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

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Running Job 1 of 1 h2_3.00.inp
qchem h2_3.00.inp_48898.0 /mnt/beegfs/tmpdir/qchem48898/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.00.inp_48898.0 /mnt/beegfs/tmpdir/qchem48898/
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 16:44:59 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48898//
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 3.00
$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 -1.5000000000
2 H 0.0000000000 0.0000000000 1.5000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.17639240 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) 3.000000
A cutoff of 1.0D-12 yielded 199 shell pairs
There are 2533 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 = -0.0000000005 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 0.1175220424 7.79e-04
2 24.7595593545 2.03e-01
3 24.6991835472 2.03e-01
4 24.7032765193 2.03e-01
5 24.6928997453 2.03e-01
6 24.6921853359 2.03e-01
7 24.6961720379 2.03e-01
8 24.6910467306 2.03e-01
9 24.6805079970 2.03e-01
10 24.7327951335 2.03e-01
11 24.7436840110 2.03e-01
12 24.7541763937 2.03e-01
13 24.8325917256 2.03e-01
14 24.8647177271 2.03e-01
15 24.8994209207 2.03e-01
16 25.0141567735 2.03e-01
17 -0.9803074856 2.21e-03
18 -0.9980639824 5.10e-04
19 -0.9992538529 6.75e-05
20 -0.9992858839 1.15e-05
21 -0.9992871361 1.32e-07
22 -0.9992871362 2.08e-08
23 -0.9992871362 5.44e-09
24 -0.9992871362 2.94e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.98s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9992871362
Total energy in the final basis set = -0.9992871362
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 0.092661 0.008295
2 0 20 0.006314 0.000599
3 2 18 0.000263 0.000029
4 20 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0407
Total energy for state 1: -1.00078415 au
<S**2> : 0.0001
S( 1) --> S( 2) amplitude = -0.5812 alpha
S( 1) --> V( 2) amplitude = -0.2908 alpha
S( 2) --> S( 1) amplitude = 0.6769 alpha
S( 2) --> V( 1) amplitude = -0.3246 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99928714 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = -0.6301 alpha
S( 1) --> V( 1) amplitude = 0.3094 alpha
S( 2) --> S( 2) amplitude = 0.6309 alpha
S( 2) --> V( 2) amplitude = 0.3083 alpha
Excited state 3: excitation energy (eV) = 9.9922
Total energy for state 3: -0.63208027 au
<S**2> : 0.2451
S( 1) --> S( 1) amplitude = 0.7423 alpha
S( 1) --> V( 3) amplitude = 0.1658 alpha
S( 2) --> S( 2) amplitude = 0.6310 alpha
Excited state 4: excitation energy (eV) = 10.0196
Total energy for state 4: -0.63107410 au
<S**2> : 0.2783
S( 1) --> S( 2) amplitude = 0.6361 alpha
S( 1) --> V( 2) amplitude = 0.1664 alpha
S( 2) --> S( 1) amplitude = 0.7141 alpha
S( 2) --> V( 1) amplitude = 0.1685 alpha
S( 2) --> V( 3) amplitude = 0.1583 alpha
Excited state 5: excitation energy (eV) = 12.9451
Total energy for state 5: -0.52356291 au
<S**2> : 0.9876
S( 1) --> S( 1) amplitude = 0.2077 alpha
S( 1) --> V( 1) amplitude = 0.5798 alpha
S( 2) --> S( 2) amplitude = -0.4142 alpha
S( 2) --> V( 2) amplitude = 0.6405 alpha
Excited state 6: excitation energy (eV) = 13.0396
Total energy for state 6: -0.52009122 au
<S**2> : 0.9497
S( 1) --> S( 2) amplitude = -0.4702 alpha
S( 1) --> V( 2) amplitude = 0.5487 alpha
S( 2) --> S( 1) amplitude = 0.1597 alpha
S( 2) --> V( 1) amplitude = 0.6401 alpha
Excited state 7: excitation energy (eV) = 15.9414
Total energy for state 7: -0.41345293 au
<S**2> : 0.9077
S( 1) --> S( 2) amplitude = -0.1712 alpha
S( 1) --> V( 2) amplitude = -0.1988 alpha
S( 1) --> V( 8) amplitude = 0.3821 alpha
S( 2) --> V( 1) amplitude = 0.2534 alpha
S( 2) --> V( 3) amplitude = 0.8430 alpha
Excited state 8: excitation energy (eV) = 16.2198
Total energy for state 8: -0.40322116 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6223 alpha
S( 2) --> V( 4) amplitude = 0.7779 alpha
Excited state 9: excitation energy (eV) = 16.2198
Total energy for state 9: -0.40322116 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6223 alpha
S( 2) --> V( 5) amplitude = 0.7779 alpha
Excited state 10: excitation energy (eV) = 16.3033
Total energy for state 10: -0.40015136 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7163 alpha
S( 2) --> V( 6) amplitude = 0.6923 alpha
Excited state 11: excitation energy (eV) = 16.3033
Total energy for state 11: -0.40015136 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7163 alpha
S( 2) --> V( 7) amplitude = -0.6923 alpha
Excited state 12: excitation energy (eV) = 16.3437
Total energy for state 12: -0.39866676 au
<S**2> : 0.9027
S( 1) --> V( 1) amplitude = 0.2924 alpha
S( 1) --> V( 3) amplitude = 0.8121 alpha
S( 2) --> S( 2) amplitude = -0.1680 alpha
S( 2) --> V( 2) amplitude = -0.1902 alpha
S( 2) --> V( 8) amplitude = 0.4235 alpha
Excited state 13: excitation energy (eV) = 19.2236
Total energy for state 13: -0.29283441 au
<S**2> : 0.8854
S( 1) --> V( 1) amplitude = 0.6715 alpha
S( 1) --> V( 3) amplitude = -0.3320 alpha
S( 2) --> V( 2) amplitude = -0.6521 alpha
Excited state 14: excitation energy (eV) = 19.2381
Total energy for state 14: -0.29230031 au
<S**2> : 0.8853
S( 1) --> V( 2) amplitude = 0.7242 alpha
S( 2) --> V( 1) amplitude = -0.6073 alpha
S( 2) --> V( 3) amplitude = 0.3109 alpha
Excited state 15: excitation energy (eV) = 23.8041
Total energy for state 15: -0.12450331 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6955 alpha
S( 2) --> V( 6) amplitude = 0.7184 alpha
Excited state 16: excitation energy (eV) = 23.8041
Total energy for state 16: -0.12450331 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6955 alpha
S( 2) --> V( 7) amplitude = 0.7184 alpha
Excited state 17: excitation energy (eV) = 23.9051
Total energy for state 17: -0.12079139 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7797 alpha
S( 2) --> V( 4) amplitude = -0.6258 alpha
Excited state 18: excitation energy (eV) = 23.9051
Total energy for state 18: -0.12079139 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7797 alpha
S( 2) --> V( 5) amplitude = 0.6258 alpha
Excited state 19: excitation energy (eV) = 25.0809
Total energy for state 19: -0.07758092 au
<S**2> : 0.9920
S( 1) --> V( 3) amplitude = -0.4337 alpha
S( 2) --> V( 8) amplitude = 0.8930 alpha
Excited state 20: excitation energy (eV) = 25.5703
Total energy for state 20: -0.05959530 au
<S**2> : 0.9919
S( 1) --> V( 8) amplitude = 0.9143 alpha
S( 2) --> V( 3) amplitude = -0.3842 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.97s
System time 0.00s
Wall time 1.25s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5128 -0.4874
-- Virtual --
0.2378 0.2606 0.3994 0.4600 0.4600 0.4969 0.4969 0.6295
1.0950 1.1529 1.7684 1.8008 1.8008 1.8503 1.8503 1.9155
2.0659 2.0659 2.0682 2.0682 2.0686 2.0686 2.0706 2.0736
2.0736 2.1933 3.0252 3.0979 4.4108 4.4108 4.4304 4.4545
4.4545 4.5646 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555
6.0555 6.0555 6.0556 6.0556 6.0556 6.0556 6.0566 6.0582
8.1155 8.1197 8.1197 8.1215 8.1215 8.1217 8.1217 8.1239
8.1239 8.1504 9.6185 9.6675 9.6914 9.6914 9.7100 9.7120
9.7120 9.7587 22.2292 22.6744
--------------------------------------------------------------
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 -2.6768 XY 0.0000 YY -2.6768
XZ -0.0000 YZ -0.0000 ZZ -2.7626
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 -3.3299 XXXY 0.0000 XXYY -1.1100
XYYY 0.0000 YYYY -3.3299 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -7.1830 XYZZ 0.0000 YYZZ -7.1830
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -39.9952
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:022021FriJan2216:45:022021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3\\HF=-0.999287136\\@
Total job time: 3.61s(wall), 3.07s(cpu)
Fri Jan 22 16:45:02 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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