sfBSE/output/H2/SF-TDDFT/b3lyp/h2_2.05.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.05.inp
qchem h2_2.05.inp_46003.0 /mnt/beegfs/tmpdir/qchem46003/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.05.inp_46003.0 /mnt/beegfs/tmpdir/qchem46003/
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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 16:15:50 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem46003//
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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 2.05
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
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
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.0250000000
2 H 0.0000000000 0.0000000000 1.0250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.25813522 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) 2.050000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.54E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000023 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 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 0.1768153683 7.95e-04
2 -0.9703927934 2.69e-03
3 -0.9698638387 2.72e-03
4 -0.9923764893 7.48e-04
5 -0.9950361514 3.81e-05
6 -0.9950439297 3.75e-07
7 -0.9950439306 1.02e-07
8 -0.9950439306 6.08e-09
9 -0.9950439306 3.67e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.33s wall 1.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9950439306
Total energy in the final basis set = -0.9950439306
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 0.021624 0.001786
2 0 20 0.000330 0.000057
3 20 0 0.000003 0.000000 Roots Converged
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---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 5.8339
Total energy for state 1: -0.78065262 au
<S**2> : 0.1028
S( 2) --> S( 1) amplitude = 0.9875 alpha
Excited state 2: excitation energy (eV) = 7.6495
Total energy for state 2: -0.71392927 au
<S**2> : 1.8774
S( 1) --> S( 1) amplitude = 0.7636 alpha
S( 2) --> S( 2) amplitude = -0.6341 alpha
Excited state 3: excitation energy (eV) = 9.0464
Total energy for state 3: -0.66259353 au
<S**2> : 0.1915
S( 1) --> S( 1) amplitude = 0.6394 alpha
S( 2) --> S( 2) amplitude = 0.7678 alpha
Excited state 4: excitation energy (eV) = 10.9368
Total energy for state 4: -0.59312542 au
<S**2> : 0.1872
S( 1) --> S( 2) amplitude = 0.9840 alpha
Excited state 5: excitation energy (eV) = 14.7497
Total energy for state 5: -0.45300400 au
<S**2> : 0.9125
S( 1) --> V( 2) amplitude = 0.1527 alpha
S( 2) --> V( 1) amplitude = 0.9823 alpha
Excited state 6: excitation energy (eV) = 15.7141
Total energy for state 6: -0.41755981 au
<S**2> : 1.0462
S( 1) --> V( 1) amplitude = 0.3657 alpha
S( 2) --> V( 2) amplitude = 0.9223 alpha
Excited state 7: excitation energy (eV) = 17.3679
Total energy for state 7: -0.35678508 au
<S**2> : 0.8972
S( 1) --> V( 1) amplitude = 0.9272 alpha
S( 2) --> V( 2) amplitude = -0.3709 alpha
Excited state 8: excitation energy (eV) = 18.3791
Total energy for state 8: -0.31962521 au
<S**2> : 0.8320
S( 1) --> V( 2) amplitude = 0.9800 alpha
S( 2) --> V( 1) amplitude = -0.1611 alpha
Excited state 9: excitation energy (eV) = 18.7933
Total energy for state 9: -0.30440433 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9959 alpha
Excited state 10: excitation energy (eV) = 18.7933
Total energy for state 10: -0.30440433 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9959 alpha
Excited state 11: excitation energy (eV) = 20.4336
Total energy for state 11: -0.24412468 au
<S**2> : 0.9878
S( 2) --> V( 5) amplitude = 0.9949 alpha
Excited state 12: excitation energy (eV) = 20.9515
Total energy for state 12: -0.22509110 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9501 alpha
S( 2) --> V( 7) amplitude = -0.3117 alpha
Excited state 13: excitation energy (eV) = 20.9515
Total energy for state 13: -0.22509110 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9501 alpha
S( 2) --> V( 6) amplitude = 0.3117 alpha
Excited state 14: excitation energy (eV) = 22.7294
Total energy for state 14: -0.15975444 au
<S**2> : 0.9929
S( 1) --> V( 5) amplitude = 0.9957 alpha
Excited state 15: excitation energy (eV) = 22.8458
Total energy for state 15: -0.15547792 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.3118 alpha
S( 2) --> V( 7) amplitude = 0.9501 alpha
Excited state 16: excitation energy (eV) = 22.8458
Total energy for state 16: -0.15547792 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.3118 alpha
S( 2) --> V( 6) amplitude = 0.9501 alpha
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Excited state 17: excitation energy (eV) = 25.0578
Total energy for state 17: -0.07418836 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9958 alpha
Excited state 18: excitation energy (eV) = 25.0578
Total energy for state 18: -0.07418835 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9958 alpha
Excited state 19: excitation energy (eV) = 29.3037
Total energy for state 19: 0.08184897 au
<S**2> : 1.0002
S( 2) --> V( 8) amplitude = 0.9963 alpha
Excited state 20: excitation energy (eV) = 31.6537
Total energy for state 20: 0.16820816 au
<S**2> : 0.9997
S( 1) --> V( 8) amplitude = 0.9979 alpha
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---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
System time 0.00s
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Wall time 1.03s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3639 -0.2773
-- Virtual --
0.1621 0.1801 0.2925 0.2925 0.3243 0.4233 0.4233 0.6615
0.9436 1.0110 1.4679 1.5986 1.5986 1.6463 1.6463 1.7168
1.7168 1.7611 1.8201 1.8202 1.8682 1.8682 1.8943 2.0702
2.0702 2.6162 2.7769 2.8211 4.0317 4.1268 4.1268 4.2156
4.2156 4.4958 5.7031 5.7031 5.7145 5.7361 5.7363 5.7437
5.7437 5.7445 5.7445 5.7505 5.7507 5.7980 5.7980 5.9507
7.6491 7.6491 7.7109 7.7221 7.7223 7.7561 7.7563 7.8998
7.8998 8.3953 9.1135 9.1813 9.2837 9.2837 9.3357 9.3395
9.3395 9.5483 21.8527 22.6684
--------------------------------------------------------------
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 -2.7238 XY 0.0000 YY -2.7238
XZ -0.0000 YZ -0.0000 ZZ -3.3258
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 -3.5354 XXXY 0.0000 XXYY -1.1785
XYYY 0.0000 YYYY -3.5354 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -4.3901 XYZZ 0.0000 YYZZ -4.3901
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -23.6123
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:522021FriJan2216:15:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.05\\\@
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Total job time: 2.68s(wall), 2.27s(cpu)
Fri Jan 22 16:15:52 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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