sfBSE/output/H2/SF-CIS/h2_sf_cis_2.35.log
2021-01-22 16:55:53 +01:00

429 lines
18 KiB
Plaintext

Running Job 1 of 1 h2_2.35.inp
qchem h2_2.35.inp_47938.0 /mnt/beegfs/tmpdir/qchem47938/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.35.inp_47938.0 /mnt/beegfs/tmpdir/qchem47938/
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 16:44:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem47938//
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 2.35
$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 -1.1750000000
2 H 0.0000000000 0.0000000000 1.1750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.22518179 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) 2.350000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.72E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000030 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 0.1620841067 8.23e-04
2 25.4185284795 2.03e-01
3 25.3578291309 2.03e-01
4 25.3624655393 2.03e-01
5 25.3497937412 2.03e-01
6 25.3496832162 2.03e-01
7 25.3550142047 2.03e-01
8 25.3553327672 2.03e-01
9 25.3342711196 2.03e-01
10 25.3467369739 2.03e-01
11 25.3603372780 2.03e-01
12 25.3521926807 2.03e-01
13 25.3626232783 2.03e-01
14 25.3674519504 2.03e-01
15 25.3635039404 2.03e-01
16 25.3664602077 2.03e-01
17 -0.9751566623 2.93e-03
18 -0.9952465555 4.15e-04
19 -0.9959101743 4.76e-05
20 -0.9959288763 7.23e-06
21 -0.9959292714 1.25e-06
22 -0.9959292796 1.04e-07
23 -0.9959292797 2.72e-08
24 -0.9959292797 1.86e-09
25 -0.9959292797 2.68e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9959292797
Total energy in the final basis set = -0.9959292797
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 0.103522 0.008397
2 0 20 0.007822 0.000961
3 0 20 0.000347 0.000044
4 20 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.2777
Total energy for state 1: -1.00613509 au
<S**2> : 0.0009
S( 1) --> S( 2) amplitude = -0.4874 alpha
S( 1) --> V( 2) amplitude = 0.2855 alpha
S( 2) --> S( 1) amplitude = 0.7545 alpha
S( 2) --> V( 1) amplitude = -0.3025 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99592928 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6408 alpha
S( 1) --> V( 1) amplitude = -0.2767 alpha
S( 2) --> S( 2) amplitude = -0.6165 alpha
S( 2) --> V( 2) amplitude = 0.3370 alpha
Excited state 3: excitation energy (eV) = 9.1431
Total energy for state 3: -0.65992834 au
<S**2> : 0.1826
S( 1) --> S( 1) amplitude = 0.6983 alpha
S( 1) --> V( 5) amplitude = 0.1794 alpha
S( 2) --> S( 2) amplitude = 0.6813 alpha
Excited state 4: excitation energy (eV) = 9.4851
Total energy for state 4: -0.64735783 au
<S**2> : 0.2305
S( 1) --> S( 2) amplitude = 0.7030 alpha
S( 1) --> V( 2) amplitude = -0.2328 alpha
S( 2) --> S( 1) amplitude = 0.6233 alpha
S( 2) --> V( 5) amplitude = 0.2089 alpha
Excited state 5: excitation energy (eV) = 12.7193
Total energy for state 5: -0.52850502 au
<S**2> : 0.9621
S( 1) --> S( 2) amplitude = -0.4208 alpha
S( 1) --> V( 2) amplitude = -0.4191 alpha
S( 2) --> S( 1) amplitude = 0.1989 alpha
S( 2) --> V( 1) amplitude = 0.7550 alpha
Excited state 6: excitation energy (eV) = 12.7608
Total energy for state 6: -0.52698009 au
<S**2> : 0.9961
S( 1) --> S( 1) amplitude = -0.2983 alpha
S( 1) --> V( 1) amplitude = -0.5497 alpha
S( 2) --> S( 2) amplitude = 0.3373 alpha
S( 2) --> V( 2) amplitude = 0.6820 alpha
Excited state 7: excitation energy (eV) = 15.6695
Total energy for state 7: -0.42008394 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.4554 alpha
S( 2) --> V( 4) amplitude = 0.8866 alpha
Excited state 8: excitation energy (eV) = 15.6695
Total energy for state 8: -0.42008394 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.4554 alpha
S( 2) --> V( 3) amplitude = 0.8866 alpha
Excited state 9: excitation energy (eV) = 16.3050
Total energy for state 9: -0.39673009 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7593 alpha
S( 2) --> V( 7) amplitude = 0.6450 alpha
Excited state 10: excitation energy (eV) = 16.3050
Total energy for state 10: -0.39673009 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7593 alpha
S( 2) --> V( 6) amplitude = -0.6450 alpha
Excited state 11: excitation energy (eV) = 16.6193
Total energy for state 11: -0.38518257 au
<S**2> : 0.9427
S( 1) --> S( 2) amplitude = -0.2657 alpha
S( 1) --> V( 8) amplitude = 0.2427 alpha
S( 2) --> V( 5) amplitude = 0.9240 alpha
Excited state 12: excitation energy (eV) = 17.6228
Total energy for state 12: -0.34830240 au
<S**2> : 0.9994
S( 1) --> V( 1) amplitude = -0.4978 alpha
S( 1) --> V( 5) amplitude = 0.6994 alpha
S( 2) --> S( 2) amplitude = -0.1931 alpha
S( 2) --> V( 2) amplitude = -0.3933 alpha
S( 2) --> V( 8) amplitude = 0.2300 alpha
Excited state 13: excitation energy (eV) = 18.3091
Total energy for state 13: -0.32308338 au
<S**2> : 0.8816
S( 1) --> V( 2) amplitude = 0.8049 alpha
S( 2) --> V( 1) amplitude = 0.5567 alpha
Excited state 14: excitation energy (eV) = 18.3552
Total energy for state 14: -0.32138739 au
<S**2> : 0.8398
S( 1) --> V( 1) amplitude = 0.5946 alpha
S( 1) --> V( 5) amplitude = 0.5877 alpha
S( 2) --> V( 2) amplitude = 0.4775 alpha
S( 2) --> V( 8) amplitude = 0.2562 alpha
Excited state 15: excitation energy (eV) = 22.8052
Total energy for state 15: -0.15785517 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6485 alpha
S( 2) --> V( 7) amplitude = 0.7604 alpha
Excited state 16: excitation energy (eV) = 22.8052
Total energy for state 16: -0.15785517 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6485 alpha
S( 2) --> V( 6) amplitude = 0.7604 alpha
Excited state 17: excitation energy (eV) = 23.5695
Total energy for state 17: -0.12976641 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8866 alpha
S( 2) --> V( 4) amplitude = -0.4596 alpha
Excited state 18: excitation energy (eV) = 23.5695
Total energy for state 18: -0.12976641 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8866 alpha
S( 2) --> V( 3) amplitude = 0.4596 alpha
Excited state 19: excitation energy (eV) = 26.5518
Total energy for state 19: -0.02016786 au
<S**2> : 0.9952
S( 1) --> V( 5) amplitude = -0.3355 alpha
S( 2) --> V( 8) amplitude = 0.9226 alpha
Excited state 20: excitation energy (eV) = 28.1325
Total energy for state 20: 0.03792144 au
<S**2> : 0.9954
S( 1) --> V( 8) amplitude = 0.9428 alpha
S( 2) --> V( 5) amplitude = -0.2459 alpha
S( 2) --> V( 9) amplitude = 0.1639 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.02s
System time 0.00s
Wall time 1.65s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5346 -0.4668
-- Virtual --
0.2443 0.2582 0.4177 0.4302 0.4302 0.5321 0.5321 0.7457
1.0841 1.1738 1.7910 1.7910 1.8463 1.8463 1.8708 1.9262
1.9625 2.0205 2.0205 2.0614 2.0614 2.0755 2.0755 2.1695
2.1695 2.5754 3.0890 3.0940 4.4195 4.4195 4.4399 4.4623
4.4623 4.6295 6.0505 6.0540 6.0540 6.0556 6.0556 6.0564
6.0564 6.0565 6.0565 6.0566 6.0566 6.0641 6.0641 6.1098
8.0365 8.0817 8.0817 8.1186 8.1186 8.1279 8.1279 8.1818
8.1818 8.4594 9.6532 9.6606 9.6757 9.6955 9.6955 9.7197
9.7197 9.8451 22.3915 22.7966
--------------------------------------------------------------
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 -2.6391 XY -0.0000 YY -2.6391
XZ -0.0000 YZ 0.0000 ZZ -2.9576
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 -3.2310 XXXY -0.0000 XXYY -1.0770
XYYY -0.0000 YYYY -3.2310 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -4.8976 XYZZ -0.0000 YYZZ -4.8976
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -26.6930
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:112021FriJan2216:44:112021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.35\\HF=-0.99592928\\@
Total job time: 4.38s(wall), 3.38s(cpu)
Fri Jan 22 16:44:11 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************