sfBSE/output/H2/SF-CIS/h2_sf_cis_2.75.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_2.75.inp
qchem h2_2.75.inp_48526.0 /mnt/beegfs/tmpdir/qchem48526/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.75.inp_48526.0 /mnt/beegfs/tmpdir/qchem48526/
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 16:44:40 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48526//
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 2.75
$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 -1.3750000000
2 H 0.0000000000 0.0000000000 1.3750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.19242808 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) 2.750000
A cutoff of 1.0D-12 yielded 204 shell pairs
There are 2625 function pairs
Smallest overlap matrix eigenvalue = 1.74E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000041 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 0.1321683243 7.94e-04
2 24.8921519926 2.04e-01
3 24.8312510690 2.04e-01
4 24.8355065800 2.04e-01
5 24.8244841550 2.04e-01
6 24.8239875050 2.04e-01
7 24.8277668356 2.04e-01
8 24.8243815728 2.04e-01
9 24.8183052008 2.04e-01
10 24.8484140244 2.04e-01
11 24.8541443854 2.04e-01
12 24.8581850637 2.04e-01
13 24.9286485982 2.04e-01
14 24.9686561720 2.04e-01
15 25.0531311565 2.04e-01
16 25.1673286796 2.03e-01
17 -0.9769412897 2.54e-03
18 -0.9979758279 3.64e-04
19 -0.9986090400 5.79e-05
20 -0.9986262075 7.07e-06
21 -0.9986265817 2.83e-07
22 -0.9986265821 2.74e-08
23 -0.9986265821 4.10e-09
24 -0.9986265821 8.37e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.09s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9986265821
Total energy in the final basis set = -0.9986265821
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 0.095588 0.008335
2 0 20 0.006729 0.000707
3 2 18 0.000288 0.000036
4 20 0 0.000004 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0866
Total energy for state 1: -1.00180776 au
<S**2> : 0.0003
S( 1) --> S( 2) amplitude = -0.5546 alpha
S( 1) --> V( 2) amplitude = 0.2909 alpha
S( 2) --> S( 1) amplitude = 0.7012 alpha
S( 2) --> V( 1) amplitude = 0.3131 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99862658 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6343 alpha
S( 1) --> V( 1) amplitude = 0.2944 alpha
S( 2) --> S( 2) amplitude = -0.6268 alpha
S( 2) --> V( 2) amplitude = 0.3172 alpha
Excited state 3: excitation energy (eV) = 9.6877
Total energy for state 3: -0.64260991 au
<S**2> : 0.2196
S( 1) --> S( 1) amplitude = 0.7271 alpha
S( 1) --> V( 3) amplitude = 0.1864 alpha
S( 2) --> S( 2) amplitude = 0.6503 alpha
Excited state 4: excitation energy (eV) = 9.7773
Total energy for state 4: -0.63931635 au
<S**2> : 0.2584
S( 1) --> S( 2) amplitude = 0.6610 alpha
S( 1) --> V( 2) amplitude = -0.1833 alpha
S( 2) --> S( 1) amplitude = 0.6861 alpha
S( 2) --> V( 3) amplitude = 0.1928 alpha
Excited state 5: excitation energy (eV) = 12.8826
Total energy for state 5: -0.52520031 au
<S**2> : 0.9981
S( 1) --> S( 1) amplitude = -0.2439 alpha
S( 1) --> V( 1) amplitude = 0.5779 alpha
S( 2) --> S( 2) amplitude = 0.3796 alpha
S( 2) --> V( 2) amplitude = 0.6561 alpha
Excited state 6: excitation energy (eV) = 12.9734
Total energy for state 6: -0.52186405 au
<S**2> : 0.9613
S( 1) --> S( 2) amplitude = 0.4466 alpha
S( 1) --> V( 2) amplitude = 0.5211 alpha
S( 2) --> S( 1) amplitude = -0.1802 alpha
S( 2) --> V( 1) amplitude = 0.6778 alpha
Excited state 7: excitation energy (eV) = 16.0801
Total energy for state 7: -0.40769378 au
<S**2> : 0.9151
S( 1) --> S( 2) amplitude = -0.2123 alpha
S( 1) --> V( 8) amplitude = -0.3262 alpha
S( 2) --> V( 3) amplitude = 0.9043 alpha
Excited state 8: excitation energy (eV) = 16.1005
Total energy for state 8: -0.40694225 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.5720 alpha
S( 2) --> V( 5) amplitude = 0.8158 alpha
Excited state 9: excitation energy (eV) = 16.1005
Total energy for state 9: -0.40694224 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.5720 alpha
S( 2) --> V( 4) amplitude = 0.8158 alpha
Excited state 10: excitation energy (eV) = 16.2976
Total energy for state 10: -0.39969952 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7308 alpha
S( 2) --> V( 7) amplitude = -0.6770 alpha
Excited state 11: excitation energy (eV) = 16.2976
Total energy for state 11: -0.39969952 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7308 alpha
S( 2) --> V( 6) amplitude = -0.6770 alpha
Excited state 12: excitation energy (eV) = 16.7400
Total energy for state 12: -0.38344124 au
<S**2> : 0.9214
S( 1) --> V( 3) amplitude = 0.8858 alpha
S( 2) --> S( 2) amplitude = -0.1891 alpha
S( 2) --> V( 8) amplitude = -0.3829 alpha
Excited state 13: excitation energy (eV) = 18.7340
Total energy for state 13: -0.31016394 au
<S**2> : 0.8811
S( 1) --> V( 1) amplitude = 0.7397 alpha
S( 2) --> V( 2) amplitude = -0.6529 alpha
Excited state 14: excitation energy (eV) = 18.7952
Total energy for state 14: -0.30791667 au
<S**2> : 0.8852
S( 1) --> V( 2) amplitude = 0.7571 alpha
S( 2) --> V( 1) amplitude = -0.6291 alpha
Excited state 15: excitation energy (eV) = 23.4387
Total energy for state 15: -0.13727112 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6804 alpha
S( 2) --> V( 7) amplitude = 0.7325 alpha
Excited state 16: excitation energy (eV) = 23.4387
Total energy for state 16: -0.13727112 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6804 alpha
S( 2) --> V( 6) amplitude = 0.7325 alpha
Excited state 17: excitation energy (eV) = 23.6772
Total energy for state 17: -0.12850670 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8170 alpha
S( 2) --> V( 5) amplitude = 0.5758 alpha
Excited state 18: excitation energy (eV) = 23.6772
Total energy for state 18: -0.12850670 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8170 alpha
S( 2) --> V( 4) amplitude = 0.5758 alpha
Excited state 19: excitation energy (eV) = 25.5562
Total energy for state 19: -0.05945231 au
<S**2> : 0.9927
S( 1) --> V( 3) amplitude = 0.3839 alpha
S( 2) --> V( 8) amplitude = 0.9123 alpha
Excited state 20: excitation energy (eV) = 26.3676
Total energy for state 20: -0.02963332 au
<S**2> : 0.9928
S( 1) --> V( 8) amplitude = 0.9332 alpha
S( 2) --> V( 3) amplitude = 0.3253 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.96s
System time 0.00s
Wall time 1.23s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5189 -0.4816
-- Virtual --
0.2424 0.2595 0.3941 0.4496 0.4496 0.5079 0.5079 0.6721
1.0789 1.1672 1.7932 1.7932 1.8218 1.8546 1.8546 1.8585
2.0602 2.0602 2.0633 2.0676 2.0676 2.0694 2.0694 2.0887
2.0887 2.3100 3.0456 3.0978 4.4115 4.4115 4.4581 4.4581
4.5163 4.5204 6.0558 6.0558 6.0558 6.0558 6.0559 6.0559
6.0559 6.0559 6.0559 6.0559 6.0562 6.0562 6.0602 6.0677
8.1009 8.1148 8.1148 8.1216 8.1216 8.1226 8.1226 8.1314
8.1314 8.2099 9.6305 9.6640 9.6932 9.6932 9.7135 9.7135
9.7432 9.7561 22.4253 22.5847
--------------------------------------------------------------
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 -2.6675 XY -0.0000 YY -2.6675
XZ -0.0000 YZ -0.0000 ZZ -2.8126
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 -3.3048 XXXY -0.0000 XXYY -1.1016
XYYY -0.0000 YYYY -3.3048 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -6.2286 XYZZ -0.0000 YYZZ -6.2286
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.3917
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:432021FriJan2216:44:432021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.75\\HF=-0.998626582\\@
Total job time: 3.70s(wall), 3.17s(cpu)
Fri Jan 22 16:44:43 2021
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