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H2 outputs
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Running Job 1 of 1 h2_1.10.inp
qchem h2_1.10.inp_37387.0 /mnt/beegfs/tmpdir/qchem37387/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.10.inp_37387.0 /mnt/beegfs/tmpdir/qchem37387/
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 16:32:35 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem37387//
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 1.10
$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 -0.5500000000
2 H 0.0000000000 0.0000000000 0.5500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.48107019 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) 1.100000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 2.84E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.3860719550 9.80e-04
2 -0.7132055577 2.38e-02
3 -0.7225198453 2.31e-02
4 -0.7443345002 2.14e-02
5 -0.8397179304 1.15e-02
6 -0.8800294167 5.29e-03
7 -0.8996816308 1.03e-03
8 -0.9013945814 5.56e-05
9 -0.9014031082 8.92e-07
10 -0.9014031154 1.33e-07
11 -0.9014031155 3.46e-08
12 -0.9014031155 5.64e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.73s wall 2.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9014031155
Total energy in the final basis set = -0.9014031155
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 0.060470 0.004653
2 0 20 0.002181 0.000191
3 7 13 0.000046 0.000007
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) = -1.3457
Total energy for state 1: -0.95085733 au
<S**2> : 0.0405
S( 2) --> S( 1) amplitude = 0.9848 alpha
Excited state 2: excitation energy (eV) = 4.9265
Total energy for state 2: -0.72035631 au
<S**2> : 1.7824
S( 1) --> S( 1) amplitude = -0.4591 alpha
S( 2) --> S( 2) amplitude = 0.8499 alpha
S( 2) --> V( 4) amplitude = 0.2358 alpha
Excited state 3: excitation energy (eV) = 7.7987
Total energy for state 3: -0.61480457 au
<S**2> : 0.3875
S( 1) --> S( 1) amplitude = 0.8363 alpha
S( 1) --> V( 1) amplitude = -0.1854 alpha
S( 2) --> S( 2) amplitude = 0.5021 alpha
Excited state 4: excitation energy (eV) = 9.0070
Total energy for state 4: -0.57040136 au
<S**2> : 0.9666
S( 2) --> V( 1) amplitude = 0.9852 alpha
Excited state 5: excitation energy (eV) = 13.2477
Total energy for state 5: -0.41456044 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9980 alpha
Excited state 6: excitation energy (eV) = 13.2477
Total energy for state 6: -0.41456044 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9980 alpha
Excited state 7: excitation energy (eV) = 13.4233
Total energy for state 7: -0.40810737 au
<S**2> : 0.8557
S( 1) --> S( 1) amplitude = 0.2297 alpha
S( 2) --> S( 2) amplitude = -0.1542 alpha
S( 2) --> V( 4) amplitude = 0.9540 alpha
Excited state 8: excitation energy (eV) = 15.3472
Total energy for state 8: -0.33740214 au
<S**2> : 0.1412
S( 1) --> S( 2) amplitude = 0.9533 alpha
S( 1) --> V( 4) amplitude = 0.2323 alpha
S( 2) --> V( 5) amplitude = -0.1715 alpha
Excited state 9: excitation energy (eV) = 18.6558
Total energy for state 9: -0.21581539 au
<S**2> : 0.9879
S( 1) --> S( 1) amplitude = 0.1886 alpha
S( 1) --> V( 1) amplitude = 0.9684 alpha
Excited state 10: excitation energy (eV) = 20.1999
Total energy for state 10: -0.15907166 au
<S**2> : 0.9861
S( 1) --> S( 2) amplitude = 0.1985 alpha
S( 2) --> V( 5) amplitude = 0.9735 alpha
Excited state 11: excitation energy (eV) = 20.3088
Total energy for state 11: -0.15506862 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.3908 alpha
S( 2) --> V( 7) amplitude = 0.9197 alpha
Excited state 12: excitation energy (eV) = 20.3088
Total energy for state 12: -0.15506862 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.3908 alpha
S( 2) --> V( 6) amplitude = 0.9197 alpha
Excited state 13: excitation energy (eV) = 22.9163
Total energy for state 13: -0.05924382 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9193 alpha
S( 2) --> V( 7) amplitude = 0.3915 alpha
Excited state 14: excitation energy (eV) = 22.9163
Total energy for state 14: -0.05924382 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9193 alpha
S( 2) --> V( 6) amplitude = -0.3915 alpha
Excited state 15: excitation energy (eV) = 22.9422
Total energy for state 15: -0.05829309 au
<S**2> : 0.8796
S( 1) --> S( 2) amplitude = -0.2177 alpha
S( 1) --> V( 4) amplitude = 0.9566 alpha
Excited state 16: excitation energy (eV) = 28.7461
Total energy for state 16: 0.15499726 au
<S**2> : 0.9949
S( 1) --> V( 5) amplitude = -0.5828 alpha
S( 2) --> V( 8) amplitude = 0.8081 alpha
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Excited state 17: excitation energy (eV) = 30.4777
Total energy for state 17: 0.21863266 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9975 alpha
Excited state 18: excitation energy (eV) = 30.4777
Total energy for state 18: 0.21863266 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9975 alpha
Excited state 19: excitation energy (eV) = 30.6684
Total energy for state 19: 0.22564098 au
<S**2> : 0.9991
S( 1) --> V( 5) amplitude = 0.8081 alpha
S( 2) --> V( 8) amplitude = 0.5837 alpha
Excited state 20: excitation energy (eV) = 31.2613
Total energy for state 20: 0.24742967 au
<S**2> : 0.9931
S( 2) --> V( 9) amplitude = 0.9931 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.07s
H2 outputs
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System time 0.00s
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Wall time 1.67s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5833 -0.2155
-- Virtual --
0.1464 0.2405 0.3057 0.3057 0.5380 0.5765 0.5765 0.8915
0.9535 1.0861 1.5091 1.5091 1.6442 1.7151 1.7151 1.8723
1.8723 2.0147 2.0147 2.1874 2.1874 2.2558 2.7241 2.8810
2.8810 2.9415 2.9565 4.0930 4.1624 4.1624 4.1756 4.3796
4.3796 5.3654 5.3654 5.3789 5.6240 5.6240 5.8599 5.8599
6.0343 6.0343 6.9212 6.9212 6.9424 7.7850 7.7852 7.9699
7.9701 8.0295 8.0295 8.1289 8.1289 8.3655 8.7202 8.7451
8.7451 9.1792 9.3730 9.3826 9.3826 9.5788 9.6299 9.6299
10.2474 12.0495 22.2548 25.4718
--------------------------------------------------------------
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 -2.6487 XY 0.0000 YY -2.6487
XZ -0.0000 YZ 0.0000 ZZ -5.0218
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 -3.4819 XXXY 0.0000 XXYY -1.1606
XYYY 0.0000 YYYY -3.4819 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -3.3393 XYZZ 0.0000 YYZZ -3.3393
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.4954
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:382021FriJan2216:32:382021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.1\\\@
H2 outputs
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rename output
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Total job time: 3.86s(wall), 2.92s(cpu)
Fri Jan 22 16:32:38 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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