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H2 outputs
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Running Job 1 of 1 h2_3.20.inp
qchem h2_3.20.inp_16266.0 /mnt/beegfs/tmpdir/qchem16266/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.20.inp_16266.0 /mnt/beegfs/tmpdir/qchem16266/
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 16:35:07 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem16266//
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 3.20
$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 -1.6000000000
2 H 0.0000000000 0.0000000000 1.6000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.16536788 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) 3.200000
A cutoff of 1.0D-12 yielded 197 shell pairs
There are 2473 function pairs
Smallest overlap matrix eigenvalue = 1.78E-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 0.0977369375 7.17e-04
2 -0.9723811373 8.00e-03
3 -0.9735286225 7.78e-03
4 -0.9947420284 1.75e-03
5 -0.9968488441 2.97e-05
6 -0.9968487596 2.93e-05
7 -0.9968494375 1.72e-06
8 -0.9968494393 3.58e-08
9 -0.9968494393 3.07e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.20s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9968494393
Total energy in the final basis set = -0.9968494393
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 0.045536 0.004381
2 0 20 0.001464 0.000140
3 8 12 0.000027 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) = 4.8217
Total energy for state 1: -0.81965604 au
<S**2> : 0.0380
S( 1) --> S( 2) amplitude = -0.5735 alpha
S( 1) --> V( 2) amplitude = -0.1705 alpha
S( 2) --> S( 1) amplitude = 0.7751 alpha
S( 2) --> V( 1) amplitude = -0.1973 alpha
Excited state 2: excitation energy (eV) = 4.9028
Total energy for state 2: -0.81667594 au
<S**2> : 1.9618
S( 1) --> S( 1) amplitude = 0.7105 alpha
S( 1) --> V( 1) amplitude = -0.1908 alpha
S( 2) --> S( 2) amplitude = -0.6501 alpha
S( 2) --> V( 2) amplitude = -0.1834 alpha
Excited state 3: excitation energy (eV) = 9.5081
Total energy for state 3: -0.64743241 au
<S**2> : 0.2042
S( 1) --> S( 1) amplitude = 0.6872 alpha
S( 2) --> S( 2) amplitude = 0.7204 alpha
Excited state 4: excitation energy (eV) = 9.6104
Total energy for state 4: -0.64367320 au
<S**2> : 0.1977
S( 1) --> S( 2) amplitude = 0.7773 alpha
S( 2) --> S( 1) amplitude = 0.6156 alpha
Excited state 5: excitation energy (eV) = 14.6247
Total energy for state 5: -0.45940192 au
<S**2> : 0.9560
S( 1) --> S( 2) amplitude = -0.2530 alpha
S( 1) --> V( 2) amplitude = 0.5893 alpha
S( 2) --> V( 1) amplitude = 0.7474 alpha
Excited state 6: excitation energy (eV) = 14.6437
Total energy for state 6: -0.45870154 au
<S**2> : 1.0273
S( 1) --> V( 1) amplitude = 0.6529 alpha
S( 2) --> S( 2) amplitude = -0.2353 alpha
S( 2) --> V( 2) amplitude = 0.6965 alpha
Excited state 7: excitation energy (eV) = 17.6018
Total energy for state 7: -0.34999604 au
<S**2> : 0.8634
S( 1) --> V( 2) amplitude = 0.6562 alpha
S( 1) --> V( 8) amplitude = 0.1836 alpha
S( 2) --> V( 1) amplitude = -0.5474 alpha
S( 2) --> V( 3) amplitude = -0.4848 alpha
Excited state 8: excitation energy (eV) = 17.6667
Total energy for state 8: -0.34760946 au
<S**2> : 0.8414
S( 1) --> V( 1) amplitude = 0.6743 alpha
S( 1) --> V( 3) amplitude = 0.3746 alpha
S( 2) --> V( 2) amplitude = -0.6105 alpha
S( 2) --> V( 8) amplitude = -0.1763 alpha
Excited state 9: excitation energy (eV) = 19.0874
Total energy for state 9: -0.29540197 au
<S**2> : 0.9649
S( 1) --> V( 2) amplitude = 0.4263 alpha
S( 1) --> V( 8) amplitude = -0.2070 alpha
S( 2) --> V( 1) amplitude = -0.2943 alpha
S( 2) --> V( 3) amplitude = 0.8278 alpha
Excited state 10: excitation energy (eV) = 19.1948
Total energy for state 10: -0.29145396 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5968 alpha
S( 2) --> V( 4) amplitude = 0.8013 alpha
Excited state 11: excitation energy (eV) = 19.1948
Total energy for state 11: -0.29145396 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5968 alpha
S( 2) --> V( 5) amplitude = 0.8013 alpha
Excited state 12: excitation energy (eV) = 19.2734
Total energy for state 12: -0.28856378 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7229 alpha
S( 2) --> V( 6) amplitude = 0.6897 alpha
Excited state 13: excitation energy (eV) = 19.2734
Total energy for state 13: -0.28856378 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7229 alpha
S( 2) --> V( 7) amplitude = 0.6897 alpha
Excited state 14: excitation energy (eV) = 19.3473
Total energy for state 14: -0.28584796 au
<S**2> : 0.9786
S( 1) --> V( 1) amplitude = -0.2666 alpha
S( 1) --> V( 3) amplitude = 0.8687 alpha
S( 2) --> V( 2) amplitude = 0.3178 alpha
S( 2) --> V( 8) amplitude = -0.2638 alpha
Excited state 15: excitation energy (eV) = 23.0776
Total energy for state 15: -0.14876493 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6904 alpha
S( 2) --> V( 6) amplitude = 0.7234 alpha
Excited state 16: excitation energy (eV) = 23.0776
Total energy for state 16: -0.14876493 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6904 alpha
S( 2) --> V( 7) amplitude = 0.7234 alpha
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Excited state 17: excitation energy (eV) = 23.1609
Total energy for state 17: -0.14570047 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8018 alpha
S( 2) --> V( 4) amplitude = -0.5976 alpha
Excited state 18: excitation energy (eV) = 23.1609
Total energy for state 18: -0.14570047 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8018 alpha
S( 2) --> V( 5) amplitude = -0.5976 alpha
Excited state 19: excitation energy (eV) = 24.6357
Total energy for state 19: -0.09150533 au
<S**2> : 0.9971
S( 1) --> V( 3) amplitude = 0.3120 alpha
S( 2) --> V( 8) amplitude = 0.9468 alpha
Excited state 20: excitation energy (eV) = 25.0236
Total energy for state 20: -0.07724768 au
<S**2> : 0.9966
S( 1) --> V( 8) amplitude = 0.9593 alpha
S( 2) --> V( 3) amplitude = 0.2713 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.87s
H2 outputs
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System time 0.00s
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Wall time 1.11s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3930 -0.3760
-- Virtual --
0.1878 0.2150 0.3443 0.3918 0.3918 0.4141 0.4141 0.5156
1.0154 1.0395 1.6294 1.6857 1.6857 1.7211 1.7211 1.8153
1.9327 1.9327 1.9330 1.9331 1.9334 1.9335 1.9349 1.9349
1.9358 1.9940 2.8585 2.9192 4.2183 4.2480 4.2480 4.2823
4.2823 4.4077 5.8648 5.8653 5.8653 5.8653 5.8653 5.8653
5.8654 5.8654 5.8654 5.8654 5.8655 5.8655 5.8655 5.8655
7.8841 7.8852 7.8852 7.8855 7.8856 7.8858 7.8859 7.8864
7.8864 7.8970 9.3092 9.3501 9.4384 9.4483 9.4483 9.4651
9.4651 9.5232 21.9559 22.4367
--------------------------------------------------------------
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 -2.7525 XY -0.0000 YY -2.7525
XZ 0.0000 YZ 0.0000 ZZ -2.8184
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 -3.5780 XXXY -0.0000 XXYY -1.1927
XYYY -0.0000 YYYY -3.5780 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -8.2776 XYZZ -0.0000 YYZZ -8.2776
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -46.3089
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:102021FriJan2216:35:102021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.2\\\@
H2 outputs
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rename output
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Total job time: 2.62s(wall), 2.18s(cpu)
Fri Jan 22 16:35:10 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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