - 9 H -2.0878180779 -1.2954191189 0.0030284546 - ---------------------------------------------------------------- - Nuclear Repulsion Energy = 250.7166846014 hartrees - There are 24 alpha and 23 beta electrons -[HyperChem begin] -;Nuclear Cartesian coordinates in Angstroms -[coordinates] - 0.829301221352 0.150913376870 -0.002519981242 - 1.095256706982 -1.161183010466 -0.004190886428 - -0.544256800327 0.286938764867 0.001845314999 - 2.189500986568 -1.643909735792 -0.010348305528 - -0.053399468219 -1.848810416600 -0.003443109013 - -1.079575440094 -0.925589885060 0.001084315555 - 4.040818636281 -2.455423027233 -0.019640875053 - -0.951827764592 1.280483052281 0.004185072064 - -2.087818077950 -1.295419118868 0.003028454645 -[HyperChem end] - Discretize the solute cavity surface with Lebedev spheres - Using 194 Lebedev grid points for each H atom - Using 194 Lebedev grid points for other atoms - Atomic van der Waals radii will be scaled by 1.10 - Remove points where switching function is < 1.0e-08 - Keep 907 surface tesserae and discard 839 interior tesserae - Molecular Surface Area = 130.278 Angst**2 - Nucleus-field energy = 0.0000000010 hartrees - Requested basis set is 6-311++G(d,p) -[HyperChem begin] -[basis] -; -1: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -2: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -3: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -4: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -5: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -6: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -7: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 9.004600E+02 2.287040E-03 - 2 1.344330E+02 1.763500E-02 - 3 3.043650E+01 8.734340E-02 - 4 8.626390E+00 2.809770E-01 - 5 2.483320E+00 6.587410E-01 - 6 3.031790E-01 1.187120E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.868900E+00 9.332930E-02 3.276610E-02 - 2 8.569240E-01 9.430450E-01 1.597920E-01 - 3 2.432270E-01 -2.798270E-03 8.856670E-01 -Shell3 =[ SP 1 1.00 ] - 1 6.350700E-02 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.436830E-02 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 7.400000E-03 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 2.000000E-01 1.000000E+00 -; -8: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -; -9: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -[HyperChem end] - There are 52 shells and 168 basis functions - A cutoff of 1.0D-09 yielded 1284 shell pairs - There are 13871 function pairs ( 15076 Cartesian) - Smallest overlap matrix eigenvalue = 3.13E-05 - - Q-Chem warning in module /global/homes/s/sblau/qchem/stvman/mkSTV.C, line 295: - - Overlap eigenvalue is smaller than square root of threshold - - Guess MOs from SCF MO coefficient file - Reading MOs from coefficient file - Reading MOs from coefficient file - - ================================================== - GEN_SCFMAN: A general SCF calculation manager - - Authors: - -- Eric Jon Sundstrom 2008-2014 - -- Paul Horn 2010-2015 - -- Yuezhi Mao 2012- - -- Dmitri Zuev 2014 - -- Alec White 2015- - -- David Stuck 2015 - -- Shaama M.S. 2015 - -- Shane Yost 2015- - -- Joonho Lee 2016- - -- David Small 2016- - -- Daniel Levine 2016- - -- Susi Lehtola 2017- - -- Hugh Burton 2017- - ================================================== - Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF - Correlation: 1.0000 wB97X-D - Using SG-2 standard quadrature grid - Dispersion: Grimme D - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.959683991940 - Relative error = -0.0857787406 % - A unrestricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-06 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.966076398930 - Relative error = -0.0721778746 % - 1 -350.1545183135 3.37e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.964786096841 - Relative error = -0.0749231982 % - 2 -348.6677656188 1.97e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.963696441826 - Relative error = -0.0772416131 % - 3 -348.6684980842 8.55e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.962412839110 - Relative error = -0.0799726827 % - 4 -348.6686475182 4.70e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.961279719901 - Relative error = -0.0823835747 % - 5 -348.6687334375 2.60e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.959899478831 - Relative error = -0.0853202578 % - 6 -348.6687779631 1.29e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.958053261359 - Relative error = -0.0892483801 % - 7 -348.6688118359 8.99e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.956471529386 - Relative error = -0.0926137673 % - 8 -348.6688407985 6.00e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955460794278 - Relative error = -0.0947642675 % - 9 -348.6688549567 3.74e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954693700532 - Relative error = -0.0963963818 % - 10 -348.6688602421 2.52e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954268632676 - Relative error = -0.0973007815 % - 11 -348.6688629518 2.00e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953559721176 - Relative error = -0.0988091039 % - 12 -348.6688640847 1.39e-06 - 13 -348.6688653273 8.14e-07 Convergence criterion met - --------------------------------------- - SCF time: CPU 72.96s wall 74.00s - Total energy in the final basis set = -348.6688653273 - = 0.750151644 - -************** Final PCM Free Energy Summary ************** - G_electrostatic = -0.02182350 hartree = -13.69445331 kcal/mol - G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol - G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol - G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol - -------------------------------------------------- - Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol - Total = -0.02182350 hartree = -13.69445331 kcal/mol - -------------------------------------------------- - SCF Energy (H0 + V/2) = -348.66886533 - Solute Internal Energy (H0) = -348.64704183 - Total Free Energy (H0 + V/2 + non-elec) = -348.66886533 hartree - = -218793.01523572 kcal/mol -*********************************************************** - -Wall 1 = 74 -Clock 1 = 72.961044312 - ================================================== - Done GEN_SCFMAN - ================================================== - - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.359 -19.359 -19.275 -10.504 -10.377 -10.376 -2.040 -1.333 - -1.209 -1.194 -0.911 -0.797 -0.762 -0.668 -0.647 -0.603 - -0.596 -0.535 -0.519 -0.510 -0.492 -0.436 -0.354 -0.095 - -- Virtual -- - 0.030 0.033 0.033 0.048 0.060 0.062 0.066 0.068 - 0.078 0.080 0.084 0.112 0.116 0.132 0.135 0.159 - 0.163 0.164 0.177 0.186 0.187 0.198 0.204 0.207 - 0.209 0.219 0.228 0.252 0.274 0.284 0.314 0.328 - 0.333 0.338 0.343 0.363 0.366 0.383 0.387 0.397 - 0.419 0.441 0.444 0.476 0.481 0.531 0.550 0.589 - 0.602 0.606 0.613 0.616 0.635 0.642 0.644 0.662 - 0.710 0.756 0.758 0.779 0.804 0.851 0.860 0.876 - 0.914 0.932 0.963 0.998 1.072 1.074 1.107 1.120 - 1.193 1.198 1.226 1.231 1.248 1.259 1.328 1.331 - 1.384 1.416 1.484 1.517 1.567 1.649 1.742 1.775 - 1.793 1.797 1.808 1.820 1.845 1.931 1.954 2.022 - 2.120 2.185 2.213 2.480 2.593 2.619 2.718 2.772 - 2.780 2.796 2.829 2.861 2.919 3.021 3.021 3.103 - 3.111 3.181 3.226 3.252 3.277 3.446 3.449 3.482 - 3.604 3.679 3.694 3.939 4.034 4.053 4.119 4.245 - 4.262 5.029 5.032 5.124 5.234 5.381 5.536 5.581 - 5.980 6.044 23.795 23.943 24.384 49.922 50.033 50.157 - - Beta MOs - -- Occupied -- --19.359 -19.359 -19.275 -10.504 -10.377 -10.376 -2.038 -1.333 - -1.209 -1.194 -0.911 -0.797 -0.762 -0.668 -0.647 -0.603 - -0.595 -0.535 -0.519 -0.510 -0.492 -0.435 -0.354 - -- Virtual -- - 0.040 0.060 0.062 0.067 0.069 0.071 0.080 0.089 - 0.106 0.123 0.136 0.139 0.164 0.166 0.167 0.172 - 0.180 0.194 0.206 0.220 0.236 0.248 0.253 0.277 - 0.279 0.290 0.291 0.306 0.308 0.315 0.320 0.339 - 0.349 0.351 0.363 0.383 0.406 0.411 0.418 0.447 - 0.449 0.462 0.473 0.482 0.501 0.544 0.569 0.605 - 0.606 0.618 0.644 0.644 0.671 0.709 0.712 0.758 - 0.762 0.770 0.801 0.814 0.828 0.852 0.873 0.878 - 0.907 0.971 0.989 0.999 1.009 1.083 1.108 1.121 - 1.123 1.194 1.208 1.233 1.234 1.249 1.267 1.328 - 1.342 1.385 1.423 1.484 1.547 1.573 1.655 1.744 - 1.777 1.794 1.797 1.811 1.820 1.850 1.932 1.954 - 2.024 2.121 2.185 2.213 2.480 2.594 2.619 2.718 - 2.773 2.780 2.796 2.830 2.861 2.919 3.021 3.021 - 3.103 3.111 3.181 3.227 3.253 3.277 3.446 3.449 - 3.482 3.605 3.682 3.694 3.947 4.035 4.054 4.119 - 4.246 4.263 5.029 5.032 5.125 5.236 5.382 5.536 - 5.581 5.981 6.044 23.795 23.943 24.384 49.922 50.033 - 50.158 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 O -0.058991 -0.011090 - 2 C 0.294565 -0.016122 - 3 C -0.131298 0.011039 - 4 O -0.377954 -0.023936 - 5 O -0.058914 -0.010892 - 6 C -0.131779 0.011940 - 7 Li -0.081580 1.035751 - 8 H 0.272844 0.001632 - 9 H 0.273106 0.001679 - -------------------------------------------------------- - Sum of atomic charges = 0.000000 - Sum of spin charges = 1.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X -10.1279 Y 4.4414 Z 0.0605 - Tot 11.0591 - Quadrupole Moments (Debye-Ang) - XX -85.4996 XY 23.6325 YY -60.5626 - XZ 0.2545 YZ -0.1522 ZZ -48.2535 - Octopole Moments (Debye-Ang^2) - XXX -469.9057 XXY 184.1737 XYY -156.1885 - YYY 253.6316 XXZ 1.7827 XYZ -0.7418 - YYZ 0.9259 XZZ -80.3275 YZZ 68.0015 - ZZZ 1.3860 - Hexadecapole Moments (Debye-Ang^3) - XXXX -3459.0339 XXXY 1251.5692 XXYY -932.4430 - XYYY 831.4352 YYYY -1270.7843 XXXZ 11.9033 - XXYZ -4.7935 XYYZ 3.9687 YYYZ -4.7174 - XXZZ -435.4459 XYZZ 208.3505 YYZZ -222.7991 - XZZZ 5.6693 YZZZ -3.4605 ZZZZ -196.2919 - ----------------------------------------------------------------- -[HyperChem begin] -;Total dipole moment in Debye -[dipole-moment] - 11.059109593901 -;Dipole moment components in Debye -[dipole-moment-components] - -10.127874567315 4.441441407871 0.060497761128 -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] - Calculating analytic gradient of the SCF energy - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953517977097 - Relative error = -0.0988979211 % - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0015214 -0.0015009 0.0129311 -0.0006417 -0.0021620 0.0051092 - 2 0.0041138 0.0005143 0.0048959 0.0003812 -0.0038588 -0.0128345 - 3 -0.0002439 0.0006863 0.0000519 -0.0002687 -0.0002236 -0.0000231 - 7 8 9 - 1 0.0042890 -0.0060687 -0.0134775 - 2 -0.0018894 0.0126466 -0.0039692 - 3 -0.0000052 0.0000089 0.0000173 - Max gradient component = 1.348E-02 - RMS gradient = 5.580E-03 - Computing fast CPCM-SWIG gradient - Updating gradient with PCM contributions... - -- total gradient after adding PCM contribution -- ---------------------------------------------------- - Atom X Y Z ---------------------------------------------------- - 1 -0.000509 0.000051 -0.000243 - 2 0.001269 -0.000702 0.000644 - 3 0.003224 0.001750 0.000065 - 4 -0.003980 0.002123 -0.000219 - 5 -0.000518 0.000374 -0.000218 - 6 0.000902 -0.003585 -0.000003 - 7 -0.000780 0.000086 0.000007 - 8 0.000049 -0.000475 -0.000022 - 9 0.000343 0.000377 -0.000011 ---------------------------------------------------- - Number of fixed atoms: 0 -[HyperChem begin] -[HyperChem end] - Gradient time: CPU 14.14 s wall 14.16 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 53 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian Updated using BFGS Update - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Minimum - - Optimization Cycle: 3 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O 0.8293012214 0.1509133769 -0.0025199812 - 2 C 1.0952567070 -1.1611830105 -0.0041908864 - 3 C -0.5442568003 0.2869387649 0.0018453150 - 4 O 2.1895009866 -1.6439097358 -0.0103483055 - 5 O -0.0533994682 -1.8488104166 -0.0034431090 - 6 C -1.0795754401 -0.9255898851 0.0010843156 - 7 Li 4.0408186363 -2.4554230272 -0.0196408751 - 8 H -0.9518277646 1.2804830523 0.0041850721 - 9 H -2.0878180779 -1.2954191189 0.0030284546 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -348.668865327 - - Hessian Updated using BFGS Update - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - 0.022164 0.022856 0.027057 0.029144 0.030606 0.083681 - 0.159996 0.160619 0.199001 0.200000 0.225791 0.249955 - 0.299963 0.353177 0.355042 0.433268 0.495856 0.504329 - 0.557295 0.586751 0.984337 - - Minimum Search - Taking Simple RFO Step - Searching for Lamda that Minimizes Along All modes - Value Taken Lamda = -0.00009256 - Step Taken. Stepsize is 0.021920 - - Maximum Tolerance Cnvgd? - Gradient 0.006312 0.000300 NO - Displacement 0.013589 0.001200 NO - Energy change -0.000276 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.031069 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O 0.8285066570 0.1500498147 -0.0039804721 - 2 C 1.0965225371 -1.1626392692 -0.0115507444 - 3 C -0.5477474094 0.2875628556 0.0022010962 - 4 O 2.1927065847 -1.6464193142 -0.0127435140 - 5 O -0.0544093864 -1.8481982366 -0.0050578808 - 6 C -1.0827681125 -0.9230543211 0.0015945831 - 7 Li 4.0496400036 -2.4573441993 -0.0136756691 - 8 H -0.9534187232 1.2825297630 0.0071452778 - 9 H -2.0910321508 -1.2944870929 0.0060673232 - ---------------------------------------------------------------- - Nuclear Repulsion Energy = 250.4164226417 hartrees - There are 24 alpha and 23 beta electrons -[HyperChem begin] -;Nuclear Cartesian coordinates in Angstroms -[coordinates] - 0.828506657010 0.150049814737 -0.003980472099 - 1.096522537054 -1.162639269168 -0.011550744359 - -0.547747409410 0.287562855606 0.002201096211 - 2.192706584706 -1.646419314178 -0.012743513996 - -0.054409386444 -1.848198236609 -0.005057880772 - -1.082768112539 -0.923054321145 0.001594583093 - 4.049640003615 -2.457344199329 -0.013675669111 - -0.953418723209 1.282529762989 0.007145277806 - -2.091032150784 -1.294487092903 0.006067323227 -[HyperChem end] - Discretize the solute cavity surface with Lebedev spheres - Using 194 Lebedev grid points for each H atom - Using 194 Lebedev grid points for other atoms - Atomic van der Waals radii will be scaled by 1.10 - Remove points where switching function is < 1.0e-08 - Keep 907 surface tesserae and discard 839 interior tesserae - Molecular Surface Area = 130.427 Angst**2 - Nucleus-field energy = 0.0000000010 hartrees - Requested basis set is 6-311++G(d,p) -[HyperChem begin] -[basis] -; -1: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -2: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -3: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -4: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -5: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -6: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -7: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 9.004600E+02 2.287040E-03 - 2 1.344330E+02 1.763500E-02 - 3 3.043650E+01 8.734340E-02 - 4 8.626390E+00 2.809770E-01 - 5 2.483320E+00 6.587410E-01 - 6 3.031790E-01 1.187120E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.868900E+00 9.332930E-02 3.276610E-02 - 2 8.569240E-01 9.430450E-01 1.597920E-01 - 3 2.432270E-01 -2.798270E-03 8.856670E-01 -Shell3 =[ SP 1 1.00 ] - 1 6.350700E-02 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.436830E-02 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 7.400000E-03 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 2.000000E-01 1.000000E+00 -; -8: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -; -9: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -[HyperChem end] - There are 52 shells and 168 basis functions - A cutoff of 1.0D-09 yielded 1280 shell pairs - There are 13855 function pairs ( 15058 Cartesian) - Smallest overlap matrix eigenvalue = 3.11E-05 - - Q-Chem warning in module /global/homes/s/sblau/qchem/stvman/mkSTV.C, line 295: - - Overlap eigenvalue is smaller than square root of threshold - - Guess MOs from SCF MO coefficient file - Reading MOs from coefficient file - Reading MOs from coefficient file - - ================================================== - GEN_SCFMAN: A general SCF calculation manager - - Authors: - -- Eric Jon Sundstrom 2008-2014 - -- Paul Horn 2010-2015 - -- Yuezhi Mao 2012- - -- Dmitri Zuev 2014 - -- Alec White 2015- - -- David Stuck 2015 - -- Shaama M.S. 2015 - -- Shane Yost 2015- - -- Joonho Lee 2016- - -- David Small 2016- - -- Daniel Levine 2016- - -- Susi Lehtola 2017- - -- Hugh Burton 2017- - ================================================== - Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF - Correlation: 1.0000 wB97X-D - Using SG-2 standard quadrature grid - Dispersion: Grimme D - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.950371887467 - Relative error = -0.1055917288 % - A unrestricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-06 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.966146948025 - Relative error = -0.0720277702 % - 1 -350.1463561365 2.24e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.965044252502 - Relative error = -0.0743739308 % - 2 -348.6679273043 1.73e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.964132746262 - Relative error = -0.0763133058 % - 3 -348.6685188225 7.47e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.962849116678 - Relative error = -0.0790444326 % - 4 -348.6686489172 4.98e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.961754901197 - Relative error = -0.0813725506 % - 5 -348.6687540812 2.82e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.960488055285 - Relative error = -0.0840679675 % - 6 -348.6688049661 1.71e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.958784669683 - Relative error = -0.0876921922 % - 7 -348.6688426727 1.19e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.957185768983 - Relative error = -0.0910941085 % - 8 -348.6688760046 8.07e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955839456312 - Relative error = -0.0939586036 % - 9 -348.6688952171 4.90e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955064597171 - Relative error = -0.0956072401 % - 10 -348.6689045524 3.11e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954052890496 - Relative error = -0.0977598075 % - 11 -348.6689079550 2.17e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953550891622 - Relative error = -0.0988278902 % - 12 -348.6689107818 1.22e-06 - 13 -348.6689115330 8.27e-07 Convergence criterion met - --------------------------------------- - SCF time: CPU 75.46s wall 76.00s - Total energy in the final basis set = -348.6689115330 - = 0.750151719 - -************** Final PCM Free Energy Summary ************** - G_electrostatic = -0.02194700 hartree = -13.77194880 kcal/mol - G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol - G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol - G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol - -------------------------------------------------- - Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol - Total = -0.02194700 hartree = -13.77194880 kcal/mol - -------------------------------------------------- - SCF Energy (H0 + V/2) = -348.66891153 - Solute Internal Energy (H0) = -348.64696454 - Total Free Energy (H0 + V/2 + non-elec) = -348.66891153 hartree - = -218793.04423022 kcal/mol -*********************************************************** - -Wall 1 = 76 -Clock 1 = 75.466110229 - ================================================== - Done GEN_SCFMAN - ================================================== - - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.359 -19.359 -19.275 -10.505 -10.378 -10.377 -2.040 -1.332 - -1.208 -1.193 -0.911 -0.796 -0.761 -0.668 -0.646 -0.603 - -0.596 -0.536 -0.518 -0.509 -0.492 -0.435 -0.355 -0.095 - -- Virtual -- - 0.030 0.033 0.033 0.048 0.060 0.062 0.065 0.068 - 0.078 0.080 0.084 0.112 0.116 0.132 0.135 0.159 - 0.163 0.164 0.177 0.185 0.187 0.198 0.203 0.207 - 0.209 0.218 0.227 0.252 0.274 0.283 0.314 0.328 - 0.333 0.338 0.342 0.363 0.366 0.383 0.387 0.396 - 0.418 0.441 0.444 0.476 0.480 0.531 0.550 0.588 - 0.602 0.606 0.613 0.616 0.635 0.642 0.644 0.662 - 0.710 0.755 0.758 0.779 0.803 0.851 0.859 0.877 - 0.914 0.931 0.962 0.998 1.071 1.074 1.107 1.120 - 1.193 1.197 1.227 1.231 1.248 1.259 1.328 1.332 - 1.384 1.416 1.484 1.517 1.567 1.646 1.743 1.774 - 1.792 1.797 1.807 1.820 1.845 1.931 1.952 2.021 - 2.120 2.182 2.215 2.479 2.593 2.616 2.718 2.771 - 2.780 2.795 2.829 2.861 2.918 3.018 3.018 3.100 - 3.106 3.179 3.223 3.252 3.274 3.443 3.446 3.481 - 3.602 3.678 3.689 3.938 4.031 4.052 4.118 4.244 - 4.260 5.029 5.032 5.123 5.233 5.381 5.531 5.575 - 5.978 6.042 23.790 23.937 24.391 49.921 50.032 50.154 - - Beta MOs - -- Occupied -- --19.359 -19.359 -19.275 -10.505 -10.378 -10.377 -2.038 -1.332 - -1.208 -1.193 -0.911 -0.796 -0.761 -0.668 -0.646 -0.603 - -0.595 -0.536 -0.518 -0.509 -0.491 -0.435 -0.354 - -- Virtual -- - 0.040 0.060 0.062 0.067 0.069 0.071 0.080 0.089 - 0.106 0.123 0.135 0.139 0.163 0.166 0.167 0.171 - 0.180 0.193 0.205 0.220 0.236 0.247 0.254 0.277 - 0.279 0.288 0.289 0.307 0.308 0.315 0.320 0.340 - 0.349 0.350 0.363 0.383 0.406 0.412 0.417 0.443 - 0.449 0.462 0.471 0.481 0.499 0.543 0.566 0.605 - 0.605 0.618 0.641 0.644 0.670 0.705 0.709 0.759 - 0.762 0.769 0.798 0.813 0.827 0.852 0.872 0.879 - 0.906 0.970 0.989 0.999 1.006 1.081 1.108 1.120 - 1.121 1.194 1.207 1.234 1.234 1.248 1.266 1.329 - 1.343 1.385 1.422 1.484 1.547 1.572 1.653 1.744 - 1.776 1.794 1.797 1.810 1.820 1.849 1.932 1.953 - 2.023 2.120 2.183 2.215 2.479 2.594 2.616 2.718 - 2.772 2.780 2.796 2.830 2.861 2.919 3.018 3.019 - 3.100 3.107 3.179 3.224 3.252 3.274 3.443 3.447 - 3.481 3.603 3.681 3.689 3.946 4.033 4.052 4.118 - 4.245 4.260 5.029 5.032 5.124 5.234 5.381 5.531 - 5.575 5.979 6.042 23.790 23.937 24.391 49.921 50.032 - 50.155 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 O -0.061338 -0.011016 - 2 C 0.294591 -0.015548 - 3 C -0.129703 0.010755 - 4 O -0.379134 -0.023774 - 5 O -0.061201 -0.010806 - 6 C -0.130117 0.011832 - 7 Li -0.080259 1.035312 - 8 H 0.273465 0.001596 - 9 H 0.273696 0.001650 - -------------------------------------------------------- - Sum of atomic charges = 0.000000 - Sum of spin charges = 1.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X -10.1428 Y 4.4418 Z -0.0030 - Tot 11.0727 - Quadrupole Moments (Debye-Ang) - XX -85.4606 XY 23.5792 YY -60.5341 - XZ -0.0317 YZ 0.0162 ZZ -48.2561 - Octopole Moments (Debye-Ang^2) - XXX -470.4842 XXY 184.0711 XYY -156.0937 - YYY 253.5331 XXZ 0.4282 XYZ -0.0167 - YYZ 0.3471 XZZ -80.3981 YZZ 67.9979 - ZZZ 0.8541 - Hexadecapole Moments (Debye-Ang^3) - XXXX -3468.2334 XXXY 1253.2998 XXYY -933.0996 - XYYY 831.7285 YYYY -1270.1752 XXXZ 3.6287 - XXYZ -1.0808 XYYZ 1.1159 YYYZ -2.0322 - XXZZ -436.3518 XYZZ 208.6223 YYZZ -222.7207 - XZZZ 2.8667 YZZZ -1.8686 ZZZZ -196.0449 - ----------------------------------------------------------------- -[HyperChem begin] -;Total dipole moment in Debye -[dipole-moment] - 11.072710311742 -;Dipole moment components in Debye -[dipole-moment-components] - -10.142759744427 4.441770949832 -0.003040366135 -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] - Calculating analytic gradient of the SCF energy - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953499374653 - Relative error = -0.0989375007 % - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0020437 -0.0019541 0.0100642 0.0030571 -0.0017398 0.0042829 - 2 0.0040323 0.0006112 0.0034273 -0.0012079 -0.0042035 -0.0096967 - 3 0.0005382 -0.0015433 -0.0001350 0.0005811 0.0005241 -0.0001406 - 7 8 9 - 1 0.0044251 -0.0062515 -0.0139276 - 2 -0.0019417 0.0131044 -0.0041255 - 3 -0.0000253 0.0000996 0.0001013 - Max gradient component = 1.393E-02 - RMS gradient = 5.200E-03 - Computing fast CPCM-SWIG gradient - Updating gradient with PCM contributions... - -- total gradient after adding PCM contribution -- ---------------------------------------------------- - Atom X Y Z ---------------------------------------------------- - 1 0.000011 0.000042 0.000532 - 2 0.000701 -0.000552 -0.001487 - 3 0.000377 0.000266 -0.000091 - 4 -0.000139 0.000519 0.000542 - 5 -0.000148 -0.000016 0.000519 - 6 0.000106 -0.000451 -0.000087 - 7 -0.000686 0.000008 0.000002 - 8 -0.000142 -0.000058 0.000032 - 9 -0.000079 0.000243 0.000038 ---------------------------------------------------- - Number of fixed atoms: 0 -[HyperChem begin] -[HyperChem end] - Gradient time: CPU 15.49 s wall 16.94 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 53 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian Updated using BFGS Update - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Minimum - - Optimization Cycle: 4 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O 0.8285066570 0.1500498147 -0.0039804721 - 2 C 1.0965225371 -1.1626392692 -0.0115507444 - 3 C -0.5477474094 0.2875628556 0.0022010962 - 4 O 2.1927065847 -1.6464193142 -0.0127435140 - 5 O -0.0544093864 -1.8481982366 -0.0050578808 - 6 C -1.0827681125 -0.9230543211 0.0015945831 - 7 Li 4.0496400036 -2.4573441993 -0.0136756691 - 8 H -0.9534187232 1.2825297630 0.0071452778 - 9 H -2.0910321508 -1.2944870929 0.0060673232 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -348.668911533 - - Hessian Updated using BFGS Update - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - 0.022461 0.027046 0.028207 0.030600 0.032359 0.071834 - 0.155521 0.160001 0.195043 0.200000 0.225789 0.249863 - 0.298762 0.353173 0.355308 0.432043 0.501602 0.504381 - 0.557299 0.583848 0.873346 - - Minimum Search - Taking Simple RFO Step - Searching for Lamda that Minimizes Along All modes - Value Taken Lamda = -0.00004983 - Step Taken. Stepsize is 0.037468 - - Maximum Tolerance Cnvgd? - Gradient 0.000831 0.000300 NO - Displacement 0.029156 0.001200 NO - Energy change -0.000046 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.049677 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O 0.8274457617 0.1489471253 -0.0005497505 - 2 C 1.0964693972 -1.1640534908 0.0043919843 - 3 C -0.5502684949 0.2881931627 0.0012936946 - 4 O 2.1940639342 -1.6488590550 -0.0075713389 - 5 O -0.0561347169 -1.8475577887 -0.0016156149 - 6 C -1.0855848835 -0.9210229165 0.0007065446 - 7 Li 4.0586804144 -2.4580739403 -0.0267804097 - 8 H -0.9531454429 1.2846649002 0.0006549815 - 9 H -2.0935259693 -1.2942379968 -0.0005300909 - ---------------------------------------------------------------- - Nuclear Repulsion Energy = 250.2104557540 hartrees - There are 24 alpha and 23 beta electrons -[HyperChem begin] -;Nuclear Cartesian coordinates in Angstroms -[coordinates] - 0.827445761660 0.148947125327 -0.000549750531 - 1.096469397180 -1.164053490843 0.004391984310 - -0.550268494889 0.288193162652 0.001293694646 - 2.194063934163 -1.648859055006 -0.007571338937 - -0.056134716876 -1.847557788706 -0.001615614919 - -1.085584883483 -0.921022916468 0.000706544570 - 4.058680414368 -2.458073940333 -0.026780409674 - -0.953145442855 1.284664900198 0.000654981480 - -2.093525969267 -1.294237996820 -0.000530090946 -[HyperChem end] - Discretize the solute cavity surface with Lebedev spheres - Using 194 Lebedev grid points for each H atom - Using 194 Lebedev grid points for other atoms - Atomic van der Waals radii will be scaled by 1.10 - Remove points where switching function is < 1.0e-08 - Keep 907 surface tesserae and discard 839 interior tesserae - Molecular Surface Area = 130.545 Angst**2 - Nucleus-field energy = 0.0000000010 hartrees - Requested basis set is 6-311++G(d,p) -[HyperChem begin] -[basis] -; -1: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -2: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -3: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -4: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -5: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -6: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -7: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 9.004600E+02 2.287040E-03 - 2 1.344330E+02 1.763500E-02 - 3 3.043650E+01 8.734340E-02 - 4 8.626390E+00 2.809770E-01 - 5 2.483320E+00 6.587410E-01 - 6 3.031790E-01 1.187120E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.868900E+00 9.332930E-02 3.276610E-02 - 2 8.569240E-01 9.430450E-01 1.597920E-01 - 3 2.432270E-01 -2.798270E-03 8.856670E-01 -Shell3 =[ SP 1 1.00 ] - 1 6.350700E-02 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.436830E-02 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 7.400000E-03 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 2.000000E-01 1.000000E+00 -; -8: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -; -9: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -[HyperChem end] - There are 52 shells and 168 basis functions - A cutoff of 1.0D-09 yielded 1280 shell pairs - There are 13855 function pairs ( 15058 Cartesian) - Smallest overlap matrix eigenvalue = 3.09E-05 - - Q-Chem warning in module /global/homes/s/sblau/qchem/stvman/mkSTV.C, line 295: - - Overlap eigenvalue is smaller than square root of threshold - - Guess MOs from SCF MO coefficient file - Reading MOs from coefficient file - Reading MOs from coefficient file - - ================================================== - GEN_SCFMAN: A general SCF calculation manager - - Authors: - -- Eric Jon Sundstrom 2008-2014 - -- Paul Horn 2010-2015 - -- Yuezhi Mao 2012- - -- Dmitri Zuev 2014 - -- Alec White 2015- - -- David Stuck 2015 - -- Shaama M.S. 2015 - -- Shane Yost 2015- - -- Joonho Lee 2016- - -- David Small 2016- - -- Daniel Levine 2016- - -- Susi Lehtola 2017- - -- Hugh Burton 2017- - ================================================== - Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF - Correlation: 1.0000 wB97X-D - Using SG-2 standard quadrature grid - Dispersion: Grimme D - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.950984494326 - Relative error = -0.1042883099 % - A unrestricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-06 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.966171415814 - Relative error = -0.0719757110 % - 1 -350.1414271997 2.52e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.965003749658 - Relative error = -0.0744601071 % - 2 -348.6678704596 1.78e-04 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.964026137155 - Relative error = -0.0765401337 % - 3 -348.6685035742 7.76e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.962661348818 - Relative error = -0.0794439387 % - 4 -348.6686417467 4.88e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.961533295919 - Relative error = -0.0818440512 % - 5 -348.6687461862 2.62e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.960183918467 - Relative error = -0.0847150671 % - 6 -348.6687945817 1.51e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.958467990525 - Relative error = -0.0883659776 % - 7 -348.6688314603 1.03e-05 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.956817770481 - Relative error = -0.0918770841 % - 8 -348.6688620887 7.13e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.955559350301 - Relative error = -0.0945545738 % - 9 -348.6688797564 4.15e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954873331685 - Relative error = -0.0960141879 % - 10 -348.6688874219 2.81e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.954041161354 - Relative error = -0.0977847631 % - 11 -348.6688902199 2.09e-06 - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953468514925 - Relative error = -0.0990031597 % - 12 -348.6688926539 1.34e-06 - 13 -348.6688936757 6.99e-07 Convergence criterion met - --------------------------------------- - SCF time: CPU 81.05s wall 83.00s - Total energy in the final basis set = -348.6688936757 - = 0.750150958 - -************** Final PCM Free Energy Summary ************** - G_electrostatic = -0.02209451 hartree = -13.86451157 kcal/mol - G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol - G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol - G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol - -------------------------------------------------- - Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol - Total = -0.02209451 hartree = -13.86451157 kcal/mol - -------------------------------------------------- - SCF Energy (H0 + V/2) = -348.66889368 - Solute Internal Energy (H0) = -348.64679917 - Total Free Energy (H0 + V/2 + non-elec) = -348.66889368 hartree - = -218793.03302460 kcal/mol -*********************************************************** - -Wall 1 = 83 -Clock 1 = 81.050697327 - ================================================== - Done GEN_SCFMAN - ================================================== - - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.359 -19.359 -19.275 -10.505 -10.378 -10.377 -2.040 -1.331 - -1.207 -1.192 -0.912 -0.796 -0.761 -0.668 -0.646 -0.603 - -0.595 -0.536 -0.517 -0.509 -0.491 -0.435 -0.355 -0.095 - -- Virtual -- - 0.030 0.033 0.033 0.048 0.060 0.062 0.065 0.068 - 0.077 0.080 0.084 0.112 0.116 0.132 0.135 0.159 - 0.163 0.163 0.177 0.185 0.187 0.198 0.202 0.207 - 0.209 0.218 0.227 0.252 0.273 0.282 0.314 0.328 - 0.333 0.338 0.342 0.362 0.366 0.382 0.387 0.396 - 0.418 0.440 0.444 0.476 0.479 0.531 0.549 0.588 - 0.602 0.606 0.613 0.616 0.635 0.641 0.644 0.662 - 0.710 0.755 0.758 0.779 0.802 0.851 0.858 0.878 - 0.915 0.930 0.961 0.998 1.069 1.074 1.107 1.120 - 1.193 1.197 1.228 1.232 1.248 1.259 1.328 1.332 - 1.383 1.415 1.485 1.517 1.567 1.644 1.744 1.773 - 1.792 1.797 1.807 1.819 1.844 1.931 1.952 2.020 - 2.119 2.181 2.216 2.478 2.593 2.614 2.718 2.770 - 2.781 2.795 2.829 2.861 2.918 3.016 3.017 3.099 - 3.103 3.177 3.221 3.252 3.273 3.442 3.445 3.480 - 3.601 3.677 3.686 3.937 4.030 4.052 4.118 4.243 - 4.258 5.029 5.032 5.123 5.232 5.381 5.528 5.571 - 5.977 6.041 23.787 23.933 24.396 49.921 50.031 50.152 - - Beta MOs - -- Occupied -- --19.359 -19.359 -19.275 -10.505 -10.378 -10.377 -2.038 -1.331 - -1.207 -1.191 -0.912 -0.796 -0.761 -0.668 -0.645 -0.603 - -0.595 -0.536 -0.517 -0.509 -0.491 -0.435 -0.355 - -- Virtual -- - 0.040 0.060 0.062 0.067 0.069 0.071 0.080 0.088 - 0.106 0.123 0.135 0.139 0.163 0.166 0.167 0.171 - 0.180 0.193 0.204 0.220 0.236 0.247 0.253 0.276 - 0.279 0.288 0.290 0.307 0.307 0.315 0.318 0.339 - 0.348 0.350 0.362 0.383 0.405 0.411 0.417 0.446 - 0.449 0.461 0.471 0.481 0.500 0.543 0.567 0.604 - 0.605 0.617 0.642 0.644 0.671 0.709 0.711 0.759 - 0.762 0.769 0.799 0.812 0.827 0.852 0.872 0.879 - 0.905 0.969 0.989 0.999 1.007 1.081 1.108 1.119 - 1.121 1.194 1.207 1.234 1.235 1.248 1.267 1.329 - 1.343 1.385 1.422 1.485 1.547 1.572 1.651 1.745 - 1.775 1.794 1.797 1.809 1.819 1.849 1.933 1.953 - 2.022 2.119 2.181 2.216 2.478 2.593 2.615 2.719 - 2.771 2.781 2.795 2.830 2.861 2.918 3.016 3.017 - 3.099 3.104 3.177 3.222 3.252 3.273 3.442 3.445 - 3.480 3.602 3.680 3.686 3.945 4.031 4.052 4.118 - 4.244 4.258 5.029 5.032 5.124 5.233 5.381 5.528 - 5.571 5.978 6.041 23.787 23.934 24.396 49.921 50.031 - 50.153 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 O -0.062731 -0.010903 - 2 C 0.294633 -0.015033 - 3 C -0.128813 0.010326 - 4 O -0.380920 -0.023403 - 5 O -0.062544 -0.010683 - 6 C -0.129030 0.011871 - 7 Li -0.078454 1.034631 - 8 H 0.273815 0.001542 - 9 H 0.274044 0.001651 - -------------------------------------------------------- - Sum of atomic charges = 0.000000 - Sum of spin charges = 1.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X -10.1488 Y 4.4355 Z 0.1278 - Tot 11.0765 - Quadrupole Moments (Debye-Ang) - XX -85.4463 XY 23.5115 YY -60.4840 - XZ 0.5599 YZ -0.3312 ZZ -48.2766 - Octopole Moments (Debye-Ang^2) - XXX -471.2049 XXY 183.8883 XYY -155.9326 - YYY 253.3379 XXZ 3.2344 XYZ -1.5142 - YYZ 1.5379 XZZ -80.5521 YZZ 68.0221 - ZZZ 1.9575 - Hexadecapole Moments (Debye-Ang^3) - XXXX -3479.5983 XXXY 1254.7023 XXYY -933.5444 - XYYY 831.6282 YYYY -1269.1257 XXXZ 20.9734 - XXYZ -8.7994 XYYZ 7.0517 YYYZ -7.6078 - XXZZ -437.8101 XYZZ 209.0135 YYZZ -222.7697 - XZZZ 8.7756 YZZZ -5.1989 ZZZZ -196.2616 - ----------------------------------------------------------------- -[HyperChem begin] -;Total dipole moment in Debye -[dipole-moment] - 11.076503436242 -;Dipole moment components in Debye -[dipole-moment-components] - -10.148833251468 4.435513772138 0.127787261350 -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] -[HyperChem begin] -[HyperChem end] - Calculating analytic gradient of the SCF energy - Inaccurate integrated density: - Number of electrons = 47 - Numerical integral = 46.953423937037 - Relative error = -0.0990980063 % - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0021647 -0.0027623 0.0082586 0.0057744 -0.0015145 0.0037933 - 2 0.0038455 0.0008417 0.0024567 -0.0023545 -0.0041848 -0.0076716 - 3 -0.0011023 0.0032921 0.0002024 -0.0013057 -0.0011217 0.0002067 - 7 8 9 - 1 0.0046207 -0.0062124 -0.0141224 - 2 -0.0020133 0.0134109 -0.0043304 - 3 0.0000078 -0.0000894 -0.0000899 - Max gradient component = 1.412E-02 - RMS gradient = 5.132E-03 - Computing fast CPCM-SWIG gradient - Updating gradient with PCM contributions... - -- total gradient after adding PCM contribution -- ---------------------------------------------------- - Atom X Y Z ---------------------------------------------------- - 1 0.000131 -0.000093 -0.001094 - 2 -0.000207 -0.000278 0.003141 - 3 -0.001399 -0.000703 0.000178 - 4 0.002756 -0.000631 -0.001186 - 5 0.000044 -0.000034 -0.001104 - 6 -0.000350 0.001553 0.000187 - 7 -0.000566 -0.000098 0.000028 - 8 -0.000140 0.000216 -0.000078 - 9 -0.000268 0.000069 -0.000072 ---------------------------------------------------- - Number of fixed atoms: 0 -[HyperChem begin] -[HyperChem end] - Gradient time: CPU 15.41 s wall 15.46 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 53 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian Updated using BFGS Update - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Minimum - - Optimization Cycle: 5 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O 0.8274457617 0.1489471253 -0.0005497505 - 2 C 1.0964693972 -1.1640534908 0.0043919843 - 3 C -0.5502684949 0.2881931627 0.0012936946 - 4 O 2.1940639342 -1.6488590550 -0.0075713389 - 5 O -0.0561347169 -1.8475577887 -0.0016156149 - 6 C -1.0855848835 -0.9210229165 0.0007065446 - 7 Li 4.0586804144 -2.4580739403 -0.0267804097 - 8 H -0.9531454429 1.2846649002 0.0006549815 - 9 H -2.0935259693 -1.2942379968 -0.0005300909 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -348.668893676 - - Hessian Updated using BFGS Update - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - 0.022472 0.027057 0.028752 0.030603 0.059564 0.090741 - 0.153569 0.160000 0.192511 0.200019 0.225791 0.249837 - 0.299778 0.353176 0.355630 0.450983 0.504316 0.515087 - 0.557179 0.587280 0.951702 - - Minimum Search - Taking Simple RFO Step - Searching for Lamda that Minimizes Along All modes - Value Taken Lamda = -0.00006272 - Step Taken. Stepsize is 0.022573 - - Maximum Tolerance Cnvgd? - Gradient 0.002984 0.000300 NO - Displacement 0.018788 0.001200 NO - Energy change 0.000018 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.029549 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O 0.8278452812 0.1491201630 -0.0027593890 - 2 C 1.0950876294 -1.1637561042 -0.0057692785 - 3 C -0.5489223404 0.2880421616 0.0018761680 - 4 O 2.1917822761 -1.6483584517 -0.0108399270 - 5 O -0.0564467459 -1.8481399644 -0.0036754320 - 6 C -1.0847629711 -0.9217865285 0.0012665347 - 7 Li 4.0575360315 -2.4567444289 -0.0185007369 - 8 H -0.9515895228 1.2842867421 0.0047964592 - 9 H -2.0925296380 -1.2946635891 0.0036056015 - ---------------------------------------------------------------- - Nuclear Repulsion Energy = 250.3176799308 hartrees - There are 24 alpha and 23 beta electrons -[HyperChem begin] -;Nuclear Cartesian coordinates in Angstroms -[coordinates] - 0.827845281228 0.149120163035 -0.002759388988 - 1.095087629427 -1.163756104200 -0.005769278485 - -0.548922340387 0.288042161646 0.001876167972 - 2.191782276078 -1.648358451672 -0.010839927015 - -0.056446745854 -1.848139964440 -0.003675432011 - -1.084762971112 -0.921786528494 0.001266534665 - 4.057536031450 -2.456744428857 -0.018500736870 - -0.951589522804 1.284286742094 0.004796459201 - -2.092529638026 -1.294663589113 0.003605601530 -[HyperChem end] - Discretize the solute cavity surface with Lebedev spheres - Using 194 Lebedev grid points for each H atom - Using 194 Lebedev grid points for other atoms - Atomic van der Waals radii will be scaled by 1.10 - Remove points where switching function is < 1.0e-08 - Keep 907 surface tesserae and discard 839 interior tesserae - Molecular Surface Area = 130.512 Angst**2 - Nucleus-field energy = 0.0000000010 hartrees - Requested basis set is 6-311++G(d,p) -[HyperChem begin] -[basis] -; -1: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -2: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -3: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -4: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -5: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 8.588500E+03 1.895150E-03 - 2 1.297230E+03 1.438590E-02 - 3 2.992960E+02 7.073200E-02 - 4 8.737710E+01 2.400010E-01 - 5 2.567890E+01 5.947970E-01 - 6 3.740040E+00 2.808020E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.211750E+01 1.138890E-01 3.651140E-02 - 2 9.628370E+00 9.208110E-01 2.371530E-01 - 3 2.853320E+00 -3.274470E-03 8.197020E-01 -Shell3 =[ SP 1 1.00 ] - 1 9.056610E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.556110E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 8.450000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 1.292000E+00 1.000000E+00 -; -6: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 4.563240E+03 1.966650E-03 - 2 6.820240E+02 1.523060E-02 - 3 1.549730E+02 7.612690E-02 - 4 4.445530E+01 2.608010E-01 - 5 1.302900E+01 6.164620E-01 - 6 1.827730E+00 2.210060E-01 -Shell2 =[ SP 3 1.00 ] - 1 2.096420E+01 1.146600E-01 4.024870E-02 - 2 4.803310E+00 9.199990E-01 2.375940E-01 - 3 1.459330E+00 -3.030680E-03 8.158540E-01 -Shell3 =[ SP 1 1.00 ] - 1 4.834560E-01 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 1.455850E-01 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 4.380000E-02 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 6.260000E-01 1.000000E+00 -; -7: -; -Shells = 6 -Shell1 =[ S 6 1.00 ] - 1 9.004600E+02 2.287040E-03 - 2 1.344330E+02 1.763500E-02 - 3 3.043650E+01 8.734340E-02 - 4 8.626390E+00 2.809770E-01 - 5 2.483320E+00 6.587410E-01 - 6 3.031790E-01 1.187120E-01 -Shell2 =[ SP 3 1.00 ] - 1 4.868900E+00 9.332930E-02 3.276610E-02 - 2 8.569240E-01 9.430450E-01 1.597920E-01 - 3 2.432270E-01 -2.798270E-03 8.856670E-01 -Shell3 =[ SP 1 1.00 ] - 1 6.350700E-02 1.000000E+00 1.000000E+00 -Shell4 =[ SP 1 1.00 ] - 1 2.436830E-02 1.000000E+00 1.000000E+00 -Shell5 =[ SP 1 1.00 ] - 1 7.400000E-03 1.000000E+00 1.000000E+00 -Shell6 =[ D 1 1.00 ] - 1 2.000000E-01 1.000000E+00 -; -8: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -; -9: -; -Shells = 5 -Shell1 =[ S 3 1.00 ] - 1 3.386500E+01 2.549380E-02 - 2 5.094790E+00 1.903730E-01 - 3 1.158790E+00 8.521610E-01 -Shell2 =[ S 1 1.00 ] - 1 3.258400E-01 1.000000E+00 -Shell3 =[ S 1 1.00 ] - 1 1.027410E-01 1.000000E+00 -Shell4 =[ S 1 1.00 ] - 1 3.600000E-02 1.000000E+00 -Shell5 =[ P 1 1.00 ] - 1 7.500000E-01 1.000000E+00 -[HyperChem end] - There are 52 shells and 168 basis functions - A cutoff of 1.0D-09 yielded 1280 shell pairs - There are 13855 function pairs ( 15058 Cartesian) - Smallest overlap matrix eigenvalue = 3.10E-05 - - Q-Chem warning in module /global/homes/s/sblau/qchem/stvman/mkSTV.C, line 295: - - Overlap eigenvalue is smaller than square root of threshold - - Guess MOs from SCF MO coefficient file - Reading MOs from coefficient file - Reading MOs from coefficient file diff --git a/test_files/molecules/new_qchem_files/julian.qcout.gz b/test_files/molecules/new_qchem_files/julian.qcout.gz new file mode 100644 index 00000000000..a9618a520c9 Binary files /dev/null and b/test_files/molecules/new_qchem_files/julian.qcout.gz differ