sfBSE/output/H2/SF-CIS/h2_sf_cis_1.80.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_1.80.inp
qchem h2_1.80.inp_46767.0 /mnt/beegfs/tmpdir/qchem46767/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.80.inp_46767.0 /mnt/beegfs/tmpdir/qchem46767/
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 16:43:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem46767//
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 1.80
$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 -0.9000000000
2 H 0.0000000000 0.0000000000 0.9000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.29398734 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) 1.800000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.32E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000017 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 0.2249275304 8.85e-04
2 24.1126888056 2.01e-01
3 24.0381039311 2.01e-01
4 24.0354859567 2.01e-01
5 24.0392633876 2.01e-01
6 24.0384800811 2.01e-01
7 24.0412818030 2.01e-01
8 24.0271826237 2.01e-01
9 24.0310477187 2.01e-01
10 24.0354188308 2.01e-01
11 24.0349055030 2.01e-01
12 24.0430577412 2.01e-01
13 24.0288723275 2.01e-01
14 24.0268154450 2.01e-01
15 24.0272955334 2.01e-01
16 24.0278829664 2.01e-01
17 -0.8959590507 3.56e-03
18 -0.9734620968 1.09e-03
19 -0.9823611981 1.16e-04
20 -0.9824695939 1.62e-05
21 -0.9824718152 2.60e-06
22 -0.9824718585 1.43e-07
23 -0.9824718586 2.92e-08
24 -0.9824718586 5.45e-09
25 -0.9824718586 8.91e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.25s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9824718586
Total energy in the final basis set = -0.9824718586
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 0.112422 0.008484
2 0 20 0.011502 0.003487
3 1 19 0.000439 0.000067
4 16 4 0.000008 0.000001
5 20 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.2146
Total energy for state 1: -1.02710726 au
<S**2> : 0.0040
S( 1) --> S( 2) amplitude = 0.3336 alpha
S( 1) --> V( 2) amplitude = 0.2489 alpha
S( 2) --> S( 1) amplitude = 0.8491 alpha
S( 2) --> V( 1) amplitude = -0.3016 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.98247186 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6479 alpha
S( 1) --> V( 1) amplitude = -0.2661 alpha
S( 2) --> S( 2) amplitude = 0.5935 alpha
S( 2) --> V( 2) amplitude = 0.3742 alpha
Excited state 3: excitation energy (eV) = 8.1640
Total energy for state 3: -0.68245177 au
<S**2> : 0.1607
S( 1) --> S( 1) amplitude = -0.6476 alpha
S( 1) --> V( 1) amplitude = 0.1737 alpha
S( 2) --> S( 2) amplitude = 0.7215 alpha
Excited state 4: excitation energy (eV) = 9.6406
Total energy for state 4: -0.62818581 au
<S**2> : 0.2662
S( 1) --> S( 2) amplitude = 0.7101 alpha
S( 1) --> V( 2) amplitude = 0.3485 alpha
S( 2) --> S( 1) amplitude = -0.5021 alpha
S( 2) --> V( 1) amplitude = -0.2673 alpha
S( 2) --> V( 5) amplitude = -0.1981 alpha
Excited state 5: excitation energy (eV) = 11.7187
Total energy for state 5: -0.55181903 au
<S**2> : 0.8814
S( 1) --> S( 2) amplitude = 0.4640 alpha
S( 2) --> S( 1) amplitude = 0.1592 alpha
S( 2) --> V( 1) amplitude = 0.8334 alpha
S( 2) --> V( 5) amplitude = -0.1737 alpha
Excited state 6: excitation energy (eV) = 12.5474
Total energy for state 6: -0.52136481 au
<S**2> : 0.9497
S( 1) --> S( 1) amplitude = -0.3595 alpha
S( 1) --> V( 1) amplitude = -0.4219 alpha
S( 2) --> S( 2) amplitude = -0.3068 alpha
S( 2) --> V( 2) amplitude = 0.7552 alpha
Excited state 7: excitation energy (eV) = 14.3147
Total energy for state 7: -0.45641457 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.2696 alpha
S( 2) --> V( 4) amplitude = 0.9602 alpha
Excited state 8: excitation energy (eV) = 14.3147
Total energy for state 8: -0.45641457 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.2696 alpha
S( 2) --> V( 3) amplitude = 0.9602 alpha
Excited state 9: excitation energy (eV) = 16.5386
Total energy for state 9: -0.37469022 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7769 alpha
S( 2) --> V( 7) amplitude = 0.6234 alpha
Excited state 10: excitation energy (eV) = 16.5386
Total energy for state 10: -0.37469022 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7769 alpha
S( 2) --> V( 6) amplitude = -0.6234 alpha
Excited state 11: excitation energy (eV) = 17.1193
Total energy for state 11: -0.35334849 au
<S**2> : 0.9619
S( 1) --> S( 1) amplitude = 0.1733 alpha
S( 1) --> V( 1) amplitude = 0.8180 alpha
S( 1) --> V( 5) amplitude = -0.1892 alpha
S( 2) --> V( 2) amplitude = 0.4886 alpha
Excited state 12: excitation energy (eV) = 17.5414
Total energy for state 12: -0.33783790 au
<S**2> : 0.9742
S( 1) --> S( 2) amplitude = 0.3588 alpha
S( 1) --> V( 2) amplitude = -0.2940 alpha
S( 2) --> V( 5) amplitude = 0.8665 alpha
Excited state 13: excitation energy (eV) = 18.5482
Total energy for state 13: -0.30083704 au
<S**2> : 0.8892
S( 1) --> S( 2) amplitude = -0.1993 alpha
S( 1) --> V( 2) amplitude = 0.8165 alpha
S( 1) --> V( 8) amplitude = -0.1524 alpha
S( 2) --> V( 1) amplitude = 0.3552 alpha
S( 2) --> V( 5) amplitude = 0.3682 alpha
Excited state 14: excitation energy (eV) = 21.0231
Total energy for state 14: -0.20988661 au
<S**2> : 0.9414
S( 1) --> V( 1) amplitude = 0.1843 alpha
S( 1) --> V( 5) amplitude = 0.8945 alpha
S( 2) --> V( 8) amplitude = -0.3593 alpha
Excited state 15: excitation energy (eV) = 22.0054
Total energy for state 15: -0.17379005 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6260 alpha
S( 2) --> V( 7) amplitude = 0.7780 alpha
Excited state 16: excitation energy (eV) = 22.0054
Total energy for state 16: -0.17379005 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6260 alpha
S( 2) --> V( 6) amplitude = 0.7780 alpha
Excited state 17: excitation energy (eV) = 24.5975
Total energy for state 17: -0.07852956 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9586 alpha
S( 2) --> V( 4) amplitude = -0.2736 alpha
Excited state 18: excitation energy (eV) = 24.5975
Total energy for state 18: -0.07852955 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9586 alpha
S( 2) --> V( 3) amplitude = 0.2736 alpha
Excited state 19: excitation energy (eV) = 27.9712
Total energy for state 19: 0.04544965 au
<S**2> : 0.9983
S( 1) --> V( 5) amplitude = 0.3469 alpha
S( 2) --> V( 8) amplitude = 0.9115 alpha
Excited state 20: excitation energy (eV) = 31.3145
Total energy for state 20: 0.16831356 au
<S**2> : 0.9969
S( 1) --> V( 2) amplitude = 0.1712 alpha
S( 1) --> V( 8) amplitude = 0.8614 alpha
S( 1) --> V( 10) amplitude = 0.1513 alpha
S( 2) --> V( 9) amplitude = 0.4158 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
Wall time 1.50s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5779 -0.4272
-- Virtual --
0.2324 0.2616 0.4057 0.4057 0.4897 0.5804 0.5804 0.8530
1.1226 1.1766 1.5823 1.7905 1.7905 1.8673 1.8673 1.8699
1.8699 2.0075 2.0075 2.0808 2.1245 2.1245 2.2742 2.4567
2.4567 3.0170 3.0614 3.2139 4.3730 4.3730 4.5065 4.5065
4.5099 4.7071 5.8938 5.8938 5.9599 6.0083 6.0083 6.0511
6.0511 6.0580 6.0580 6.0991 6.0991 6.2986 6.2986 6.8338
8.0405 8.0405 8.0874 8.0874 8.1635 8.1635 8.3209 8.4205
8.4205 9.1146 9.6198 9.6924 9.6924 9.6936 9.7353 9.7353
9.9452 9.9613 22.6666 23.1475
--------------------------------------------------------------
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 -2.5664 XY 0.0000 YY -2.5664
XZ -0.0000 YZ -0.0000 ZZ -3.3760
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 -3.0593 XXXY 0.0000 XXYY -1.0198
XYYY 0.0000 YYYY -3.0593 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.5243 XYZZ 0.0000 YYZZ -3.5243
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.9212
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:202021FriJan2216:43:202021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.8\\HF=-0.982471859\\@
Total job time: 4.17s(wall), 3.59s(cpu)
Fri Jan 22 16:43:20 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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