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detect error Killed

  • Loading branch information...
commit 5a14b444338174c2532e264e544923d6981daa84 1 parent 0538df3
@xhqu1981 xhqu1981 authored
View
4 pymatgen/io/qchemio.py
@@ -1107,7 +1107,9 @@ def _parse_job(cls, output):
(re.compile("Negative overlap matrix eigenvalue. Tighten integral "
"threshold \(REM_THRESH\)!"), "Negative Eigen"),
(re.compile("Unable to allocate requested memory in mega_alloc"),
- "Insufficient static memory")
+ "Insufficient static memory"),
+ (re.compile("Application \d+ exit signals: Killed"),
+ "Killed")
)
energies = []
View
10 pymatgen/io/tests/test_qchemio.py
@@ -1418,6 +1418,16 @@ def test_insufficient_memory(self):
'Bad SCF convergence',
'Geometry optimization failed'])
+ def test_killed(self):
+ filename = os.path.join(test_dir, "killed.qcout")
+ qcout = QcOutput(filename)
+ self.assertFalse(qcout.data[0]["has_error"])
+ self.assertTrue(qcout.data[1]["has_error"])
+ self.assertEqual(qcout.data[1]["errors"],
+ ['Killed',
+ 'Molecular charge is not found',
+ 'Bad SCF convergence'])
+
if __name__ == "__main__":
unittest.main()
View
913 test_files/molecules/killed.qcout
@@ -0,0 +1,913 @@
+
+Running Job 1 of 2 mol.qcinp
+qchem mol.qcinp_3520.0 /scratch1/scratchdirs/xhqu/qc_scratch/qchem3520/ 24
+aprun -n 24 /global/project/projectdirs/jcesr/qchem/qc41/exe/qcprog.exe mol.qcinp_3520.0 /scratch1/scratchdirs/xhqu/qc_scratch/qchem3520/
+
+Process 0 of 24 is on nid05572 - thread support 0
+Process 1 of 24 is on nid05572 - thread support 0
+Process 2 of 24 is on nid05572 - thread support 0
+Process 3 of 24 is on nid05572 - thread support 0
+Process 4 of 24 is on nid05572 - thread support 0
+Process 6 of 24 is on nid05572 - thread support 0
+Process 5 of 24 is on nid05572 - thread support 0
+Process 23 of 24 is on nid05572 - thread support 0
+initial socket setup ...start 0 nproc 24
+initial socket setup ...done 0 nproc 24
+now start server 0 ...
+ Welcome to Q-Chem
+ A Quantum Leap Into The Future Of Chemistry
+
+ Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown,
+ A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill,
+ R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley,
+ J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele,
+ V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin,
+ J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz,
+ A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu,
+ G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang,
+ I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee,
+ J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik,
+ H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman,
+ F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong,
+ A. I. Krylov, P. M. W. Gill, M. Head-Gordon
+
+ Additional authors for Version 3.1:
+ Z. Gan, Y. Zhao, N. E. SchultzD. Truhlar, E. Epifanovsky, M. Oana
+
+ Additional authors for Version 3.2:
+ R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer,
+ D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley,
+ W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich,
+ D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom,
+ V. Vanovschi, C. F. Williams, Q. Wu, Z.-Q. You
+
+ Additional authors for Version 4.0:
+ A. Aspuru-Guzik, Y. Bernard, C. Chang, J. Deng, A. Dreuw, M. Diedenhofen,
+ R. G. Edgar, D. Ghosh, W. A. Goddard III, M. Goldey, L. D. Jacobson,
+ M. Gordon, B. Kaduk, I. Kaliman, K. Khistyaev, R. King, A. Klamt,
+ D. Kosenkov, T. Kus, D. Lambrecht, A. Landau, A. W. Lange, K. Lawler, F. Liu,
+ J. Liu, R. Olivares-Amaya, S. P. Mao, J. Parkhill, N. Russ, M. Schmidt,
+ N. Shenvi, D. Small, Y. C. Su, E. Sundstrom, L. Vogt, O. Vydrov, M. Watson,
+ M. Wormit, X. Xu, S. Yeganeh, I. Y. Zhang, D. Zuev
+
+ Additional authors for Version 4.1:
+ X. Feng, M. W. D. Hanson-Heine, P. Horn, H. Ji, A. Laurent, R. Peverati,
+ N. Mardirossian, N. Sergueev, S. Sharada, P. Zimmerman
+
+
+ Q-Chem, Version 4.1, Q-Chem, Inc., Pittsburgh, PA (2013).
+
+ Intel X86 Linux Version 4.1.1
+
+ Q-chem begins on Fri Feb 21 01:00:39 2014
+
+ Host: nid02819
+
+ Scratch files written to /scratch1/scratchdirs/xhqu/qc_scratch/qchem3520.0//
+ Nov1913 .. -1
+ Parallel job on 24 processors
+
+Processing $rem in /global/project/projectdirs/jcesr/qchem/qc41/config/preferences.
+ MEM_TOTAL 4000
+Finally everything over in PARseQInput
+
+--------------------------------------------------------------
+User input:
+--------------------------------------------------------------
+$comment
+lu_2 singlet neutral B3LYP 6-31+G* single point energy
+Gas Phase
+$end
+
+
+$molecule
+0 1
+C 1.01958700 0.92594400 0.05676800
+C -0.29223200 1.43462000 0.05870200
+C -0.56618000 2.95157300 0.06510300
+C -1.36512300 3.34254400 1.33526500
+C -1.35893200 3.35439800 -1.20529100
+C 0.73810400 3.77910700 0.07152100
+C -1.32791100 0.46792700 0.05283800
+O -2.63279300 0.93221000 0.05099300
+C -3.69439400 -0.02003600 0.03410000
+C -4.99418100 0.77818100 0.01908600
+O -6.05921800 -0.16341500 0.00304000
+C -7.34002300 0.46020400 -0.01956200
+C -8.38780900 -0.64869000 -0.03321000
+O -9.66590800 -0.02542200 -0.06039200
+C -10.72522500 -0.97166700 -0.07779400
+C -1.02992900 -0.90554600 0.04845600
+C 0.28056100 -1.41461700 0.04709000
+C 0.54597700 -2.93390800 0.04220600
+C 1.33991200 -3.34058400 1.31042200
+C 1.33548300 -3.33370300 -1.23084300
+C -0.76293300 -3.75520400 0.04239900
+C 1.31704800 -0.44854900 0.04954700
+O 2.61929300 -0.91795400 0.04460400
+C 3.68524000 0.02887900 0.03563100
+C 4.97932700 -0.77832000 0.01275100
+O 6.05201600 0.15434800 0.00633100
+C 7.32762700 -0.47976500 -0.02042900
+C 8.38439200 0.62063300 -0.02814700
+O 9.65745600 -0.01282000 -0.05712600
+C 10.72445200 0.92480900 -0.06752100
+H 1.84447700 1.63819600 0.06051100
+H -0.79692500 3.08456100 2.24680500
+H -2.33756000 2.82849600 1.37833900
+H -1.54861000 4.43294200 1.34268200
+H -0.78690600 3.10361400 -2.11646200
+H -1.54106800 4.44507500 -1.20426200
+H -2.33174000 2.84203700 -1.25746900
+H 1.35733800 3.59564300 -0.82553400
+H 1.35564900 3.58487100 0.96747700
+H 0.48348300 4.85372900 0.07768800
+H -3.65889200 -0.66969100 0.93148000
+H -3.63504300 -0.66310600 -0.86666100
+H -5.02967000 1.43236900 -0.87880400
+H -5.05365000 1.42923700 0.91789100
+H -7.45242900 1.09725800 -0.92254000
+H -7.48152700 1.10338600 0.87496100
+H -8.27532300 -1.28557500 0.87097800
+H -8.24162400 -1.29448300 -0.92622800
+H -11.66479300 -0.39780300 -0.09864800
+H -10.71117600 -1.61536600 0.82750300
+H -10.67518000 -1.62210000 -0.97693200
+H -1.85446600 -1.61806300 0.04593700
+H 1.51710600 -4.43214300 1.30835500
+H 0.77022700 -3.08861500 2.22279900
+H 2.31508900 -2.83260400 1.36114700
+H 1.51272600 -4.42523000 -1.23511500
+H 2.31033500 -2.82525700 -1.28208000
+H 0.76266300 -3.07686600 -2.13990200
+H -0.51277300 -4.83093600 0.03677500
+H -1.38392000 -3.56056900 -0.85119900
+H -1.37805800 -3.56866300 0.94166200
+H 3.65308300 0.67017300 0.93908200
+H 3.62831400 0.68016200 -0.85934600
+H 5.00929700 -1.42388300 -0.89160300
+H 5.03256700 -1.43919000 0.90487500
+H 7.43435200 -1.11257900 -0.92707100
+H 7.46414500 -1.12912400 0.87037700
+H 8.27616200 1.25413300 0.87893900
+H 8.24406500 1.27167500 -0.91826000
+H 11.65935200 0.34341400 -0.08947000
+H 10.71379300 1.56383400 0.84112800
+H 10.68169200 1.58038900 -0.96331800
+$end
+
+
+$rem
+jobtype = sp
+exchange = b3lyp
+basis = 6-31+g*
+chelpg = True
+max_scf_cycles = 100
+mem_static = 100
+mem_total = 2500
+scf_algorithm = diis
+scf_convergence = 8
+thresh = 12
+xc_grid = 000128000302
+$end
+
+
+--------------------------------------------------------------
+ ----------------------------------------------------
+ Standard Nuclear Orientation (Angstroms)
+ I Atom X Y Z
+ ----------------------------------------------------
+ 1 C 1.028663 0.923908 0.035372
+ 2 C -0.281834 1.435986 0.035421
+ 3 C -0.551849 2.953657 0.035778
+ 4 C -1.349616 3.351781 1.304457
+ 5 C -1.343715 3.353445 -1.236127
+ 6 C 0.754575 3.777827 0.038731
+ 7 C -1.320015 0.471964 0.033548
+ 8 O -2.623690 0.939617 0.029995
+ 9 C -3.687757 -0.009935 0.017039
+ 10 C -4.985473 0.791581 -0.001022
+ 11 O -6.052948 -0.147308 -0.013173
+ 12 C -7.332136 0.479533 -0.038124
+ 13 C -8.382793 -0.626688 -0.047210
+ 14 O -9.659276 -0.000223 -0.076740
+ 15 C -10.721044 -0.943782 -0.090229
+ 16 C -1.025593 -0.902283 0.034632
+ 17 C 0.283573 -1.414750 0.035153
+ 18 C 0.545051 -2.934731 0.036323
+ 19 C 1.338089 -3.338381 1.306065
+ 20 C 1.333358 -3.341665 -1.235206
+ 21 C -0.765983 -3.752625 0.039956
+ 22 C 1.322560 -0.451369 0.033621
+ 23 O 2.623584 -0.924164 0.030407
+ 24 C 3.691980 0.019860 0.017519
+ 25 C 4.983968 -0.790775 -0.002278
+ 26 O 6.059069 0.139077 -0.012557
+ 27 C 7.333029 -0.498442 -0.036925
+ 28 C 8.392641 0.599173 -0.049172
+ 29 O 9.664056 -0.037688 -0.075762
+ 30 C 10.733476 0.897124 -0.090035
+ 31 H 1.855396 1.634029 0.036167
+ 32 H -0.781974 3.095978 2.216957
+ 33 H -2.323376 2.840431 1.349702
+ 34 H -1.530276 4.442671 1.307528
+ 35 H -0.772456 3.097533 -2.146352
+ 36 H -1.523024 4.444586 -1.239445
+ 37 H -2.317854 2.843402 -1.286140
+ 38 H 1.373219 3.589168 -0.857654
+ 39 H 1.371728 3.585581 0.935386
+ 40 H 0.502741 4.853122 0.040624
+ 41 H -3.653825 -0.656081 0.917009
+ 42 H -3.630186 -0.656758 -0.881147
+ 43 H -5.019380 1.442258 -0.901520
+ 44 H -5.043141 1.446383 0.895176
+ 45 H -7.443005 1.113255 -0.943633
+ 46 H -7.471860 1.126656 0.853832
+ 47 H -8.271844 -1.260236 0.859508
+ 48 H -8.238395 -1.276428 -0.937651
+ 49 H -11.659124 -0.367573 -0.113273
+ 50 H -10.708549 -1.583885 0.817637
+ 51 H -10.672798 -1.597937 -0.986761
+ 52 H -1.851974 -1.612665 0.035062
+ 53 H 1.512454 -4.430395 1.308349
+ 54 H 0.769174 -3.081285 2.217492
+ 55 H 2.314586 -2.832731 1.354643
+ 56 H 1.507771 -4.433656 -1.235128
+ 57 H 2.309517 -2.835957 -1.288592
+ 58 H 0.761090 -3.086987 -2.145220
+ 59 H -0.518612 -4.829015 0.038612
+ 60 H -1.386576 -3.559961 -0.854342
+ 61 H -1.380509 -3.560890 0.938536
+ 62 H 3.661598 0.664848 0.918398
+ 63 H 3.636628 0.667699 -0.880052
+ 64 H 5.012151 -1.440030 -0.904043
+ 65 H 5.035608 -1.448203 0.892479
+ 66 H 7.438000 -1.135156 -0.941038
+ 67 H 7.467977 -1.144581 0.856458
+ 68 H 8.286167 1.236579 0.855382
+ 69 H 8.253889 1.247007 -0.941869
+ 70 H 11.666864 0.313224 -0.109764
+ 71 H 10.724588 1.539808 0.816048
+ 72 H 10.692302 1.549220 -0.988446
+ ----------------------------------------------------
+ Molecular Point Group C1 NOp = 1
+ Largest Abelian Subgroup C1 NOp = 1
+ Nuclear Repulsion Energy = 2934.2855957210 hartrees
+ There are 117 alpha and 117 beta electrons
+ Requested basis set is 6-31+G(d)
+ There are 234 shells and 654 basis functions
+
+Total QAlloc Memory Limit 2500 MB
+Mega-Array Size 98 MB
+MEM_STATIC part 100 MB
+ A cutoff of 1.0D-12 yielded 15104 shell pairs
+ There are 130609 function pairs
+ Smallest overlap matrix eigenvalue = 4.09E-08
+ Linear dependence detected in AO basis
+ Number of orthogonalized atomic orbitals = 648
+ Maximum deviation from orthogonality = 6.655E-11
+
+ Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01
+
+ Standard Electronic Orientation quadrupole field applied
+ Nucleus-field energy = 0.0000000799 hartrees
+ Guess from superposition of atomic densities
+ Warning: Energy on first SCF cycle will be non-variational
+ A restricted hybrid HF-DFT SCF calculation will be
+ performed using Pulay DIIS extrapolation
+ Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
+ Correlation: 0.8100 LYP + 0.1900 VWN1RPA
+ Using Euler-Maclaurin-Lebedev (128,302) quadrature formula
+ SCF converges when DIIS error is below 1.0E-08
+ ---------------------------------------
+ Cycle Energy DIIS Error
+ ---------------------------------------
+ 1 -1396.2940549056 2.74E-02
+ 2 -1390.7194909989 2.89E-03
+ 3 -1390.5580372130 3.43E-03
+ 4 -1391.1516352841 5.26E-04
+ 5 -1391.1617492205 1.84E-04
+ 6 -1391.1631633179 3.03E-05
+ 7 -1391.1631931998 1.61E-05
+ 8 -1391.1632051583 2.75E-06
+ 9 -1391.1632054473 1.04E-06
+ 10 -1391.1632054959 2.63E-07
+ 11 -1391.1632055012 1.23E-07
+ 12 -1391.1632055011 3.71E-08
+ 13 -1391.1632055053 9.29E-09 Convergence criterion met
+ ---------------------------------------
+ SCF time: CPU 236.19 s wall 297.93 s
+ SCF energy in the final basis set = -1391.1632055053
+ Total energy in the final basis set = -1391.1632055053
+ Analysis of SCF Wavefunction
+
+ --------------------------------------------------------------
+ Orbital Energies (a.u.)
+ --------------------------------------------------------------
+
+ Alpha MOs
+ -- Occupied --
+-19.183 -19.183 -19.171 -19.171 -19.167 -19.167 -10.250 -10.250
+-10.248 -10.248 -10.246 -10.245 -10.244 -10.244 -10.243 -10.243
+-10.239 -10.239 -10.207 -10.206 -10.197 -10.197 -10.189 -10.189
+-10.178 -10.178 -10.171 -10.171 -10.171 -10.171 -1.066 -1.065
+ -1.050 -1.050 -1.040 -1.040 -0.859 -0.826 -0.798 -0.792
+ -0.784 -0.755 -0.742 -0.733 -0.708 -0.687 -0.678 -0.677
+ -0.677 -0.675 -0.669 -0.638 -0.624 -0.619 -0.614 -0.614
+ -0.580 -0.560 -0.553 -0.529 -0.512 -0.512 -0.511 -0.502
+ -0.501 -0.492 -0.490 -0.490 -0.476 -0.472 -0.462 -0.459
+ -0.456 -0.453 -0.451 -0.441 -0.438 -0.436 -0.436 -0.434
+ -0.424 -0.421 -0.419 -0.415 -0.409 -0.392 -0.387 -0.382
+ -0.378 -0.376 -0.374 -0.373 -0.372 -0.369 -0.361 -0.361
+ -0.356 -0.355 -0.350 -0.339 -0.339 -0.336 -0.335 -0.331
+ -0.331 -0.328 -0.327 -0.320 -0.312 -0.303 -0.290 -0.276
+ -0.276 -0.268 -0.268 -0.244 -0.201
+ -- Virtual --
+ -0.008 0.001 0.007 0.009 0.011 0.012 0.014 0.016
+ 0.023 0.024 0.026 0.027 0.028 0.032 0.033 0.037
+ 0.037 0.039 0.041 0.045 0.046 0.047 0.054 0.055
+ 0.057 0.060 0.060 0.064 0.068 0.072 0.072 0.073
+ 0.077 0.078 0.078 0.084 0.086 0.088 0.091 0.093
+ 0.096 0.097 0.098 0.099 0.099 0.110 0.110 0.117
+ 0.117 0.120 0.125 0.125 0.130 0.132 0.133 0.141
+ 0.142 0.142 0.144 0.145 0.153 0.158 0.159 0.159
+ 0.160 0.163 0.167 0.172 0.173 0.174 0.179 0.180
+ 0.182 0.185 0.186 0.187 0.187 0.193 0.197 0.200
+ 0.200 0.201 0.204 0.206 0.209 0.211 0.213 0.214
+ 0.215 0.217 0.219 0.220 0.220 0.221 0.223 0.227
+ 0.230 0.230 0.231 0.234 0.236 0.240 0.240 0.241
+ 0.246 0.249 0.249 0.252 0.254 0.257 0.257 0.264
+ 0.265 0.268 0.273 0.274 0.274 0.275 0.278 0.282
+ 0.282 0.283 0.285 0.286 0.286 0.287 0.290 0.293
+ 0.293 0.293 0.299 0.299 0.300 0.304 0.304 0.312
+ 0.313 0.316 0.317 0.320 0.322 0.322 0.323 0.330
+ 0.330 0.335 0.336 0.339 0.344 0.349 0.351 0.352
+ 0.358 0.365 0.367 0.371 0.374 0.375 0.378 0.383
+ 0.387 0.391 0.395 0.399 0.401 0.403 0.404 0.409
+ 0.417 0.422 0.425 0.428 0.432 0.434 0.447 0.456
+ 0.459 0.465 0.471 0.476 0.485 0.497 0.506 0.526
+ 0.540 0.547 0.571 0.600 0.624 0.630 0.631 0.648
+ 0.651 0.659 0.666 0.667 0.679 0.681 0.682 0.682
+ 0.685 0.689 0.689 0.693 0.700 0.707 0.709 0.714
+ 0.714 0.721 0.729 0.734 0.749 0.750 0.756 0.760
+ 0.763 0.776 0.778 0.786 0.792 0.796 0.801 0.810
+ 0.812 0.826 0.828 0.833 0.840 0.842 0.848 0.858
+ 0.861 0.871 0.872 0.876 0.876 0.882 0.885 0.889
+ 0.889 0.890 0.896 0.906 0.907 0.911 0.918 0.925
+ 0.926 0.934 0.954 0.956 0.957 0.957 0.965 0.971
+ 0.973 0.974 0.979 0.985 0.993 0.995 1.009 1.013
+ 1.017 1.022 1.024 1.034 1.036 1.050 1.055 1.058
+ 1.058 1.061 1.073 1.075 1.079 1.085 1.085 1.095
+ 1.096 1.096 1.101 1.112 1.117 1.124 1.127 1.141
+ 1.148 1.159 1.172 1.174 1.182 1.203 1.203 1.206
+ 1.211 1.224 1.224 1.226 1.228 1.231 1.237 1.241
+ 1.248 1.254 1.254 1.257 1.259 1.272 1.275 1.278
+ 1.281 1.294 1.299 1.311 1.353 1.360 1.362 1.364
+ 1.368 1.371 1.372 1.393 1.395 1.397 1.414 1.420
+ 1.420 1.432 1.435 1.441 1.454 1.460 1.478 1.492
+ 1.496 1.498 1.502 1.504 1.524 1.526 1.531 1.533
+ 1.536 1.547 1.551 1.558 1.581 1.590 1.595 1.606
+ 1.625 1.636 1.650 1.659 1.660 1.665 1.669 1.669
+ 1.721 1.732 1.734 1.734 1.750 1.764 1.791 1.812
+ 1.820 1.835 1.838 1.843 1.845 1.848 1.850 1.855
+ 1.863 1.876 1.877 1.883 1.895 1.898 1.908 1.908
+ 1.928 1.934 1.945 1.950 1.952 1.977 1.983 1.989
+ 1.994 1.999 2.010 2.010 2.023 2.024 2.033 2.046
+ 2.051 2.052 2.065 2.071 2.075 2.091 2.094 2.094
+ 2.104 2.108 2.109 2.111 2.123 2.124 2.133 2.154
+ 2.154 2.156 2.163 2.172 2.183 2.186 2.190 2.195
+ 2.199 2.207 2.218 2.220 2.221 2.234 2.241 2.246
+ 2.247 2.249 2.264 2.266 2.269 2.277 2.285 2.288
+ 2.290 2.298 2.299 2.301 2.319 2.324 2.338 2.340
+ 2.347 2.350 2.352 2.411 2.413 2.417 2.426 2.469
+ 2.490 2.491 2.500 2.511 2.514 2.516 2.517 2.523
+ 2.529 2.551 2.557 2.578 2.596 2.618 2.626 2.666
+ 2.670 2.690 2.696 2.722 2.756 2.757 2.761 2.768
+ 2.776 2.790 2.795 2.837 2.868 2.883 2.918 2.926
+ 2.927 2.979 3.019 3.033 3.038 3.051 3.055 3.096
+ 3.139 3.171 3.192 3.308 3.455 4.213 4.217 4.249
+ 4.272 4.310 4.314 4.342 4.344 4.352 4.352 4.357
+ 4.367 4.373 4.378 4.390 4.396 4.412 4.438 4.456
+ 4.467 4.504 4.521 4.585 4.590 4.668 4.721 4.725
+ 4.812 4.871 5.010
+ --------------------------------------------------------------
+
+ Ground-State Mulliken Net Atomic Charges
+
+ Atom Charge (a.u.)
+ ----------------------------------------
+ 1 C -0.414153
+ 2 C 0.307931
+ 3 C -0.115119
+ 4 C -0.712987
+ 5 C -0.712950
+ 6 C -0.478938
+ 7 C 0.205138
+ 8 O -0.441502
+ 9 C 0.233712
+ 10 C -0.698942
+ 11 O -0.363081
+ 12 C -0.128416
+ 13 C -0.245290
+ 14 O -0.336179
+ 15 C -0.337939
+ 16 C -0.415535
+ 17 C 0.301528
+ 18 C -0.119828
+ 19 C -0.711982
+ 20 C -0.713451
+ 21 C -0.478799
+ 22 C 0.199720
+ 23 O -0.440843
+ 24 C 0.226876
+ 25 C -0.690737
+ 26 O -0.362987
+ 27 C -0.127159
+ 28 C -0.245110
+ 29 O -0.336154
+ 30 C -0.337978
+ 31 H 0.184169
+ 32 H 0.212290
+ 33 H 0.236408
+ 34 H 0.201079
+ 35 H 0.212271
+ 36 H 0.201146
+ 37 H 0.236079
+ 38 H 0.216279
+ 39 H 0.216309
+ 40 H 0.212660
+ 41 H 0.210648
+ 42 H 0.210539
+ 43 H 0.192948
+ 44 H 0.193158
+ 45 H 0.189626
+ 46 H 0.189455
+ 47 H 0.186007
+ 48 H 0.186024
+ 49 H 0.198467
+ 50 H 0.180142
+ 51 H 0.180150
+ 52 H 0.184173
+ 53 H 0.201179
+ 54 H 0.212369
+ 55 H 0.235933
+ 56 H 0.201177
+ 57 H 0.235655
+ 58 H 0.212281
+ 59 H 0.212810
+ 60 H 0.216213
+ 61 H 0.216626
+ 62 H 0.210599
+ 63 H 0.210385
+ 64 H 0.192903
+ 65 H 0.193117
+ 66 H 0.189528
+ 67 H 0.189541
+ 68 H 0.186024
+ 69 H 0.186044
+ 70 H 0.198460
+ 71 H 0.180127
+ 72 H 0.180157
+ ----------------------------------------
+ Sum of atomic charges = -0.000000
+
+Compute ChElPG charges using a head room of 2.80 A and a grid spacing of 0.30 A
+ChElPG fitting will utilize 256743 grid points
+CHELPG time 9.70 (cpu) 9.71 (wall)
+ Ground-State ChElPG Net Atomic Charges
+
+ Atom Charge (a.u.)
+ ----------------------------------------
+ 1 C -0.340717
+ 2 C -0.377511
+ 3 C 0.943950
+ 4 C -0.419331
+ 5 C -0.426904
+ 6 C -0.397655
+ 7 C 0.426814
+ 8 O -0.437995
+ 9 C 0.228247
+ 10 C 0.369414
+ 11 O -0.617439
+ 12 C 0.262166
+ 13 C 0.353191
+ 14 O -0.502550
+ 15 C 0.119788
+ 16 C -0.332866
+ 17 C -0.383937
+ 18 C 0.939766
+ 19 C -0.406647
+ 20 C -0.442357
+ 21 C -0.392309
+ 22 C 0.436095
+ 23 O -0.439725
+ 24 C 0.227049
+ 25 C 0.368505
+ 26 O -0.617660
+ 27 C 0.260945
+ 28 C 0.356272
+ 29 O -0.501148
+ 30 C 0.113613
+ 31 H 0.171173
+ 32 H 0.068248
+ 33 H 0.068351
+ 34 H 0.057332
+ 35 H 0.070718
+ 36 H 0.058505
+ 37 H 0.070219
+ 38 H 0.058060
+ 39 H 0.058655
+ 40 H 0.065156
+ 41 H 0.012704
+ 42 H 0.010564
+ 43 H -0.008300
+ 44 H -0.010781
+ 45 H -0.005130
+ 46 H -0.004843
+ 47 H -0.006969
+ 48 H -0.007169
+ 49 H 0.059339
+ 50 H 0.013119
+ 51 H 0.013670
+ 52 H 0.171077
+ 53 H 0.055055
+ 54 H 0.065376
+ 55 H 0.064763
+ 56 H 0.063138
+ 57 H 0.074787
+ 58 H 0.075497
+ 59 H 0.064464
+ 60 H 0.056583
+ 61 H 0.056323
+ 62 H 0.011975
+ 63 H 0.012182
+ 64 H -0.009782
+ 65 H -0.007929
+ 66 H -0.004701
+ 67 H -0.005384
+ 68 H -0.007790
+ 69 H -0.008037
+ 70 H 0.060619
+ 71 H 0.014790
+ 72 H 0.015310
+ ----------------------------------------
+ Sum of atomic charges = -0.000000
+
+ -----------------------------------------------------------------
+ Cartesian Multipole Moments
+ -----------------------------------------------------------------
+ Charge (ESU x 10^10)
+ 0.0000
+ Dipole Moment (Debye)
+ X 0.0027 Y -0.0145 Z -0.0319
+ Tot 0.0352
+ Quadrupole Moments (Debye-Ang)
+ XX -162.5949 XY 18.4666 YY -187.8944
+ XZ -0.0306 YZ -0.0012 ZZ -191.3775
+ Octapole Moments (Debye-Ang^2)
+ XXX 2.5316 XXY -0.7302 XYY -0.9663
+ YYY -0.3976 XXZ -2.3701 XYZ -1.8782
+ YYZ -0.2954 XZZ 0.0240 YZZ -0.1247
+ ZZZ -1.0522
+ Hexadecapole Moments (Debye-Ang^3)
+ XXXX -28661.3493 XXXY 2307.8151 XXYY -6245.9287
+ XYYY -9.2172 YYYY -4778.4662 XXXZ -2.0810
+ XXYZ 0.1208 XYYZ 0.1768 YYYZ 0.0160
+ XXZZ -5619.9551 XYZZ 19.9225 YYZZ -935.1310
+ XZZZ -0.0498 YZZZ -0.0071 ZZZZ -671.5262
+ -----------------------------------------------------------------
+Archival summary:
+1\1\nid05572\SP\ProcedureUnspecified\6-31+G*\62442\\FriFeb2101:05:502014FriFeb2101:05:502014\0\\#,ProcedureUnspecified,6-31+G*,\\0,1\O\C,1,1.38502\C,2,1.40543,1,121.826\H,3,1.08975,2,118.591,1,0.147235,0\C,3,1.40589,2,123.47,1,-179.851,0\C,2,1.41674,1,117.387,3,-179.97,0\C,6,1.40699,2,115.778,1,179.835,0\H,7,1.08984,6,117.996,2,-179.963,0\C,7,1.40633,6,123.406,2,0.000921884,0\O,9,1.38427,7,122.034,6,-179.843,0\C,10,1.42577,9,118.565,7,0.518205,0\H,11,1.10833,10,110.911,9,59.584,0\H,11,1.10838,10,110.941,9,-61.0296,0\C,1,1.4262,2,118.521,3,0.473307,0\H,14,1.10835,1,110.926,2,59.6724,0\H,14,1.10842,1,110.971,2,-60.931,0\C,11,1.52537,10,106.436,9,179.247,0\H,17,1.11152,11,110.074,10,59.2063,0\H,17,1.11153,11,110.024,10,-59.5053,0\O,17,1.42147,11,107.042,10,179.885,0\C,20,1.42478,17,112.563,11,179.762,0\H,21,1.11078,20,110.803,17,60.0699,0\H,21,1.11079,20,110.787,17,-59.8385,0\C,14,1.52539,1,106.558,2,179.331,0\H,24,1.11142,14,110.131,1,59.3385,0\H,24,1.1115,14,110.069,1,-59.4646,0\O,24,1.42168,14,106.97,1,179.964,0\C,27,1.42474,24,112.566,14,179.677,0\H,28,1.11078,27,110.787,24,-60.0468,0\H,28,1.1108,27,110.805,24,59.8589,0\C,21,1.52568,20,107.411,17,-179.867,0\H,31,1.11168,21,109.843,20,-59.3403,0\H,31,1.11169,21,109.816,20,59.1696,0\O,31,1.42225,21,107.389,20,179.904,0\C,34,1.42047,31,112.242,21,-179.963,0\H,35,1.10115,34,106.821,31,-179.977,0\H,35,1.11089,34,111.502,31,60.8402,0\H,35,1.1109,34,111.5,31,-60.7964,0\C,28,1.52568,27,107.421,24,179.929,0\H,39,1.11168,28,109.854,27,-59.4375,0\H,39,1.11171,28,109.821,27,59.0777,0\O,39,1.42223,28,107.387,27,179.805,0\C,42,1.42051,39,112.239,28,-179.884,0\H,43,1.10116,42,106.821,39,179.975,0\H,43,1.11086,42,111.491,39,60.7931,0\H,43,1.1109,42,111.504,39,-60.8406,0\C,6,1.5415,2,122.791,1,-0.0933335,0\C,5,1.54231,3,121.139,2,179.999,0\C,47,1.54467,6,112.158,2,-179.969,0\H,49,1.10439,47,109.065,6,179.904,0\H,49,1.10536,47,112.379,6,-61.4067,0\H,49,1.10536,47,112.393,6,61.2001,0\C,48,1.54524,5,112.197,3,0.126338,0\H,53,1.10445,48,109.015,5,-179.888,0\H,53,1.10537,48,112.444,5,61.4628,0\H,53,1.10545,48,112.467,5,-61.2203,0\C,48,1.55042,5,110.136,3,-119.1,0\H,57,1.10067,48,111.723,5,-60.47,0\H,57,1.10475,48,110.589,5,60.2072,0\H,57,1.10583,48,109.835,5,179.342,0\C,48,1.55051,5,110.115,3,119.326,0\H,61,1.10072,48,111.734,5,60.4911,0\H,61,1.10474,48,110.588,5,-60.1924,0\H,61,1.10585,48,109.841,5,-179.323,0\C,47,1.55064,6,110.065,2,-60.6506,0\H,65,1.10079,47,111.683,6,60.5498,0\H,65,1.10468,47,110.61,6,-60.0768,0\H,65,1.10575,47,109.854,6,-179.29,0\C,47,1.55069,6,110.065,2,60.7637,0\H,69,1.10072,47,111.699,6,-60.629,0\H,69,1.10469,47,110.612,6,59.9968,0\H,69,1.10578,47,109.857,6,179.202,0\\\@
+
+ Total job time: 311.22s(wall), 248.08s(cpu)
+ Fri Feb 21 01:05:50 2014
+
+ *************************************************************
+ * *
+ * Thank you very much for using Q-Chem. Have a nice day. *
+ * *
+ *************************************************************
+
+
+0 sent ACK to 0
+now end server 0 ...
+Application 3194006 resources: utime ~6292s, stime ~932s, Rss ~321952, inblocks ~1444087301, outblocks ~183146961
+cleanup process ... done
+
+Running Job 2 of 2 mol.qcinp
+qchem mol.qcinp_3520.1 /scratch1/scratchdirs/xhqu/qc_scratch/qchem3520/ 24
+aprun -n 24 /global/project/projectdirs/jcesr/qchem/qc41/exe/qcprog.exe mol.qcinp_3520.1 /scratch1/scratchdirs/xhqu/qc_scratch/qchem3520/
+
+Process 0 of 24 is on nid05572 - thread support 0
+Process 1 of 24 is on nid05572 - thread support 0
+Process 2 of 24 is on nid05572 - thread support 0
+Process 3 of 24 is on nid05572 - thread support 0
+Process 4 of 24 is on nid05572 - thread support 0
+Process 5 of 24 is on nid05572 - thread support 0
+Process 6 of 24 is on nid05572 - thread support 0
+Process 23 of 24 is on nid05572 - thread support 0
+initial socket setup ...start 0 nproc 24
+initial socket setup ...done 0 nproc 24
+now start server 0 ...
+ Welcome to Q-Chem
+ A Quantum Leap Into The Future Of Chemistry
+
+ Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown,
+ A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill,
+ R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley,
+ J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele,
+ V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin,
+ J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz,
+ A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu,
+ G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang,
+ I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee,
+ J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik,
+ H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman,
+ F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong,
+ A. I. Krylov, P. M. W. Gill, M. Head-Gordon
+
+ Additional authors for Version 3.1:
+ Z. Gan, Y. Zhao, N. E. SchultzD. Truhlar, E. Epifanovsky, M. Oana
+
+ Additional authors for Version 3.2:
+ R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer,
+ D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley,
+ W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich,
+ D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom,
+ V. Vanovschi, C. F. Williams, Q. Wu, Z.-Q. You
+
+ Additional authors for Version 4.0:
+ A. Aspuru-Guzik, Y. Bernard, C. Chang, J. Deng, A. Dreuw, M. Diedenhofen,
+ R. G. Edgar, D. Ghosh, W. A. Goddard III, M. Goldey, L. D. Jacobson,
+ M. Gordon, B. Kaduk, I. Kaliman, K. Khistyaev, R. King, A. Klamt,
+ D. Kosenkov, T. Kus, D. Lambrecht, A. Landau, A. W. Lange, K. Lawler, F. Liu,
+ J. Liu, R. Olivares-Amaya, S. P. Mao, J. Parkhill, N. Russ, M. Schmidt,
+ N. Shenvi, D. Small, Y. C. Su, E. Sundstrom, L. Vogt, O. Vydrov, M. Watson,
+ M. Wormit, X. Xu, S. Yeganeh, I. Y. Zhang, D. Zuev
+
+ Additional authors for Version 4.1:
+ X. Feng, M. W. D. Hanson-Heine, P. Horn, H. Ji, A. Laurent, R. Peverati,
+ N. Mardirossian, N. Sergueev, S. Sharada, P. Zimmerman
+
+
+ Q-Chem, Version 4.1, Q-Chem, Inc., Pittsburgh, PA (2013).
+
+ Intel X86 Linux Version 4.1.1
+
+ Q-chem begins on Fri Feb 21 01:06:10 2014
+
+ Host: nid02819
+
+ Scratch files written to /scratch1/scratchdirs/xhqu/qc_scratch/qchem3520.0//
+ Nov1913 .. -1
+ Parallel job on 24 processors
+
+Processing $rem in /global/project/projectdirs/jcesr/qchem/qc41/config/preferences.
+ MEM_TOTAL 4000
+Symmetry turned off for PCM calculation
+Finally everything over in PARseQInput
+
+--------------------------------------------------------------
+User input:
+--------------------------------------------------------------
+
+
+$comment
+<SCF Fix Strategy>{
+"current_method_id": 5,
+"methods": [
+"increase_iter",
+"diis_gdm",
+"gwh",
+"rca",
+"gdm",
+"core+gdm"
+]
+}</SCF Fix Strategy>
+$end
+
+
+$molecule
+0 1
+C 1.01958700 0.92594400 0.05676800
+C -0.29223200 1.43462000 0.05870200
+C -0.56618000 2.95157300 0.06510300
+C -1.36512300 3.34254400 1.33526500
+C -1.35893200 3.35439800 -1.20529100
+C 0.73810400 3.77910700 0.07152100
+C -1.32791100 0.46792700 0.05283800
+O -2.63279300 0.93221000 0.05099300
+C -3.69439400 -0.02003600 0.03410000
+C -4.99418100 0.77818100 0.01908600
+O -6.05921800 -0.16341500 0.00304000
+C -7.34002300 0.46020400 -0.01956200
+C -8.38780900 -0.64869000 -0.03321000
+O -9.66590800 -0.02542200 -0.06039200
+C -10.72522500 -0.97166700 -0.07779400
+C -1.02992900 -0.90554600 0.04845600
+C 0.28056100 -1.41461700 0.04709000
+C 0.54597700 -2.93390800 0.04220600
+C 1.33991200 -3.34058400 1.31042200
+C 1.33548300 -3.33370300 -1.23084300
+C -0.76293300 -3.75520400 0.04239900
+C 1.31704800 -0.44854900 0.04954700
+O 2.61929300 -0.91795400 0.04460400
+C 3.68524000 0.02887900 0.03563100
+C 4.97932700 -0.77832000 0.01275100
+O 6.05201600 0.15434800 0.00633100
+C 7.32762700 -0.47976500 -0.02042900
+C 8.38439200 0.62063300 -0.02814700
+O 9.65745600 -0.01282000 -0.05712600
+C 10.72445200 0.92480900 -0.06752100
+H 1.84447700 1.63819600 0.06051100
+H -0.79692500 3.08456100 2.24680500
+H -2.33756000 2.82849600 1.37833900
+H -1.54861000 4.43294200 1.34268200
+H -0.78690600 3.10361400 -2.11646200
+H -1.54106800 4.44507500 -1.20426200
+H -2.33174000 2.84203700 -1.25746900
+H 1.35733800 3.59564300 -0.82553400
+H 1.35564900 3.58487100 0.96747700
+H 0.48348300 4.85372900 0.07768800
+H -3.65889200 -0.66969100 0.93148000
+H -3.63504300 -0.66310600 -0.86666100
+H -5.02967000 1.43236900 -0.87880400
+H -5.05365000 1.42923700 0.91789100
+H -7.45242900 1.09725800 -0.92254000
+H -7.48152700 1.10338600 0.87496100
+H -8.27532300 -1.28557500 0.87097800
+H -8.24162400 -1.29448300 -0.92622800
+H -11.66479300 -0.39780300 -0.09864800
+H -10.71117600 -1.61536600 0.82750300
+H -10.67518000 -1.62210000 -0.97693200
+H -1.85446600 -1.61806300 0.04593700
+H 1.51710600 -4.43214300 1.30835500
+H 0.77022700 -3.08861500 2.22279900
+H 2.31508900 -2.83260400 1.36114700
+H 1.51272600 -4.42523000 -1.23511500
+H 2.31033500 -2.82525700 -1.28208000
+H 0.76266300 -3.07686600 -2.13990200
+H -0.51277300 -4.83093600 0.03677500
+H -1.38392000 -3.56056900 -0.85119900
+H -1.37805800 -3.56866300 0.94166200
+H 3.65308300 0.67017300 0.93908200
+H 3.62831400 0.68016200 -0.85934600
+H 5.00929700 -1.42388300 -0.89160300
+H 5.03256700 -1.43919000 0.90487500
+H 7.43435200 -1.11257900 -0.92707100
+H 7.46414500 -1.12912400 0.87037700
+H 8.27616200 1.25413300 0.87893900
+H 8.24406500 1.27167500 -0.91826000
+H 11.65935200 0.34341400 -0.08947000
+H 10.71379300 1.56383400 0.84112800
+H 10.68169200 1.58038900 -0.96331800
+$end
+
+
+$rem
+jobtype = sp
+exchange = b3lyp
+basis = 6-31+g*
+chelpg = True
+max_scf_cycles = 300
+mem_static = 100
+mem_total = 2500
+scf_algorithm = gdm
+scf_convergence = 8
+scf_guess = core
+solvent_method = pcm
+thresh = 12
+xc_grid = 000128000302
+$end
+
+
+$pcm
+radii uff
+theory ssvpe
+vdwscale 1.1
+$end
+
+
+$pcm_solvent
+dielectric 78.3553
+$end
+
+--------------------------------------------------------------
+ ----------------------------------------------------
+ Standard Nuclear Orientation (Angstroms)
+ I Atom X Y Z
+ ----------------------------------------------------
+ 1 C 1.019587 0.925944 0.056768
+ 2 C -0.292232 1.434620 0.058702
+ 3 C -0.566180 2.951573 0.065103
+ 4 C -1.365123 3.342544 1.335265
+ 5 C -1.358932 3.354398 -1.205291
+ 6 C 0.738104 3.779107 0.071521
+ 7 C -1.327911 0.467927 0.052838
+ 8 O -2.632793 0.932210 0.050993
+ 9 C -3.694394 -0.020036 0.034100
+ 10 C -4.994181 0.778181 0.019086
+ 11 O -6.059218 -0.163415 0.003040
+ 12 C -7.340023 0.460204 -0.019562
+ 13 C -8.387809 -0.648690 -0.033210
+ 14 O -9.665908 -0.025422 -0.060392
+ 15 C -10.725225 -0.971667 -0.077794
+ 16 C -1.029929 -0.905546 0.048456
+ 17 C 0.280561 -1.414617 0.047090
+ 18 C 0.545977 -2.933908 0.042206
+ 19 C 1.339912 -3.340584 1.310422
+ 20 C 1.335483 -3.333703 -1.230843
+ 21 C -0.762933 -3.755204 0.042399
+ 22 C 1.317048 -0.448549 0.049547
+ 23 O 2.619293 -0.917954 0.044604
+ 24 C 3.685240 0.028879 0.035631
+ 25 C 4.979327 -0.778320 0.012751
+ 26 O 6.052016 0.154348 0.006331
+ 27 C 7.327627 -0.479765 -0.020429
+ 28 C 8.384392 0.620633 -0.028147
+ 29 O 9.657456 -0.012820 -0.057126
+ 30 C 10.724452 0.924809 -0.067521
+ 31 H 1.844477 1.638196 0.060511
+ 32 H -0.796925 3.084561 2.246805
+ 33 H -2.337560 2.828496 1.378339
+ 34 H -1.548610 4.432942 1.342682
+ 35 H -0.786906 3.103614 -2.116462
+ 36 H -1.541068 4.445075 -1.204262
+ 37 H -2.331740 2.842037 -1.257469
+ 38 H 1.357338 3.595643 -0.825534
+ 39 H 1.355649 3.584871 0.967477
+ 40 H 0.483483 4.853729 0.077688
+ 41 H -3.658892 -0.669691 0.931480
+ 42 H -3.635043 -0.663106 -0.866661
+ 43 H -5.029670 1.432369 -0.878804
+ 44 H -5.053650 1.429237 0.917891
+ 45 H -7.452429 1.097258 -0.922540
+ 46 H -7.481527 1.103386 0.874961
+ 47 H -8.275323 -1.285575 0.870978
+ 48 H -8.241624 -1.294483 -0.926228
+ 49 H -11.664793 -0.397803 -0.098648
+ 50 H -10.711176 -1.615366 0.827503
+ 51 H -10.675180 -1.622100 -0.976932
+ 52 H -1.854466 -1.618063 0.045937
+ 53 H 1.517106 -4.432143 1.308355
+ 54 H 0.770227 -3.088615 2.222799
+ 55 H 2.315089 -2.832604 1.361147
+ 56 H 1.512726 -4.425230 -1.235115
+ 57 H 2.310335 -2.825257 -1.282080
+ 58 H 0.762663 -3.076866 -2.139902
+ 59 H -0.512773 -4.830936 0.036775
+ 60 H -1.383920 -3.560569 -0.851199
+ 61 H -1.378058 -3.568663 0.941662
+ 62 H 3.653083 0.670173 0.939082
+ 63 H 3.628314 0.680162 -0.859346
+ 64 H 5.009297 -1.423883 -0.891603
+ 65 H 5.032567 -1.439190 0.904875
+ 66 H 7.434352 -1.112579 -0.927071
+ 67 H 7.464145 -1.129124 0.870377
+ 68 H 8.276162 1.254133 0.878939
+ 69 H 8.244065 1.271675 -0.918260
+ 70 H 11.659352 0.343414 -0.089470
+ 71 H 10.713793 1.563834 0.841128
+ 72 H 10.681692 1.580389 -0.963318
+ ----------------------------------------------------
+ Nuclear Repulsion Energy = 2934.2855957210 hartrees
+ There are 117 alpha and 117 beta electrons
+ Requested basis set is 6-31+G(d)
+ There are 234 shells and 654 basis functions
+
+Total QAlloc Memory Limit 2500 MB
+Mega-Array Size 98 MB
+MEM_STATIC part 100 MB
+Discretize the solute cavity surface with Lebedev spheres
+ Using 590 Lebedev grid points for each H atom
+ Using 590 Lebedev grid points for other atoms
+ Atomic van der Waals radii will be scaled by 1.10
+ Serial switch compute.
+ Remove points where switching function is < 1.0e-08
+ Keep 13409 surface tesserae and discard 29071 interior tesserae
+ Molecular Surface Area = 616.239 Angst**2
+ A cutoff of 1.0D-12 yielded 15104 shell pairs
+ There are 130609 function pairs
+ Smallest overlap matrix eigenvalue = 4.09E-08
+ Linear dependence detected in AO basis
+ Number of orthogonalized atomic orbitals = 648
+ Maximum deviation from orthogonality = 4.533E-11
+
+ Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01
+
+ Standard Electronic Orientation quadrupole field applied
+ Nucleus-field energy = 0.0000000799 hartrees
+ Guess MOs from core Hamiltonian diagonalization
+ A restricted hybrid HF-DFT SCF calculation will be
+ performed using Geometric Direct Minimization
+ Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
+ Correlation: 0.8100 LYP + 0.1900 VWN1RPA
+ Using Euler-Maclaurin-Lebedev (128,302) quadrature formula
+ SCF converges when RMS gradient is below 1.0E-08
+ ---------------------------------------
+ Cycle Energy RMS Gradient
+ ---------------------------------------
+ 1 194.8630326213 4.79E+00 Descent step
+Constructing SS(V)PE matrices
+Application 3194084 exit signals: Killed
+Application 3194084 resources: utime ~3s, stime ~2s, Rss ~5424, inblocks ~169054, outblocks ~443740
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