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sfBSE/output/H2/SF-TDDFT/b3lyp/h2_3.75.log

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H2 outputs
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Running Job 1 of 1 h2_3.75.inp
qchem h2_3.75.inp_2185.0 /mnt/beegfs/tmpdir/qchem2185/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.75.inp_2185.0 /mnt/beegfs/tmpdir/qchem2185/
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 16:17:29 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem2185//
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 3.75
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
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 -1.8750000000
2 H 0.0000000000 0.0000000000 1.8750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.14111392 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) 3.750000
A cutoff of 1.0D-12 yielded 184 shell pairs
There are 2185 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 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 0.0699330677 6.79e-04
2 -0.9882025562 2.45e-03
3 -0.9872830388 2.53e-03
4 -1.0039071142 3.86e-04
5 -1.0044987804 2.45e-05
6 -1.0045012911 1.60e-07
7 -1.0045012912 5.63e-08
8 -1.0045012912 5.13e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.90s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0045012912
Total energy in the final basis set = -1.0045012912
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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 0.017334 0.001875
2 2 18 0.000213 0.000021
3 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) = 7.3366
Total energy for state 1: -0.73488564 au
<S**2> : 0.1226
S( 1) --> S( 2) amplitude = -0.5222 alpha
S( 2) --> S( 1) amplitude = 0.8456 alpha
Excited state 2: excitation energy (eV) = 7.4049
Total energy for state 2: -0.73237592 au
<S**2> : 1.8555
S( 1) --> S( 1) amplitude = 0.7909 alpha
S( 2) --> S( 2) amplitude = -0.6013 alpha
Excited state 3: excitation energy (eV) = 9.2483
Total energy for state 3: -0.66463425 au
<S**2> : 0.2297
S( 1) --> S( 1) amplitude = 0.6081 alpha
S( 2) --> S( 2) amplitude = 0.7929 alpha
Excited state 4: excitation energy (eV) = 9.3228
Total energy for state 4: -0.66189590 au
<S**2> : 0.1832
S( 1) --> S( 2) amplitude = 0.8468 alpha
S( 2) --> S( 1) amplitude = 0.5294 alpha
Excited state 5: excitation energy (eV) = 15.8819
Total energy for state 5: -0.42085259 au
<S**2> : 0.8809
S( 1) --> V( 2) amplitude = -0.4814 alpha
S( 2) --> V( 1) amplitude = 0.8667 alpha
Excited state 6: excitation energy (eV) = 15.9654
Total energy for state 6: -0.41778350 au
<S**2> : 1.0867
S( 1) --> V( 1) amplitude = 0.8090 alpha
S( 2) --> V( 2) amplitude = -0.5731 alpha
Excited state 7: excitation energy (eV) = 17.5162
Total energy for state 7: -0.36079320 au
<S**2> : 0.8392
S( 1) --> V( 1) amplitude = 0.5777 alpha
S( 2) --> V( 2) amplitude = 0.8116 alpha
Excited state 8: excitation energy (eV) = 17.5998
Total energy for state 8: -0.35771883 au
<S**2> : 0.8438
S( 1) --> V( 2) amplitude = 0.8685 alpha
S( 2) --> V( 1) amplitude = 0.4864 alpha
Excited state 9: excitation energy (eV) = 21.1395
Total energy for state 9: -0.22763732 au
<S**2> : 0.9946
S( 1) --> V( 8) amplitude = -0.3017 alpha
S( 2) --> V( 3) amplitude = 0.9487 alpha
Excited state 10: excitation energy (eV) = 21.1431
Total energy for state 10: -0.22750841 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6294 alpha
S( 2) --> V( 4) amplitude = 0.7769 alpha
Excited state 11: excitation energy (eV) = 21.1431
Total energy for state 11: -0.22750841 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6294 alpha
S( 2) --> V( 5) amplitude = 0.7769 alpha
Excited state 12: excitation energy (eV) = 21.1606
Total energy for state 12: -0.22686210 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6966 alpha
S( 2) --> V( 6) amplitude = 0.7173 alpha
Excited state 13: excitation energy (eV) = 21.1606
Total energy for state 13: -0.22686210 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6966 alpha
S( 2) --> V( 7) amplitude = 0.7173 alpha
Excited state 14: excitation energy (eV) = 21.2869
Total energy for state 14: -0.22222258 au
<S**2> : 0.9948
S( 1) --> V( 3) amplitude = 0.9323 alpha
S( 2) --> V( 8) amplitude = -0.3506 alpha
Excited state 15: excitation energy (eV) = 22.7827
Total energy for state 15: -0.16725270 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7174 alpha
S( 2) --> V( 6) amplitude = -0.6967 alpha
Excited state 16: excitation energy (eV) = 22.7827
Total energy for state 16: -0.16725270 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7174 alpha
S( 2) --> V( 7) amplitude = -0.6967 alpha
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Excited state 17: excitation energy (eV) = 22.8005
Total energy for state 17: -0.16659905 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7770 alpha
S( 2) --> V( 4) amplitude = -0.6295 alpha
Excited state 18: excitation energy (eV) = 22.8005
Total energy for state 18: -0.16659905 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7770 alpha
S( 2) --> V( 5) amplitude = -0.6295 alpha
Excited state 19: excitation energy (eV) = 23.4188
Total energy for state 19: -0.14387451 au
<S**2> : 0.9995
S( 1) --> V( 3) amplitude = 0.3522 alpha
S( 2) --> V( 8) amplitude = 0.9347 alpha
Excited state 20: excitation energy (eV) = 23.5681
Total energy for state 20: -0.13839047 au
<S**2> : 0.9969
S( 1) --> V( 8) amplitude = 0.9518 alpha
S( 2) --> V( 3) amplitude = 0.3034 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.55s
H2 outputs
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System time 0.00s
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Wall time 0.87s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3255 -0.3186
-- Virtual --
0.1437 0.1848 0.3346 0.3484 0.3484 0.3531 0.3531 0.3928
0.9616 0.9667 1.5858 1.6185 1.6185 1.6270 1.6270 1.6853
1.8456 1.8456 1.8458 1.8458 1.8460 1.8460 1.8461 1.8461
1.8465 1.8494 2.7809 2.7851 4.1192 4.1542 4.1542 4.1633
4.1633 4.2248 5.7441 5.7441 5.7451 5.7451 5.7451 5.7451
5.7451 5.7451 5.7451 5.7451 5.7452 5.7452 5.7452 5.7452
7.7385 7.7385 7.7388 7.7388 7.7389 7.7389 7.7389 7.7389
7.7391 7.7399 9.1406 9.1434 9.2850 9.3029 9.3029 9.3074
9.3074 9.3392 21.9964 22.0861
--------------------------------------------------------------
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 -2.8059 XY -0.0000 YY -2.8059
XZ 0.0000 YZ -0.0000 ZZ -2.8192
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 -3.7482 XXXY -0.0000 XXYY -1.2494
XYYY -0.0000 YYYY -3.7482 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -11.1210 XYZZ -0.0000 YYZZ -11.1210
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -63.0558
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:17:322021FriJan2216:17:322021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.75\\\@
H2 outputs
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rename output
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Total job time: 2.81s(wall), 1.58s(cpu)
Fri Jan 22 16:17:32 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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