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H2 outputs
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rename output
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Running Job 1 of 1 h2_2.95.inp
qchem h2_2.95.inp_13699.0 /mnt/beegfs/tmpdir/qchem13699/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.95.inp_13699.0 /mnt/beegfs/tmpdir/qchem13699/
H2 outputs
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Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, 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, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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, N. M. Tubman, L. Vogt, M. L. Vidal, 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,
A. E. DePrince, III, 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 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
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Q-Chem begins on Fri Jan 22 16:34:52 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem13699//
H2 outputs
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 4
NElect 2
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-TDDFT
$end
$molecule
0 3
H 0 0 0
H 0 0 2.95
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVQZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
H2 outputs
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.4750000000
2 H 0.0000000000 0.0000000000 1.4750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.17938211 hartrees
There are 2 alpha and 0 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVQZ
There are 20 shells and 70 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
H ( 1)
H ( 2) 2.950000
A cutoff of 1.0D-12 yielded 201 shell pairs
There are 2553 function pairs
Smallest overlap matrix eigenvalue = 1.77E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000005 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 0.090382 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 0.1105366343 7.30e-04
2 -0.9709021409 8.04e-03
3 -0.9720923230 7.81e-03
4 -0.9937302327 1.94e-03
5 -0.9963828939 1.86e-05
6 -0.9963826802 3.10e-05
7 -0.9963834987 1.51e-06
8 -0.9963835002 1.08e-08
9 -0.9963835002 1.64e-09
10 -0.9963835002 1.19e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.37s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9963835002
Total energy in the final basis set = -0.9963835002
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
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1 0 20 0.046893 0.004366
2 0 20 0.001545 0.000147
3 7 13 0.000030 0.000003
4 20 0 0.000001 0.000000 Roots Converged
H2 outputs
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---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 4.7608
Total energy for state 1: -0.82142685 au
<S**2> : 0.0387
S( 1) --> S( 2) amplitude = 0.5332 alpha
S( 1) --> V( 2) amplitude = -0.1686 alpha
S( 2) --> S( 1) amplitude = 0.8050 alpha
S( 2) --> V( 1) amplitude = 0.1919 alpha
Excited state 2: excitation energy (eV) = 4.9131
Total energy for state 2: -0.81582888 au
<S**2> : 1.9616
S( 1) --> S( 1) amplitude = 0.7155 alpha
S( 1) --> V( 1) amplitude = 0.1845 alpha
S( 2) --> S( 2) amplitude = 0.6450 alpha
S( 2) --> V( 2) amplitude = -0.1883 alpha
Excited state 3: excitation energy (eV) = 9.3888
Total energy for state 3: -0.65135108 au
<S**2> : 0.1957
S( 1) --> S( 1) amplitude = -0.6805 alpha
S( 2) --> S( 2) amplitude = 0.7264 alpha
Excited state 4: excitation energy (eV) = 9.5742
Total energy for state 4: -0.64453975 au
<S**2> : 0.1886
S( 1) --> S( 2) amplitude = 0.8045 alpha
S( 2) --> S( 1) amplitude = -0.5755 alpha
Excited state 5: excitation energy (eV) = 14.6381
Total energy for state 5: -0.45844227 au
<S**2> : 0.9600
S( 1) --> S( 2) amplitude = -0.2494 alpha
S( 1) --> V( 2) amplitude = -0.5782 alpha
S( 2) --> V( 1) amplitude = 0.7587 alpha
Excited state 6: excitation energy (eV) = 14.6458
Total energy for state 6: -0.45816126 au
<S**2> : 1.0294
S( 1) --> S( 1) amplitude = 0.1530 alpha
S( 1) --> V( 1) amplitude = -0.6206 alpha
S( 2) --> S( 2) amplitude = 0.2264 alpha
S( 2) --> V( 2) amplitude = 0.7292 alpha
Excited state 7: excitation energy (eV) = 17.7148
Total energy for state 7: -0.34537529 au
<S**2> : 0.8688
S( 1) --> V( 2) amplitude = -0.6060 alpha
S( 1) --> V( 8) amplitude = -0.1670 alpha
S( 2) --> V( 1) amplitude = -0.4717 alpha
S( 2) --> V( 3) amplitude = 0.6174 alpha
Excited state 8: excitation energy (eV) = 17.8486
Total energy for state 8: -0.34045998 au
<S**2> : 0.8309
S( 1) --> V( 1) amplitude = 0.7087 alpha
S( 1) --> V( 3) amplitude = -0.3449 alpha
S( 2) --> V( 2) amplitude = 0.6012 alpha
Excited state 9: excitation energy (eV) = 18.4634
Total energy for state 9: -0.31786578 au
<S**2> : 0.9632
S( 1) --> V( 2) amplitude = 0.5051 alpha
S( 2) --> V( 1) amplitude = 0.3903 alpha
S( 2) --> V( 3) amplitude = 0.7532 alpha
Excited state 10: excitation energy (eV) = 18.8553
Total energy for state 10: -0.30346350 au
<S**2> : 0.9952
S( 1) --> V( 1) amplitude = 0.2680 alpha
S( 1) --> V( 3) amplitude = 0.9007 alpha
S( 2) --> V( 2) amplitude = 0.2504 alpha
S( 2) --> V( 8) amplitude = -0.2196 alpha
Excited state 11: excitation energy (eV) = 19.0663
Total energy for state 11: -0.29570974 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5258 alpha
S( 2) --> V( 4) amplitude = 0.8496 alpha
Excited state 12: excitation energy (eV) = 19.0663
Total energy for state 12: -0.29570974 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5258 alpha
S( 2) --> V( 5) amplitude = 0.8496 alpha
Excited state 13: excitation energy (eV) = 19.2603
Total energy for state 13: -0.28858003 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7478 alpha
S( 2) --> V( 6) amplitude = 0.6626 alpha
Excited state 14: excitation energy (eV) = 19.2603
Total energy for state 14: -0.28858003 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7478 alpha
S( 2) --> V( 7) amplitude = 0.6626 alpha
Excited state 15: excitation energy (eV) = 22.9191
Total energy for state 15: -0.15412275 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6633 alpha
S( 2) --> V( 6) amplitude = 0.7483 alpha
Excited state 16: excitation energy (eV) = 22.9191
Total energy for state 16: -0.15412275 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6633 alpha
S( 2) --> V( 7) amplitude = 0.7483 alpha
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Excited state 17: excitation energy (eV) = 23.1251
Total energy for state 17: -0.14655349 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8500 alpha
S( 2) --> V( 4) amplitude = -0.5266 alpha
Excited state 18: excitation energy (eV) = 23.1251
Total energy for state 18: -0.14655349 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8500 alpha
S( 2) --> V( 5) amplitude = -0.5266 alpha
Excited state 19: excitation energy (eV) = 25.3937
Total energy for state 19: -0.06318067 au
<S**2> : 0.9977
S( 1) --> V( 3) amplitude = 0.2520 alpha
S( 2) --> V( 8) amplitude = 0.9656 alpha
Excited state 20: excitation energy (eV) = 26.0080
Total energy for state 20: -0.04060731 au
<S**2> : 0.9975
S( 1) --> V( 8) amplitude = 0.9747 alpha
S( 2) --> V( 3) amplitude = 0.2130 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.95s
H2 outputs
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System time 0.00s
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Wall time 1.19s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3968 -0.3720
-- Virtual --
0.1942 0.2141 0.3279 0.3841 0.3841 0.4222 0.4222 0.5559
0.9951 1.0545 1.6530 1.6769 1.6769 1.7292 1.7292 1.7805
1.9303 1.9303 1.9328 1.9333 1.9333 1.9338 1.9357 1.9401
1.9401 2.0804 2.8574 2.9298 4.2434 4.2434 4.2799 4.2892
4.2892 4.3929 5.8655 5.8655 5.8655 5.8655 5.8655 5.8655
5.8656 5.8656 5.8656 5.8656 5.8656 5.8656 5.8669 5.8691
7.8777 7.8835 7.8835 7.8856 7.8859 7.8859 7.8862 7.8891
7.8891 7.9221 9.3089 9.3574 9.4468 9.4468 9.4683 9.4683
9.4746 9.5116 22.0177 22.4152
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H 0.000000 1.000000
2 H 0.000000 1.000000
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -2.7464 XY -0.0000 YY -2.7464
XZ 0.0000 YZ 0.0000 ZZ -2.8604
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY 0.0000 XYY -0.0000
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -3.5620 XXXY -0.0000 XXYY -1.1873
XYYY -0.0000 YYYY -3.5620 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -7.2295 XYZZ -0.0000 YYZZ -7.2295
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -40.1346
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:552021FriJan2216:34:552021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.95\\\@
H2 outputs
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rename output
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Total job time: 2.88s(wall), 2.44s(cpu)
Fri Jan 22 16:34:55 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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