sfBSE/output/H2/SF-TDDFT/b3lyp/h2_4,00.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_4,00.inp
qchem h2_4,00.inp_31871.0 /mnt/beegfs/tmpdir/qchem31871/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4,00.inp_31871.0 /mnt/beegfs/tmpdir/qchem31871/
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 15:35:05 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31871//
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 4.00
$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 -2.0000000000
2 H 0.0000000000 0.0000000000 2.0000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.13229430 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) 4.000000
A cutoff of 1.0D-12 yielded 174 shell pairs
There are 2045 function pairs
Smallest overlap matrix eigenvalue = 1.80E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000009 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 0.0618776340 6.71e-04
2 -0.9884060435 2.44e-03
3 -0.9874517682 2.53e-03
4 -1.0040032031 3.79e-04
5 -1.0045717082 2.40e-05
6 -1.0045741064 1.64e-07
7 -1.0045741065 5.40e-08
8 -1.0045741065 2.20e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.86s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0045741065
Total energy in the final basis set = -1.0045741065
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
---------------------------------------------------
1 0 16 0.018673 0.002038
2 2 14 0.000881 0.000202
3 12 4 0.000017 0.000005
4 16 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 7.3661
Total energy for state 1: -0.73387476 au
<S**2> : 0.1216
S( 1) --> S( 2) amplitude = -0.5617 alpha
S( 2) --> S( 1) amplitude = 0.8195 alpha
Excited state 2: excitation energy (eV) = 7.4048
Total energy for state 2: -0.73245151 au
<S**2> : 1.8626
S( 1) --> S( 1) amplitude = 0.7789 alpha
S( 2) --> S( 2) amplitude = -0.6165 alpha
Excited state 3: excitation energy (eV) = 9.2728
Total energy for state 3: -0.66380541 au
<S**2> : 0.2236
S( 1) --> S( 1) amplitude = 0.6233 alpha
S( 2) --> S( 2) amplitude = 0.7812 alpha
Excited state 4: excitation energy (eV) = 9.3154
Total energy for state 4: -0.66223926 au
<S**2> : 0.1879
S( 1) --> S( 2) amplitude = 0.8214 alpha
S( 2) --> S( 1) amplitude = 0.5688 alpha
Excited state 5: excitation energy (eV) = 15.8174
Total energy for state 5: -0.42329571 au
<S**2> : 0.8763
S( 1) --> V( 2) amplitude = 0.4592 alpha
S( 2) --> V( 1) amplitude = 0.8788 alpha
Excited state 6: excitation energy (eV) = 15.8861
Total energy for state 6: -0.42077060 au
<S**2> : 1.0783
S( 1) --> V( 1) amplitude = 0.8469 alpha
S( 2) --> V( 2) amplitude = 0.5157 alpha
Excited state 7: excitation energy (eV) = 17.6092
Total energy for state 7: -0.35744870 au
<S**2> : 0.8460
S( 1) --> V( 1) amplitude = -0.5205 alpha
S( 2) --> V( 2) amplitude = 0.8500 alpha
Excited state 8: excitation energy (eV) = 17.6787
Total energy for state 8: -0.35489339 au
<S**2> : 0.8440
S( 1) --> V( 2) amplitude = 0.8815 alpha
S( 2) --> V( 1) amplitude = -0.4642 alpha
Excited state 9: excitation energy (eV) = 21.1562
Total energy for state 9: -0.22709797 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.6637 alpha
S( 2) --> V( 4) amplitude = 0.7479 alpha
Excited state 10: excitation energy (eV) = 21.1562
Total energy for state 10: -0.22709797 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6637 alpha
S( 2) --> V( 5) amplitude = 0.7479 alpha
Excited state 11: excitation energy (eV) = 21.1614
Total energy for state 11: -0.22690814 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6918 alpha
S( 2) --> V( 6) amplitude = 0.7219 alpha
Excited state 12: excitation energy (eV) = 21.1614
Total energy for state 12: -0.22690814 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6918 alpha
S( 2) --> V( 7) amplitude = 0.7219 alpha
Excited state 13: excitation energy (eV) = 21.3264
Total energy for state 13: -0.22084480 au
<S**2> : 0.9946
S( 1) --> V( 8) amplitude = 0.4546 alpha
S( 2) --> V( 3) amplitude = 0.8867 alpha
Excited state 14: excitation energy (eV) = 21.3955
Total energy for state 14: -0.21830455 au
<S**2> : 0.9946
S( 1) --> V( 3) amplitude = 0.8566 alpha
S( 2) --> V( 8) amplitude = 0.5096 alpha
Excited state 15: excitation energy (eV) = 22.8289
Total energy for state 15: -0.16562619 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7220 alpha
S( 2) --> V( 6) amplitude = 0.6919 alpha
Excited state 16: excitation energy (eV) = 22.8289
Total energy for state 16: -0.16562619 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7220 alpha
S( 2) --> V( 7) amplitude = 0.6919 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.56s
System time 0.00s
Wall time 3.97s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3245 -0.3197
-- Virtual --
0.1417 0.1864 0.3435 0.3498 0.3498 0.3518 0.3518 0.3742
0.9590 0.9648 1.6043 1.6208 1.6208 1.6245 1.6245 1.6574
1.8456 1.8456 1.8456 1.8457 1.8457 1.8459 1.8459 1.8459
1.8459 1.8464 2.7799 2.7825 4.1380 4.1566 4.1566 4.1606
4.1606 4.1947 5.7445 5.7445 5.7450 5.7450 5.7450 5.7450
5.7450 5.7450 5.7450 5.7450 5.7451 5.7451 5.7451 5.7451
7.7384 7.7384 7.7387 7.7387 7.7387 7.7388 7.7388 7.7388
7.7388 7.7389 9.1376 9.1418 9.2959 9.3041 9.3041 9.3060
9.3060 9.3252 21.9995 22.0555
--------------------------------------------------------------
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 -2.8077 XY -0.0000 YY -2.8077
XZ -0.0000 YZ -0.0000 ZZ -2.8133
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 -3.7540 XXXY -0.0000 XXYY -1.2513
XYYY -0.0000 YYYY -3.7540 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -12.4844 XYZZ -0.0000 YYZZ -12.4844
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -71.2055
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:35:142020ThuDec1715:35:142020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,4\\\@
Total job time: 8.51s(wall), 1.55s(cpu)
Thu Dec 17 15:35:14 2020
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