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H2 outputs
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Running Job 1 of 1 h2_3.75.inp
qchem h2_3.75.inp_21373.0 /mnt/beegfs/tmpdir/qchem21373/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.75.inp_21373.0 /mnt/beegfs/tmpdir/qchem21373/
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 16:35:42 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem21373//
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 3.75
$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 -1.8750000000
2 H 0.0000000000 0.0000000000 1.8750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.14111392 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) 3.750000
A cutoff of 1.0D-12 yielded 184 shell pairs
There are 2185 function pairs
Smallest overlap matrix eigenvalue = 1.79E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000008 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 0.0755844555 6.93e-04
2 -0.9741764619 7.91e-03
3 -0.9752586382 7.69e-03
4 -0.9957339469 1.51e-03
5 -0.9972517978 5.32e-05
6 -0.9972524193 2.60e-05
7 -0.9972529073 1.70e-06
8 -0.9972529089 2.12e-08
9 -0.9972529089 2.58e-09
10 -0.9972529089 2.52e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.19s wall 2.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9972529089
Total energy in the final basis set = -0.9972529089
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 0.043368 0.004324
2 0 20 0.001371 0.000140
3 10 10 0.000023 0.000003
4 20 0 0.000002 0.000001 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) = 4.8734
Total energy for state 1: -0.81815880 au
<S**2> : 0.0371
S( 1) --> S( 2) amplitude = 0.6287 alpha
S( 1) --> V( 2) amplitude = -0.1716 alpha
S( 2) --> S( 1) amplitude = 0.7278 alpha
S( 2) --> V( 1) amplitude = 0.2062 alpha
Excited state 2: excitation energy (eV) = 4.8930
Total energy for state 2: -0.81744022 au
<S**2> : 1.9625
S( 1) --> S( 1) amplitude = 0.6981 alpha
S( 1) --> V( 1) amplitude = 0.2019 alpha
S( 2) --> S( 2) amplitude = 0.6614 alpha
S( 2) --> V( 2) amplitude = -0.1768 alpha
Excited state 3: excitation energy (eV) = 9.7565
Total energy for state 3: -0.63870760 au
<S**2> : 0.2157
S( 1) --> S( 1) amplitude = -0.7006 alpha
S( 2) --> S( 2) amplitude = 0.7088 alpha
Excited state 4: excitation energy (eV) = 9.7832
Total energy for state 4: -0.63772535 au
<S**2> : 0.2112
S( 1) --> S( 2) amplitude = 0.7354 alpha
S( 2) --> S( 1) amplitude = -0.6703 alpha
Excited state 5: excitation energy (eV) = 14.4618
Total energy for state 5: -0.46579245 au
<S**2> : 0.9469
S( 1) --> S( 2) amplitude = -0.2509 alpha
S( 1) --> V( 2) amplitude = -0.5658 alpha
S( 2) --> V( 1) amplitude = 0.7636 alpha
Excited state 6: excitation energy (eV) = 14.4983
Total energy for state 6: -0.46445119 au
<S**2> : 1.0159
S( 1) --> V( 1) amplitude = 0.7285 alpha
S( 2) --> S( 2) amplitude = -0.2434 alpha
S( 2) --> V( 2) amplitude = -0.6124 alpha
Excited state 7: excitation energy (eV) = 17.6852
Total energy for state 7: -0.34733337 au
<S**2> : 0.8519
S( 1) --> V( 1) amplitude = 0.6026 alpha
S( 1) --> V( 3) amplitude = 0.3041 alpha
S( 2) --> V( 2) amplitude = 0.7026 alpha
S( 2) --> V( 8) amplitude = -0.2239 alpha
Excited state 8: excitation energy (eV) = 17.7091
Total energy for state 8: -0.34645707 au
<S**2> : 0.8603
S( 1) --> V( 2) amplitude = 0.7286 alpha
S( 1) --> V( 8) amplitude = -0.2211 alpha
S( 2) --> V( 1) amplitude = 0.5552 alpha
S( 2) --> V( 3) amplitude = 0.3334 alpha
Excited state 9: excitation energy (eV) = 19.2725
Total energy for state 9: -0.28900157 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6750 alpha
S( 2) --> V( 4) amplitude = 0.7366 alpha
Excited state 10: excitation energy (eV) = 19.2725
Total energy for state 10: -0.28900157 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6750 alpha
S( 2) --> V( 5) amplitude = 0.7366 alpha
Excited state 11: excitation energy (eV) = 19.2798
Total energy for state 11: -0.28873299 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7003 alpha
S( 2) --> V( 6) amplitude = 0.7127 alpha
Excited state 12: excitation energy (eV) = 19.2798
Total energy for state 12: -0.28873299 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7003 alpha
S( 2) --> V( 7) amplitude = 0.7127 alpha
Excited state 13: excitation energy (eV) = 19.9834
Total energy for state 13: -0.26287676 au
<S**2> : 0.9636
S( 1) --> V( 2) amplitude = -0.3324 alpha
S( 1) --> V( 8) amplitude = -0.4641 alpha
S( 2) --> V( 1) amplitude = -0.2238 alpha
S( 2) --> V( 3) amplitude = 0.7886 alpha
Excited state 14: excitation energy (eV) = 20.0446
Total energy for state 14: -0.26062897 au
<S**2> : 0.9662
S( 1) --> V( 1) amplitude = -0.2272 alpha
S( 1) --> V( 3) amplitude = 0.7734 alpha
S( 2) --> V( 2) amplitude = -0.3027 alpha
S( 2) --> V( 8) amplitude = -0.5062 alpha
Excited state 15: excitation energy (eV) = 23.3807
Total energy for state 15: -0.13802962 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7133 alpha
S( 2) --> V( 6) amplitude = -0.7009 alpha
Excited state 16: excitation energy (eV) = 23.3807
Total energy for state 16: -0.13802962 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7133 alpha
S( 2) --> V( 7) amplitude = -0.7009 alpha
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Excited state 17: excitation energy (eV) = 23.3884
Total energy for state 17: -0.13774478 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7372 alpha
S( 2) --> V( 4) amplitude = -0.6756 alpha
Excited state 18: excitation energy (eV) = 23.3884
Total energy for state 18: -0.13774478 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7372 alpha
S( 2) --> V( 5) amplitude = -0.6756 alpha
Excited state 19: excitation energy (eV) = 23.6582
Total energy for state 19: -0.12782968 au
<S**2> : 0.9984
S( 1) --> V( 3) amplitude = 0.5499 alpha
S( 2) --> V( 8) amplitude = 0.8296 alpha
Excited state 20: excitation energy (eV) = 23.7432
Total energy for state 20: -0.12470590 au
<S**2> : 0.9974
S( 1) --> V( 8) amplitude = 0.8543 alpha
S( 2) --> V( 3) amplitude = 0.5106 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.74s
H2 outputs
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System time 0.00s
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Wall time 1.13s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3883 -0.3810
-- Virtual --
0.1760 0.2182 0.3852 0.4004 0.4004 0.4053 0.4053 0.4461
1.0263 1.0313 1.6656 1.6986 1.6986 1.7072 1.7072 1.7658
1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9335 1.9335
1.9342 1.9370 2.8867 2.8912 4.2250 4.2598 4.2598 4.2689
4.2689 4.3300 5.8645 5.8646 5.8651 5.8651 5.8651 5.8651
5.8651 5.8651 5.8651 5.8651 5.8652 5.8652 5.8652 5.8652
7.8853 7.8853 7.8855 7.8855 7.8855 7.8855 7.8855 7.8855
7.8859 7.8867 9.3274 9.3299 9.4364 9.4539 9.4539 9.4584
9.4584 9.4903 22.1423 22.2326
--------------------------------------------------------------
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 -2.7590 XY 0.0000 YY -2.7590
XZ 0.0000 YZ -0.0000 ZZ -2.7748
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 -3.5962 XXXY 0.0000 XXYY -1.1987
XYYY 0.0000 YYYY -3.5962 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -10.9071 XYZZ 0.0000 YYZZ -10.9071
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -61.9283
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:452021FriJan2216:35:452021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.75\\\@
H2 outputs
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rename output
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Total job time: 3.23s(wall), 2.03s(cpu)
Fri Jan 22 16:35:45 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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