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H2 outputs
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Running Job 1 of 1 h2_3.80.inp
qchem h2_3.80.inp_21817.0 /mnt/beegfs/tmpdir/qchem21817/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.80.inp_21817.0 /mnt/beegfs/tmpdir/qchem21817/
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 16:35:45 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem21817//
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 3.80
$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
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.9000000000
2 H 0.0000000000 0.0000000000 1.9000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.13925716 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) 3.800000
A cutoff of 1.0D-12 yielded 182 shell pairs
There are 2173 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 0.0738886069 6.92e-04
2 -0.9742647074 7.91e-03
3 -0.9753429965 7.69e-03
4 -0.9957723765 1.50e-03
5 -0.9972697581 5.54e-05
6 -0.9972704660 2.58e-05
7 -0.9972709447 1.68e-06
8 -0.9972709463 1.92e-08
9 -0.9972709463 2.72e-09
10 -0.9972709463 2.50e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.17s wall 2.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9972709463
Total energy in the final basis set = -0.9972709463
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 0.043191 0.004320
2 0 20 0.001365 0.000140
3 12 8 0.000023 0.000003
4 20 0 0.000003 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) = 4.8754
Total energy for state 1: -0.81810170 au
<S**2> : 0.0371
S( 1) --> S( 2) amplitude = 0.6321 alpha
S( 1) --> V( 2) amplitude = 0.1717 alpha
S( 2) --> S( 1) amplitude = 0.7246 alpha
S( 2) --> V( 1) amplitude = -0.2069 alpha
Excited state 2: excitation energy (eV) = 4.8926
Total energy for state 2: -0.81747140 au
<S**2> : 1.9626
S( 1) --> S( 1) amplitude = 0.6971 alpha
S( 1) --> V( 1) amplitude = -0.2028 alpha
S( 2) --> S( 2) amplitude = 0.6623 alpha
S( 2) --> V( 2) amplitude = 0.1765 alpha
Excited state 3: excitation energy (eV) = 9.7783
Total energy for state 3: -0.63792518 au
<S**2> : 0.2162
S( 1) --> S( 1) amplitude = -0.7015 alpha
S( 2) --> S( 2) amplitude = 0.7080 alpha
Excited state 4: excitation energy (eV) = 9.8019
Total energy for state 4: -0.63705807 au
<S**2> : 0.2118
S( 1) --> S( 2) amplitude = 0.7328 alpha
S( 2) --> S( 1) amplitude = -0.6736 alpha
Excited state 5: excitation energy (eV) = 14.4488
Total energy for state 5: -0.46628836 au
<S**2> : 0.9464
S( 1) --> S( 2) amplitude = 0.2502 alpha
S( 1) --> V( 2) amplitude = -0.5637 alpha
S( 2) --> V( 1) amplitude = 0.7652 alpha
Excited state 6: excitation energy (eV) = 14.4846
Total energy for state 6: -0.46497251 au
<S**2> : 1.0150
S( 1) --> V( 1) amplitude = 0.7333 alpha
S( 2) --> S( 2) amplitude = 0.2434 alpha
S( 2) --> V( 2) amplitude = -0.6066 alpha
Excited state 7: excitation energy (eV) = 17.7137
Total energy for state 7: -0.34630517 au
<S**2> : 0.8528
S( 1) --> V( 1) amplitude = 0.5961 alpha
S( 1) --> V( 3) amplitude = -0.3022 alpha
S( 2) --> V( 2) amplitude = 0.7077 alpha
S( 2) --> V( 8) amplitude = 0.2277 alpha
Excited state 8: excitation energy (eV) = 17.7388
Total energy for state 8: -0.34538105 au
<S**2> : 0.8605
S( 1) --> V( 2) amplitude = 0.7313 alpha
S( 1) --> V( 8) amplitude = 0.2250 alpha
S( 2) --> V( 1) amplitude = 0.5527 alpha
S( 2) --> V( 3) amplitude = -0.3290 alpha
Excited state 9: excitation energy (eV) = 19.2742
Total energy for state 9: -0.28895538 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6784 alpha
S( 2) --> V( 4) amplitude = 0.7335 alpha
Excited state 10: excitation energy (eV) = 19.2742
Total energy for state 10: -0.28895538 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6784 alpha
S( 2) --> V( 5) amplitude = 0.7335 alpha
Excited state 11: excitation energy (eV) = 19.2800
Total energy for state 11: -0.28874389 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6998 alpha
S( 2) --> V( 6) amplitude = 0.7131 alpha
Excited state 12: excitation energy (eV) = 19.2800
Total energy for state 12: -0.28874389 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6998 alpha
S( 2) --> V( 7) amplitude = 0.7131 alpha
Excited state 13: excitation energy (eV) = 19.9922
Total energy for state 13: -0.26257260 au
<S**2> : 0.9630
S( 1) --> V( 2) amplitude = 0.3295 alpha
S( 1) --> V( 8) amplitude = -0.4864 alpha
S( 2) --> V( 1) amplitude = 0.2254 alpha
S( 2) --> V( 3) amplitude = 0.7758 alpha
Excited state 14: excitation energy (eV) = 20.0415
Total energy for state 14: -0.26075962 au
<S**2> : 0.9654
S( 1) --> V( 1) amplitude = 0.2290 alpha
S( 1) --> V( 3) amplitude = 0.7598 alpha
S( 2) --> V( 2) amplitude = 0.3022 alpha
S( 2) --> V( 8) amplitude = -0.5260 alpha
Excited state 15: excitation energy (eV) = 23.4044
Total energy for state 15: -0.13717595 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7138 alpha
S( 2) --> V( 6) amplitude = -0.7004 alpha
Excited state 16: excitation energy (eV) = 23.4044
Total energy for state 16: -0.13717595 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7138 alpha
S( 2) --> V( 7) amplitude = 0.7004 alpha
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Excited state 17: excitation energy (eV) = 23.4105
Total energy for state 17: -0.13695164 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7341 alpha
S( 2) --> V( 4) amplitude = -0.6790 alpha
Excited state 18: excitation energy (eV) = 23.4105
Total energy for state 18: -0.13695164 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7341 alpha
S( 2) --> V( 5) amplitude = 0.6790 alpha
Excited state 19: excitation energy (eV) = 23.6271
Total energy for state 19: -0.12898990 au
<S**2> : 0.9986
S( 1) --> V( 3) amplitude = 0.5699 alpha
S( 2) --> V( 8) amplitude = 0.8160 alpha
Excited state 20: excitation energy (eV) = 23.6972
Total energy for state 20: -0.12641536 au
<S**2> : 0.9976
S( 1) --> V( 8) amplitude = 0.8407 alpha
S( 2) --> V( 3) amplitude = 0.5328 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.72s
H2 outputs
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System time 0.00s
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Wall time 1.40s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3880 -0.3812
-- Virtual --
0.1753 0.2186 0.3876 0.4007 0.4007 0.4049 0.4049 0.4416
1.0265 1.0302 1.6700 1.6992 1.6992 1.7065 1.7065 1.7594
1.9332 1.9332 1.9332 1.9332 1.9334 1.9334 1.9334 1.9334
1.9340 1.9362 2.8873 2.8901 4.2294 4.2605 4.2605 4.2682
4.2682 4.3233 5.8644 5.8645 5.8651 5.8651 5.8651 5.8651
5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651
7.8853 7.8853 7.8855 7.8855 7.8855 7.8855 7.8855 7.8855
7.8859 7.8866 9.3272 9.3292 9.4388 9.4542 9.4542 9.4580
9.4580 9.4871 22.1491 22.2216
--------------------------------------------------------------
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 -2.7594 XY 0.0000 YY -2.7594
XZ 0.0000 YZ 0.0000 ZZ -2.7728
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 -3.5972 XXXY 0.0000 XXYY -1.1991
XYYY 0.0000 YYYY -3.5972 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -11.1676 XYZZ 0.0000 YYZZ -11.1676
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -63.4821
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:482021FriJan2216:35:482021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.8\\\@
H2 outputs
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rename output
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Total job time: 3.02s(wall), 2.01s(cpu)
Fri Jan 22 16:35:48 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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