409 lines
17 KiB
Plaintext
409 lines
17 KiB
Plaintext
|
|
Running Job 1 of 1 h2_0.85.inp
|
|
qchem h2_0.85.inp_33607.0 /mnt/beegfs/tmpdir/qchem33607/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.85.inp_33607.0 /mnt/beegfs/tmpdir/qchem33607/
|
|
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 Fri Jan 22 16:32:07 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem33607//
|
|
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 0.85
|
|
$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
|
|
CIS_N_ROOTS = 20
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 H 0.0000000000 0.0000000000 -0.4250000000
|
|
2 H 0.0000000000 0.0000000000 0.4250000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D*h NOp =***
|
|
Largest Abelian Subgroup D2h NOp = 1
|
|
Nuclear Repulsion Energy = 0.62256142 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) 0.850000
|
|
|
|
A cutoff of 1.0D-12 yielded 210 shell pairs
|
|
There are 2653 function pairs
|
|
Smallest overlap matrix eigenvalue = 6.46E-05
|
|
|
|
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = -0.0000000004 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 0.5152073357 1.04e-03
|
|
2 9.5578313231 1.37e-01
|
|
3 9.5494397319 1.37e-01
|
|
4 9.5496478467 1.37e-01
|
|
5 9.5424108263 1.37e-01
|
|
6 9.5385912409 1.37e-01
|
|
7 9.5381668229 1.37e-01
|
|
8 9.5323079621 1.37e-01
|
|
9 9.5307594540 1.37e-01
|
|
10 9.5277371483 1.37e-01
|
|
11 9.6767746191 1.38e-01
|
|
12 9.5066206604 1.37e-01
|
|
13 9.4955755055 1.37e-01
|
|
14 9.4860029536 1.37e-01
|
|
15 9.4470852354 1.37e-01
|
|
16 9.4704713640 1.37e-01
|
|
17 -0.8169537290 1.78e-03
|
|
18 -0.8267450125 2.38e-04
|
|
19 -0.8276205068 8.58e-05
|
|
20 -0.8278047634 1.81e-05
|
|
21 -0.8278126107 1.17e-06
|
|
22 -0.8278126274 1.60e-07
|
|
23 -0.8278126277 9.32e-09
|
|
24 -0.8278126277 1.19e-09
|
|
25 -0.8278126277 8.64e-11 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 3.79s wall 4.00s
|
|
<S^2> = 2.000000000
|
|
SCF energy in the final basis set = -0.8278126277
|
|
Total energy in the final basis set = -0.8278126277
|
|
|
|
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 20 0.059160 0.005231
|
|
2 0 20 0.003116 0.001214
|
|
3 7 13 0.000071 0.000033
|
|
4 20 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) = -4.1730
|
|
Total energy for state 1: -0.98116696 au
|
|
<S**2> : 0.0389
|
|
S( 2) --> S( 1) amplitude = 0.9926 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 4.4113
|
|
Total energy for state 2: -0.66570117 au
|
|
<S**2> : 1.5062
|
|
S( 1) --> S( 1) amplitude = -0.2771 alpha
|
|
S( 2) --> S( 2) amplitude = 0.9422 alpha
|
|
S( 2) --> V( 4) amplitude = 0.1808 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 7.0030
|
|
Total energy for state 3: -0.57045813 au
|
|
<S**2> : 0.9700
|
|
S( 2) --> V( 1) amplitude = 0.9925 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 7.6352
|
|
Total energy for state 4: -0.54722286 au
|
|
<S**2> : 0.6448
|
|
S( 1) --> S( 1) amplitude = 0.9168 alpha
|
|
S( 1) --> V( 1) amplitude = -0.1858 alpha
|
|
S( 2) --> S( 2) amplitude = 0.3090 alpha
|
|
S( 2) --> V( 4) amplitude = -0.1560 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 11.5714
|
|
Total energy for state 5: -0.40257205 au
|
|
<S**2> : 1.0000
|
|
S( 2) --> V( 3) amplitude = 0.9990 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 11.5714
|
|
Total energy for state 6: -0.40257205 au
|
|
<S**2> : 1.0000
|
|
S( 2) --> V( 2) amplitude = 0.9990 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 13.1123
|
|
Total energy for state 7: -0.34594569 au
|
|
<S**2> : 0.8589
|
|
S( 1) --> S( 1) amplitude = 0.2114 alpha
|
|
S( 2) --> V( 4) amplitude = 0.9673 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 18.3358
|
|
Total energy for state 8: -0.15398381 au
|
|
<S**2> : 0.2555
|
|
S( 1) --> S( 2) amplitude = 0.8627 alpha
|
|
S( 1) --> V( 4) amplitude = 0.2243 alpha
|
|
S( 2) --> V( 7) amplitude = 0.4492 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 19.8187
|
|
Total energy for state 9: -0.09948741 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 3) amplitude = 0.1552 alpha
|
|
S( 2) --> V( 6) amplitude = 0.9875 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 19.8187
|
|
Total energy for state 10: -0.09948741 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 2) amplitude = -0.1552 alpha
|
|
S( 2) --> V( 5) amplitude = 0.9875 alpha
|
|
|
|
Excited state 11: excitation energy (eV) = 20.0966
|
|
Total energy for state 11: -0.08927653 au
|
|
<S**2> : 0.8251
|
|
S( 1) --> S( 2) amplitude = -0.4505 alpha
|
|
S( 2) --> V( 7) amplitude = 0.8900 alpha
|
|
|
|
Excited state 12: excitation energy (eV) = 20.7063
|
|
Total energy for state 12: -0.06687141 au
|
|
<S**2> : 0.9993
|
|
S( 1) --> S( 1) amplitude = 0.1885 alpha
|
|
S( 1) --> V( 1) amplitude = 0.9755 alpha
|
|
|
|
Excited state 13: excitation energy (eV) = 24.8431
|
|
Total energy for state 13: 0.08515384 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 3) amplitude = 0.9864 alpha
|
|
S( 2) --> V( 6) amplitude = -0.1558 alpha
|
|
|
|
Excited state 14: excitation energy (eV) = 24.8431
|
|
Total energy for state 14: 0.08515384 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 2) amplitude = 0.9864 alpha
|
|
S( 2) --> V( 5) amplitude = 0.1558 alpha
|
|
|
|
Excited state 15: excitation energy (eV) = 26.3823
|
|
Total energy for state 15: 0.14171864 au
|
|
<S**2> : 0.9258
|
|
S( 1) --> S( 2) amplitude = -0.2260 alpha
|
|
S( 1) --> V( 4) amplitude = 0.9563 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 28.1185
|
|
Total energy for state 16: 0.20552319 au
|
|
<S**2> : 0.9892
|
|
S( 2) --> V( 8) amplitude = 0.9895 alpha
|
|
|
|
Excited state 17: excitation energy (eV) = 28.7223
|
|
Total energy for state 17: 0.22771074 au
|
|
<S**2> : 0.9992
|
|
S( 2) --> V( 9) amplitude = 0.9883 alpha
|
|
|
|
Excited state 18: excitation energy (eV) = 33.8047
|
|
Total energy for state 18: 0.41448822 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 6) amplitude = 0.9984 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 33.8047
|
|
Total energy for state 19: 0.41448822 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 5) amplitude = 0.9984 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 33.8755
|
|
Total energy for state 20: 0.41708881 au
|
|
<S**2> : 0.9971
|
|
S( 1) --> V( 7) amplitude = 0.9711 alpha
|
|
S( 2) --> V( 10) amplitude = -0.1701 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 1.07s
|
|
System time 0.00s
|
|
Wall time 1.29s
|
|
|
|
--------------------------------------------------------------
|
|
|
|
Orbital Energies (a.u.)
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs
|
|
-- Occupied --
|
|
-0.6907 -0.1633
|
|
-- Virtual --
|
|
0.1184 0.2645 0.2917 0.2917 0.5719 0.5983 0.5983 0.8840
|
|
0.9284 1.0927 1.4572 1.4572 1.6792 1.6792 1.7697 1.9343
|
|
1.9343 2.1865 2.1865 2.2766 2.2766 2.3379 2.6642 2.9701
|
|
2.9972 2.9972 3.1585 4.0080 4.0080 4.1042 4.5039 4.5039
|
|
4.6050 5.4044 5.4044 5.6143 5.6143 6.2661 6.2661 6.7896
|
|
6.7896 7.0219 7.2360 7.2360 7.4230 7.4230 7.5006 7.6528
|
|
7.6529 8.0269 8.0269 8.2331 8.2332 8.3196 8.9675 9.0937
|
|
9.2416 9.3910 9.3910 9.3972 9.3972 11.1811 11.1811 11.2157
|
|
11.2349 14.1493 23.4689 25.4111
|
|
--------------------------------------------------------------
|
|
|
|
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 -2.8670 XY -0.0000 YY -2.8670
|
|
XZ 0.0000 YZ -0.0000 ZZ -6.3358
|
|
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 -4.2731 XXXY -0.0000 XXYY -1.4244
|
|
XYYY -0.0000 YYYY -4.2731 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -4.1395 XYZZ -0.0000 YYZZ -4.1395
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -21.3871
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:122021FriJan2216:32:122021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.85\\\@
|
|
|
|
Total job time: 5.44s(wall), 4.97s(cpu)
|
|
Fri Jan 22 16:32:12 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|