sfBSE/output/H2/SF-CIS/h2_sf_cis_2.45.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_2.45.inp
qchem h2_2.45.inp_48084.0 /mnt/beegfs/tmpdir/qchem48084/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.45.inp_48084.0 /mnt/beegfs/tmpdir/qchem48084/
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 16:44:15 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48084//
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 2.45
$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 -1.2250000000
2 H 0.0000000000 0.0000000000 1.2250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.21599070 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) 2.450000
A cutoff of 1.0D-12 yielded 209 shell pairs
There are 2652 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 = -0.0000000032 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 0.1536893791 8.15e-04
2 25.3438769658 2.04e-01
3 25.2828325804 2.04e-01
4 25.2876028828 2.04e-01
5 25.2746460351 2.04e-01
6 25.2744129589 2.04e-01
7 25.2793420215 2.04e-01
8 25.2795708433 2.04e-01
9 25.2611946767 2.04e-01
10 25.2826647446 2.04e-01
11 25.2948208336 2.04e-01
12 25.2893205031 2.04e-01
13 25.3168710201 2.04e-01
14 25.3106416740 2.04e-01
15 25.3173642309 2.04e-01
16 25.3194304022 2.04e-01
17 -0.9789359453 2.87e-03
18 -0.9965056097 2.97e-04
19 -0.9968826170 5.15e-05
20 -0.9968985861 5.41e-06
21 -0.9968987892 9.03e-07
22 -0.9968987943 4.90e-08
23 -0.9968987943 1.31e-08
24 -0.9968987943 1.48e-09
25 -0.9968987943 9.75e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9968987943
Total energy in the final basis set = -0.9968987943
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 0.101074 0.008383
2 0 20 0.007474 0.000872
3 0 20 0.000330 0.000042
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) = -0.2087
Total energy for state 1: -1.00456696 au
<S**2> : 0.0007
S( 1) --> S( 2) amplitude = -0.5076 alpha
S( 1) --> V( 2) amplitude = -0.2879 alpha
S( 2) --> S( 1) amplitude = 0.7395 alpha
S( 2) --> V( 1) amplitude = 0.3037 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99689879 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6392 alpha
S( 1) --> V( 1) amplitude = 0.2799 alpha
S( 2) --> S( 2) amplitude = -0.6195 alpha
S( 2) --> V( 2) amplitude = -0.3314 alpha
Excited state 3: excitation energy (eV) = 9.2878
Total energy for state 3: -0.65557685 au
<S**2> : 0.1908
S( 1) --> S( 1) amplitude = 0.7061 alpha
S( 1) --> V( 3) amplitude = 0.1835 alpha
S( 2) --> S( 2) amplitude = 0.6737 alpha
Excited state 4: excitation energy (eV) = 9.5401
Total energy for state 4: -0.64630638 au
<S**2> : 0.2364
S( 1) --> S( 2) amplitude = 0.6927 alpha
S( 1) --> V( 2) amplitude = 0.2177 alpha
S( 2) --> S( 1) amplitude = 0.6415 alpha
S( 2) --> V( 3) amplitude = 0.2074 alpha
Excited state 5: excitation energy (eV) = 12.7909
Total energy for state 5: -0.52684051 au
<S**2> : 0.9987
S( 1) --> S( 1) amplitude = 0.2852 alpha
S( 1) --> V( 1) amplitude = -0.5604 alpha
S( 2) --> S( 2) amplitude = -0.3462 alpha
S( 2) --> V( 2) amplitude = 0.6742 alpha
Excited state 6: excitation energy (eV) = 12.8042
Total energy for state 6: -0.52635267 au
<S**2> : 0.9641
S( 1) --> S( 2) amplitude = 0.4256 alpha
S( 1) --> V( 2) amplitude = -0.4514 alpha
S( 2) --> S( 1) amplitude = -0.1961 alpha
S( 2) --> V( 1) amplitude = 0.7346 alpha
Excited state 7: excitation energy (eV) = 15.8128
Total energy for state 7: -0.41579007 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.4881 alpha
S( 2) --> V( 5) amplitude = 0.8689 alpha
Excited state 8: excitation energy (eV) = 15.8128
Total energy for state 8: -0.41579007 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.4881 alpha
S( 2) --> V( 4) amplitude = 0.8689 alpha
Excited state 9: excitation energy (eV) = 16.2976
Total energy for state 9: -0.39797148 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7521 alpha
S( 2) --> V( 7) amplitude = 0.6533 alpha
Excited state 10: excitation energy (eV) = 16.2976
Total energy for state 10: -0.39797148 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7521 alpha
S( 2) --> V( 6) amplitude = 0.6533 alpha
Excited state 11: excitation energy (eV) = 16.4636
Total energy for state 11: -0.39187431 au
<S**2> : 0.9346
S( 1) --> S( 2) amplitude = -0.2522 alpha
S( 1) --> V( 8) amplitude = -0.2636 alpha
S( 2) --> V( 3) amplitude = 0.9251 alpha
Excited state 12: excitation energy (eV) = 17.4769
Total energy for state 12: -0.35463613 au
<S**2> : 0.9840
S( 1) --> V( 1) amplitude = 0.2357 alpha
S( 1) --> V( 3) amplitude = 0.8665 alpha
S( 2) --> S( 2) amplitude = -0.2036 alpha
S( 2) --> V( 2) amplitude = 0.1901 alpha
S( 2) --> V( 8) amplitude = -0.3151 alpha
Excited state 13: excitation energy (eV) = 18.2958
Total energy for state 13: -0.32454233 au
<S**2> : 0.8450
S( 1) --> V( 1) amplitude = 0.7309 alpha
S( 1) --> V( 3) amplitude = -0.2787 alpha
S( 2) --> V( 2) amplitude = 0.6010 alpha
S( 2) --> V( 8) amplitude = 0.1538 alpha
Excited state 14: excitation energy (eV) = 18.3918
Total energy for state 14: -0.32101303 au
<S**2> : 0.8828
S( 1) --> V( 2) amplitude = 0.7946 alpha
S( 2) --> V( 1) amplitude = 0.5833 alpha
Excited state 15: excitation energy (eV) = 22.9652
Total energy for state 15: -0.15294430 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6568 alpha
S( 2) --> V( 7) amplitude = 0.7534 alpha
Excited state 16: excitation energy (eV) = 22.9652
Total energy for state 16: -0.15294430 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6568 alpha
S( 2) --> V( 6) amplitude = 0.7534 alpha
Excited state 17: excitation energy (eV) = 23.5500
Total energy for state 17: -0.13145061 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8692 alpha
S( 2) --> V( 5) amplitude = -0.4922 alpha
Excited state 18: excitation energy (eV) = 23.5500
Total energy for state 18: -0.13145061 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8692 alpha
S( 2) --> V( 4) amplitude = -0.4922 alpha
Excited state 19: excitation energy (eV) = 26.2696
Total energy for state 19: -0.03150751 au
<S**2> : 0.9945
S( 1) --> V( 3) amplitude = 0.3442 alpha
S( 2) --> V( 8) amplitude = 0.9213 alpha
Excited state 20: excitation energy (eV) = 27.6218
Total energy for state 20: 0.01818335 au
<S**2> : 0.9947
S( 1) --> V( 8) amplitude = 0.9423 alpha
S( 2) --> V( 3) amplitude = 0.2645 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.03s
System time 0.00s
Wall time 1.30s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5298 -0.4713
-- Virtual --
0.2444 0.2583 0.4091 0.4351 0.4351 0.5253 0.5253 0.7260
1.0787 1.1732 1.7899 1.7899 1.8467 1.8487 1.8487 1.9194
1.9914 2.0368 2.0368 2.0641 2.0641 2.0729 2.0729 2.1405
2.1405 2.4988 3.0884 3.0894 4.4192 4.4192 4.4592 4.4592
4.5074 4.5674 6.0559 6.0559 6.0559 6.0559 6.0563 6.0563
6.0563 6.0563 6.0564 6.0564 6.0593 6.0602 6.0602 6.0959
8.0544 8.0945 8.0945 8.1201 8.1201 8.1258 8.1258 8.1620
8.1620 8.3774 9.6481 9.6570 9.6970 9.6970 9.7162 9.7162
9.7235 9.8012 22.5004 22.6856
--------------------------------------------------------------
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 -2.6481 XY -0.0000 YY -2.6481
XZ 0.0000 YZ -0.0000 ZZ -2.9118
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 -3.2540 XXXY -0.0000 XXYY -1.0847
XYYY -0.0000 YYYY -3.2540 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -5.2066 XYZZ -0.0000 YYZZ -5.2066
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -28.4653
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:192021FriJan2216:44:192021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.45\\HF=-0.996898794\\@
Total job time: 3.99s(wall), 3.40s(cpu)
Fri Jan 22 16:44:19 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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