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H2 outputs
2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_0,80.inp
qchem h2_0,80.inp_15443.0 /mnt/beegfs/tmpdir/qchem15443/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,80.inp_15443.0 /mnt/beegfs/tmpdir/qchem15443/
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/
Q-Chem begins on Thu Dec 17 15:25:36 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15443//
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 0.80
$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
CIS_N_ROOTS = 16
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.4000000000
2 H 0.0000000000 0.0000000000 0.4000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.66147151 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) 0.800000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 4.57E-05
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000003 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 0.5450758958 1.02e-03
2 -0.7382972865 5.67e-03
3 -0.7375445714 5.71e-03
4 -0.7606731518 4.38e-03
5 -0.7892476171 2.76e-03
6 -0.8159777833 6.59e-04
7 -0.8180475871 5.04e-05
8 -0.8180610108 6.74e-07
9 -0.8180610119 2.44e-07
10 -0.8180610123 2.12e-08
11 -0.8180610123 1.24e-09
12 -0.8180610123 1.02e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.67s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8180610123
Total energy in the final basis set = -0.8180610123
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
---------------------------------------------------
1 0 16 0.019191 0.002254
2 0 16 0.000269 0.000035
3 16 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -2.3508
Total energy for state 1: -0.90445204 au
<S**2> : 0.0609
S( 2) --> S( 1) amplitude = 0.9989 alpha
Excited state 2: excitation energy (eV) = 5.9129
Total energy for state 2: -0.60076437 au
<S**2> : 1.1095
S( 2) --> S( 2) amplitude = 0.9965 alpha
Excited state 3: excitation energy (eV) = 7.8209
Total energy for state 3: -0.53064835 au
<S**2> : 0.9513
S( 2) --> V( 1) amplitude = 0.9989 alpha
Excited state 4: excitation energy (eV) = 10.6996
Total energy for state 4: -0.42485822 au
<S**2> : 0.9762
S( 1) --> S( 1) amplitude = 0.9879 alpha
Excited state 5: excitation energy (eV) = 13.0281
Total energy for state 5: -0.33928851 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9999 alpha
Excited state 6: excitation energy (eV) = 13.0281
Total energy for state 6: -0.33928851 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9999 alpha
Excited state 7: excitation energy (eV) = 14.7484
Total energy for state 7: -0.27606909 au
<S**2> : 0.9193
S( 2) --> V( 4) amplitude = 0.9923 alpha
Excited state 8: excitation energy (eV) = 19.9816
Total energy for state 8: -0.08375052 au
<S**2> : 0.1657
S( 1) --> S( 2) amplitude = 0.9834 alpha
S( 2) --> V( 7) amplitude = -0.1598 alpha
Excited state 9: excitation energy (eV) = 21.4424
Total energy for state 9: -0.03006858 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 0.9985 alpha
Excited state 10: excitation energy (eV) = 21.4424
Total energy for state 10: -0.03006858 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 0.9985 alpha
Excited state 11: excitation energy (eV) = 21.5484
Total energy for state 11: -0.02617336 au
<S**2> : 0.9810
S( 1) --> S( 2) amplitude = 0.1616 alpha
S( 2) --> V( 7) amplitude = 0.9866 alpha
Excited state 12: excitation energy (eV) = 21.6828
Total energy for state 12: -0.02123349 au
<S**2> : 0.9982
S( 1) --> V( 1) amplitude = 0.9950 alpha
Excited state 13: excitation energy (eV) = 26.7095
Total energy for state 13: 0.16349464 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9983 alpha
Excited state 14: excitation energy (eV) = 26.7095
Total energy for state 14: 0.16349464 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9983 alpha
Excited state 15: excitation energy (eV) = 28.4616
Total energy for state 15: 0.22788398 au
<S**2> : 0.8618
S( 1) --> V( 4) amplitude = 0.9905 alpha
Excited state 16: excitation energy (eV) = 29.2109
Total energy for state 16: 0.25541918 au
<S**2> : 0.9873
S( 2) --> V( 8) amplitude = 0.9951 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.69s
System time 0.00s
Wall time 4.09s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6364 -0.1149
-- Virtual --
0.0778 0.2307 0.2337 0.2337 0.5236 0.5458 0.5458 0.8098
0.8741 1.0249 1.3685 1.3685 1.5886 1.5886 1.6985 1.8556
1.8556 2.1299 2.1299 2.2026 2.2026 2.2665 2.5463 2.8654
2.9260 2.9260 3.0678 3.8663 3.8663 4.0303 4.4363 4.4363
4.5571 5.2493 5.2493 5.5818 5.5818 6.2028 6.2028 6.8778
6.8778 6.9719 6.9719 7.1489 7.2092 7.2540 7.2541 7.4680
7.4682 7.8423 7.8423 8.1502 8.2953 8.2955 8.8505 8.8852
9.2233 9.2233 9.2389 9.2661 9.2661 11.3945 11.5269 11.5269
11.8741 14.6122 24.0989 25.0737
--------------------------------------------------------------
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 -2.9796 XY -0.0000 YY -2.9796
XZ 0.0000 YZ 0.0000 ZZ -6.8376
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 -4.6782 XXXY -0.0000 XXYY -1.5594
XYYY -0.0000 YYYY -4.6782 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -4.5643 XYZZ -0.0000 YYZZ -4.5643
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -23.5730
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:442020ThuDec1715:25:442020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.8\\\@
Total job time: 8.89s(wall), 2.47s(cpu)
Thu Dec 17 15:25:44 2020
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* Thank you very much for using Q-Chem. Have a nice day. *
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