sfBSE/output/H2/SF-CIS/h2_sf_cis_3.80.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_3.80.inp
qchem h2_3.80.inp_1497.0 /mnt/beegfs/tmpdir/qchem1497/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.80.inp_1497.0 /mnt/beegfs/tmpdir/qchem1497/
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 16:46:00 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem1497//
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-CIS
$end
$molecule
0 3
H 0 0 0
H 0 0 3.80
$end
$rem
JOBTYPE = sp
METHOD = HF
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 -1.9000000000
2 H 0.0000000000 0.0000000000 1.9000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.13925716 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) 3.800000
A cutoff of 1.0D-12 yielded 182 shell pairs
There are 2173 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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 0.0836043144 7.47e-04
2 24.7258415640 2.03e-01
3 24.6652667748 2.03e-01
4 24.6693414361 2.03e-01
5 24.6592495897 2.03e-01
6 24.6578107556 2.03e-01
7 24.6630912901 2.03e-01
8 24.6556490241 2.03e-01
9 24.6689206464 2.03e-01
10 24.7015203656 2.03e-01
11 24.7045042752 2.03e-01
12 24.7653100780 2.03e-01
13 24.7899104465 2.03e-01
14 24.9741423632 2.03e-01
15 25.0597874228 2.03e-01
16 25.1886525714 2.02e-01
17 -0.9467215313 3.02e-03
18 -0.9924328631 1.03e-03
19 -0.9997663199 8.59e-05
20 -0.9998409931 9.44e-06
21 -0.9998417568 2.63e-07
22 -0.9998417572 5.07e-08
23 -0.9998417572 9.92e-09
24 -0.9998417572 3.68e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.64s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998417572
Total energy in the final basis set = -0.9998417572
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 UCIS 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 0.087154 0.008243
2 0 20 0.005828 0.000598
3 2 18 0.000192 0.000023
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0033
Total energy for state 1: -0.99996370 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.6216 alpha
S( 1) --> V( 2) amplitude = 0.2891 alpha
S( 2) --> S( 1) amplitude = 0.6322 alpha
S( 2) --> V( 1) amplitude = -0.3375 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99984176 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6182 alpha
S( 1) --> V( 1) amplitude = -0.3315 alpha
S( 2) --> S( 2) amplitude = 0.6363 alpha
S( 2) --> V( 2) amplitude = 0.2941 alpha
Excited state 3: excitation energy (eV) = 10.8413
Total energy for state 3: -0.60142985 au
<S**2> : 0.3267
S( 1) --> S( 2) amplitude = -0.5765 alpha
S( 1) --> V( 2) amplitude = -0.1632 alpha
S( 2) --> S( 1) amplitude = 0.7654 alpha
S( 2) --> V( 1) amplitude = 0.2162 alpha
Excited state 4: excitation energy (eV) = 10.8556
Total energy for state 4: -0.60090626 au
<S**2> : 0.3096
S( 1) --> S( 1) amplitude = 0.7740 alpha
S( 1) --> V( 1) amplitude = 0.1899 alpha
S( 2) --> S( 2) amplitude = -0.5784 alpha
Excited state 5: excitation energy (eV) = 12.8855
Total energy for state 5: -0.52630978 au
<S**2> : 0.9183
S( 1) --> V( 1) amplitude = 0.6118 alpha
S( 2) --> S( 2) amplitude = 0.5029 alpha
S( 2) --> V( 2) amplitude = -0.5638 alpha
Excited state 6: excitation energy (eV) = 12.9085
Total energy for state 6: -0.52546476 au
<S**2> : 0.8957
S( 1) --> S( 2) amplitude = 0.5239 alpha
S( 1) --> V( 2) amplitude = -0.5344 alpha
S( 2) --> V( 1) amplitude = 0.6242 alpha
Excited state 7: excitation energy (eV) = 16.0964
Total energy for state 7: -0.40831000 au
<S**2> : 0.9441
S( 1) --> V( 2) amplitude = -0.3394 alpha
S( 1) --> V( 8) amplitude = -0.5605 alpha
S( 2) --> V( 1) amplitude = -0.3240 alpha
S( 2) --> V( 3) amplitude = 0.6718 alpha
Excited state 8: excitation energy (eV) = 16.1362
Total energy for state 8: -0.40684582 au
<S**2> : 0.9396
S( 1) --> V( 1) amplitude = -0.3380 alpha
S( 1) --> V( 3) amplitude = 0.6538 alpha
S( 2) --> V( 2) amplitude = -0.3322 alpha
S( 2) --> V( 8) amplitude = -0.5763 alpha
Excited state 9: excitation energy (eV) = 16.3054
Total energy for state 9: -0.40062889 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6901 alpha
S( 2) --> V( 4) amplitude = 0.7184 alpha
Excited state 10: excitation energy (eV) = 16.3054
Total energy for state 10: -0.40062889 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6901 alpha
S( 2) --> V( 5) amplitude = 0.7184 alpha
Excited state 11: excitation energy (eV) = 16.3082
Total energy for state 11: -0.40052682 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6997 alpha
S( 2) --> V( 6) amplitude = 0.7090 alpha
Excited state 12: excitation energy (eV) = 16.3082
Total energy for state 12: -0.40052682 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6997 alpha
S( 2) --> V( 7) amplitude = 0.7090 alpha
Excited state 13: excitation energy (eV) = 20.0691
Total energy for state 13: -0.26231414 au
<S**2> : 0.8486
S( 1) --> V( 1) amplitude = 0.5815 alpha
S( 1) --> V( 3) amplitude = 0.3600 alpha
S( 2) --> V( 2) amplitude = 0.6613 alpha
S( 2) --> V( 8) amplitude = -0.3035 alpha
Excited state 14: excitation energy (eV) = 20.1010
Total energy for state 14: -0.26114284 au
<S**2> : 0.8501
S( 1) --> V( 2) amplitude = 0.6805 alpha
S( 1) --> V( 8) amplitude = -0.2896 alpha
S( 2) --> V( 1) amplitude = 0.5627 alpha
S( 2) --> V( 3) amplitude = 0.3651 alpha
Excited state 15: excitation energy (eV) = 24.6495
Total energy for state 15: -0.09399046 au
<S**2> : 0.9970
S( 1) --> V( 3) amplitude = 0.6436 alpha
S( 2) --> V( 8) amplitude = 0.7468 alpha
Excited state 16: excitation energy (eV) = 24.6780
Total energy for state 16: -0.09294356 au
<S**2> : 0.9966
S( 1) --> V( 8) amplitude = 0.7638 alpha
S( 2) --> V( 3) amplitude = 0.6228 alpha
Excited state 17: excitation energy (eV) = 24.7214
Total energy for state 17: -0.09134726 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7118 alpha
S( 2) --> V( 6) amplitude = -0.7024 alpha
Excited state 18: excitation energy (eV) = 24.7214
Total energy for state 18: -0.09134726 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7118 alpha
S( 2) --> V( 7) amplitude = 0.7024 alpha
Excited state 19: excitation energy (eV) = 24.7247
Total energy for state 19: -0.09122424 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7210 alpha
S( 2) --> V( 4) amplitude = -0.6929 alpha
Excited state 20: excitation energy (eV) = 24.7247
Total energy for state 20: -0.09122424 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7210 alpha
S( 2) --> V( 5) amplitude = 0.6929 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.74s
System time 0.00s
Wall time 1.11s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5035 -0.4964
-- Virtual --
0.2186 0.2648 0.4612 0.4761 0.4761 0.4806 0.4806 0.5189
1.1253 1.1286 1.7921 1.8219 1.8219 1.8293 1.8293 1.8826
2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682
2.0694 2.0715 3.0566 3.0599 4.3961 4.4270 4.4270 4.4347
4.4347 4.4892 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551
6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0552 6.0552
8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210
8.1216 8.1223 9.6373 9.6386 9.6846 9.6984 9.6984 9.7022
9.7022 9.7327 22.3901 22.4635
--------------------------------------------------------------
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 -2.6863 XY 0.0000 YY -2.6863
XZ 0.0000 YZ 0.0000 ZZ -2.6985
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 -3.3554 XXXY 0.0000 XXYY -1.1185
XYYY 0.0000 YYYY -3.3554 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -10.8230 XYZZ 0.0000 YYZZ -10.8230
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -61.6373
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:032021FriJan2216:46:032021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.8\\HF=-0.999841757\\@
Total job time: 3.13s(wall), 2.49s(cpu)
Fri Jan 22 16:46:03 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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