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H2 outputs
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Running Job 1 of 1 h2_2.20.inp
qchem h2_2.20.inp_5243.0 /mnt/beegfs/tmpdir/qchem5243/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.20.inp_5243.0 /mnt/beegfs/tmpdir/qchem5243/
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 16:33:55 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem5243//
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 2.20
$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
H2 outputs
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.1000000000
2 H 0.0000000000 0.0000000000 1.1000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.24053510 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) 2.200000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.66E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000026 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 0.1663914380 7.90e-04
2 -0.9600005625 8.22e-03
3 -0.9613967180 7.97e-03
4 -0.9840420362 2.97e-03
5 -0.9907465212 6.48e-05
6 -0.9907543584 3.52e-05
7 -0.9907558634 2.37e-07
8 -0.9907558637 2.07e-07
9 -0.9907558638 9.38e-09
10 -0.9907558638 1.29e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.46s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9907558638
Total energy in the final basis set = -0.9907558638
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 0.053207 0.004216
2 0 20 0.001963 0.000269
3 8 12 0.000041 0.000005
4 20 0 0.000002 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) = 4.1052
Total energy for state 1: -0.83989271 au
<S**2> : 0.0420
S( 1) --> S( 2) amplitude = -0.3378 alpha
S( 2) --> S( 1) amplitude = 0.9111 alpha
S( 2) --> V( 1) amplitude = -0.1764 alpha
Excited state 2: excitation energy (eV) = 4.9951
Total energy for state 2: -0.80718788 au
<S**2> : 1.9637
S( 1) --> S( 1) amplitude = 0.7160 alpha
S( 1) --> V( 1) amplitude = -0.1671 alpha
S( 2) --> S( 2) amplitude = -0.6398 alpha
S( 2) --> V( 2) amplitude = -0.2148 alpha
Excited state 3: excitation energy (eV) = 8.9719
Total energy for state 3: -0.66104342 au
<S**2> : 0.1695
S( 1) --> S( 1) amplitude = 0.6693 alpha
S( 2) --> S( 2) amplitude = 0.7361 alpha
Excited state 4: excitation energy (eV) = 9.9780
Total energy for state 4: -0.62407140 au
<S**2> : 0.1663
S( 1) --> S( 2) amplitude = 0.8957 alpha
S( 1) --> V( 2) amplitude = 0.1658 alpha
S( 2) --> S( 1) amplitude = 0.3844 alpha
Excited state 5: excitation energy (eV) = 13.9998
Total energy for state 5: -0.47627277 au
<S**2> : 0.9567
S( 1) --> S( 2) amplitude = -0.2303 alpha
S( 1) --> V( 2) amplitude = 0.3401 alpha
S( 2) --> V( 1) amplitude = 0.8965 alpha
Excited state 6: excitation energy (eV) = 14.3952
Total energy for state 6: -0.46174376 au
<S**2> : 1.0133
S( 1) --> S( 1) amplitude = 0.1870 alpha
S( 1) --> V( 1) amplitude = 0.5214 alpha
S( 2) --> S( 2) amplitude = -0.2039 alpha
S( 2) --> V( 2) amplitude = 0.8019 alpha
Excited state 7: excitation energy (eV) = 17.3601
Total energy for state 7: -0.35278357 au
<S**2> : 0.8918
S( 1) --> V( 1) amplitude = 0.8307 alpha
S( 2) --> V( 2) amplitude = -0.5434 alpha
Excited state 8: excitation energy (eV) = 17.8333
Total energy for state 8: -0.33539257 au
<S**2> : 0.9020
S( 1) --> S( 2) amplitude = -0.1577 alpha
S( 1) --> V( 2) amplitude = 0.8786 alpha
S( 2) --> V( 1) amplitude = -0.3767 alpha
S( 2) --> V( 5) amplitude = -0.2408 alpha
Excited state 9: excitation energy (eV) = 17.8510
Total energy for state 9: -0.33474237 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.2525 alpha
S( 2) --> V( 4) amplitude = 0.9670 alpha
Excited state 10: excitation energy (eV) = 17.8510
Total energy for state 10: -0.33474237 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.2525 alpha
S( 2) --> V( 3) amplitude = 0.9670 alpha
Excited state 11: excitation energy (eV) = 18.9072
Total energy for state 11: -0.29592864 au
<S**2> : 0.9500
S( 1) --> V( 2) amplitude = 0.2343 alpha
S( 2) --> V( 5) amplitude = 0.9552 alpha
Excited state 12: excitation energy (eV) = 19.2189
Total energy for state 12: -0.28447448 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8412 alpha
S( 2) --> V( 7) amplitude = 0.5393 alpha
Excited state 13: excitation energy (eV) = 19.2189
Total energy for state 13: -0.28447448 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8412 alpha
S( 2) --> V( 6) amplitude = -0.5393 alpha
Excited state 14: excitation energy (eV) = 20.7172
Total energy for state 14: -0.22941192 au
<S**2> : 0.9725
S( 1) --> V( 5) amplitude = 0.9724 alpha
S( 2) --> V( 8) amplitude = -0.1912 alpha
Excited state 15: excitation energy (eV) = 22.5098
Total energy for state 15: -0.16353531 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.5401 alpha
S( 2) --> V( 7) amplitude = 0.8413 alpha
Excited state 16: excitation energy (eV) = 22.5098
Total energy for state 16: -0.16353531 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.5401 alpha
S( 2) --> V( 6) amplitude = 0.8413 alpha
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Excited state 17: excitation energy (eV) = 23.9748
Total energy for state 17: -0.10969684 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9668 alpha
S( 2) --> V( 4) amplitude = -0.2534 alpha
Excited state 18: excitation energy (eV) = 23.9748
Total energy for state 18: -0.10969684 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9668 alpha
S( 2) --> V( 3) amplitude = 0.2534 alpha
Excited state 19: excitation energy (eV) = 27.9195
Total energy for state 19: 0.03526561 au
<S**2> : 0.9999
S( 1) --> V( 5) amplitude = 0.1884 alpha
S( 2) --> V( 8) amplitude = 0.9781 alpha
Excited state 20: excitation energy (eV) = 29.8938
Total energy for state 20: 0.10781979 au
<S**2> : 0.9998
S( 1) --> V( 8) amplitude = 0.9863 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.05s
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 --
-0.4217 -0.3465
-- Virtual --
0.1983 0.2126 0.3503 0.3503 0.3593 0.4652 0.4652 0.6908
0.9966 1.0750 1.6718 1.6718 1.6735 1.7226 1.7226 1.7933
1.8523 1.8523 1.9003 1.9193 1.9194 1.9460 1.9461 2.0886
2.0886 2.5621 2.9129 2.9229 4.1639 4.2471 4.2471 4.3060
4.3060 4.5619 5.8423 5.8531 5.8531 5.8630 5.8631 5.8654
5.8654 5.8656 5.8656 5.8670 5.8671 5.8862 5.8862 5.9570
7.7995 7.8208 7.8208 7.8776 7.8777 7.8961 7.8962 7.9878
7.9878 8.3692 9.3240 9.3569 9.4079 9.4437 9.4437 9.4832
9.4832 9.6693 21.9775 22.7206
--------------------------------------------------------------
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 -2.6951 XY 0.0000 YY -2.6951
XZ -0.0000 YZ -0.0000 ZZ -3.1519
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 -3.4296 XXXY 0.0000 XXYY -1.1432
XYYY 0.0000 YYYY -3.4296 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -4.6646 XYZZ 0.0000 YYZZ -4.6646
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -25.2556
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:582021FriJan2216:33:582021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.2\\\@
H2 outputs
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rename output
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Total job time: 3.56s(wall), 2.61s(cpu)
Fri Jan 22 16:33:58 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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