sfBSE/output/H2/SF-CIS/h2_sf_cis_2,80.log
2021-01-21 18:12:22 +01:00

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Running Job 1 of 1 h2_2,80.inp
qchem h2_2,80.inp_38610.0 /mnt/beegfs/tmpdir/qchem38610/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,80.inp_38610.0 /mnt/beegfs/tmpdir/qchem38610/
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 Thu Dec 3 11:48:56 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38610//
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 2.80
$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 -1.4000000000
2 H 0.0000000000 0.0000000000 1.4000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.18899186 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) 2.800000
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 = -0.0000000042 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 0.1290298350 7.91e-04
2 24.8468078941 2.04e-01
3 24.7860168846 2.04e-01
4 24.7902068785 2.04e-01
5 24.7794277708 2.04e-01
6 24.7788995946 2.04e-01
7 24.7826241791 2.04e-01
8 24.7786776060 2.04e-01
9 24.7721374217 2.04e-01
10 24.8035083584 2.04e-01
11 24.8091844450 2.04e-01
12 24.8140854993 2.04e-01
13 24.8811542163 2.04e-01
14 24.9200541092 2.04e-01
15 25.0016756165 2.03e-01
16 25.1137822273 2.03e-01
17 -0.9796808753 2.30e-03
18 -0.9979591909 4.33e-04
19 -0.9987775839 6.24e-05
20 -0.9987979883 8.68e-06
21 -0.9987986429 1.99e-07
22 -0.9987986431 3.35e-08
23 -0.9987986431 6.67e-09
24 -0.9987986431 8.47e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.06s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9987986431
Total energy in the final basis set = -0.9987986431
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 0.094892 0.008327
2 0 20 0.006635 0.000680
3 2 18 0.000283 0.000035
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) = -0.0746
Total energy for state 1: -1.00153833 au
<S**2> : 0.0002
S( 1) --> S( 2) amplitude = 0.5608 alpha
S( 1) --> V( 2) amplitude = 0.2910 alpha
S( 2) --> S( 1) amplitude = 0.6958 alpha
S( 2) --> V( 1) amplitude = -0.3155 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99879864 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6334 alpha
S( 1) --> V( 1) amplitude = -0.2975 alpha
S( 2) --> S( 2) amplitude = 0.6278 alpha
S( 2) --> V( 2) amplitude = 0.3153 alpha
Excited state 3: excitation energy (eV) = 9.7504
Total energy for state 3: -0.64047952 au
<S**2> : 0.2247
S( 1) --> S( 1) amplitude = 0.7303 alpha
S( 1) --> V( 3) amplitude = 0.1845 alpha
S( 2) --> S( 2) amplitude = -0.6464 alpha
Excited state 4: excitation energy (eV) = 9.8237
Total energy for state 4: -0.63778559 au
<S**2> : 0.2623
S( 1) --> S( 2) amplitude = -0.6559 alpha
S( 1) --> V( 2) amplitude = -0.1791 alpha
S( 2) --> S( 1) amplitude = 0.6923 alpha
S( 2) --> V( 3) amplitude = 0.1878 alpha
Excited state 5: excitation energy (eV) = 12.8973
Total energy for state 5: -0.52483192 au
<S**2> : 0.9968
S( 1) --> S( 1) amplitude = -0.2367 alpha
S( 1) --> V( 1) amplitude = -0.5790 alpha
S( 2) --> S( 2) amplitude = -0.3862 alpha
S( 2) --> V( 2) amplitude = 0.6534 alpha
Excited state 6: excitation energy (eV) = 12.9922
Total energy for state 6: -0.52134331 au
<S**2> : 0.9596
S( 1) --> S( 2) amplitude = 0.4511 alpha
S( 1) --> V( 2) amplitude = -0.5288 alpha
S( 2) --> S( 1) amplitude = 0.1765 alpha
S( 2) --> V( 1) amplitude = 0.6693 alpha
Excited state 7: excitation energy (eV) = 16.0378
Total energy for state 7: -0.40942014 au
<S**2> : 0.9129
S( 1) --> S( 2) amplitude = 0.2047 alpha
S( 1) --> V( 8) amplitude = -0.3371 alpha
S( 2) --> V( 3) amplitude = 0.8960 alpha
Excited state 8: excitation energy (eV) = 16.1315
Total energy for state 8: -0.40597726 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5835 alpha
S( 2) --> V( 5) amplitude = 0.8075 alpha
Excited state 9: excitation energy (eV) = 16.1315
Total energy for state 9: -0.40597726 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5835 alpha
S( 2) --> V( 4) amplitude = 0.8075 alpha
Excited state 10: excitation energy (eV) = 16.2988
Total energy for state 10: -0.39982781 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7276 alpha
S( 2) --> V( 7) amplitude = 0.6805 alpha
Excited state 11: excitation energy (eV) = 16.2988
Total energy for state 11: -0.39982781 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7276 alpha
S( 2) --> V( 6) amplitude = 0.6805 alpha
Excited state 12: excitation energy (eV) = 16.6406
Total energy for state 12: -0.38726767 au
<S**2> : 0.9161
S( 1) --> V( 1) amplitude = 0.1551 alpha
S( 1) --> V( 3) amplitude = 0.8751 alpha
S( 2) --> S( 2) amplitude = 0.1858 alpha
S( 2) --> V( 8) amplitude = -0.3904 alpha
Excited state 13: excitation energy (eV) = 18.8301
Total energy for state 13: -0.30680558 au
<S**2> : 0.8829
S( 1) --> V( 1) amplitude = 0.7297 alpha
S( 1) --> V( 3) amplitude = -0.1822 alpha
S( 2) --> V( 2) amplitude = 0.6536 alpha
Excited state 14: excitation energy (eV) = 18.8790
Total energy for state 14: -0.30500841 au
<S**2> : 0.8854
S( 1) --> V( 2) amplitude = 0.7505 alpha
S( 2) --> V( 1) amplitude = 0.6299 alpha
S( 2) --> V( 3) amplitude = -0.1702 alpha
Excited state 15: excitation energy (eV) = 23.5145
Total energy for state 15: -0.13465835 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6838 alpha
S( 2) --> V( 7) amplitude = 0.7294 alpha
Excited state 16: excitation energy (eV) = 23.5145
Total energy for state 16: -0.13465835 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6838 alpha
S( 2) --> V( 6) amplitude = 0.7294 alpha
Excited state 17: excitation energy (eV) = 23.7169
Total energy for state 17: -0.12721701 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8089 alpha
S( 2) --> V( 5) amplitude = -0.5872 alpha
Excited state 18: excitation energy (eV) = 23.7169
Total energy for state 18: -0.12721701 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8089 alpha
S( 2) --> V( 4) amplitude = -0.5872 alpha
Excited state 19: excitation energy (eV) = 25.4535
Total energy for state 19: -0.06339825 au
<S**2> : 0.9925
S( 1) --> V( 3) amplitude = 0.3927 alpha
S( 2) --> V( 8) amplitude = 0.9095 alpha
Excited state 20: excitation energy (eV) = 26.1924
Total energy for state 20: -0.03624471 au
<S**2> : 0.9926
S( 1) --> V( 8) amplitude = 0.9305 alpha
S( 2) --> V( 3) amplitude = 0.3365 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.03s
System time 0.00s
Wall time 4.95s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5175 -0.4830
-- Virtual --
0.2417 0.2597 0.3938 0.4518 0.4518 0.5055 0.5055 0.6635
1.0812 1.1649 1.7944 1.7944 1.8087 1.8544 1.8544 1.8698
2.0619 2.0619 2.0664 2.0678 2.0678 2.0691 2.0691 2.0842
2.0842 2.2839 3.0394 3.0989 4.4107 4.4107 4.4578 4.4578
4.4997 4.5287 6.0557 6.0557 6.0557 6.0557 6.0558 6.0558
6.0558 6.0558 6.0558 6.0558 6.0560 6.0560 6.0592 6.0648
8.1051 8.1163 8.1163 8.1216 8.1216 8.1224 8.1224 8.1291
8.1291 8.1931 9.6276 9.6662 9.6925 9.6925 9.7134 9.7134
9.7438 9.7476 22.3793 22.6003
--------------------------------------------------------------
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 -2.6698 XY -0.0000 YY -2.6698
XZ -0.0000 YZ 0.0000 ZZ -2.8007
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 -3.3109 XXXY -0.0000 XXYY -1.1036
XYYY -0.0000 YYYY -3.3109 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -6.4122 XYZZ -0.0000 YYZZ -6.4122
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.4655
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:042020ThuDec311:49:042020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.8\\HF=-0.998798643\\@
Total job time: 8.09s(wall), 3.21s(cpu)
Thu Dec 3 11:49:04 2020
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* Thank you very much for using Q-Chem. Have a nice day. *
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