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24
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$comment
SF-LC-wPBE08
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = 6-31G
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
N_FROZEN_CORE = 0
$end

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Running Job 1 of 1 be_lc_wpbe08.inp
qchem be_lc_wpbe08.inp_2898.0 /mnt/beegfs/tmpdir/qchem2898/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_lc_wpbe08.inp_2898.0 /mnt/beegfs/tmpdir/qchem2898/
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 Feb 26 13:13:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem2898//
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: 6
NElect 4
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-LC-wPBE08
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = 6-31G
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
N_FROZEN_CORE = 0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Be 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group Kh NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 3 alpha and 1 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 6-31G
There are 3 shells and 9 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-12 yielded 6 shell pairs
There are 57 function pairs
Smallest overlap matrix eigenvalue = 1.29E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 4.000000 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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -14.6329581185 5.67e-03
2 -14.5384345037 7.41e-03
3 -14.5445390709 5.20e-03
4 -14.5502316312 4.53e-04
5 -14.5502676260 9.07e-05
6 -14.5502693292 1.52e-05
7 -14.5502693712 3.55e-06
8 -14.5502693736 9.00e-09
9 -14.5502693736 3.26e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 0.11s wall 0.00s
<S^2> = 2.000000005
SCF energy in the final basis set = -14.5502693736
Total energy in the final basis set = -14.5502693736
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 16 4 0.047374 0.011871
2 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.1948
Total energy for state 1: -14.54310931 au
<S**2> : 0.0141
S( 2) --> S( 1) amplitude = 0.9929 alpha
Excited state 2: excitation energy (eV) = 3.5834
Total energy for state 2: -14.41858174 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = 0.9877 alpha
S( 2) --> V( 4) amplitude = 0.1563 alpha
Excited state 3: excitation energy (eV) = 3.5834
Total energy for state 3: -14.41858174 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 0.9877 alpha
S( 2) --> V( 3) amplitude = 0.1563 alpha
Excited state 4: excitation energy (eV) = 3.6291
Total energy for state 4: -14.41690356 au
<S**2> : 1.7197
S( 1) --> S( 1) amplitude = 0.9105 alpha
S( 2) --> V( 2) amplitude = 0.4061 alpha
Excited state 5: excitation energy (eV) = 6.0990
Total energy for state 5: -14.32613601 au
<S**2> : 0.2866
S( 1) --> S( 1) amplitude = -0.4068 alpha
S( 2) --> V( 2) amplitude = 0.9046 alpha
Excited state 6: excitation energy (eV) = 7.2829
Total energy for state 6: -14.28262693 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.9861 alpha
S( 1) --> V( 4) amplitude = 0.1660 alpha
Excited state 7: excitation energy (eV) = 7.2829
Total energy for state 7: -14.28262693 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = 0.9861 alpha
S( 1) --> V( 3) amplitude = 0.1660 alpha
Excited state 8: excitation energy (eV) = 9.6661
Total energy for state 8: -14.19504786 au
<S**2> : 0.0729
S( 1) --> V( 2) amplitude = 0.9847 alpha
Excited state 9: excitation energy (eV) = 11.4014
Total energy for state 9: -14.13127501 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = -0.1563 alpha
S( 2) --> V( 4) amplitude = 0.9877 alpha
Excited state 10: excitation energy (eV) = 11.4014
Total energy for state 10: -14.13127501 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = -0.1563 alpha
S( 2) --> V( 3) amplitude = 0.9877 alpha
Excited state 11: excitation energy (eV) = 13.3400
Total energy for state 11: -14.06003201 au
<S**2> : 1.0056
S( 1) --> V( 6) amplitude = -0.1749 alpha
S( 2) --> V( 5) amplitude = 0.9764 alpha
Excited state 12: excitation energy (eV) = 13.9697
Total energy for state 12: -14.03689356 au
<S**2> : 0.9841
S( 1) --> V( 5) amplitude = -0.2254 alpha
S( 2) --> V( 6) amplitude = 0.9717 alpha
Excited state 13: excitation energy (eV) = 15.1802
Total energy for state 13: -13.99240664 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = -0.1660 alpha
S( 1) --> V( 4) amplitude = 0.9861 alpha
Excited state 14: excitation energy (eV) = 15.1802
Total energy for state 14: -13.99240663 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = -0.1660 alpha
S( 1) --> V( 3) amplitude = 0.9861 alpha
Excited state 15: excitation energy (eV) = 17.7406
Total energy for state 15: -13.89831343 au
<S**2> : 0.9290
S( 1) --> V( 5) amplitude = 0.9635 alpha
S( 2) --> V( 6) amplitude = 0.2259 alpha
Excited state 16: excitation energy (eV) = 18.1865
Total energy for state 16: -13.88192850 au
<S**2> : 0.9881
S( 1) --> V( 6) amplitude = 0.9818 alpha
S( 2) --> V( 5) amplitude = 0.1726 alpha
Excited state 17: excitation energy (eV) = 104.7488
Total energy for state 17: -10.70082206 au
<S**2> : 1.0302
D( 1) --> S( 1) amplitude = 0.9923
Excited state 18: excitation energy (eV) = 108.1154
Total energy for state 18: -10.57710316 au
<S**2> : 2.0000
D( 1) --> V( 1) amplitude = 0.9631
D( 1) --> V( 4) amplitude = 0.2690
Excited state 19: excitation energy (eV) = 108.1154
Total energy for state 19: -10.57710316 au
<S**2> : 2.0000
D( 1) --> S( 2) amplitude = 0.9631
D( 1) --> V( 3) amplitude = 0.2690
Excited state 20: excitation energy (eV) = 110.1511
Total energy for state 20: -10.50228971 au
<S**2> : 1.1213
D( 1) --> V( 2) amplitude = 0.9743
D( 1) --> V( 5) amplitude = 0.2253
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.48s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.1591 -0.3869 -0.2388
-- Virtual --
0.0281 0.0281 0.3617 0.3846 0.3846 0.3923
Beta MOs
-- Occupied --
-4.1401
-- Virtual --
0.0645 0.1693 0.1693 0.2693 0.4323 0.4323 0.5034 0.5282
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 Be 0.000000 2.000000
--------------------------------------------------------
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 -5.8137 XY -0.0000 YY -10.5309
XZ -0.0000 YZ -0.0000 ZZ -5.8137
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 -11.2024 XXXY -0.0000 XXYY -6.6602
XYYY -0.0000 YYYY -28.7590 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.7341 XYZZ -0.0000 YYZZ -6.6602
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -11.2024
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 32.544 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 32.544 cal/mol.K
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\FriFeb2613:13:282021FriFeb2613:13:282021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@
Total job time: 2.37s(wall), 0.21s(cpu)
Fri Feb 26 13:13:28 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

24
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@ -0,0 +1,24 @@
$comment
SF-wB97X-D
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = 6-31G
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
N_FROZEN_CORE = 0
$end

397
output/Be/be_wb97x_d.log Normal file
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@ -0,0 +1,397 @@
Running Job 1 of 1 be_wb97x_d.inp
qchem be_wb97x_d.inp_44611.0 /mnt/beegfs/tmpdir/qchem44611/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_wb97x_d.inp_44611.0 /mnt/beegfs/tmpdir/qchem44611/
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 Feb 26 13:10:15 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem44611//
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: 6
NElect 4
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-D
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = 6-31G
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
N_FROZEN_CORE = 0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Be 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group Kh NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 3 alpha and 1 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 6-31G
There are 3 shells and 9 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-12 yielded 6 shell pairs
There are 57 function pairs
Smallest overlap matrix eigenvalue = 1.29E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 4.000000 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
-----------------------------------------------------------------------
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-2 standard quadrature grid
Dispersion: Grimme D
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -14.6614436741 2.99e-03
2 -14.5700690913 6.29e-03
3 -14.5726634607 5.00e-03
4 -14.5771077871 8.53e-04
5 -14.5772098334 5.53e-05
6 -14.5772104500 1.06e-05
7 -14.5772104686 1.34e-06
8 -14.5772104689 1.46e-07
9 -14.5772104689 2.42e-08
10 -14.5772104689 1.15e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.28s wall 1.00s
<S^2> = 2.000015379
SCF energy in the final basis set = -14.5772104689
Total energy in the final basis set = -14.5772104689
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 16 4 0.031755 0.007913
2 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 9.5233
Total energy for state 1: -14.22723397 au
<S**2> : 0.0057
S( 2) --> S( 1) amplitude = 0.9947 alpha
Excited state 2: excitation energy (eV) = 11.9782
Total energy for state 2: -14.13702004 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = 0.9898 alpha
Excited state 3: excitation energy (eV) = 11.9782
Total energy for state 3: -14.13702004 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 0.9898 alpha
Excited state 4: excitation energy (eV) = 12.8604
Total energy for state 4: -14.10459945 au
<S**2> : 1.8672
S( 1) --> S( 1) amplitude = 0.8579 alpha
S( 2) --> V( 2) amplitude = 0.4968 alpha
Excited state 5: excitation energy (eV) = 14.2400
Total energy for state 5: -14.05389880 au
<S**2> : 0.1472
S( 1) --> S( 1) amplitude = -0.5059 alpha
S( 2) --> V( 2) amplitude = 0.8533 alpha
Excited state 6: excitation energy (eV) = 15.5871
Total energy for state 6: -14.00439491 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.9870 alpha
S( 1) --> V( 4) amplitude = 0.1610 alpha
Excited state 7: excitation energy (eV) = 15.5871
Total energy for state 7: -14.00439491 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = 0.9870 alpha
S( 1) --> V( 3) amplitude = -0.1610 alpha
Excited state 8: excitation energy (eV) = 16.5992
Total energy for state 8: -13.96720153 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9898 alpha
Excited state 9: excitation energy (eV) = 16.5992
Total energy for state 9: -13.96720153 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9898 alpha
Excited state 10: excitation energy (eV) = 17.7706
Total energy for state 10: -13.92415133 au
<S**2> : 0.0398
S( 1) --> V( 2) amplitude = 0.9818 alpha
S( 1) --> V( 5) amplitude = -0.1638 alpha
Excited state 11: excitation energy (eV) = 17.9250
Total energy for state 11: -13.91847871 au
<S**2> : 0.9873
S( 2) --> V( 2) amplitude = 0.1561 alpha
S( 2) --> V( 5) amplitude = 0.9810 alpha
Excited state 12: excitation energy (eV) = 18.9753
Total energy for state 12: -13.87988187 au
<S**2> : 0.9865
S( 1) --> V( 5) amplitude = 0.1941 alpha
S( 2) --> V( 6) amplitude = 0.9776 alpha
Excited state 13: excitation energy (eV) = 20.1884
Total energy for state 13: -13.83529990 au
<S**2> : 1.0001
S( 1) --> V( 1) amplitude = -0.1610 alpha
S( 1) --> V( 4) amplitude = 0.9870 alpha
Excited state 14: excitation energy (eV) = 20.1884
Total energy for state 14: -13.83529990 au
<S**2> : 1.0001
S( 1) --> S( 2) amplitude = 0.1610 alpha
S( 1) --> V( 3) amplitude = 0.9870 alpha
Excited state 15: excitation energy (eV) = 21.8720
Total energy for state 15: -13.77342948 au
<S**2> : 0.9681
S( 1) --> V( 2) amplitude = 0.1740 alpha
S( 1) --> V( 5) amplitude = 0.9668 alpha
S( 2) --> V( 6) amplitude = -0.1869 alpha
Excited state 16: excitation energy (eV) = 22.8132
Total energy for state 16: -13.73884019 au
<S**2> : 0.9984
S( 1) --> V( 6) amplitude = 0.9911 alpha
Excited state 17: excitation energy (eV) = 117.0778
Total energy for state 17: -10.27467871 au
<S**2> : 1.0001
D( 1) --> S( 1) amplitude = 0.9878
D( 1) --> V( 6) amplitude = -0.1557
Excited state 18: excitation energy (eV) = 119.7156
Total energy for state 18: -10.17774124 au
<S**2> : 2.0000
D( 1) --> V( 1) amplitude = 0.9394
D( 1) --> V( 4) amplitude = 0.3428
Excited state 19: excitation energy (eV) = 119.7156
Total energy for state 19: -10.17774123 au
<S**2> : 2.0000
D( 1) --> S( 2) amplitude = 0.9394
D( 1) --> V( 3) amplitude = -0.3428
Excited state 20: excitation energy (eV) = 121.8872
Total energy for state 20: -10.09793827 au
<S**2> : 1.0011
D( 1) --> V( 2) amplitude = 0.9239
D( 1) --> V( 5) amplitude = -0.3826
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.26s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.2016 -0.3436 -0.2033
-- Virtual --
0.0139 0.0139 0.3422 0.3638 0.3638 0.3740
Beta MOs
-- Occupied --
-4.1883
-- Virtual --
0.3666 0.4389 0.4389 0.5155 0.6232 0.6232 0.6834 0.7062
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 Be -0.000000 2.000000
--------------------------------------------------------
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 -5.8954 XY 0.0000 YY -10.7261
XZ 0.0000 YZ -0.0000 ZZ -5.8954
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 -11.4948 XXXY 0.0000 XXYY -6.8803
XYYY 0.0000 YYYY -29.7870 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -3.8316 XYZZ 0.0000 YYZZ -6.8803
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -11.4948
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 32.544 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 32.544 cal/mol.K
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\FriFeb2613:10:172021FriFeb2613:10:172021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@
Total job time: 2.50s(wall), 0.39s(cpu)
Fri Feb 26 13:10:17 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

42
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.inp Normal file
View File

@ -0,0 +1,42 @@
$comment
SF-LC-wPBE08
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

554
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.log Normal file
View File

@ -0,0 +1,554 @@
Running Job 1 of 1 cbutadiene_rect_sf_lc_wpbe08.inp
qchem cbutadiene_rect_sf_lc_wpbe08.inp_3771.0 /mnt/beegfs/tmpdir/qchem3771/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_lc_wpbe08.inp_3771.0 /mnt/beegfs/tmpdir/qchem3771/
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 Feb 26 13:29:47 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem3771//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-LC-wPBE08
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 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-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -39.6170823025 2.25e-02
2 94.4289958655 2.75e-01
3 96.6019054669 2.73e-01
4 96.3469229051 2.73e-01
5 100.6481440235 2.73e-01
6 100.8775372425 2.73e-01
7 103.5700564001 2.72e-01
8 104.4930875809 2.72e-01
9 104.5019106848 2.71e-01
10 105.0172835105 2.69e-01
11 104.9558706391 2.69e-01
12 108.3041453743 2.70e-01
13 109.7133435867 2.72e-01
14 109.2495126534 2.71e-01
15 109.2224517875 2.71e-01
16 111.2620355790 2.71e-01
17 -142.0574942785 4.30e-02
18 -151.1437030458 1.59e-02
19 -154.4905463803 1.84e-03
20 -154.5492229084 7.69e-04
21 -154.5608202895 1.47e-04
22 -154.5617330284 3.29e-05
23 -154.5617870608 8.77e-06
24 -154.5617920021 2.71e-06
25 -154.5617924603 6.68e-07
26 -154.5617924799 1.75e-07
27 -154.5617924850 3.65e-08
28 -154.5617924853 7.39e-09
29 -154.5617924853 1.40e-09
30 -154.5617924852 2.33e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 79.26s wall 81.00s
<S^2> = 2.007337011
SCF energy in the final basis set = -154.5617924852
Total energy in the final basis set = -154.5617924852
Spin-flip DFT 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 0.014507 0.000890
2 0 20 0.003037 0.000568
3 0 20 0.001004 0.000229
4 1 19 0.001485 0.001108
5 7 13 0.003156 0.001591
6 13 7 0.000685 0.000403
7 17 3 0.000183 0.000120
8 17 3 0.000055 0.000037
9 18 2 0.000018 0.000009
10 19 1 0.000010 0.000002
11 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.6967
Total energy for state 1: -154.58739556 au
<S**2> : 0.0176
S( 2) --> S( 1) amplitude = 0.9927 alpha
Excited state 2: excitation energy (eV) = 1.2442
Total energy for state 2: -154.51606738 au
<S**2> : 1.9914
S( 1) --> S( 1) amplitude = 0.6300 alpha
S( 2) --> S( 2) amplitude = 0.7720 alpha
Excited state 3: excitation energy (eV) = 1.7671
Total energy for state 3: -154.49685102 au
<S**2> : 0.0332
S( 1) --> S( 1) amplitude = 0.7725 alpha
S( 2) --> S( 2) amplitude = -0.6297 alpha
Excited state 4: excitation energy (eV) = 3.7309
Total energy for state 4: -154.42468521 au
<S**2> : 0.0294
S( 1) --> S( 2) amplitude = 0.9879 alpha
Excited state 5: excitation energy (eV) = 4.2588
Total energy for state 5: -154.40528416 au
<S**2> : 1.0160
D( 13) --> S( 1) amplitude = 0.9891
Excited state 6: excitation energy (eV) = 5.6172
Total energy for state 6: -154.35536515 au
<S**2> : 1.0135
S( 2) --> V( 2) amplitude = 0.7944 alpha
S( 2) --> V( 6) amplitude = -0.5787 alpha
Excited state 7: excitation energy (eV) = 5.6618
Total energy for state 7: -154.35372538 au
<S**2> : 1.0073
D( 10) --> S( 1) amplitude = 0.6119
S( 2) --> V( 5) amplitude = 0.7804 alpha
Excited state 8: excitation energy (eV) = 6.1342
Total energy for state 8: -154.33636492 au
<S**2> : 1.0140
S( 2) --> V( 1) amplitude = 0.9789 alpha
Excited state 9: excitation energy (eV) = 6.2165
Total energy for state 9: -154.33334036 au
<S**2> : 1.0248
D( 12) --> S( 1) amplitude = 0.9870
Excited state 10: excitation energy (eV) = 6.2791
Total energy for state 10: -154.33103931 au
<S**2> : 1.0181
D( 11) --> S( 1) amplitude = -0.4924
D( 13) --> S( 2) amplitude = 0.8597
Excited state 11: excitation energy (eV) = 6.6910
Total energy for state 11: -154.31590361 au
<S**2> : 1.0175
S( 2) --> V( 3) amplitude = 0.9647 alpha
S( 2) --> V( 8) amplitude = 0.1975 alpha
Excited state 12: excitation energy (eV) = 6.8009
Total energy for state 12: -154.31186564 au
<S**2> : 1.0112
D( 11) --> S( 1) amplitude = 0.8581
D( 13) --> S( 2) amplitude = 0.4925
Excited state 13: excitation energy (eV) = 6.9579
Total energy for state 13: -154.30609416 au
<S**2> : 1.0201
S( 1) --> V( 1) amplitude = -0.2056 alpha
S( 2) --> V( 4) amplitude = 0.9502 alpha
S( 2) --> V( 14) amplitude = 0.1517 alpha
Excited state 14: excitation energy (eV) = 7.3840
Total energy for state 14: -154.29043557 au
<S**2> : 1.0068
D( 10) --> S( 1) amplitude = 0.7844
S( 2) --> V( 5) amplitude = -0.6131 alpha
Excited state 15: excitation energy (eV) = 7.4117
Total energy for state 15: -154.28941841 au
<S**2> : 1.0154
S( 1) --> V( 3) amplitude = -0.1558 alpha
S( 2) --> V( 2) amplitude = 0.5790 alpha
S( 2) --> V( 6) amplitude = 0.7798 alpha
Excited state 16: excitation energy (eV) = 7.8543
Total energy for state 16: -154.27315237 au
<S**2> : 1.0155
S( 1) --> V( 2) amplitude = 0.7839 alpha
S( 1) --> V( 6) amplitude = -0.5870 alpha
Excited state 17: excitation energy (eV) = 8.1071
Total energy for state 17: -154.26386227 au
<S**2> : 1.0137
D( 12) --> S( 2) amplitude = -0.2248
S( 2) --> V( 7) amplitude = 0.9614 alpha
Excited state 18: excitation energy (eV) = 8.3872
Total energy for state 18: -154.25356974 au
<S**2> : 1.0269
D( 12) --> S( 2) amplitude = -0.9581
S( 2) --> V( 7) amplitude = -0.2272 alpha
Excited state 19: excitation energy (eV) = 8.5419
Total energy for state 19: -154.24788304 au
<S**2> : 1.0189
S( 1) --> V( 1) amplitude = 0.9550 alpha
S( 2) --> V( 4) amplitude = 0.2210 alpha
Excited state 20: excitation energy (eV) = 8.7208
Total energy for state 20: -154.24131040 au
<S**2> : 1.0443
D( 11) --> S( 2) amplitude = -0.9704
---------------------------------------------------
SETman timing summary (seconds)
CPU time 106.87s
System time 0.00s
Wall time 140.62s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.160 -10.160 -10.159 -10.159 -1.058 -0.852 -0.780 -0.669
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.667 -0.546 -0.532 -0.530 -0.446 -0.349 -0.260
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.125 0.148 0.153 0.167 0.169 0.223 0.268 0.294
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.340 0.351 0.361 0.397 0.413 0.438 0.439 0.454
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u
0.459 0.515 0.519 0.543 0.545 0.554 0.577 0.629
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 3 B1u
0.629 0.633 0.714 0.774 0.811 0.820 0.831 0.867
7 B1g 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.955 0.991 1.007 1.026 1.055 1.076 1.095 1.108
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.118 1.130 1.167 1.206 1.220 1.264 1.281 1.300
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.354 1.392 1.398 1.416 1.423 1.430 1.433 1.515
4 Au 14 Ag 11 B1g 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.545 1.652 1.673 1.690 1.714 1.758 1.828 1.859
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.938 1.954 2.052 2.225 2.256 2.408 2.447 2.467
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.484 2.487 2.488 2.536 2.593 2.627 2.644 2.718
8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.728 2.767 2.820 2.823 2.845 2.853 3.001 3.003
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
3.023 3.031 3.060 3.077 3.081 3.093 3.121 3.163
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.177 3.208 3.241 3.257 3.264 3.268 3.295 3.305
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.382 3.397 3.422 3.454 3.486 3.534 3.573 3.582
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.600 3.604 3.659 3.672 3.695 3.707 3.707 3.709
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.724 3.817 3.867 3.920 3.923 3.932 3.986 3.999
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
4.052 4.063 4.069 4.098 4.115 4.146 4.149 4.276
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.277 4.304 4.405 4.453 4.492 4.522 4.526 4.581
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.647 4.785 4.804 4.811 4.894 4.942 4.963 4.978
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.998 5.040 5.128 5.159 5.166 5.225 5.234 5.277
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.324 5.384 5.781 5.795 5.811 5.830 6.134 6.276
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.413 6.416 6.869 7.071 7.680 7.729 7.863 8.253
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.369 8.449 8.518 9.474 9.625 11.494 14.693 19.516
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.544
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.153 -10.153 -10.152 -10.152 -1.033 -0.819 -0.750 -0.660
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.650 -0.524 -0.518 -0.437 -0.429
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.009 0.064 0.150 0.159 0.170 0.173 0.229 0.232
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.280 0.299 0.344 0.370 0.371 0.417 0.443 0.453
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
0.461 0.476 0.479 0.528 0.550 0.550 0.551 0.563
8 Ag 2 B3g 6 B2u 7 B3u 9 Ag 2 Au 8 B3u 7 B2u
0.588 0.638 0.643 0.662 0.760 0.780 0.828 0.834
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
0.853 0.885 0.963 0.999 1.020 1.036 1.064 1.106
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
1.106 1.114 1.132 1.158 1.174 1.213 1.241 1.269
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.285 1.319 1.382 1.402 1.405 1.429 1.437 1.439
10 B1g 12 B2u 4 Au 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g
1.454 1.533 1.573 1.661 1.680 1.720 1.726 1.765
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
1.844 1.894 1.965 1.972 2.072 2.231 2.268 2.423
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.472 2.482 2.503 2.512 2.527 2.555 2.609 2.650
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.663 2.727 2.757 2.794 2.830 2.842 2.861 2.865
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
3.016 3.035 3.039 3.052 3.084 3.098 3.099 3.110
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.151 3.194 3.207 3.229 3.249 3.284 3.289 3.297
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.318 3.326 3.388 3.429 3.440 3.471 3.495 3.543
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.580 3.607 3.609 3.613 3.679 3.698 3.712 3.728
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
3.730 3.731 3.734 3.820 3.883 3.927 3.934 3.951
11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.990 4.006 4.072 4.085 4.088 4.099 4.120 4.163
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
4.167 4.286 4.296 4.324 4.409 4.455 4.492 4.532
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.532 4.583 4.678 4.815 4.820 4.821 4.911 4.944
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
4.976 4.981 5.028 5.044 5.134 5.162 5.184 5.241
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.264 5.292 5.330 5.387 5.785 5.799 5.831 5.836
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.147 6.283 6.419 6.431 6.876 7.079 7.692 7.750
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.874 8.272 8.378 8.470 8.537 9.484 9.634 11.503
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.704 19.525 29.554
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.153036 0.523648
2 C -0.153036 0.523648
3 C -0.153036 0.523648
4 C -0.153036 0.523648
5 H 0.153036 -0.023648
6 H 0.153036 -0.023648
7 H 0.153036 -0.023648
8 H 0.153036 -0.023648
--------------------------------------------------------
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 -20.2787 XY 0.0000 YY -22.0639
XZ -0.0000 YZ -0.0000 ZZ -26.8315
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 -131.1945 XXXY 0.0000 XXYY -30.6195
XYYY 0.0000 YYYY -112.3327 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -31.2433 XYZZ 0.0000 YYZZ -27.8171
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -31.5217
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:33:312021FriFeb2613:33:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 223.79s(wall), 186.36s(cpu)
Fri Feb 26 13:33:31 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

42
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.inp Normal file
View File

@ -0,0 +1,42 @@
$comment
SF-wB97X-D
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

551
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.log Normal file
View File

@ -0,0 +1,551 @@
Running Job 1 of 1 cbutadiene_rect_sf_wb97x_d.inp
qchem cbutadiene_rect_sf_wb97x_d.inp_3114.0 /mnt/beegfs/tmpdir/qchem3114/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_wb97x_d.inp_3114.0 /mnt/beegfs/tmpdir/qchem3114/
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 Feb 26 13:17:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem3114//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-D
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88036818 hartrees
There are 15 alpha and 13 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-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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
-----------------------------------------------------------------------
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-2 standard quadrature grid
Dispersion: Grimme D
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -39.9457501866 2.22e-02
2 649.0036363688 7.20e-01
3 648.7678559341 7.26e-01
4 641.5806139819 7.32e-01
5 641.0309936504 7.32e-01
6 640.9830078345 7.35e-01
7 638.0888365368 7.52e-01
8 638.5052272121 7.54e-01
9 630.8804068760 7.56e-01
10 648.3657949066 7.65e-01
11 660.0080358642 7.76e-01
12 659.8953897530 7.76e-01
13 660.4808511400 7.76e-01
14 660.6340924223 7.76e-01
15 656.7046323099 7.81e-01
16 654.8958584392 7.79e-01
17 -129.9907229775 1.21e-01
18 -94.6647195003 1.03e-01
19 -132.0746531542 5.77e-02
20 -146.0953132869 2.65e-02
21 -151.1976865108 1.50e-02
22 -154.3990188902 3.24e-03
23 -154.5552597291 1.99e-03
24 -154.6286659613 9.22e-05
25 -154.6288270689 1.91e-05
26 -154.6288377611 4.07e-06
27 -154.6288380394 8.82e-07
28 -154.6288380097 1.87e-07
29 -154.6288380163 3.79e-08
30 -154.6288380218 6.15e-09
31 -154.6288380226 1.24e-09
32 -154.6288380225 2.63e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 121.80s wall 123.00s
<S^2> = 2.005853703
SCF energy in the final basis set = -154.6288380225
Total energy in the final basis set = -154.6288380225
Spin-flip DFT 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 0.009722 0.000570
2 0 20 0.001702 0.000324
3 0 20 0.000532 0.000113
4 3 17 0.000292 0.000109
5 10 10 0.001233 0.001037
6 16 4 0.000462 0.000325
7 17 3 0.000114 0.000088
8 18 2 0.000033 0.000024
9 19 1 0.000009 0.000003
10 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9177
Total energy for state 1: -154.66256320 au
<S**2> : 0.0138
S( 2) --> S( 1) amplitude = 0.9944 alpha
Excited state 2: excitation energy (eV) = 0.8531
Total energy for state 2: -154.59748738 au
<S**2> : 1.9929
S( 1) --> S( 1) amplitude = 0.6412 alpha
S( 2) --> S( 2) amplitude = 0.7646 alpha
Excited state 3: excitation energy (eV) = 1.4482
Total energy for state 3: -154.57561820 au
<S**2> : 0.0268
S( 1) --> S( 1) amplitude = 0.7653 alpha
S( 2) --> S( 2) amplitude = -0.6418 alpha
Excited state 4: excitation energy (eV) = 3.2941
Total energy for state 4: -154.50778190 au
<S**2> : 0.0207
S( 1) --> S( 2) amplitude = 0.9920 alpha
Excited state 5: excitation energy (eV) = 4.0931
Total energy for state 5: -154.47842082 au
<S**2> : 1.0117
D( 13) --> S( 1) amplitude = 0.9940
Excited state 6: excitation energy (eV) = 5.1109
Total energy for state 6: -154.44101629 au
<S**2> : 1.0061
D( 12) --> S( 1) amplitude = -0.5703
S( 2) --> V( 5) amplitude = 0.8160 alpha
Excited state 7: excitation energy (eV) = 5.1572
Total energy for state 7: -154.43931569 au
<S**2> : 1.0088
S( 2) --> V( 2) amplitude = 0.9095 alpha
S( 2) --> V( 6) amplitude = -0.3957 alpha
Excited state 8: excitation energy (eV) = 5.5288
Total energy for state 8: -154.42565795 au
<S**2> : 1.0091
S( 2) --> V( 1) amplitude = 0.9906 alpha
Excited state 9: excitation energy (eV) = 5.9916
Total energy for state 9: -154.40865248 au
<S**2> : 1.0157
D( 11) --> S( 1) amplitude = 0.9911
Excited state 10: excitation energy (eV) = 6.0131
Total energy for state 10: -154.40786073 au
<S**2> : 1.0126
D( 10) --> S( 1) amplitude = -0.3995
D( 13) --> S( 2) amplitude = 0.9118
Excited state 11: excitation energy (eV) = 6.1018
Total energy for state 11: -154.40460039 au
<S**2> : 1.0109
S( 2) --> V( 3) amplitude = 0.9845 alpha
Excited state 12: excitation energy (eV) = 6.2971
Total energy for state 12: -154.39742432 au
<S**2> : 1.0118
S( 2) --> V( 4) amplitude = 0.9745 alpha
Excited state 13: excitation energy (eV) = 6.3889
Total energy for state 13: -154.39405155 au
<S**2> : 1.0060
D( 12) --> S( 1) amplitude = 0.8183
S( 2) --> V( 5) amplitude = 0.5722 alpha
Excited state 14: excitation energy (eV) = 6.3974
Total energy for state 14: -154.39373667 au
<S**2> : 1.0099
D( 10) --> S( 1) amplitude = 0.9117
D( 13) --> S( 2) amplitude = 0.4000
Excited state 15: excitation energy (eV) = 6.8848
Total energy for state 15: -154.37582698 au
<S**2> : 1.0098
S( 2) --> V( 2) amplitude = 0.3958 alpha
S( 2) --> V( 6) amplitude = 0.9038 alpha
Excited state 16: excitation energy (eV) = 7.3245
Total energy for state 16: -154.35966623 au
<S**2> : 1.0100
S( 1) --> V( 2) amplitude = 0.9041 alpha
S( 1) --> V( 6) amplitude = -0.4077 alpha
Excited state 17: excitation energy (eV) = 7.5285
Total energy for state 17: -154.35217104 au
<S**2> : 1.0079
S( 2) --> V( 7) amplitude = 0.9920 alpha
Excited state 18: excitation energy (eV) = 7.7481
Total energy for state 18: -154.34409887 au
<S**2> : 1.0131
S( 1) --> V( 1) amplitude = 0.9799 alpha
Excited state 19: excitation energy (eV) = 8.0344
Total energy for state 19: -154.33358107 au
<S**2> : 1.0174
D( 11) --> S( 2) amplitude = 0.9897
Excited state 20: excitation energy (eV) = 8.3434
Total energy for state 20: -154.32222528 au
<S**2> : 1.0206
D( 10) --> S( 2) amplitude = 0.7684
S( 1) --> V( 3) amplitude = 0.6145 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 191.50s
System time 0.00s
Wall time 213.57s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.308 -10.307 -10.307 -10.307 -0.987 -0.788 -0.714 -0.615
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.613 -0.487 -0.484 -0.483 -0.405 -0.305 -0.223
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.115 0.141 0.142 0.161 0.162 0.204 0.250 0.280
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.322 0.331 0.333 0.375 0.396 0.411 0.421 0.431
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u
0.432 0.493 0.498 0.517 0.523 0.527 0.561 0.600
8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 3 B1u
0.602 0.606 0.688 0.748 0.776 0.793 0.794 0.832
7 B1g 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.927 0.956 0.976 0.996 1.017 1.042 1.058 1.074
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.077 1.096 1.129 1.170 1.190 1.224 1.243 1.267
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.316 1.354 1.357 1.375 1.383 1.392 1.393 1.483
4 Au 14 Ag 11 B1g 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.508 1.614 1.635 1.666 1.674 1.718 1.785 1.834
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.910 1.916 2.016 2.186 2.217 2.366 2.408 2.425
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.442 2.447 2.454 2.494 2.549 2.587 2.601 2.677
8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.690 2.729 2.780 2.782 2.804 2.809 2.958 2.961
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
2.980 2.988 3.017 3.035 3.040 3.051 3.080 3.122
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.135 3.167 3.197 3.216 3.222 3.228 3.254 3.264
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.343 3.357 3.387 3.419 3.443 3.498 3.532 3.542
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.561 3.565 3.625 3.633 3.654 3.666 3.667 3.670
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.687 3.775 3.826 3.885 3.885 3.895 3.948 3.960
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
4.017 4.027 4.029 4.061 4.075 4.110 4.111 4.237
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.239 4.266 4.365 4.415 4.453 4.486 4.490 4.544
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.615 4.752 4.759 4.778 4.862 4.902 4.930 4.940
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.966 5.001 5.093 5.121 5.124 5.182 5.208 5.245
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.287 5.346 5.742 5.761 5.770 5.793 6.112 6.252
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.376 6.396 6.836 7.036 7.671 7.704 7.833 8.231
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.364 8.428 8.500 9.472 9.627 11.519 14.738 19.594
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.680
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.302 -10.302 -10.301 -10.301 -0.961 -0.758 -0.689 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.597 -0.478 -0.470 -0.400 -0.394
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.036 0.034 0.143 0.148 0.163 0.166 0.190 0.211
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.249 0.282 0.321 0.339 0.342 0.383 0.411 0.424
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.432 0.440 0.441 0.501 0.517 0.522 0.527 0.533
8 Ag 6 B2u 2 B3g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
0.561 0.609 0.614 0.623 0.718 0.748 0.790 0.793
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u
0.808 0.848 0.929 0.960 0.981 1.001 1.021 1.061
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
1.062 1.075 1.087 1.113 1.133 1.172 1.200 1.227
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.245 1.276 1.333 1.361 1.364 1.387 1.392 1.396
10 B1g 12 B2u 4 Au 14 Ag 11 B1g 13 B3u 5 B2g 13 B2u
1.408 1.484 1.527 1.617 1.640 1.682 1.687 1.721
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g
1.800 1.858 1.922 1.934 2.035 2.190 2.227 2.383
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.428 2.438 2.455 2.467 2.486 2.515 2.565 2.607
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.617 2.684 2.713 2.751 2.790 2.801 2.819 2.820
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g
2.974 2.990 2.993 3.011 3.037 3.055 3.061 3.063
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.102 3.153 3.161 3.185 3.207 3.238 3.249 3.250
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u
3.275 3.281 3.348 3.394 3.405 3.434 3.453 3.506
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.538 3.567 3.570 3.572 3.642 3.662 3.668 3.689
24 Ag 11 B2g 22 B2u 9 Au 25 Ag 12 B1u 23 B2u 11 B3g
3.690 3.690 3.698 3.780 3.842 3.890 3.898 3.914
10 Au 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.952 3.967 4.034 4.044 4.051 4.061 4.080 4.124
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
4.128 4.247 4.258 4.282 4.370 4.417 4.454 4.497
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u
4.497 4.547 4.641 4.775 4.778 4.786 4.877 4.904
28 Ag 25 B1g 14 B3g 15 B1u 13 Au 29 Ag 27 B2u 28 B2u
4.941 4.942 4.989 5.005 5.097 5.125 5.141 5.198
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.227 5.259 5.293 5.351 5.748 5.766 5.790 5.800
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.124 6.259 6.383 6.409 6.844 7.045 7.679 7.724
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.845 8.247 8.370 8.444 8.515 9.479 9.633 11.524
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.745 19.600 29.688
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.156643 0.494186
2 C -0.156643 0.494186
3 C -0.156643 0.494186
4 C -0.156643 0.494186
5 H 0.156643 0.005814
6 H 0.156643 0.005814
7 H 0.156643 0.005814
8 H 0.156643 0.005814
--------------------------------------------------------
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 -20.5055 XY 0.0000 YY -22.2446
XZ 0.0000 YZ -0.0000 ZZ -26.8589
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 -132.0517 XXXY 0.0000 XXYY -31.4352
XYYY 0.0000 YYYY -112.9762 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -31.3593 XYZZ 0.0000 YYZZ -27.9132
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7609
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:23:052021FriFeb2613:23:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 337.38s(wall), 313.54s(cpu)
Fri Feb 26 13:23:05 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

39
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.inp Normal file
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@ -0,0 +1,39 @@
$comment
SF-LC-wPBE08
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

608
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.log Normal file
View File

@ -0,0 +1,608 @@
Running Job 1 of 1 cbutadiene_square_sf_lc_wpbe08.inp
qchem cbutadiene_square_sf_lc_wpbe08.inp_3585.0 /mnt/beegfs/tmpdir/qchem3585/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_lc_wpbe08.inp_3585.0 /mnt/beegfs/tmpdir/qchem3585/
Welcome to Q-Chem
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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 Feb 26 13:28:00 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem3585//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-LC-wPBE08
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 -0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49319151 hartrees
There are 15 alpha and 13 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-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -39.3629326309 2.18e-02
2 857.7975281419 3.97e+00
3 857.4261824778 3.96e+00
4 859.4690589226 3.96e+00
5 862.9048889163 3.97e+00
6 862.3476371273 3.97e+00
7 864.5933918906 3.97e+00
8 867.1755655736 3.97e+00
9 866.9466222347 3.97e+00
10 865.3055656534 3.97e+00
11 864.1472390005 3.97e+00
12 865.2098780340 3.97e+00
13 866.9437755509 3.98e+00
14 869.0043905313 3.98e+00
15 870.0180898239 3.98e+00
16 867.8300455652 3.98e+00
17 -2871.4348168615 6.72e+00
18 139.4931432754 2.37e-01
19 1140.8135172823 1.80e+01
20 -4272.6921278936 4.06e+00
21 -234.2253543780 1.78e-01
22 -238.0941859859 1.13e-01
23 633.8140344816 2.84e+00
24 631.7934502009 3.06e+00
25 511.4621345985 2.41e+00
26 -3346.6800350882 3.16e+00
27 -19708.4282315473 1.95e+01
28 -16778.1207324138 1.75e+01
29 -11246.1813615346 1.21e+01
30 696.0757298323 9.28e-01
31 1042.6527806698 1.30e+00
32 -541775.8929726463 5.44e+02
33 446.0749005527 4.30e-01
34 -96.5759056127 1.94e-01
35 137.4052613017 3.97e-01
36 -226406.8380196340 2.73e+02
37 131.5479193998 2.96e-01
38 -111.6549937198 5.86e-02
39 -89.4047306080 8.17e-02
40 -87.8255634663 8.16e-02
41 -96.0566495832 7.31e-02
42 -179.1362869447 5.03e-02
43 -155.3758346885 5.26e-02
44 -129.9203964591 5.38e-02
45 25.3304386634 2.57e-01
46 -124.3682826507 5.32e-02
47 -8734.1993446014 5.62e+00
48 -428.3281427756 8.78e-01
49 -131.6243173562 4.66e-02
50 -127.1384725109 4.92e-02
51 -127.6943854353 4.70e-02
52 -130.5253709336 4.19e-02
53 -129.9128762030 4.14e-02
54 -129.9697098137 4.21e-02
55 -129.6287105578 4.28e-02
56 -129.3038710940 4.39e-02
57 -129.5557712540 4.35e-02
58 -126.4654358153 4.76e-02
59 -126.8924621737 4.68e-02
60 -130.5347775833 4.06e-02
61 -129.1566822666 4.14e-02
62 -128.3937750108 4.21e-02
63 -129.3561167097 4.29e-02
64 -135.2788215853 2.54e-02
65 -135.9479085540 2.59e-02
66 -139.8779810872 2.29e-02
67 -139.6200514811 2.51e-02
68 -140.4127656300 2.17e-02
69 -137.4578701340 2.40e-02
70 -149.5272056494 1.32e-02
71 -154.2942808408 3.59e-03
72 -154.5714660198 1.18e-03
73 -154.5983951010 1.79e-04
74 -154.5993119681 4.89e-05
75 -154.5994281938 1.54e-05
76 -154.5994420320 3.86e-06
77 -154.5994430681 9.15e-07
78 -154.5994431308 1.06e-07
79 -154.5994431323 1.63e-08
80 -154.5994431319 2.63e-09
81 -154.5994431319 4.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 178.04s wall 182.00s
<S^2> = 2.007225248
SCF energy in the final basis set = -154.5994431319
Total energy in the final basis set = -154.5994431319
Spin-flip DFT 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 0.014983 0.000910
2 0 20 0.004321 0.000667
3 0 20 0.001656 0.000313
4 2 18 0.000414 0.000049
5 6 14 0.000106 0.000013
6 10 10 0.000021 0.000002
7 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.1943
Total energy for state 1: -154.55555269 au
<S**2> : 0.0314
S( 1) --> S( 1) amplitude = 0.7007 alpha
S( 2) --> S( 2) amplitude = 0.7007 alpha
Excited state 2: excitation energy (eV) = 1.2560
Total energy for state 2: -154.55328552 au
<S**2> : 2.0118
S( 1) --> S( 1) amplitude = 0.7046 alpha
S( 2) --> S( 2) amplitude = -0.7046 alpha
Excited state 3: excitation energy (eV) = 1.7647
Total energy for state 3: -154.53459049 au
<S**2> : 0.0122
S( 1) --> S( 2) amplitude = 0.7046 alpha
S( 2) --> S( 1) amplitude = -0.7046 alpha
Excited state 4: excitation energy (eV) = 1.8577
Total energy for state 4: -154.53117300 au
<S**2> : 0.0098
S( 1) --> S( 2) amplitude = 0.7049 alpha
S( 2) --> S( 1) amplitude = 0.7049 alpha
Excited state 5: excitation energy (eV) = 6.4010
Total energy for state 5: -154.36421125 au
<S**2> : 1.0193
D( 12) --> S( 1) amplitude = 0.7003
D( 13) --> S( 2) amplitude = 0.7003
Excited state 6: excitation energy (eV) = 6.4311
Total energy for state 6: -154.36310343 au
<S**2> : 1.0198
D( 12) --> S( 1) amplitude = -0.7001
D( 13) --> S( 2) amplitude = 0.7001
Excited state 7: excitation energy (eV) = 6.7244
Total energy for state 7: -154.35232651 au
<S**2> : 1.0072
D( 10) --> S( 1) amplitude = 0.6168
S( 1) --> V( 5) amplitude = 0.7751 alpha
Excited state 8: excitation energy (eV) = 6.7244
Total energy for state 8: -154.35232651 au
<S**2> : 1.0072
D( 10) --> S( 2) amplitude = 0.6168
S( 2) --> V( 5) amplitude = 0.7751 alpha
Excited state 9: excitation energy (eV) = 6.7873
Total energy for state 9: -154.35001442 au
<S**2> : 1.0277
D( 12) --> S( 2) amplitude = 0.6928
D( 13) --> S( 1) amplitude = -0.6928
Excited state 10: excitation energy (eV) = 6.8606
Total energy for state 10: -154.34731921 au
<S**2> : 1.0100
D( 12) --> S( 2) amplitude = 0.6999
D( 13) --> S( 1) amplitude = 0.6999
Excited state 11: excitation energy (eV) = 7.1713
Total energy for state 11: -154.33590127 au
<S**2> : 1.0208
S( 2) --> V( 1) amplitude = 0.9378 alpha
S( 2) --> V( 4) amplitude = 0.2762 alpha
Excited state 12: excitation energy (eV) = 7.1713
Total energy for state 12: -154.33590127 au
<S**2> : 1.0208
S( 1) --> V( 1) amplitude = 0.9378 alpha
S( 1) --> V( 4) amplitude = -0.2762 alpha
Excited state 13: excitation energy (eV) = 7.3598
Total energy for state 13: -154.32897593 au
<S**2> : 1.0257
D( 11) --> S( 2) amplitude = 0.9863
Excited state 14: excitation energy (eV) = 7.3598
Total energy for state 14: -154.32897593 au
<S**2> : 1.0257
D( 11) --> S( 1) amplitude = 0.9863
Excited state 15: excitation energy (eV) = 7.4124
Total energy for state 15: -154.32704392 au
<S**2> : 1.0263
S( 1) --> V( 2) amplitude = -0.6786 alpha
S( 1) --> V( 6) amplitude = -0.1529 alpha
S( 2) --> V( 3) amplitude = 0.6786 alpha
S( 2) --> V( 7) amplitude = 0.1529 alpha
Excited state 16: excitation energy (eV) = 7.5092
Total energy for state 16: -154.32348497 au
<S**2> : 1.0212
S( 1) --> V( 2) amplitude = 0.6833 alpha
S( 2) --> V( 3) amplitude = 0.6833 alpha
Excited state 17: excitation energy (eV) = 7.6690
Total energy for state 17: -154.31761216 au
<S**2> : 1.0128
S( 1) --> V( 3) amplitude = 0.6342 alpha
S( 1) --> V( 7) amplitude = 0.2984 alpha
S( 2) --> V( 2) amplitude = -0.6342 alpha
S( 2) --> V( 6) amplitude = -0.2984 alpha
Excited state 18: excitation energy (eV) = 7.7581
Total energy for state 18: -154.31433793 au
<S**2> : 1.0121
S( 1) --> V( 3) amplitude = 0.6388 alpha
S( 1) --> V( 7) amplitude = 0.2825 alpha
S( 2) --> V( 2) amplitude = 0.6388 alpha
S( 2) --> V( 6) amplitude = 0.2825 alpha
Excited state 19: excitation energy (eV) = 8.3574
Total energy for state 19: -154.29231538 au
<S**2> : 1.0124
S( 1) --> V( 1) amplitude = 0.2908 alpha
S( 1) --> V( 4) amplitude = 0.9404 alpha
S( 1) --> V( 14) amplitude = 0.1521 alpha
Excited state 20: excitation energy (eV) = 8.3574
Total energy for state 20: -154.29231538 au
<S**2> : 1.0124
S( 2) --> V( 1) amplitude = -0.2908 alpha
S( 2) --> V( 4) amplitude = 0.9404 alpha
S( 2) --> V( 14) amplitude = 0.1521 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 82.84s
System time 0.00s
Wall time 106.85s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.156 -10.156 -10.156 -10.156 -1.062 -0.813 -0.813 -0.669
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.665 -0.547 -0.531 -0.491 -0.491 -0.303 -0.303
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.129 0.148 0.162 0.162 0.170 0.267 0.269 0.269
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.343 0.352 0.380 0.426 0.426 0.428 0.428 0.436
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
0.456 0.516 0.544 0.545 0.545 0.576 0.576 0.579
6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 5 B1g
0.633 0.653 0.693 0.798 0.798 0.824 0.824 0.867
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
0.954 1.006 1.012 1.027 1.096 1.096 1.100 1.109
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
1.109 1.120 1.179 1.179 1.256 1.256 1.268 1.277
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
1.365 1.386 1.397 1.429 1.429 1.430 1.430 1.517
1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
1.540 1.682 1.697 1.699 1.718 1.784 1.784 1.901
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
1.901 1.961 2.064 2.249 2.249 2.481 2.483 2.493
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 6 A2u 2 B1u 16 Eu
2.493 2.493 2.495 2.502 2.569 2.600 2.689 2.689
16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
2.744 2.744 2.860 2.860 2.875 2.910 2.976 2.986
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
3.000 3.000 3.042 3.098 3.098 3.119 3.185 3.186
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
3.186 3.216 3.243 3.243 3.249 3.259 3.288 3.288
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
3.363 3.406 3.426 3.491 3.491 3.609 3.611 3.611
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
3.633 3.662 3.673 3.673 3.679 3.694 3.694 3.706
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
3.728 3.872 3.872 3.877 3.921 3.977 3.990 3.990
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
4.019 4.019 4.069 4.104 4.136 4.148 4.148 4.273
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.352 4.423 4.462 4.462 4.465 4.465 4.544 4.579
9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g
4.746 4.755 4.755 4.800 4.908 4.913 4.975 4.975
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
5.059 5.067 5.170 5.206 5.206 5.252 5.252 5.279
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
5.291 5.360 5.805 5.805 5.839 5.839 6.316 6.428
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
6.429 6.429 7.017 7.017 7.676 7.914 8.054 8.054
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.350 8.350 8.564 9.515 9.537 11.533 16.950 16.950
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
29.713
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.149 -10.149 -10.149 -10.149 -1.038 -0.782 -0.782 -0.660
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.648 -0.519 -0.483 -0.483 -0.432
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.030 0.030 0.150 0.166 0.166 0.174 0.232 0.276
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
0.276 0.279 0.348 0.370 0.386 0.453 0.453 0.455
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g
0.457 0.460 0.460 0.551 0.552 0.554 0.554 0.583
6 A1g 2 Eg 2 Eg 7 A1g 2 B2u 7 Eu 7 Eu 8 Eu
0.583 0.591 0.641 0.683 0.744 0.805 0.805 0.847
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.847 0.886 0.963 1.012 1.030 1.032 1.104 1.104
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
1.111 1.133 1.138 1.138 1.185 1.185 1.272 1.277
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
1.277 1.280 1.393 1.396 1.406 1.435 1.435 1.452
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
1.452 1.536 1.568 1.689 1.707 1.725 1.728 1.798
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
1.798 1.936 1.936 1.970 2.088 2.259 2.259 2.508
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 13 A1g
2.509 2.510 2.510 2.511 2.511 2.541 2.590 2.614
2 B1u 11 B1g 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
2.700 2.700 2.772 2.772 2.877 2.877 2.897 2.913
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
2.991 3.005 3.020 3.020 3.064 3.122 3.122 3.147
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
3.207 3.211 3.211 3.244 3.266 3.271 3.271 3.286
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.312 3.312 3.370 3.442 3.442 3.500 3.500 3.615
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g
3.624 3.624 3.640 3.685 3.698 3.698 3.702 3.702
22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 23 Eu 23 Eu
3.702 3.726 3.752 3.876 3.876 3.895 3.923 3.979
9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
4.015 4.015 4.031 4.031 4.094 4.104 4.141 4.166
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
4.166 4.282 4.377 4.427 4.465 4.465 4.487 4.487
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.550 4.581 4.769 4.769 4.774 4.816 4.915 4.933
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
4.978 4.978 5.071 5.089 5.186 5.223 5.223 5.257
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
5.257 5.299 5.309 5.362 5.810 5.810 5.843 5.859
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
6.323 6.432 6.443 6.443 7.024 7.024 7.696 7.924
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
8.064 8.064 8.370 8.370 8.583 9.524 9.545 11.542
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
16.960 16.960 29.723
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.153856 0.523473
2 C -0.153856 0.523473
3 C -0.153856 0.523473
4 C -0.153856 0.523473
5 H 0.153856 -0.023473
6 H 0.153856 -0.023473
7 H 0.153856 -0.023473
8 H 0.153856 -0.023473
--------------------------------------------------------
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 -21.2176 XY -0.0000 YY -21.2176
XZ -0.0000 YZ -0.0000 ZZ -26.7281
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 -105.0251 XXXY -0.0000 XXYY -44.8196
XYYY -0.0000 YYYY -105.0251 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.0087 XYZZ -0.0000 YYZZ -29.0087
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -31.2299
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:32:492021FriFeb2613:32:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
Total job time: 289.27s(wall), 261.23s(cpu)
Fri Feb 26 13:32:49 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

39
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.inp Normal file
View File

@ -0,0 +1,39 @@
$comment
SF-wB97X-D
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

555
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.log Normal file
View File

@ -0,0 +1,555 @@
Running Job 1 of 1 cbutadiene_square_sf_wb97x_d.inp
qchem cbutadiene_square_sf_wb97x_d.inp_2924.0 /mnt/beegfs/tmpdir/qchem2924/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_wb97x_d.inp_2924.0 /mnt/beegfs/tmpdir/qchem2924/
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 Feb 26 13:16:10 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem2924//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-D
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 -0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49142164 hartrees
There are 15 alpha and 13 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-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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
-----------------------------------------------------------------------
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-2 standard quadrature grid
Dispersion: Grimme D
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -39.7214594208 2.16e-02
2 1319.1447438761 6.12e+00
3 1319.1576336239 6.11e+00
4 1317.8840584732 6.11e+00
5 1317.9845608543 6.11e+00
6 1325.8812407798 6.13e+00
7 1326.3471275916 6.13e+00
8 1323.1755130011 6.12e+00
9 1325.3362515218 6.13e+00
10 1324.2721791973 6.12e+00
11 1324.5842438944 6.12e+00
12 1322.9682903185 6.12e+00
13 1322.0520114272 6.12e+00
14 1317.9548353753 6.12e+00
15 1319.5361887074 6.12e+00
16 1319.8314493739 6.13e+00
17 -7.2419914507 1.07e-01
18 -148.8767787076 1.77e-02
19 -142.0626654776 1.79e-02
20 -153.9314668117 5.49e-03
21 -154.6422352088 7.98e-04
22 -154.6633980786 1.41e-04
23 -154.6638024547 4.02e-05
24 -154.6638359439 5.16e-06
25 -154.6638368740 9.47e-07
26 -154.6638369185 1.87e-07
27 -154.6638369205 3.39e-08
28 -154.6638369205 7.59e-09
29 -154.6638369206 1.32e-09
30 -154.6638369205 1.66e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 99.95s wall 102.00s
<S^2> = 2.005754891
SCF energy in the final basis set = -154.6638369205
Total energy in the final basis set = -154.6638369205
Spin-flip DFT 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 0.010032 0.000664
2 0 20 0.002705 0.000525
3 0 20 0.000968 0.000216
4 4 16 0.000214 0.000030
5 8 12 0.000056 0.000009
6 18 2 0.000011 0.000002
7 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8582
Total energy for state 1: -154.63229969 au
<S**2> : 0.0212
S( 1) --> S( 1) amplitude = -0.7033 alpha
S( 2) --> S( 2) amplitude = 0.7033 alpha
Excited state 2: excitation energy (eV) = 0.8629
Total energy for state 2: -154.63212580 au
<S**2> : 2.0083
S( 1) --> S( 1) amplitude = 0.7056 alpha
S( 2) --> S( 2) amplitude = 0.7056 alpha
Excited state 3: excitation energy (eV) = 1.4505
Total energy for state 3: -154.61053095 au
<S**2> : 0.0110
S( 1) --> S( 2) amplitude = 0.7063 alpha
S( 2) --> S( 1) amplitude = 0.7063 alpha
Excited state 4: excitation energy (eV) = 1.5313
Total energy for state 4: -154.60756259 au
<S**2> : 0.0101
S( 1) --> S( 2) amplitude = -0.7064 alpha
S( 2) --> S( 1) amplitude = 0.7064 alpha
Excited state 5: excitation energy (eV) = 6.1600
Total energy for state 5: -154.43746072 au
<S**2> : 1.0130
D( 12) --> S( 1) amplitude = 0.7039
D( 13) --> S( 2) amplitude = 0.7039
Excited state 6: excitation energy (eV) = 6.1626
Total energy for state 6: -154.43736571 au
<S**2> : 1.0060
D( 10) --> S( 1) amplitude = -0.5750
S( 1) --> V( 5) amplitude = 0.8121 alpha
Excited state 7: excitation energy (eV) = 6.1626
Total energy for state 7: -154.43736571 au
<S**2> : 1.0060
D( 10) --> S( 2) amplitude = 0.5750
S( 2) --> V( 5) amplitude = 0.8121 alpha
Excited state 8: excitation energy (eV) = 6.2091
Total energy for state 8: -154.43565773 au
<S**2> : 1.0140
D( 12) --> S( 1) amplitude = -0.7037
D( 13) --> S( 2) amplitude = 0.7037
Excited state 9: excitation energy (eV) = 6.4502
Total energy for state 9: -154.42679549 au
<S**2> : 1.0092
D( 12) --> S( 2) amplitude = 0.7041
D( 13) --> S( 1) amplitude = 0.7041
Excited state 10: excitation energy (eV) = 6.4635
Total energy for state 10: -154.42630644 au
<S**2> : 1.0172
D( 12) --> S( 2) amplitude = -0.6998
D( 13) --> S( 1) amplitude = 0.6998
Excited state 11: excitation energy (eV) = 6.5381
Total energy for state 11: -154.42356696 au
<S**2> : 1.0124
S( 2) --> V( 1) amplitude = 0.9696 alpha
S( 2) --> V( 4) amplitude = 0.1990 alpha
Excited state 12: excitation energy (eV) = 6.5381
Total energy for state 12: -154.42356696 au
<S**2> : 1.0124
S( 1) --> V( 1) amplitude = 0.9696 alpha
S( 1) --> V( 4) amplitude = -0.1990 alpha
Excited state 13: excitation energy (eV) = 6.8248
Total energy for state 13: -154.41302873 au
<S**2> : 1.0165
S( 1) --> V( 2) amplitude = 0.6929 alpha
S( 2) --> V( 3) amplitude = 0.6929 alpha
Excited state 14: excitation energy (eV) = 6.8602
Total energy for state 14: -154.41173081 au
<S**2> : 1.0134
S( 1) --> V( 2) amplitude = 0.6944 alpha
S( 2) --> V( 3) amplitude = -0.6944 alpha
Excited state 15: excitation energy (eV) = 7.0242
Total energy for state 15: -154.40570134 au
<S**2> : 1.0073
S( 1) --> V( 3) amplitude = 0.6811 alpha
S( 1) --> V( 8) amplitude = -0.1815 alpha
S( 2) --> V( 2) amplitude = 0.6811 alpha
S( 2) --> V( 7) amplitude = 0.1815 alpha
Excited state 16: excitation energy (eV) = 7.0514
Total energy for state 16: -154.40470332 au
<S**2> : 1.0072
S( 1) --> V( 3) amplitude = -0.6809 alpha
S( 1) --> V( 8) amplitude = 0.1728 alpha
S( 2) --> V( 2) amplitude = 0.6809 alpha
S( 2) --> V( 7) amplitude = 0.1728 alpha
Excited state 17: excitation energy (eV) = 7.0752
Total energy for state 17: -154.40382683 au
<S**2> : 1.0161
D( 11) --> S( 2) amplitude = 0.9930
Excited state 18: excitation energy (eV) = 7.0752
Total energy for state 18: -154.40382683 au
<S**2> : 1.0161
D( 11) --> S( 1) amplitude = 0.9930
Excited state 19: excitation energy (eV) = 7.5100
Total energy for state 19: -154.38784929 au
<S**2> : 1.0093
S( 1) --> V( 1) amplitude = 0.2079 alpha
S( 1) --> V( 4) amplitude = 0.9687 alpha
Excited state 20: excitation energy (eV) = 7.5100
Total energy for state 20: -154.38784929 au
<S**2> : 1.0093
S( 2) --> V( 1) amplitude = -0.2079 alpha
S( 2) --> V( 4) amplitude = 0.9687 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 155.57s
System time 0.00s
Wall time 171.06s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.305 -10.304 -10.304 -10.304 -0.991 -0.748 -0.748 -0.615
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.611 -0.485 -0.484 -0.448 -0.448 -0.262 -0.262
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.118 0.141 0.156 0.156 0.164 0.248 0.252 0.252
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.325 0.331 0.355 0.404 0.404 0.406 0.408 0.408
2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g 2 Eg 2 Eg
0.429 0.494 0.521 0.521 0.523 0.548 0.548 0.564
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.607 0.623 0.669 0.772 0.772 0.788 0.788 0.832
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
0.927 0.971 0.985 0.992 1.059 1.059 1.063 1.075
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
1.075 1.079 1.142 1.142 1.225 1.225 1.228 1.239
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
1.327 1.347 1.357 1.389 1.389 1.390 1.390 1.486
1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g
1.503 1.643 1.661 1.673 1.677 1.743 1.743 1.873
4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu 14 Eu 6 Eg
1.873 1.923 2.028 2.210 2.210 2.440 2.444 2.451
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 6 A2u 2 B1u 16 Eu
2.451 2.452 2.454 2.468 2.529 2.554 2.646 2.646
16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
2.707 2.707 2.818 2.818 2.833 2.865 2.935 2.940
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
2.958 2.958 3.001 3.056 3.056 3.078 3.144 3.146
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
3.146 3.178 3.202 3.202 3.205 3.216 3.248 3.248
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
3.325 3.366 3.392 3.454 3.454 3.568 3.570 3.570
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
3.594 3.627 3.633 3.633 3.641 3.657 3.657 3.667
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
3.687 3.835 3.835 3.835 3.883 3.939 3.954 3.954
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
3.979 3.979 4.034 4.066 4.096 4.111 4.111 4.232
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.315 4.383 4.426 4.426 4.427 4.427 4.508 4.543
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
4.712 4.721 4.721 4.756 4.870 4.886 4.937 4.937
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
5.026 5.030 5.140 5.164 5.164 5.215 5.215 5.252
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
5.257 5.319 5.767 5.767 5.799 5.806 6.291 6.390
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
6.409 6.409 6.982 6.982 7.649 7.886 8.047 8.047
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.329 8.329 8.547 9.507 9.542 11.559 17.011 17.011
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
29.850
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.299 -10.298 -10.298 -10.298 -0.966 -0.720 -0.720 -0.605
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.595 -0.470 -0.438 -0.438 -0.402
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.001 0.001 0.143 0.159 0.159 0.168 0.192 0.248
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 A1g
0.257 0.257 0.324 0.339 0.360 0.414 0.414 0.423
5 Eu 5 Eu 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g
0.426 0.426 0.429 0.519 0.526 0.526 0.528 0.554
2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.554 0.563 0.614 0.643 0.703 0.771 0.771 0.802
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.802 0.848 0.928 0.974 0.992 0.996 1.062 1.062
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
1.067 1.089 1.093 1.093 1.144 1.144 1.231 1.235
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
1.235 1.241 1.343 1.356 1.363 1.393 1.393 1.405
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
1.405 1.487 1.522 1.649 1.666 1.678 1.694 1.753
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
1.753 1.898 1.898 1.928 2.050 2.217 2.217 2.461
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g
2.461 2.463 2.467 2.470 2.470 2.500 2.549 2.570
2 B1u 13 A1g 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
2.654 2.654 2.729 2.729 2.833 2.833 2.855 2.870
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
2.946 2.965 2.980 2.980 3.022 3.075 3.075 3.101
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
3.163 3.167 3.167 3.200 3.224 3.231 3.231 3.236
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.267 3.267 3.331 3.406 3.409 3.464 3.464 3.573
10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g
3.581 3.581 3.599 3.648 3.657 3.657 3.665 3.665
22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 9 A2u 23 Eu
3.665 3.688 3.711 3.839 3.839 3.853 3.886 3.941
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
3.977 3.977 3.991 3.991 4.057 4.067 4.100 4.127
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
4.127 4.242 4.334 4.388 4.427 4.427 4.450 4.450
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.515 4.545 4.734 4.734 4.736 4.772 4.878 4.900
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
4.938 4.938 5.033 5.047 5.152 5.180 5.180 5.220
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
5.220 5.265 5.271 5.323 5.773 5.773 5.811 5.819
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
6.299 6.397 6.420 6.420 6.991 6.991 7.670 7.898
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
8.054 8.054 8.345 8.345 8.561 9.515 9.548 11.564
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
17.018 17.018 29.857
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.159955 0.493904
2 C -0.159955 0.493904
3 C -0.159955 0.493904
4 C -0.159955 0.493904
5 H 0.159955 0.006096
6 H 0.159955 0.006096
7 H 0.159955 0.006096
8 H 0.159955 0.006096
--------------------------------------------------------
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 -21.4170 XY -0.0000 YY -21.4170
XZ -0.0000 YZ -0.0000 ZZ -26.7631
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 -106.5561 XXXY -0.0000 XXYY -44.7850
XYYY -0.0000 YYYY -106.5561 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.1191 XYZZ 0.0000 YYZZ -29.1191
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -31.4999
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:20:452021FriFeb2613:20:452021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
Total job time: 275.08s(wall), 255.87s(cpu)
Fri Feb 26 13:20:45 2021
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