sfBSE/output/H2/SF-CIS/h2_sf_cis_0,55.log
2021-01-21 18:12:22 +01:00

408 lines
17 KiB
Plaintext

Running Job 1 of 1 h2_0,55.inp
qchem h2_0,55.inp_36030.0 /mnt/beegfs/tmpdir/qchem36030/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,55.inp_36030.0 /mnt/beegfs/tmpdir/qchem36030/
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 11:42:28 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36030//
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 0.55
$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 -0.2750000000
2 H 0.0000000000 0.0000000000 0.2750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.96214038 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) 0.550000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 9.95E-06
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000002 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 0.8348776682 1.48e-03
2 23.0731343162 1.75e-01
3 23.0715597658 1.75e-01
4 23.0712599588 1.75e-01
5 23.0709338572 1.75e-01
6 23.0699083065 1.75e-01
7 23.0710000529 1.75e-01
8 23.0711048279 1.75e-01
9 23.0706622353 1.75e-01
10 23.0710245448 1.75e-01
11 23.0710498758 1.75e-01
12 23.0711631968 1.75e-01
13 23.0711133109 1.75e-01
14 23.0712088008 1.75e-01
15 23.0711134140 1.75e-01
16 23.0715883639 1.75e-01
17 -0.6278806726 1.16e-03
18 -0.6327586900 2.70e-04
19 -0.6332285399 6.40e-05
20 -0.6332945347 2.74e-05
21 -0.6333171953 1.47e-05
22 -0.6333285062 7.53e-06
23 -0.6333325414 3.51e-07
24 -0.6333325463 5.38e-08
25 -0.6333325464 9.55e-09
26 -0.6333325464 9.45e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.36s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.6333325464
Total energy in the final basis set = -0.6333325464
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 0.110669 0.011104
2 0 20 0.007402 0.000973
3 0 20 0.000916 0.000346
4 18 2 0.000025 0.000012
5 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) = -12.3573
Total energy for state 1: -1.08745642 au
<S**2> : 0.0279
S( 2) --> S( 1) amplitude = 0.9943 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.63333254 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6862 alpha
S( 2) --> S( 2) amplitude = 0.6629 alpha
S( 2) --> V( 4) amplitude = 0.2400 alpha
Excited state 3: excitation energy (eV) = 2.0707
Total energy for state 3: -0.55723720 au
<S**2> : 0.0594
S( 1) --> S( 1) amplitude = -0.6569 alpha
S( 1) --> V( 1) amplitude = -0.1718 alpha
S( 2) --> S( 2) amplitude = 0.7239 alpha
Excited state 4: excitation energy (eV) = 2.6133
Total energy for state 4: -0.53729589 au
<S**2> : 0.9837
S( 2) --> V( 1) amplitude = 0.9915 alpha
Excited state 5: excitation energy (eV) = 6.7195
Total energy for state 5: -0.38639674 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9986 alpha
Excited state 6: excitation energy (eV) = 6.7195
Total energy for state 6: -0.38639674 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9986 alpha
Excited state 7: excitation energy (eV) = 10.2909
Total energy for state 7: -0.25514755 au
<S**2> : 0.9495
S( 1) --> S( 1) amplitude = -0.1541 alpha
S( 2) --> S( 2) amplitude = -0.1858 alpha
S( 2) --> V( 4) amplitude = 0.9661 alpha
Excited state 8: excitation energy (eV) = 15.7791
Total energy for state 8: -0.05346026 au
<S**2> : 0.9795
S( 2) --> V( 7) amplitude = 0.9857 alpha
Excited state 9: excitation energy (eV) = 15.9721
Total energy for state 9: -0.04636699 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 0.9948 alpha
Excited state 10: excitation energy (eV) = 15.9721
Total energy for state 10: -0.04636699 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 0.9948 alpha
Excited state 11: excitation energy (eV) = 21.4776
Total energy for state 11: 0.15595347 au
<S**2> : 0.9840
S( 2) --> V( 8) amplitude = 0.9912 alpha
Excited state 12: excitation energy (eV) = 23.8058
Total energy for state 12: 0.24151488 au
<S**2> : 0.0509
S( 1) --> S( 2) amplitude = 0.8654 alpha
S( 1) --> V( 4) amplitude = 0.4510 alpha
Excited state 13: excitation energy (eV) = 24.4590
Total energy for state 13: 0.26551935 au
<S**2> : 0.9993
S( 1) --> V( 1) amplitude = -0.1881 alpha
S( 2) --> V( 9) amplitude = 0.9756 alpha
Excited state 14: excitation energy (eV) = 25.3921
Total energy for state 14: 0.29981031 au
<S**2> : 0.9987
S( 1) --> S( 1) amplitude = -0.2456 alpha
S( 1) --> V( 1) amplitude = 0.9225 alpha
S( 1) --> V( 8) amplitude = -0.1705 alpha
S( 2) --> V( 9) amplitude = 0.2004 alpha
Excited state 15: excitation energy (eV) = 27.2210
Total energy for state 15: 0.36702001 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9854 alpha
Excited state 16: excitation energy (eV) = 27.2210
Total energy for state 16: 0.36702001 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9854 alpha
Excited state 17: excitation energy (eV) = 31.9903
Total energy for state 17: 0.54228826 au
<S**2> : 0.9778
S( 1) --> S( 2) amplitude = -0.4789 alpha
S( 1) --> V( 4) amplitude = 0.8513 alpha
S( 1) --> V( 10) amplitude = 0.1848 alpha
Excited state 18: excitation energy (eV) = 33.1259
Total energy for state 18: 0.58402200 au
<S**2> : 0.9957
S( 2) --> V( 10) amplitude = 0.9859 alpha
Excited state 19: excitation energy (eV) = 38.1716
Total energy for state 19: 0.76944911 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.2042 alpha
S( 2) --> V( 12) amplitude = 0.9763 alpha
Excited state 20: excitation energy (eV) = 38.1716
Total energy for state 20: 0.76944911 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.2042 alpha
S( 2) --> V( 11) amplitude = 0.9763 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
Wall time 6.18s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-1.0689 -0.1659
-- Virtual --
0.1171 0.3464 0.3464 0.3843 0.6641 0.6905 0.6905 0.8655
1.0064 1.3001 1.5075 1.5075 1.7923 1.7923 1.9923 2.0843
2.0843 2.4224 2.4224 2.4712 2.4712 2.6331 2.6512 3.0477
3.4631 3.5118 3.5118 3.9434 3.9434 4.6673 5.2657 5.2657
5.2939 5.4776 5.4776 6.4795 6.4795 6.8102 6.8102 6.8441
6.8441 6.8890 7.0743 7.2035 7.2035 7.2257 7.2257 7.6169
7.6169 8.5475 8.7145 8.7145 9.0091 9.2813 9.7830 9.7830
10.0372 10.0372 10.5155 10.5155 10.7453 13.4076 13.4273 14.4463
14.4463 17.8184 26.9451 32.6092
--------------------------------------------------------------
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 -3.3507 XY 0.0000 YY -3.3507
XZ 0.0000 YZ 0.0000 ZZ -8.5972
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 -6.0382 XXXY 0.0000 XXYY -2.0127
XYYY 0.0000 YYYY -6.0382 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -5.9732 XYZZ 0.0000 YYZZ -5.9732
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.4235
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:42:402020ThuDec311:42:402020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.55\\HF=-0.633332546\\@
Total job time: 11.82s(wall), 3.71s(cpu)
Thu Dec 3 11:42:40 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************