sfBSE/output/H2/SF-TDDFT/b3lyp/h2_2,45.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_2,45.inp
qchem h2_2,45.inp_24471.0 /mnt/beegfs/tmpdir/qchem24471/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,45.inp_24471.0 /mnt/beegfs/tmpdir/qchem24471/
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 15:30:39 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem24471//
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 2.45
$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 -1.2250000000
2 H 0.0000000000 0.0000000000 1.2250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.21599070 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) 2.450000
A cutoff of 1.0D-12 yielded 209 shell pairs
There are 2652 function pairs
Smallest overlap matrix eigenvalue = 1.72E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000032 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 0.1383223526 7.54e-04
2 -0.9807587860 2.56e-03
3 -0.9801350228 2.61e-03
4 -0.9995088650 5.97e-04
5 -1.0010958816 3.15e-05
6 -1.0011007222 2.26e-07
7 -1.0011007225 9.40e-08
8 -1.0011007225 4.88e-09
9 -1.0011007225 2.33e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0011007225
Total energy in the final basis set = -1.0011007225
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 0.018561 0.001874
2 0 16 0.000634 0.000157
3 13 3 0.000012 0.000004
4 16 0 0.000002 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 6.5856
Total energy for state 1: -0.75908313 au
<S**2> : 0.1115
S( 1) --> S( 2) amplitude = 0.2152 alpha
S( 2) --> S( 1) amplitude = 0.9724 alpha
Excited state 2: excitation energy (eV) = 7.5246
Total energy for state 2: -0.72457823 au
<S**2> : 1.8418
S( 1) --> S( 1) amplitude = 0.8160 alpha
S( 2) --> S( 2) amplitude = 0.5666 alpha
Excited state 3: excitation energy (eV) = 9.1253
Total energy for state 3: -0.66575206 au
<S**2> : 0.2288
S( 1) --> S( 1) amplitude = -0.5726 alpha
S( 2) --> S( 2) amplitude = 0.8186 alpha
Excited state 4: excitation energy (eV) = 10.1073
Total energy for state 4: -0.62966298 au
<S**2> : 0.1715
S( 1) --> S( 2) amplitude = 0.9704 alpha
S( 2) --> S( 1) amplitude = -0.2227 alpha
Excited state 5: excitation energy (eV) = 15.6139
Total energy for state 5: -0.42730074 au
<S**2> : 0.9078
S( 1) --> V( 2) amplitude = 0.3000 alpha
S( 2) --> V( 1) amplitude = 0.9472 alpha
Excited state 6: excitation energy (eV) = 15.9360
Total energy for state 6: -0.41546226 au
<S**2> : 1.0715
S( 1) --> V( 1) amplitude = 0.4717 alpha
S( 2) --> V( 2) amplitude = 0.8732 alpha
Excited state 7: excitation energy (eV) = 17.4648
Total energy for state 7: -0.35928137 au
<S**2> : 0.8716
S( 1) --> V( 1) amplitude = 0.8784 alpha
S( 2) --> V( 2) amplitude = -0.4767 alpha
Excited state 8: excitation energy (eV) = 17.8129
Total energy for state 8: -0.34649042 au
<S**2> : 0.8449
S( 1) --> V( 2) amplitude = 0.9477 alpha
S( 2) --> V( 1) amplitude = -0.3080 alpha
Excited state 9: excitation energy (eV) = 19.6399
Total energy for state 9: -0.27934834 au
<S**2> : 0.9870
S( 2) --> V( 3) amplitude = 0.9957 alpha
Excited state 10: excitation energy (eV) = 19.8252
Total energy for state 10: -0.27253973 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.1603 alpha
S( 2) --> V( 5) amplitude = 0.9870 alpha
Excited state 11: excitation energy (eV) = 19.8252
Total energy for state 11: -0.27253973 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.1603 alpha
S( 2) --> V( 4) amplitude = 0.9870 alpha
Excited state 12: excitation energy (eV) = 20.9052
Total energy for state 12: -0.23284921 au
<S**2> : 0.9917
S( 1) --> V( 3) amplitude = 0.9954 alpha
Excited state 13: excitation energy (eV) = 20.9474
Total energy for state 13: -0.23129948 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9185 alpha
S( 2) --> V( 7) amplitude = -0.3951 alpha
Excited state 14: excitation energy (eV) = 20.9474
Total energy for state 14: -0.23129948 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9185 alpha
S( 2) --> V( 6) amplitude = -0.3951 alpha
Excited state 15: excitation energy (eV) = 22.6998
Total energy for state 15: -0.16689786 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.3953 alpha
S( 2) --> V( 7) amplitude = 0.9185 alpha
Excited state 16: excitation energy (eV) = 22.6998
Total energy for state 16: -0.16689786 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.3953 alpha
S( 2) --> V( 6) amplitude = 0.9185 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
System time 0.00s
Wall time 3.61s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3453 -0.2969
-- Virtual --
0.1674 0.1790 0.2863 0.3117 0.3117 0.3941 0.3941 0.5848
0.9160 1.0060 1.5862 1.5862 1.6394 1.6457 1.6457 1.7075
1.7774 1.8162 1.8162 1.8412 1.8413 1.8496 1.8497 1.9164
1.9164 2.2703 2.8122 2.8161 4.1466 4.1466 4.1871 4.1871
4.2402 4.2931 5.7449 5.7449 5.7450 5.7450 5.7453 5.7453
5.7453 5.7453 5.7453 5.7454 5.7484 5.7491 5.7491 5.7846
7.6709 7.7112 7.7112 7.7366 7.7367 7.7422 7.7424 7.7787
7.7787 7.9942 9.1598 9.1599 9.3007 9.3007 9.3181 9.3206
9.3206 9.4062 22.1117 22.2934
--------------------------------------------------------------
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 -2.7665 XY -0.0000 YY -2.7665
XZ -0.0000 YZ 0.0000 ZZ -3.0706
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 -3.6436 XXXY -0.0000 XXYY -1.2145
XYYY -0.0000 YYYY -3.6436 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -5.5474 XYZZ -0.0000 YYZZ -5.5474
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.2259
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:30:482020ThuDec1715:30:482020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.45\\\@
Total job time: 8.68s(wall), 2.21s(cpu)
Thu Dec 17 15:30:48 2020
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