
Running Job 1 of 1 CBD_sf_td_B2PLYP_avqz.inp
qchem CBD_sf_td_B2PLYP_avqz.inp_9090.0 /mnt/beegfs/tmpdir/qchem9090/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avqz.inp_9090.0 /mnt/beegfs/tmpdir/qchem9090/
                  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 Wed Mar  3 18:45:44 2021  

Host: 
0

     Scratch files written to /mnt/beegfs/tmpdir/qchem9090//
 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-B2PLYP
$end

$molecule
0 3
C            -0.78248546      -0.67208001       0.00000000
C             0.78248546      -0.67208001       0.00000000
C            -0.78248546       0.67208001       0.00000000
C             0.78248546       0.67208001       0.00000000
H            -1.54227765      -1.43404123      -0.00000000
H             1.54227765      -1.43404123       0.00000000
H            -1.54227765       1.43404123       0.00000000
H             1.54227765       1.43404123      -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = B2PLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
MEM_STATIC = 5000
AO2MO_DISK = 3000
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.7824854600     0.6720800100    -0.0000000000
    2      C      -0.7824854600     0.6720800100     0.0000000000
    3      C       0.7824854600    -0.6720800100    -0.0000000000
    4      C      -0.7824854600    -0.6720800100     0.0000000000
    5      H       1.5422776500     1.4340412300    -0.0000000000
    6      H      -1.5422776500     1.4340412300     0.0000000000
    7      H       1.5422776500    -1.4340412300    -0.0000000000
    8      H      -1.5422776500    -1.4340412300     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 D2h   NOp =  8
 Largest Abelian Subgroup              D2h   NOp =  8
 Nuclear Repulsion Energy =          98.83857161 hartrees
 There are       15 alpha and       13 beta electrons
 Requested basis set is aug-cc-pVQZ
 There are 136 shells and 504 basis functions

 Total QAlloc Memory Limit   5000 MB
 Mega-Array Size      4888 MB
 MEM_STATIC part      5000 MB

                       Distance Matrix (Angstroms)
             C (  1)   C (  2)   C (  3)   C (  4)   H (  5)   H (  6)
   C (  2)  1.564971
   C (  3)  1.344160  2.062983
   C (  4)  2.062983  1.344160  1.564971
   H (  5)  1.076043  2.446448  2.238980  3.136920
   H (  6)  2.446448  1.076043  3.136920  2.238980  3.084555
   H (  7)  2.238980  3.136920  1.076043  2.446448  2.868082  4.211933
   H (  8)  3.136920  2.238980  2.446448  1.076043  4.211933  2.868082
             H (  7)
   H (  8)  3.084555
 
 A cutoff of  1.0D-12 yielded   9126 shell pairs
 There are    126486 function pairs (    204852 Cartesian)
 Smallest overlap matrix eigenvalue = 6.08E-07
 Linear dependence detected in AO basis
 Tighter screening thresholds may be required for diffuse basis sets
 Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
 Number of orthogonalized atomic orbitals = 503
 Maximum deviation from orthogonality = 1.349E-10

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000022 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 28.000000 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:     0.5300 Hartree-Fock + 0.4700 B88
 Correlation:  0.7300 LYP
 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    -155.4330274771      6.80e-03  
    2    -154.3138118814      5.25e-04  
    3    -154.3344075460      3.76e-04  
    4    -154.3526621553      5.52e-05  
    5    -154.3531118818      6.84e-06  
    6    -154.3531228181      2.58e-06  
    7    -154.3531253172      7.01e-07  
    8    -154.3531255171      1.35e-07  
    9    -154.3531255225      2.76e-08  
   10    -154.3531255239      5.02e-09  
   11    -154.3531255234      7.36e-10  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 1065.41s  wall 1066.00s 
<S^2> =          2.009866462
 SCF   energy in the final basis set =     -154.3531255234
 Total energy in the final basis set =     -154.3531255234
 
 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           8      0.002573    0.000608
   2         0           8      0.000568    0.000127
   3         0           8      0.001204    0.001068
   4         1           7      0.000158    0.000122
   5         4           4      0.000046    0.000024
   6         6           2      0.000014    0.000009
   7         7           1      0.000005    0.000003
   8         8           0      0.000003    0.000001    Roots Converged
 ---------------------------------------------------
 
 ---------------------------------------------------
            SF-DFT Excitation Energies              
 (The first "excited" state might be the ground state) 
 ---------------------------------------------------

 Excited state   1: excitation energy (eV) =   -0.9069
 Total energy for state  1:                  -154.38645491 au
    <S**2>     :  0.0319
    S(  1) --> V(  1) amplitude =  0.1518 alpha
    S(  2) --> S(  1) amplitude =  0.9710 alpha

 Excited state   2: excitation energy (eV) =    0.6174
 Total energy for state  2:                  -154.33043507 au
    <S**2>     :  2.0201
    S(  1) --> S(  1) amplitude =  0.6727 alpha
    S(  2) --> V(  1) amplitude =  0.6916 alpha
    S(  2) --> V( 11) amplitude =  0.2114 alpha

 Excited state   3: excitation energy (eV) =    1.8694
 Total energy for state  3:                  -154.28442455 au
    <S**2>     :  0.0285
    S(  1) --> S(  1) amplitude =  0.7222 alpha
    S(  2) --> V(  1) amplitude = -0.6653 alpha
    S(  2) --> V( 11) amplitude = -0.1519 alpha

 Excited state   4: excitation energy (eV) =    3.5416
 Total energy for state  4:                  -154.22297509 au
    <S**2>     :  0.0458
    S(  1) --> V(  1) amplitude =  0.9320 alpha
    S(  1) --> V( 11) amplitude =  0.2636 alpha
    S(  2) --> S(  1) amplitude = -0.1849 alpha

 Excited state   5: excitation energy (eV) =    3.5503
 Total energy for state  5:                  -154.22265579 au
    <S**2>     :  1.0114
    S(  2) --> S(  2) amplitude =  0.9597 alpha
    S(  2) --> V( 12) amplitude =  0.2515 alpha

 Excited state   6: excitation energy (eV) =    3.8698
 Total energy for state  6:                  -154.21091440 au
    <S**2>     :  1.0118
    S(  2) --> V(  2) amplitude =  0.9059 alpha
    S(  2) --> V(  8) amplitude = -0.3578 alpha

 Excited state   7: excitation energy (eV) =    3.9670
 Total energy for state  7:                  -154.20734077 au
    <S**2>     :  1.0120
    S(  2) --> V(  3) amplitude =  0.9377 alpha
    S(  2) --> V(  9) amplitude =  0.3164 alpha

 Excited state   8: excitation energy (eV) =    4.4735
 Total energy for state  8:                  -154.18872851 au
    <S**2>     :  1.0102
    S(  2) --> V(  5) amplitude =  0.9907 alpha
 
 ---------------------------------------------------
 Setting up for CIS(D)
  SETman timing summary (seconds)
  CPU time              5496.73s
  System time              0.00s
  Wall time             5501.49s
 Algorithm is semi-direct
 Memory given =  703 MB     Disk given = 3000 MB
not enough memory
not enough disk
