sfBSE/output/H2/SF-CIS/h2_sf_cis_3.20.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_3.20.inp
qchem h2_3.20.inp_503.0 /mnt/beegfs/tmpdir/qchem503/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.20.inp_503.0 /mnt/beegfs/tmpdir/qchem503/
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 16:45:13 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem503//
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 3.20
$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 -1.6000000000
2 H 0.0000000000 0.0000000000 1.6000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.16536788 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) 3.200000
A cutoff of 1.0D-12 yielded 197 shell pairs
There are 2473 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000005 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 0.1074527181 7.70e-04
2 24.7504095269 2.03e-01
3 24.6903007072 2.03e-01
4 24.6944108196 2.03e-01
5 24.6840249972 2.03e-01
6 24.6831155327 2.03e-01
7 24.6876709220 2.03e-01
8 24.6825713356 2.03e-01
9 24.6733248227 2.03e-01
10 24.7499230092 2.03e-01
11 24.7932783096 2.03e-01
12 24.8171784085 2.03e-01
13 24.9559084309 2.03e-01
14 24.9781718005 2.03e-01
15 25.0143839597 2.03e-01
16 25.0683619528 2.03e-01
17 -0.9811680973 2.28e-03
18 -0.9988525385 4.08e-04
19 -0.9995442246 5.67e-05
20 -0.9995607485 8.30e-06
21 -0.9995613646 1.50e-07
22 -0.9995613648 1.67e-08
23 -0.9995613648 3.81e-09
24 -0.9995613648 5.04e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.90s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9995613648
Total energy in the final basis set = -0.9995613648
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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 0.091115 0.008268
2 0 20 0.006089 0.000599
3 2 18 0.000238 0.000023
4 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) = -0.0220
Total energy for state 1: -1.00037138 au
<S**2> : 0.0001
S( 1) --> S( 2) amplitude = -0.5964 alpha
S( 1) --> V( 2) amplitude = -0.2902 alpha
S( 2) --> S( 1) amplitude = 0.6616 alpha
S( 2) --> V( 1) amplitude = -0.3295 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99956136 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = -0.6267 alpha
S( 1) --> V( 1) amplitude = 0.3170 alpha
S( 2) --> S( 2) amplitude = 0.6331 alpha
S( 2) --> V( 2) amplitude = 0.3029 alpha
Excited state 3: excitation energy (eV) = 10.2223
Total energy for state 3: -0.62390011 au
<S**2> : 0.2646
S( 1) --> S( 1) amplitude = 0.7528 alpha
S( 2) --> S( 2) amplitude = 0.6160 alpha
Excited state 4: excitation energy (eV) = 10.2251
Total energy for state 4: -0.62379566 au
<S**2> : 0.2934
S( 1) --> S( 2) amplitude = 0.6181 alpha
S( 1) --> V( 2) amplitude = 0.1596 alpha
S( 2) --> S( 1) amplitude = 0.7318 alpha
S( 2) --> V( 1) amplitude = 0.1934 alpha
Excited state 5: excitation energy (eV) = 12.9645
Total energy for state 5: -0.52312352 au
<S**2> : 0.9728
S( 1) --> S( 1) amplitude = 0.1800 alpha
S( 1) --> V( 1) amplitude = 0.5819 alpha
S( 2) --> S( 2) amplitude = -0.4422 alpha
S( 2) --> V( 2) amplitude = 0.6229 alpha
Excited state 6: excitation energy (eV) = 13.0412
Total energy for state 6: -0.52030662 au
<S**2> : 0.9360
S( 1) --> S( 2) amplitude = -0.4883 alpha
S( 1) --> V( 2) amplitude = 0.5532 alpha
S( 2) --> V( 1) amplitude = 0.6233 alpha
S( 2) --> V( 3) amplitude = -0.1510 alpha
Excited state 7: excitation energy (eV) = 15.9396
Total energy for state 7: -0.41379193 au
<S**2> : 0.9091
S( 1) --> V( 2) amplitude = -0.2730 alpha
S( 1) --> V( 8) amplitude = -0.4280 alpha
S( 2) --> V( 1) amplitude = 0.3419 alpha
S( 2) --> V( 3) amplitude = 0.7721 alpha
Excited state 8: excitation energy (eV) = 16.1881
Total energy for state 8: -0.40465987 au
<S**2> : 0.9007
S( 1) --> V( 1) amplitude = 0.3800 alpha
S( 1) --> V( 3) amplitude = 0.7374 alpha
S( 2) --> V( 2) amplitude = -0.2613 alpha
S( 2) --> V( 8) amplitude = -0.4604 alpha
Excited state 9: excitation energy (eV) = 16.2670
Total energy for state 9: -0.40175943 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6503 alpha
S( 2) --> V( 4) amplitude = 0.7546 alpha
Excited state 10: excitation energy (eV) = 16.2670
Total energy for state 10: -0.40175943 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6503 alpha
S( 2) --> V( 5) amplitude = 0.7546 alpha
Excited state 11: excitation energy (eV) = 16.3061
Total energy for state 11: -0.40032237 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7081 alpha
S( 2) --> V( 6) amplitude = 0.7006 alpha
Excited state 12: excitation energy (eV) = 16.3061
Total energy for state 12: -0.40032237 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7081 alpha
S( 2) --> V( 7) amplitude = 0.7006 alpha
Excited state 13: excitation energy (eV) = 19.5853
Total energy for state 13: -0.27981632 au
<S**2> : 0.8823
S( 1) --> V( 1) amplitude = -0.6071 alpha
S( 1) --> V( 3) amplitude = 0.4253 alpha
S( 2) --> V( 2) amplitude = 0.6476 alpha
S( 2) --> V( 8) amplitude = -0.1612 alpha
Excited state 14: excitation energy (eV) = 19.5919
Total energy for state 14: -0.27957364 au
<S**2> : 0.8824
S( 1) --> V( 2) amplitude = 0.7003 alpha
S( 2) --> V( 1) amplitude = -0.5643 alpha
S( 2) --> V( 3) amplitude = 0.4121 alpha
Excited state 15: excitation energy (eV) = 24.0694
Total energy for state 15: -0.11502634 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.7037 alpha
S( 2) --> V( 6) amplitude = 0.7104 alpha
Excited state 16: excitation energy (eV) = 24.0694
Total energy for state 16: -0.11502633 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.7037 alpha
S( 2) --> V( 7) amplitude = 0.7104 alpha
Excited state 17: excitation energy (eV) = 24.1167
Total energy for state 17: -0.11329069 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7567 alpha
S( 2) --> V( 4) amplitude = -0.6535 alpha
Excited state 18: excitation energy (eV) = 24.1167
Total energy for state 18: -0.11329069 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7567 alpha
S( 2) --> V( 5) amplitude = -0.6535 alpha
Excited state 19: excitation energy (eV) = 24.7967
Total energy for state 19: -0.08829812 au
<S**2> : 0.9925
S( 1) --> V( 3) amplitude = 0.4841 alpha
S( 2) --> V( 8) amplitude = 0.8648 alpha
Excited state 20: excitation energy (eV) = 25.0945
Total energy for state 20: -0.07735538 au
<S**2> : 0.9920
S( 1) --> V( 8) amplitude = 0.8872 alpha
S( 2) --> V( 3) amplitude = 0.4398 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.88s
System time 0.00s
Wall time 1.23s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5093 -0.4907
-- Virtual --
0.2326 0.2613 0.4141 0.4664 0.4664 0.4903 0.4903 0.5964
1.1119 1.1403 1.7513 1.8079 1.8079 1.8436 1.8436 1.9403
2.0675 2.0675 2.0683 2.0683 2.0684 2.0684 2.0698 2.0698
2.0706 2.1274 3.0277 3.0887 4.3851 4.4146 4.4146 4.4487
4.4487 4.5722 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553
6.0553 6.0553 6.0554 6.0554 6.0554 6.0554 6.0556 6.0561
8.1199 8.1208 8.1208 8.1213 8.1213 8.1214 8.1214 8.1220
8.1220 8.1328 9.6185 9.6609 9.6853 9.6927 9.6927 9.7092
9.7092 9.7662 22.1952 22.6805
--------------------------------------------------------------
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 -2.6812 XY -0.0000 YY -2.6812
XZ 0.0000 YZ -0.0000 ZZ -2.7365
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 -3.3420 XXXY -0.0000 XXYY -1.1140
XYYY -0.0000 YYYY -3.3420 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -8.0103 XYZZ -0.0000 YYZZ -8.0103
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -44.8872
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:172021FriJan2216:45:172021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.2\\HF=-0.999561365\\@
Total job time: 3.76s(wall), 2.90s(cpu)
Fri Jan 22 16:45:17 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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