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H2 outputs
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rename output
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Running Job 1 of 1 h2_1.85.inp
qchem h2_1.85.inp_954.0 /mnt/beegfs/tmpdir/qchem954/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.85.inp_954.0 /mnt/beegfs/tmpdir/qchem954/
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 16:33:31 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem954//
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 1.85
$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 -0.9250000000
2 H 0.0000000000 0.0000000000 0.9250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.28604174 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) 1.850000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.37E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000018 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 0.2079550140 8.33e-04
2 -0.9459003556 8.47e-03
3 -0.9474671759 8.21e-03
4 -0.9687553977 4.14e-03
5 -0.9812382439 3.29e-04
6 -0.9814271741 3.60e-05
7 -0.9814293001 9.09e-07
8 -0.9814293017 3.20e-07
9 -0.9814293018 7.54e-09
10 -0.9814293018 4.84e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.51s wall 2.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9814293018
Total energy in the final basis set = -0.9814293018
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 0.055680 0.004131
2 0 20 0.002471 0.000603
3 6 14 0.000046 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) = 3.2437
Total energy for state 1: -0.86222692 au
<S**2> : 0.0432
S( 1) --> S( 2) amplitude = -0.2289 alpha
S( 2) --> S( 1) amplitude = 0.9483 alpha
S( 2) --> V( 1) amplitude = -0.1745 alpha
Excited state 2: excitation energy (eV) = 5.0668
Total energy for state 2: -0.79522787 au
<S**2> : 1.9654
S( 1) --> S( 1) amplitude = 0.6961 alpha
S( 1) --> V( 1) amplitude = -0.1631 alpha
S( 2) --> S( 2) amplitude = -0.6563 alpha
S( 2) --> V( 2) amplitude = -0.2337 alpha
Excited state 3: excitation energy (eV) = 8.7047
Total energy for state 3: -0.66153801 au
<S**2> : 0.1671
S( 1) --> S( 1) amplitude = 0.6801 alpha
S( 2) --> S( 2) amplitude = 0.7243 alpha
Excited state 4: excitation energy (eV) = 10.7309
Total energy for state 4: -0.58707769 au
<S**2> : 0.1795
S( 1) --> S( 2) amplitude = 0.9106 alpha
S( 1) --> V( 2) amplitude = 0.2104 alpha
S( 2) --> S( 1) amplitude = 0.2851 alpha
S( 2) --> V( 1) amplitude = 0.1801 alpha
Excited state 5: excitation energy (eV) = 13.1101
Total energy for state 5: -0.49964156 au
<S**2> : 0.9345
S( 1) --> S( 2) amplitude = -0.2660 alpha
S( 1) --> V( 2) amplitude = 0.1805 alpha
S( 2) --> V( 1) amplitude = 0.9343 alpha
Excited state 6: excitation energy (eV) = 14.1926
Total energy for state 6: -0.45986124 au
<S**2> : 0.9838
S( 1) --> S( 1) amplitude = 0.2077 alpha
S( 1) --> V( 1) amplitude = 0.4234 alpha
S( 2) --> S( 2) amplitude = -0.1969 alpha
S( 2) --> V( 2) amplitude = 0.8546 alpha
Excited state 7: excitation energy (eV) = 16.8151
Total energy for state 7: -0.36348602 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.1613 alpha
S( 2) --> V( 4) amplitude = 0.9864 alpha
Excited state 8: excitation energy (eV) = 16.8151
Total energy for state 8: -0.36348602 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.1613 alpha
S( 2) --> V( 3) amplitude = 0.9864 alpha
Excited state 9: excitation energy (eV) = 17.1549
Total energy for state 9: -0.35099864 au
<S**2> : 0.9132
S( 1) --> V( 1) amplitude = 0.8824 alpha
S( 2) --> V( 2) amplitude = -0.4505 alpha
Excited state 10: excitation energy (eV) = 18.3382
Total energy for state 10: -0.30751417 au
<S**2> : 0.9073
S( 1) --> S( 2) amplitude = -0.2087 alpha
S( 1) --> V( 2) amplitude = 0.9105 alpha
S( 2) --> V( 1) amplitude = -0.2325 alpha
S( 2) --> V( 5) amplitude = -0.2595 alpha
Excited state 11: excitation energy (eV) = 19.3985
Total energy for state 11: -0.26854923 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8552 alpha
S( 2) --> V( 7) amplitude = 0.5166 alpha
Excited state 12: excitation energy (eV) = 19.3985
Total energy for state 12: -0.26854923 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8552 alpha
S( 2) --> V( 6) amplitude = -0.5166 alpha
Excited state 13: excitation energy (eV) = 19.6257
Total energy for state 13: -0.26019689 au
<S**2> : 0.9518
S( 1) --> V( 2) amplitude = 0.2627 alpha
S( 2) --> V( 5) amplitude = 0.9526 alpha
Excited state 14: excitation energy (eV) = 22.3954
Total energy for state 14: -0.15841385 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.5173 alpha
S( 2) --> V( 7) amplitude = 0.8554 alpha
Excited state 15: excitation energy (eV) = 22.3954
Total energy for state 15: -0.15841384 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.5173 alpha
S( 2) --> V( 6) amplitude = 0.8554 alpha
Excited state 16: excitation energy (eV) = 22.7081
Total energy for state 16: -0.14692016 au
<S**2> : 0.9803
S( 1) --> V( 5) amplitude = 0.9726 alpha
S( 2) --> V( 8) amplitude = -0.2004 alpha
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Excited state 17: excitation energy (eV) = 25.1572
Total energy for state 17: -0.05691810 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9860 alpha
S( 2) --> V( 4) amplitude = -0.1622 alpha
Excited state 18: excitation energy (eV) = 25.1572
Total energy for state 18: -0.05691810 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9860 alpha
S( 2) --> V( 3) amplitude = 0.1622 alpha
Excited state 19: excitation energy (eV) = 28.9380
Total energy for state 19: 0.08202100 au
<S**2> : 1.0002
S( 1) --> V( 5) amplitude = 0.1974 alpha
S( 2) --> V( 8) amplitude = 0.9758 alpha
Excited state 20: excitation energy (eV) = 32.2013
Total energy for state 20: 0.20194514 au
<S**2> : 0.9999
S( 1) --> V( 8) amplitude = 0.9833 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.10s
H2 outputs
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System time 0.00s
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Wall time 1.34s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4467 -0.3219
-- Virtual --
0.1890 0.2151 0.3346 0.3346 0.4060 0.4960 0.4960 0.7568
1.0219 1.0779 1.4692 1.6824 1.6824 1.7368 1.7368 1.7404
1.7404 1.8818 1.8818 1.9229 1.9797 1.9797 2.1038 2.2807
2.2807 2.8519 2.8956 2.9870 4.2092 4.2092 4.2838 4.3378
4.3378 4.5481 5.7353 5.7353 5.7996 5.8302 5.8302 5.8610
5.8610 5.8656 5.8656 5.8947 5.8947 6.0462 6.0462 6.4789
7.7940 7.7940 7.8539 7.8542 7.9201 7.9203 8.0276 8.1532
8.1532 8.8099 9.3043 9.3952 9.4408 9.4408 9.4914 9.4914
9.6687 9.6908 22.3429 22.8699
--------------------------------------------------------------
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 -2.6476 XY -0.0000 YY -2.6476
XZ 0.0000 YZ 0.0000 ZZ -3.4480
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 -3.3159 XXXY -0.0000 XXYY -1.1053
XYYY -0.0000 YYYY -3.3159 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.8152 XYZZ -0.0000 YYZZ -3.8152
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -20.4483
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:342021FriJan2216:33:342021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.85\\\@
H2 outputs
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rename output
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Total job time: 3.17s(wall), 2.73s(cpu)
Fri Jan 22 16:33:34 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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