sfBSE/output/H2/SF-CIS/h2_sf_cis_3.25.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_3.25.inp
qchem h2_3.25.inp_578.0 /mnt/beegfs/tmpdir/qchem578/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.25.inp_578.0 /mnt/beegfs/tmpdir/qchem578/
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 16:45:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem578//
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 3.25
$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 -1.6250000000
2 H 0.0000000000 0.0000000000 1.6250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.16282376 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) 3.250000
A cutoff of 1.0D-12 yielded 195 shell pairs
There are 2353 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.1051290277 7.68e-04
2 24.7541084709 2.03e-01
3 24.6940273594 2.03e-01
4 24.6981462409 2.03e-01
5 24.6877426900 2.03e-01
6 24.6867645689 2.03e-01
7 24.6914894094 2.03e-01
8 24.6864708454 2.03e-01
9 24.6789961281 2.03e-01
10 24.7638217745 2.03e-01
11 24.8262143564 2.03e-01
12 24.8577020464 2.03e-01
13 24.9906208289 2.03e-01
14 25.0028331532 2.03e-01
15 25.0207753888 2.03e-01
16 25.0196946293 2.03e-01
17 -0.9228760550 3.37e-03
18 -0.9880556474 1.24e-03
19 -0.9995334323 8.85e-05
20 -0.9996076145 8.74e-06
21 -0.9996082393 3.94e-07
22 -0.9996082400 4.78e-08
23 -0.9996082400 8.08e-09
24 -0.9996082400 3.05e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.83s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9996082400
Total energy in the final basis set = -0.9996082400
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 0.090778 0.008262
2 0 20 0.006049 0.000599
3 2 18 0.000232 0.000023
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0189
Total energy for state 1: -1.00030198 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.5995 alpha
S( 1) --> V( 2) amplitude = 0.2900 alpha
S( 2) --> S( 1) amplitude = 0.6582 alpha
S( 2) --> V( 1) amplitude = 0.3302 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99960825 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6259 alpha
S( 1) --> V( 1) amplitude = 0.3184 alpha
S( 2) --> S( 2) amplitude = 0.6336 alpha
S( 2) --> V( 2) amplitude = 0.3018 alpha
Excited state 3: excitation energy (eV) = 10.2771
Total energy for state 3: -0.62193107 au
<S**2> : 0.2969
S( 1) --> S( 2) amplitude = -0.6139 alpha
S( 1) --> V( 2) amplitude = -0.1587 alpha
S( 2) --> S( 1) amplitude = 0.7356 alpha
S( 2) --> V( 1) amplitude = -0.1976 alpha
Excited state 4: excitation energy (eV) = 10.2782
Total energy for state 4: -0.62189235 au
<S**2> : 0.2692
S( 1) --> S( 1) amplitude = 0.7551 alpha
S( 2) --> S( 2) amplitude = -0.6124 alpha
Excited state 5: excitation energy (eV) = 12.9644
Total energy for state 5: -0.52317577 au
<S**2> : 0.9684
S( 1) --> S( 1) amplitude = -0.1736 alpha
S( 1) --> V( 1) amplitude = 0.5835 alpha
S( 2) --> S( 2) amplitude = -0.4487 alpha
S( 2) --> V( 2) amplitude = 0.6178 alpha
Excited state 6: excitation energy (eV) = 13.0355
Total energy for state 6: -0.52056264 au
<S**2> : 0.9323
S( 1) --> S( 2) amplitude = -0.4923 alpha
S( 1) --> V( 2) amplitude = 0.5527 alpha
S( 2) --> V( 1) amplitude = 0.6213 alpha
S( 2) --> V( 3) amplitude = -0.1523 alpha
Excited state 7: excitation energy (eV) = 15.9483
Total energy for state 7: -0.41352082 au
<S**2> : 0.9104
S( 1) --> V( 2) amplitude = -0.2882 alpha
S( 1) --> V( 8) amplitude = -0.4394 alpha
S( 2) --> V( 1) amplitude = 0.3543 alpha
S( 2) --> V( 3) amplitude = 0.7557 alpha
Excited state 8: excitation energy (eV) = 16.1658
Total energy for state 8: -0.40552485 au
<S**2> : 0.9018
S( 1) --> V( 1) amplitude = 0.3908 alpha
S( 1) --> V( 3) amplitude = 0.7214 alpha
S( 2) --> V( 2) amplitude = -0.2761 alpha
S( 2) --> V( 8) amplitude = -0.4700 alpha
Excited state 9: excitation energy (eV) = 16.2745
Total energy for state 9: -0.40153024 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6559 alpha
S( 2) --> V( 4) amplitude = 0.7498 alpha
Excited state 10: excitation energy (eV) = 16.2745
Total energy for state 10: -0.40153024 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6559 alpha
S( 2) --> V( 5) amplitude = 0.7498 alpha
Excited state 11: excitation energy (eV) = 16.3066
Total energy for state 11: -0.40035326 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7066 alpha
S( 2) --> V( 6) amplitude = 0.7022 alpha
Excited state 12: excitation energy (eV) = 16.3066
Total energy for state 12: -0.40035326 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7066 alpha
S( 2) --> V( 7) amplitude = 0.7022 alpha
Excited state 13: excitation energy (eV) = 19.6631
Total energy for state 13: -0.27700439 au
<S**2> : 0.8807
S( 1) --> V( 1) amplitude = -0.5949 alpha
S( 1) --> V( 3) amplitude = 0.4364 alpha
S( 2) --> V( 2) amplitude = 0.6466 alpha
S( 2) --> V( 8) amplitude = -0.1802 alpha
Excited state 14: excitation energy (eV) = 19.6711
Total energy for state 14: -0.27670868 au
<S**2> : 0.8810
S( 1) --> V( 2) amplitude = 0.6952 alpha
S( 2) --> V( 1) amplitude = -0.5557 alpha
S( 2) --> V( 3) amplitude = 0.4262 alpha
Excited state 15: excitation energy (eV) = 24.1318
Total energy for state 15: -0.11278113 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.7052 alpha
S( 2) --> V( 6) amplitude = 0.7089 alpha
Excited state 16: excitation energy (eV) = 24.1318
Total energy for state 16: -0.11278113 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.7052 alpha
S( 2) --> V( 7) amplitude = 0.7089 alpha
Excited state 17: excitation energy (eV) = 24.1705
Total energy for state 17: -0.11135998 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7520 alpha
S( 2) --> V( 4) amplitude = -0.6590 alpha
Excited state 18: excitation energy (eV) = 24.1705
Total energy for state 18: -0.11135998 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7520 alpha
S( 2) --> V( 5) amplitude = -0.6590 alpha
Excited state 19: excitation energy (eV) = 24.7442
Total energy for state 19: -0.09027378 au
<S**2> : 0.9928
S( 1) --> V( 3) amplitude = 0.4984 alpha
S( 2) --> V( 8) amplitude = 0.8558 alpha
Excited state 20: excitation energy (eV) = 25.0026
Total energy for state 20: -0.08077950 au
<S**2> : 0.9922
S( 1) --> V( 8) amplitude = 0.8785 alpha
S( 2) --> V( 3) amplitude = 0.4555 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.85s
System time 0.00s
Wall time 1.47s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5086 -0.4914
-- Virtual --
0.2312 0.2615 0.4185 0.4677 0.4677 0.4890 0.4890 0.5885
1.1159 1.1376 1.7507 1.8096 1.8096 1.8419 1.8419 1.9416
2.0676 2.0676 2.0683 2.0683 2.0683 2.0683 2.0694 2.0694
2.0705 2.1154 3.0302 3.0857 4.3790 4.4159 4.4159 4.4471
4.4471 4.5689 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553
6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0555 6.0558
8.1205 8.1209 8.1209 8.1213 8.1213 8.1213 8.1213 8.1217
8.1217 8.1305 9.6203 9.6588 9.6814 9.6932 9.6932 9.7085
9.7085 9.7654 22.2044 22.6682
--------------------------------------------------------------
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 -2.6820 XY -0.0000 YY -2.6820
XZ -0.0000 YZ -0.0000 ZZ -2.7313
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 -3.3441 XXXY -0.0000 XXYY -1.1147
XYYY -0.0000 YYYY -3.3441 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -8.2259 XYZZ -0.0000 YYZZ -8.2259
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -46.1653
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:212021FriJan2216:45:212021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.25\\HF=-0.99960824\\@
Total job time: 4.10s(wall), 2.80s(cpu)
Fri Jan 22 16:45:21 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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