loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

CBD D4h outputs

Browse Source
This commit is contained in:
EnzoMonino 2021-03-29 07:18:27 +02:00
parent 5f8fe6fa6a
commit 5ce348d995
4 changed files with 2179 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

948
D4h/spin-flip/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log Normal file
View File

@ -0,0 +1,948 @@
Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/
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 Mar 26 07:46:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21488//
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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 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 6-31+G(d)
There are 28 shells and 80 basis functions
Total memory of 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-14 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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 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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1157473766 4.26e-02
2 -153.6116685752 2.93e-03
3 -153.6528956902 7.51e-04
4 -153.6562312230 1.18e-04
5 -153.6563409599 5.80e-05
6 -153.6563678974 2.82e-05
7 -153.6563766073 8.92e-06
8 -153.6563776254 1.68e-06
9 -153.6563776618 2.84e-07
10 -153.6563776628 6.39e-08
11 -153.6563776628 9.98e-09
12 -153.6563776629 1.51e-09
13 -153.6563776629 2.65e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.16s wall 2.00s
<S^2> = 2.015622841
SCF energy in the final basis set = -153.6563776629
Total energy in the final basis set = -153.6563776629
******************************************************
* C C M A N *
* *
* Anna I. Krylov *
* C. David Sherrill *
* Steven R. Gwaltney *
* Edward F. C. Byrd *
* June 2000 *
* *
* AND *
* *
* Sergey V. Levchenko *
* Lyudmila V. Slipchenko *
* Tao Wang *
* Ana-Maria C. Cristian *
* *
* November 2003 *
* *
* AND *
* *
* Piotr A. Pieniazek *
* C. Melania Oana *
* E. Epifanovsky *
* *
* October 2007 *
* *
* *
******************************************************
Testing symmetry... Orbitals in the original order:
Alpha MOs, Unrestricted
-- Occupied --
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
3.415
22 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.692 -0.536 -0.509 -0.509 -0.380
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
3.018 3.295 3.423
21 Ag 8 B1g 22 Ag
Setting symmetry... Orbitals will be reordered.
No MO reordering is requested
The orbitals are ordered and numbered as follows:
Alpha orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.252 FCORE Ag 1Ag 1
NA -11.251 FCORE B3u 1B3u 2
NA -11.251 FCORE B2u 1B2u 3
NA -11.250 FCORE Ag 2Ag 4
0 -1.197 AOCC Ag 3Ag 5
1 -0.719 AOCC Ag 4Ag 6
2 -0.709 AOCC Ag 5Ag 7
3 -0.554 AOCC B1g 1B1g 8
4 -0.290 AOCC B2g 1B2g 9
5 -0.290 AOCC B3g 1B3g 10
6 -0.566 AOCC B1u 1B1u 11
7 -0.899 AOCC B2u 2B2u 12
8 -0.520 AOCC B2u 3B2u 13
9 -0.899 AOCC B3u 2B3u 14
10 -0.520 AOCC B3u 3B3u 15
0 0.086 AVIRT Ag 6Ag 16
1 0.102 AVIRT Ag 7Ag 17
2 0.173 AVIRT Ag 8Ag 18
3 0.289 AVIRT Ag 9Ag 19
4 0.347 AVIRT Ag 10Ag 20
5 0.396 AVIRT Ag 11Ag 21
6 0.796 AVIRT Ag 12Ag 22
7 0.881 AVIRT Ag 13Ag 23
8 1.025 AVIRT Ag 14Ag 24
9 1.154 AVIRT Ag 15Ag 25
10 1.237 AVIRT Ag 16Ag 26
11 1.492 AVIRT Ag 17Ag 27
12 1.887 AVIRT Ag 18Ag 28
13 1.906 AVIRT Ag 19Ag 29
14 2.277 AVIRT Ag 20Ag 30
15 2.985 AVIRT Ag 21Ag 31
16 3.415 AVIRT Ag 22Ag 32
17 0.140 AVIRT B1g 2B1g 33
18 0.220 AVIRT B1g 3B1g 34
19 0.524 AVIRT B1g 4B1g 35
20 0.783 AVIRT B1g 5B1g 36
21 1.089 AVIRT B1g 6B1g 37
22 2.160 AVIRT B1g 7B1g 38
23 3.288 AVIRT B1g 8B1g 39
24 0.162 AVIRT B2g 2B2g 40
25 0.910 AVIRT B2g 3B2g 41
26 1.787 AVIRT B2g 4B2g 42
27 2.477 AVIRT B2g 5B2g 43
28 0.162 AVIRT B3g 2B3g 44
29 0.910 AVIRT B3g 3B3g 45
30 1.787 AVIRT B3g 4B3g 46
31 2.477 AVIRT B3g 5B3g 47
32 1.553 AVIRT Au 1Au 48
33 2.618 AVIRT Au 2Au 49
34 0.128 AVIRT B1u 2B1u 50
35 0.139 AVIRT B1u 3B1u 51
36 0.245 AVIRT B1u 4B1u 52
37 0.897 AVIRT B1u 5B1u 53
38 0.967 AVIRT B1u 6B1u 54
39 1.544 AVIRT B1u 7B1u 55
40 2.726 AVIRT B1u 8B1u 56
41 0.083 AVIRT B2u 4B2u 57
42 0.170 AVIRT B2u 5B2u 58
43 0.248 AVIRT B2u 6B2u 59
44 0.378 AVIRT B2u 7B2u 60
45 0.454 AVIRT B2u 8B2u 61
46 0.951 AVIRT B2u 9B2u 62
47 1.129 AVIRT B2u 10B2u 63
48 1.252 AVIRT B2u 11B2u 64
49 1.487 AVIRT B2u 12B2u 65
50 2.286 AVIRT B2u 13B2u 66
51 2.750 AVIRT B2u 14B2u 67
52 2.987 AVIRT B2u 15B2u 68
53 0.083 AVIRT B3u 4B3u 69
54 0.170 AVIRT B3u 5B3u 70
55 0.248 AVIRT B3u 6B3u 71
56 0.378 AVIRT B3u 7B3u 72
57 0.454 AVIRT B3u 8B3u 73
58 0.951 AVIRT B3u 9B3u 74
59 1.129 AVIRT B3u 10B3u 75
60 1.252 AVIRT B3u 11B3u 76
61 1.487 AVIRT B3u 12B3u 77
62 2.286 AVIRT B3u 13B3u 78
63 2.750 AVIRT B3u 14B3u 79
64 2.987 AVIRT B3u 15B3u 80
Beta orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.241 FCORE Ag 1Ag 1
NA -11.240 FCORE B3u 1B3u 2
NA -11.240 FCORE B2u 1B2u 3
NA -11.239 FCORE Ag 2Ag 4
0 -1.148 AOCC Ag 3Ag 5
1 -0.696 AOCC Ag 4Ag 6
2 -0.692 AOCC Ag 5Ag 7
3 -0.536 AOCC B1g 1B1g 8
4 -0.380 AOCC B1u 1B1u 9
5 -0.846 AOCC B2u 2B2u 10
6 -0.509 AOCC B2u 3B2u 11
7 -0.846 AOCC B3u 2B3u 12
8 -0.509 AOCC B3u 3B3u 13
0 0.088 AVIRT Ag 6Ag 14
1 0.103 AVIRT Ag 7Ag 15
2 0.180 AVIRT Ag 8Ag 16
3 0.293 AVIRT Ag 9Ag 17
4 0.352 AVIRT Ag 10Ag 18
5 0.414 AVIRT Ag 11Ag 19
6 0.835 AVIRT Ag 12Ag 20
7 0.887 AVIRT Ag 13Ag 21
8 1.044 AVIRT Ag 14Ag 22
9 1.167 AVIRT Ag 15Ag 23
10 1.245 AVIRT Ag 16Ag 24
11 1.500 AVIRT Ag 17Ag 25
12 1.903 AVIRT Ag 18Ag 26
13 1.913 AVIRT Ag 19Ag 27
14 2.326 AVIRT Ag 20Ag 28
15 3.018 AVIRT Ag 21Ag 29
16 3.423 AVIRT Ag 22Ag 30
17 0.141 AVIRT B1g 2B1g 31
18 0.220 AVIRT B1g 3B1g 32
19 0.535 AVIRT B1g 4B1g 33
20 0.791 AVIRT B1g 5B1g 34
21 1.097 AVIRT B1g 6B1g 35
22 2.169 AVIRT B1g 7B1g 36
23 3.295 AVIRT B1g 8B1g 37
24 0.076 AVIRT B2g 1B2g 38
25 0.205 AVIRT B2g 2B2g 39
26 0.977 AVIRT B2g 3B2g 40
27 1.844 AVIRT B2g 4B2g 41
28 2.522 AVIRT B2g 5B2g 42
29 0.076 AVIRT B3g 1B3g 43
30 0.205 AVIRT B3g 2B3g 44
31 0.977 AVIRT B3g 3B3g 45
32 1.844 AVIRT B3g 4B3g 46
33 2.522 AVIRT B3g 5B3g 47
34 1.625 AVIRT Au 1Au 48
35 2.662 AVIRT Au 2Au 49
36 0.138 AVIRT B1u 2B1u 50
37 0.174 AVIRT B1u 3B1u 51
38 0.380 AVIRT B1u 4B1u 52
39 0.954 AVIRT B1u 5B1u 53
40 1.033 AVIRT B1u 6B1u 54
41 1.600 AVIRT B1u 7B1u 55
42 2.767 AVIRT B1u 8B1u 56
43 0.085 AVIRT B2u 4B2u 57
44 0.171 AVIRT B2u 5B2u 58
45 0.256 AVIRT B2u 6B2u 59
46 0.404 AVIRT B2u 7B2u 60
47 0.462 AVIRT B2u 8B2u 61
48 0.966 AVIRT B2u 9B2u 62
49 1.144 AVIRT B2u 10B2u 63
50 1.269 AVIRT B2u 11B2u 64
51 1.499 AVIRT B2u 12B2u 65
52 2.316 AVIRT B2u 13B2u 66
53 2.762 AVIRT B2u 14B2u 67
54 3.005 AVIRT B2u 15B2u 68
55 0.085 AVIRT B3u 4B3u 69
56 0.171 AVIRT B3u 5B3u 70
57 0.256 AVIRT B3u 6B3u 71
58 0.404 AVIRT B3u 7B3u 72
59 0.462 AVIRT B3u 8B3u 73
60 0.966 AVIRT B3u 9B3u 74
61 1.144 AVIRT B3u 10B3u 75
62 1.269 AVIRT B3u 11B3u 76
63 1.499 AVIRT B3u 12B3u 77
64 2.316 AVIRT B3u 13B3u 78
65 2.762 AVIRT B3u 14B3u 79
66 3.005 AVIRT B3u 15B3u 80
EOM_SF_STATES = 2 2 0 0 0 0 0 0
blck_tnsr_buffsz = 4608
ccjobtype = sp
ccman2 = 0
ccsd.dOV_threshold = 0
ccsd.diis_freq = 1
ccsd.diis_max_overlap = 1
ccsd.diis_min_overlap = 1e-11
ccsd.diis_size = 7
ccsd.diis_start = 3
ccsd.energy_convergence = 1e-08
ccsd.maxiter = 100
ccsd.restart = 0
ccsd.saveampl = 0
ccsd.scale_amp = 1
ccsd.solver = diis
ccsd.t_convergence = 1e-08
ccsd.z_convergence = 1e-08
do_efp = 0
do_ri = 0
eom.convergence = 1e-06
eom.do_fake_ipea = 0
eom.dthreshold = 1e-06
eom.filter_ipea = 0
eom.maxiter = 30
eom.maxvectors = 60
eom.nguess_doubles = 0
eom.nguess_singles = 0
eom.preconv_doubles = 0
eom.preconv_sd = 0
eom.preconv_singles = 0
eom.use_exdiag = 0
eomcorr = sdt
mgc.amodel = 0
mgc.canonize = 0
mgc.canonize_final = 0
mgc.canonize_freq = 50
mgc.dOV_threshold = 0
mgc.diis = 0
mgc.diis12_switch = 1e-05
mgc.diis_freq = 2
mgc.diis_max_overlap = 1
mgc.diis_min_overlap = 1e-11
mgc.diis_size = 7
mgc.diis_start = 2
mgc.do_ed_ccd = 0
mgc.do_qccd = 0
mgc.energy_convergence = 1e-08
mgc.hess_threshold = 0.01
mgc.iterate_ov = 0
mgc.maxiter = 100
mgc.maxtrank = 0
mgc.mgc_ampread = 0
mgc.mgc_amps = 2
mgc.mgc_ampscale = 0
mgc.mgc_cc_gvb_guess = 0
mgc.mgc_create_dm = 0
mgc.mgc_eom = 0
mgc.mgc_frzn_core = 0
mgc.mgc_gvb_n_pairs = 0
mgc.mgc_ip = 0
mgc.mgc_localinter = 0
mgc.mgc_localints = 1
mgc.mgc_oo_type = 0
mgc.mgc_ph = 0
mgc.mgc_renorm = 0
mgc.mgc_skip_ae = 0
mgc.mgc_write_ints = 0
mgc.nlpairs = 2
mgc.preconv_frozen = 0
mgc.preconv_t2z = 0
mgc.preconv_t2z_each = 0
mgc.reset_theta = 15
mgc.restart = 0
mgc.saveampl = 0
mgc.scale_amp = 1
mgc.solver = diis
mgc.t_convergence = 1e-08
mgc.theta_convergence = 0.0001
mgc.theta_grad_convergence = 0.0001
mgc.theta_grad_threshold = 0.01
mgc.theta_stepsize = 1
mgc.turn_on_qccd = 0.01
mgc.z_convergence = 1e-08
ooccd.canonize_final = 0
ooccd.canonize_freq = 50
ooccd.dOV_threshold = 0
ooccd.diis = 0
ooccd.diis12_switch = 1e-05
ooccd.diis_freq = 2
ooccd.diis_max_overlap = 1
ooccd.diis_min_overlap = 1e-11
ooccd.diis_size = 7
ooccd.diis_start = 2
ooccd.do_ed_ccd = 0
ooccd.do_qccd = 0
ooccd.energy_convergence = 1e-08
ooccd.hess_threshold = 0.01
ooccd.iterate_ov = 0
ooccd.maxiter = 100
ooccd.preconv_frozen = 0
ooccd.preconv_t2z = 0
ooccd.preconv_t2z_each = 0
ooccd.reset_theta = 15
ooccd.restart = 0
ooccd.saveampl = 0
ooccd.scale_amp = 1
ooccd.solver = diis
ooccd.t_convergence = 1e-08
ooccd.theta_convergence = 0.0001
ooccd.theta_grad_convergence = 0.0001
ooccd.theta_grad_threshold = 0.01
ooccd.theta_stepsize = 1
ooccd.turn_on_qccd = 0.01
ooccd.z_convergence = 1e-08
orbitals.canonize = 1
orbitals.do_fno = 0
orbitals.mp2_grad = 0
orbitals.mp2no_guess = 0
orbitals.reorthogonalize_mo = 0
orbitals.restart_no_scf = 0
orbitals.restricted_amplitudes = 1
orbitals.restricted_triples = 0
print_lvl = 1
pt_corr.incl_core_corr = 1
pt_corr.incl_virt_corr = 1
pt_corr.sd_corr_only = 0
refcorr = ccsd
solvent_model.cc_solvent = 0
svd.analyze_t2 = 0
svd.d1_d2_diag = 0
svd.energy_decomp = 0
svd.svd_algorithm = 1
svd.svd_decompose_geminals = 0
svd.svd_first_geminal = 0
svd.svd_incl_singles = 1
svd.svd_n_values = 1
svd.svd_plot_geminals = 0
svd.t2_lowrank = 0
test_mode = 0
threads = 1
tmp_maxbuffsz = 200
unrestricted = 1
MOLECULAR PARAMETERS:
ORB SYMM INFO:
POINT GROUP=D2h NIRREPS = 8
MOL ORB= 80
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
ORBSPI = 22 8 5 5 2 8 15 15
DOCC = 3 1 0 0 0 1 2 2
SOCC = 0 0 1 1 0 0 0 0
FDOCC = 2 0 0 0 0 0 1 1
RDOCC = 0 0 0 0 0 0 0 0
AAOCC = 3 1 1 1 0 1 2 2
BAOCC = 3 1 0 0 0 1 2 2
AAVIRT = 17 7 4 4 2 7 12 12
BAVIRT = 17 7 5 5 2 7 12 12
RUOCC = 0 0 0 0 0 0 0 0
FUOCC = 0 0 0 0 0 0 0 0
IRREP MULT TABLE:
0 1 2 3 4 5 6 7
1 0 3 2 5 4 7 6
2 3 0 1 6 7 4 5
3 2 1 0 7 6 5 4
4 5 6 7 0 1 2 3
5 4 7 6 1 0 3 2
6 7 4 5 2 3 0 1
7 6 5 4 3 2 1 0
ORBSYM ALPHA= Ag B3u B2u Ag Ag Ag Ag B1g B2g B3g
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
Ag Ag B1g B1g B1g B1g B1g B1g B1g B2g
B2g B2g B2g B3g B3g B3g B3g Au Au B1u
B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
ORBSYM BETA = Ag B3u B2u Ag Ag Ag Ag B1g B1u B2u
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g
B2g B2g B3g B3g B3g B3g B3g Au Au B1u
B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
BASIS ORBS = 80 MOL ORBS = 80
NAUXBASIS = 0
FROZEN OCC = 4 FROZEN VIR = 0
CORR ORBS = 76 CORR SP ORBS = 152
NUM ALP ELEC = 15 NUM BET ELEC = 13
NUM ALP EXPL = 11 NUM BET EXPL = 9
NUM SO OCC = 20 NUM SO VIR = 132
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
ORBS PER BLCK = 16 RESTRICTED_REF = 0
BLOCKING PARAMETERS:
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
NUM AVIRT BLOCKS= 9 NUM RVIRT BLOCKS= 0
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 9 8 7 4 4 2 7 12 12 9 8 7 5 5 2 7 12 12
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B3u Ag Ag B1g B2g B3g Au B1u B2u B3u
EHF = -153.656377661 EMP2 = -154.136029112
Beginning CC iterations
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
1| CC|-| -154.150590674|1.5E-02|1.4E-01|
2| CC|-| -154.164369262|1.4E-02|5.5E-02|
3| CC|-| -154.166579135|2.2E-03|2.5E-02|
4| CC|+| -154.168621622|2.0E-03|9.6E-03|
5| CC|+| -154.169021153|4.0E-04|2.8E-03|
6| CC|+| -154.169024391|3.2E-06|6.4E-04|
7| CC|+| -154.169022752|1.6E-06|2.3E-04|
8| CC|+| -154.169023959|1.2E-06|6.2E-05|
9| CC|+| -154.169024185|2.3E-07|2.2E-05|
10| CC|+| -154.169024353|1.7E-07|8.1E-06|
11| CC|+| -154.169024400|4.7E-08|2.2E-06|
12| CC|+| -154.169024420|1.9E-08|7.5E-07|
13| CC|+| -154.169024412|7.8E-09|3.0E-07|
14| CC|+| -154.169024408|3.7E-09|1.1E-07|
15| CC|+| -154.169024406|2.5E-09|4.0E-08|
16| CC|+| -154.169024405|7.7E-10|1.6E-08|
17| CC|+| -154.169024405|2.0E-10|4.8E-09|
CC calculation converged, 17 iterations
Largest T amplitudes
Largest singles amplitudes:
Value i -> a
0.0361 4( B1u ) B -> 39( B1u ) B
-0.0284 4( B1u ) B -> 36( B1u ) B
-0.0184 5( B3g ) A -> 29( B3g ) A
0.0184 4( B2g ) A -> 25( B2g ) A
0.0130 4( B1u ) B -> 41( B1u ) B
Largest doubles amplitudes:
Value i j -> a b
0.0650 5( B3g ) A, 4( B1u ) B -> 35( B1u ) A, 29( B3g ) B
0.0650 4( B2g ) A, 4( B1u ) B -> 35( B1u ) A, 24( B2g ) B
-0.0627 5( B3g ) A, 4( B1u ) B -> 36( B1u ) A, 29( B3g ) B
-0.0627 4( B2g ) A, 4( B1u ) B -> 36( B1u ) A, 24( B2g ) B
0.0460 5( B3g ) A, 4( B1u ) B -> 35( B1u ) A, 30( B3g ) B
EHF = -153.656377661
EMP2 = -154.136029112
Correlation Energy = -0.512646744
CCSD Total Energy = -154.169024405
CCSD or (V)OO-CCD job: CPU 26.02 s wall 89.19 s
DOING EOM-SF-CC(2,3) CALCULATIONS
Doubles diagonal is not filtered.
Singles guess formation using Slater determinants:
State 1: 5 -> 94 ( 0.4430)
State 2: 4 -> 89 ( 0.4430)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.6E-01 | 2 |
1| 0 |3.6E-02 | 4 |
2| 0 |8.8E-03 | 6 |
3| 0 |1.7E-03 | 8 |
4| 0 |3.3E-04 | 10 |
5| 0 |8.8E-05 | 12 |
6| 0 |2.0E-05 | 14 |
7| 0 |3.5E-06 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.79E-07; ||Res||=2.37E-06
8| 2 |5.8E-07 | 18 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 8 ITERATIONS
Excitation energies, hartree
0
0 -0.016398
1 -0.009311
2 lowest LOWSPIN roots of symmetry Ag :
Root 1 Conv-d yes Tot Ene= -154.185422449 hartree (Ex Ene -0.4462 eV), U0^2=0.000000, U1^2=0.943055, U2^2=0.052171 ||Res||=7.9E-07
Right U1:
Value i -> a
0.5921 5( B3g ) A -> 29( B3g ) B
0.5921 4( B2g ) A -> 24( B2g ) B
0.3249 5( B3g ) A -> 30( B3g ) B
0.3249 4( B2g ) A -> 25( B2g ) B
Root 2 Conv-d yes Tot Ene= -154.178335104 hartree (Ex Ene -0.2534 eV), U0^2=0.000000, U1^2=0.923924, U2^2=0.072637 ||Res||=3.8E-07
Right U1:
Value i -> a
-0.5943 5( B3g ) A -> 29( B3g ) B
0.5943 4( B2g ) A -> 24( B2g ) B
-0.3207 5( B3g ) A -> 30( B3g ) B
0.3207 4( B2g ) A -> 25( B2g ) B
Singles guess formation using Slater determinants:
State 1: 5 -> 89 ( 0.4430)
State 2: 4 -> 94 ( 0.4430)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.8E-01 | 2 |
1| 0 |4.2E-02 | 4 |
2| 0 |1.2E-02 | 6 |
3| 0 |2.8E-03 | 8 |
4| 0 |5.5E-04 | 10 |
5| 0 |1.4E-04 | 12 |
6| 0 |3.2E-05 | 14 |
7| 0 |7.6E-06 | 16 |
8| 0 |1.6E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.60E-07; ||Res||=1.34E-06
NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.62E-07; ||Res||=1.88E-06
9| 2 |3.6E-07 | 20 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
Excitation energies, hartree
0
0 0.038934
1 0.059553
2 lowest LOWSPIN roots of symmetry B1g :
Root 1 Conv-d yes Tot Ene= -154.130090605 hartree (Ex Ene 1.0594 eV), U0^2=0.000000, U1^2=0.853914, U2^2=0.136765 ||Res||=2.5E-07
Right U1:
Value i -> a
-0.5877 5( B3g ) A -> 24( B2g ) B
-0.5877 4( B2g ) A -> 29( B3g ) B
-0.2805 5( B3g ) A -> 25( B2g ) B
-0.2805 4( B2g ) A -> 30( B3g ) B
Root 2 Conv-d yes Tot Ene= -154.109471496 hartree (Ex Ene 1.6205 eV), U0^2=0.000000, U1^2=0.919023, U2^2=0.075910 ||Res||=4.6E-07
Right U1:
Value i -> a
0.6169 5( B3g ) A -> 24( B2g ) B
-0.6169 4( B2g ) A -> 29( B3g ) B
0.2765 5( B3g ) A -> 25( B2g ) B
-0.2765 4( B2g ) A -> 30( B3g ) B
EOM(2,3) CPU 17674.85 s wall 120662.33 s
CCMAN JOB: ALL CPU 17700.97 s wall 120751.65 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.252 -11.251 -11.251 -11.250 -1.197 -0.719 -0.709 -0.554
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g
-0.290 -0.290 -0.566 -0.899 -0.520 -0.899 -0.520
1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
-- Virtual --
0.086 0.102 0.173 0.289 0.347 0.396 0.796 0.881
6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag
1.025 1.154 1.237 1.492 1.887 1.906 2.277 2.985
14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag
3.415 0.140 0.220 0.524 0.783 1.089 2.160 3.288
22 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 8 B1g
0.162 0.910 1.787 2.477 0.162 0.910 1.787 2.477
2 B2g 3 B2g 4 B2g 5 B2g 2 B3g 3 B3g 4 B3g 5 B3g
1.553 2.618 0.128 0.139 0.245 0.897 0.967 1.544
1 Au 2 Au 2 B1u 3 B1u 4 B1u 5 B1u 6 B1u 7 B1u
2.726 0.083 0.170 0.248 0.378 0.454 0.951 1.129
8 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u
1.252 1.487 2.286 2.750 2.987 0.083 0.170 0.248
11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u 5 B3u 6 B3u
0.378 0.454 0.951 1.129 1.252 1.487 2.286 2.750
7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u
2.987
15 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.241 -11.240 -11.240 -11.239 -1.148 -0.696 -0.692 -0.536
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g
-0.380 -0.846 -0.509 -0.846 -0.509
1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
-- Virtual --
0.088 0.103 0.180 0.293 0.352 0.414 0.835 0.887
6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag
1.044 1.167 1.245 1.500 1.903 1.913 2.326 3.018
14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag
3.423 0.141 0.220 0.535 0.791 1.097 2.169 3.295
22 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 8 B1g
0.076 0.205 0.977 1.844 2.522 0.076 0.205 0.977
1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 1 B3g 2 B3g 3 B3g
1.844 2.522 1.625 2.662 0.138 0.174 0.380 0.954
4 B3g 5 B3g 1 Au 2 Au 2 B1u 3 B1u 4 B1u 5 B1u
1.033 1.600 2.767 0.085 0.171 0.256 0.404 0.462
6 B1u 7 B1u 8 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u
0.966 1.144 1.269 1.499 2.316 2.762 3.005 0.085
9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u
0.171 0.256 0.404 0.462 0.966 1.144 1.269 1.499
5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u
2.316 2.762 3.005
13 B3u 14 B3u 15 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.242093 0.550633
2 C -0.242093 0.550633
3 C -0.242093 0.550633
4 C -0.242093 0.550633
5 H 0.242093 -0.050633
6 H 0.242093 -0.050633
7 H 0.242093 -0.050633
8 H 0.242093 -0.050633
--------------------------------------------------------
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 -21.8160 XY 0.0000 YY -21.8160
XZ 0.0000 YZ 0.0000 ZZ -28.0295
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 -109.5969 XXXY 0.0000 XXYY -45.6336
XYYY 0.0000 YYYY -109.5969 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SatMar2717:18:592021SatMar2717:18:592021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@
Total job time: 120753.44s(wall), 17702.31s(cpu)
Sat Mar 27 17:18:59 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

879
D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log Normal file
View File

@ -0,0 +1,879 @@
Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp
qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_21675.0 /mnt/beegfs/tmpdir/qchem21675/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_21675.0 /mnt/beegfs/tmpdir/qchem21675/
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 Mar 26 07:46:55 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21675//
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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total memory of 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-14 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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 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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1837102405 2.76e-02
2 -153.6253389530 1.86e-03
3 -153.6672710111 4.83e-04
4 -153.6707407376 1.39e-04
5 -153.6709495457 4.22e-05
6 -153.6709880131 1.91e-05
7 -153.6709992271 5.81e-06
8 -153.6710003745 9.87e-07
9 -153.6710004049 1.90e-07
10 -153.6710004049 3.37e-08
11 -153.6710004055 7.08e-09
12 -153.6710004052 1.31e-09
13 -153.6710004055 2.06e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 8.02s wall 8.00s
<S^2> = 2.017345498
SCF energy in the final basis set = -153.6710004055
Total energy in the final basis set = -153.6710004055
******************************************************
* C C M A N *
* *
* Anna I. Krylov *
* C. David Sherrill *
* Steven R. Gwaltney *
* Edward F. C. Byrd *
* June 2000 *
* *
* AND *
* *
* Sergey V. Levchenko *
* Lyudmila V. Slipchenko *
* Tao Wang *
* Ana-Maria C. Cristian *
* *
* November 2003 *
* *
* AND *
* *
* Piotr A. Pieniazek *
* C. Melania Oana *
* E. Epifanovsky *
* *
* October 2007 *
* *
* *
******************************************************
Testing symmetry... Orbitals in the original order:
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
Setting symmetry... Orbitals will be reordered.
No MO reordering is requested
The orbitals are ordered and numbered as follows:
Alpha orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.255 FCORE Ag 1Ag 1
NA -11.255 FCORE B3u 1B3u 2
NA -11.255 FCORE B2u 1B2u 3
NA -11.254 FCORE Ag 2Ag 4
0 -1.195 AOCC Ag 3Ag 5
1 -0.718 AOCC Ag 4Ag 6
2 -0.708 AOCC Ag 5Ag 7
3 -0.554 AOCC B1g 1B1g 8
4 -0.289 AOCC B2g 1B2g 9
5 -0.289 AOCC B3g 1B3g 10
6 -0.565 AOCC B1u 1B1u 11
7 -0.899 AOCC B2u 2B2u 12
8 -0.518 AOCC B2u 3B2u 13
9 -0.899 AOCC B3u 2B3u 14
10 -0.518 AOCC B3u 3B3u 15
0 0.038 AVIRT Ag 6Ag 16
1 0.058 AVIRT Ag 7Ag 17
2 0.142 AVIRT Ag 8Ag 18
3 0.160 AVIRT Ag 9Ag 19
4 0.176 AVIRT Ag 10Ag 20
5 0.319 AVIRT Ag 11Ag 21
6 0.333 AVIRT Ag 12Ag 22
7 0.370 AVIRT Ag 13Ag 23
8 0.468 AVIRT Ag 14Ag 24
9 0.528 AVIRT Ag 15Ag 25
10 0.638 AVIRT Ag 16Ag 26
11 0.663 AVIRT Ag 17Ag 27
12 0.704 AVIRT Ag 18Ag 28
13 0.846 AVIRT Ag 19Ag 29
14 1.108 AVIRT Ag 20Ag 30
15 1.193 AVIRT Ag 21Ag 31
16 1.290 AVIRT Ag 22Ag 32
17 1.303 AVIRT Ag 23Ag 33
18 1.571 AVIRT Ag 24Ag 34
19 1.719 AVIRT Ag 25Ag 35
20 1.730 AVIRT Ag 26Ag 36
21 2.225 AVIRT Ag 27Ag 37
22 2.297 AVIRT Ag 28Ag 38
23 2.636 AVIRT Ag 29Ag 39
24 2.775 AVIRT Ag 30Ag 40
25 3.452 AVIRT Ag 31Ag 41
26 4.440 AVIRT Ag 32Ag 42
27 0.124 AVIRT B1g 2B1g 43
28 0.192 AVIRT B1g 3B1g 44
29 0.423 AVIRT B1g 4B1g 45
30 0.433 AVIRT B1g 5B1g 46
31 0.642 AVIRT B1g 6B1g 47
32 0.724 AVIRT B1g 7B1g 48
33 1.034 AVIRT B1g 8B1g 49
34 1.352 AVIRT B1g 9B1g 50
35 1.640 AVIRT B1g 10B1g 51
36 1.722 AVIRT B1g 11B1g 52
37 2.134 AVIRT B1g 12B1g 53
38 2.386 AVIRT B1g 13B1g 54
39 3.031 AVIRT B1g 14B1g 55
40 0.144 AVIRT B2g 2B2g 56
41 0.453 AVIRT B2g 3B2g 57
42 0.623 AVIRT B2g 4B2g 58
43 0.848 AVIRT B2g 5B2g 59
44 1.052 AVIRT B2g 6B2g 60
45 1.725 AVIRT B2g 7B2g 61
46 1.875 AVIRT B2g 8B2g 62
47 2.323 AVIRT B2g 9B2g 63
48 0.144 AVIRT B3g 2B3g 64
49 0.453 AVIRT B3g 3B3g 65
50 0.623 AVIRT B3g 4B3g 66
51 0.848 AVIRT B3g 5B3g 67
52 1.052 AVIRT B3g 6B3g 68
53 1.725 AVIRT B3g 7B3g 69
54 1.875 AVIRT B3g 8B3g 70
55 2.323 AVIRT B3g 9B3g 71
56 0.473 AVIRT Au 1Au 72
57 0.841 AVIRT Au 2Au 73
58 1.416 AVIRT Au 3Au 74
59 2.259 AVIRT Au 4Au 75
60 0.116 AVIRT B1u 2B1u 76
61 0.134 AVIRT B1u 3B1u 77
62 0.214 AVIRT B1u 4B1u 78
63 0.385 AVIRT B1u 5B1u 79
64 0.518 AVIRT B1u 6B1u 80
65 0.690 AVIRT B1u 7B1u 81
66 0.828 AVIRT B1u 8B1u 82
67 0.886 AVIRT B1u 9B1u 83
68 1.379 AVIRT B1u 10B1u 84
69 1.466 AVIRT B1u 11B1u 85
70 1.921 AVIRT B1u 12B1u 86
71 2.029 AVIRT B1u 13B1u 87
72 2.712 AVIRT B1u 14B1u 88
73 0.043 AVIRT B2u 4B2u 89
74 0.132 AVIRT B2u 5B2u 90
75 0.168 AVIRT B2u 6B2u 91
76 0.255 AVIRT B2u 7B2u 92
77 0.332 AVIRT B2u 8B2u 93
78 0.420 AVIRT B2u 9B2u 94
79 0.556 AVIRT B2u 10B2u 95
80 0.583 AVIRT B2u 11B2u 96
81 0.661 AVIRT B2u 12B2u 97
82 0.768 AVIRT B2u 13B2u 98
83 1.033 AVIRT B2u 14B2u 99
84 1.104 AVIRT B2u 15B2u 100
85 1.507 AVIRT B2u 16B2u 101
86 1.631 AVIRT B2u 17B2u 102
87 1.851 AVIRT B2u 18B2u 103
88 2.046 AVIRT B2u 19B2u 104
89 2.282 AVIRT B2u 20B2u 105
90 2.749 AVIRT B2u 21B2u 106
91 2.823 AVIRT B2u 22B2u 107
92 3.669 AVIRT B2u 23B2u 108
93 0.043 AVIRT B3u 4B3u 109
94 0.132 AVIRT B3u 5B3u 110
95 0.168 AVIRT B3u 6B3u 111
96 0.255 AVIRT B3u 7B3u 112
97 0.332 AVIRT B3u 8B3u 113
98 0.420 AVIRT B3u 9B3u 114
99 0.556 AVIRT B3u 10B3u 115
100 0.583 AVIRT B3u 11B3u 116
101 0.661 AVIRT B3u 12B3u 117
102 0.768 AVIRT B3u 13B3u 118
103 1.033 AVIRT B3u 14B3u 119
104 1.104 AVIRT B3u 15B3u 120
105 1.507 AVIRT B3u 16B3u 121
106 1.631 AVIRT B3u 17B3u 122
107 1.851 AVIRT B3u 18B3u 123
108 2.046 AVIRT B3u 19B3u 124
109 2.282 AVIRT B3u 20B3u 125
110 2.749 AVIRT B3u 21B3u 126
111 2.823 AVIRT B3u 22B3u 127
112 3.669 AVIRT B3u 23B3u 128
Beta orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.244 FCORE Ag 1Ag 1
NA -11.243 FCORE B3u 1B3u 2
NA -11.243 FCORE B2u 1B2u 3
NA -11.243 FCORE Ag 2Ag 4
0 -1.148 AOCC Ag 3Ag 5
1 -0.695 AOCC Ag 4Ag 6
2 -0.690 AOCC Ag 5Ag 7
3 -0.536 AOCC B1g 1B1g 8
4 -0.385 AOCC B1u 1B1u 9
5 -0.845 AOCC B2u 2B2u 10
6 -0.507 AOCC B2u 3B2u 11
7 -0.845 AOCC B3u 2B3u 12
8 -0.507 AOCC B3u 3B3u 13
0 0.038 AVIRT Ag 6Ag 14
1 0.058 AVIRT Ag 7Ag 15
2 0.145 AVIRT Ag 8Ag 16
3 0.162 AVIRT Ag 9Ag 17
4 0.180 AVIRT Ag 10Ag 18
5 0.325 AVIRT Ag 11Ag 19
6 0.336 AVIRT Ag 12Ag 20
7 0.383 AVIRT Ag 13Ag 21
8 0.481 AVIRT Ag 14Ag 22
9 0.533 AVIRT Ag 15Ag 23
10 0.640 AVIRT Ag 16Ag 24
11 0.694 AVIRT Ag 17Ag 25
12 0.709 AVIRT Ag 18Ag 26
13 0.854 AVIRT Ag 19Ag 27
14 1.131 AVIRT Ag 20Ag 28
15 1.205 AVIRT Ag 21Ag 29
16 1.294 AVIRT Ag 22Ag 30
17 1.308 AVIRT Ag 23Ag 31
18 1.584 AVIRT Ag 24Ag 32
19 1.731 AVIRT Ag 25Ag 33
20 1.740 AVIRT Ag 26Ag 34
21 2.252 AVIRT Ag 27Ag 35
22 2.317 AVIRT Ag 28Ag 36
23 2.639 AVIRT Ag 29Ag 37
24 2.777 AVIRT Ag 30Ag 38
25 3.463 AVIRT Ag 31Ag 39
26 4.449 AVIRT Ag 32Ag 40
27 0.125 AVIRT B1g 2B1g 41
28 0.192 AVIRT B1g 3B1g 42
29 0.424 AVIRT B1g 4B1g 43
30 0.436 AVIRT B1g 5B1g 44
31 0.650 AVIRT B1g 6B1g 45
32 0.727 AVIRT B1g 7B1g 46
33 1.039 AVIRT B1g 8B1g 47
34 1.368 AVIRT B1g 9B1g 48
35 1.643 AVIRT B1g 10B1g 49
36 1.731 AVIRT B1g 11B1g 50
37 2.134 AVIRT B1g 12B1g 51
38 2.391 AVIRT B1g 13B1g 52
39 3.036 AVIRT B1g 14B1g 53
40 0.075 AVIRT B2g 1B2g 54
41 0.180 AVIRT B2g 2B2g 55
42 0.465 AVIRT B2g 3B2g 56
43 0.651 AVIRT B2g 4B2g 57
44 0.875 AVIRT B2g 5B2g 58
45 1.094 AVIRT B2g 6B2g 59
46 1.755 AVIRT B2g 7B2g 60
47 1.907 AVIRT B2g 8B2g 61
48 2.343 AVIRT B2g 9B2g 62
49 0.075 AVIRT B3g 1B3g 63
50 0.180 AVIRT B3g 2B3g 64
51 0.465 AVIRT B3g 3B3g 65
52 0.651 AVIRT B3g 4B3g 66
53 0.875 AVIRT B3g 5B3g 67
54 1.094 AVIRT B3g 6B3g 68
55 1.755 AVIRT B3g 7B3g 69
56 1.907 AVIRT B3g 8B3g 70
57 2.343 AVIRT B3g 9B3g 71
58 0.509 AVIRT Au 1Au 72
59 0.848 AVIRT Au 2Au 73
60 1.467 AVIRT Au 3Au 74
61 2.296 AVIRT Au 4Au 75
62 0.124 AVIRT B1u 2B1u 76
63 0.159 AVIRT B1u 3B1u 77
64 0.333 AVIRT B1u 4B1u 78
65 0.397 AVIRT B1u 5B1u 79
66 0.553 AVIRT B1u 6B1u 80
67 0.707 AVIRT B1u 7B1u 81
68 0.882 AVIRT B1u 8B1u 82
69 0.927 AVIRT B1u 9B1u 83
70 1.404 AVIRT B1u 10B1u 84
71 1.493 AVIRT B1u 11B1u 85
72 1.942 AVIRT B1u 12B1u 86
73 2.041 AVIRT B1u 13B1u 87
74 2.734 AVIRT B1u 14B1u 88
75 0.044 AVIRT B2u 4B2u 89
76 0.134 AVIRT B2u 5B2u 90
77 0.169 AVIRT B2u 6B2u 91
78 0.261 AVIRT B2u 7B2u 92
79 0.346 AVIRT B2u 8B2u 93
80 0.424 AVIRT B2u 9B2u 94
81 0.566 AVIRT B2u 10B2u 95
82 0.598 AVIRT B2u 11B2u 96
83 0.675 AVIRT B2u 12B2u 97
84 0.775 AVIRT B2u 13B2u 98
85 1.039 AVIRT B2u 14B2u 99
86 1.111 AVIRT B2u 15B2u 100
87 1.512 AVIRT B2u 16B2u 101
88 1.647 AVIRT B2u 17B2u 102
89 1.876 AVIRT B2u 18B2u 103
90 2.051 AVIRT B2u 19B2u 104
91 2.287 AVIRT B2u 20B2u 105
92 2.754 AVIRT B2u 21B2u 106
93 2.836 AVIRT B2u 22B2u 107
94 3.681 AVIRT B2u 23B2u 108
95 0.044 AVIRT B3u 4B3u 109
96 0.134 AVIRT B3u 5B3u 110
97 0.169 AVIRT B3u 6B3u 111
98 0.261 AVIRT B3u 7B3u 112
99 0.346 AVIRT B3u 8B3u 113
100 0.424 AVIRT B3u 9B3u 114
101 0.566 AVIRT B3u 10B3u 115
102 0.598 AVIRT B3u 11B3u 116
103 0.675 AVIRT B3u 12B3u 117
104 0.775 AVIRT B3u 13B3u 118
105 1.039 AVIRT B3u 14B3u 119
106 1.111 AVIRT B3u 15B3u 120
107 1.512 AVIRT B3u 16B3u 121
108 1.647 AVIRT B3u 17B3u 122
109 1.876 AVIRT B3u 18B3u 123
110 2.051 AVIRT B3u 19B3u 124
111 2.287 AVIRT B3u 20B3u 125
112 2.754 AVIRT B3u 21B3u 126
113 2.836 AVIRT B3u 22B3u 127
114 3.681 AVIRT B3u 23B3u 128
EOM_SF_STATES = 2 2 0 0 0 0 0 0
blck_tnsr_buffsz = 4608
ccjobtype = sp
ccman2 = 0
ccsd.dOV_threshold = 0
ccsd.diis_freq = 1
ccsd.diis_max_overlap = 1
ccsd.diis_min_overlap = 1e-11
ccsd.diis_size = 7
ccsd.diis_start = 3
ccsd.energy_convergence = 1e-08
ccsd.maxiter = 100
ccsd.restart = 0
ccsd.saveampl = 0
ccsd.scale_amp = 1
ccsd.solver = diis
ccsd.t_convergence = 1e-08
ccsd.z_convergence = 1e-08
do_efp = 0
do_ri = 0
eom.convergence = 1e-06
eom.do_fake_ipea = 0
eom.dthreshold = 1e-06
eom.filter_ipea = 0
eom.maxiter = 30
eom.maxvectors = 60
eom.nguess_doubles = 0
eom.nguess_singles = 0
eom.preconv_doubles = 0
eom.preconv_sd = 0
eom.preconv_singles = 0
eom.use_exdiag = 0
eomcorr = sdt
mgc.amodel = 0
mgc.canonize = 0
mgc.canonize_final = 0
mgc.canonize_freq = 50
mgc.dOV_threshold = 0
mgc.diis = 0
mgc.diis12_switch = 1e-05
mgc.diis_freq = 2
mgc.diis_max_overlap = 1
mgc.diis_min_overlap = 1e-11
mgc.diis_size = 7
mgc.diis_start = 2
mgc.do_ed_ccd = 0
mgc.do_qccd = 0
mgc.energy_convergence = 1e-08
mgc.hess_threshold = 0.01
mgc.iterate_ov = 0
mgc.maxiter = 100
mgc.maxtrank = 0
mgc.mgc_ampread = 0
mgc.mgc_amps = 2
mgc.mgc_ampscale = 0
mgc.mgc_cc_gvb_guess = 0
mgc.mgc_create_dm = 0
mgc.mgc_eom = 0
mgc.mgc_frzn_core = 0
mgc.mgc_gvb_n_pairs = 0
mgc.mgc_ip = 0
mgc.mgc_localinter = 0
mgc.mgc_localints = 1
mgc.mgc_oo_type = 0
mgc.mgc_ph = 0
mgc.mgc_renorm = 0
mgc.mgc_skip_ae = 0
mgc.mgc_write_ints = 0
mgc.nlpairs = 2
mgc.preconv_frozen = 0
mgc.preconv_t2z = 0
mgc.preconv_t2z_each = 0
mgc.reset_theta = 15
mgc.restart = 0
mgc.saveampl = 0
mgc.scale_amp = 1
mgc.solver = diis
mgc.t_convergence = 1e-08
mgc.theta_convergence = 0.0001
mgc.theta_grad_convergence = 0.0001
mgc.theta_grad_threshold = 0.01
mgc.theta_stepsize = 1
mgc.turn_on_qccd = 0.01
mgc.z_convergence = 1e-08
ooccd.canonize_final = 0
ooccd.canonize_freq = 50
ooccd.dOV_threshold = 0
ooccd.diis = 0
ooccd.diis12_switch = 1e-05
ooccd.diis_freq = 2
ooccd.diis_max_overlap = 1
ooccd.diis_min_overlap = 1e-11
ooccd.diis_size = 7
ooccd.diis_start = 2
ooccd.do_ed_ccd = 0
ooccd.do_qccd = 0
ooccd.energy_convergence = 1e-08
ooccd.hess_threshold = 0.01
ooccd.iterate_ov = 0
ooccd.maxiter = 100
ooccd.preconv_frozen = 0
ooccd.preconv_t2z = 0
ooccd.preconv_t2z_each = 0
ooccd.reset_theta = 15
ooccd.restart = 0
ooccd.saveampl = 0
ooccd.scale_amp = 1
ooccd.solver = diis
ooccd.t_convergence = 1e-08
ooccd.theta_convergence = 0.0001
ooccd.theta_grad_convergence = 0.0001
ooccd.theta_grad_threshold = 0.01
ooccd.theta_stepsize = 1
ooccd.turn_on_qccd = 0.01
ooccd.z_convergence = 1e-08
orbitals.canonize = 1
orbitals.do_fno = 0
orbitals.mp2_grad = 0
orbitals.mp2no_guess = 0
orbitals.reorthogonalize_mo = 0
orbitals.restart_no_scf = 0
orbitals.restricted_amplitudes = 1
orbitals.restricted_triples = 0
print_lvl = 1
pt_corr.incl_core_corr = 1
pt_corr.incl_virt_corr = 1
pt_corr.sd_corr_only = 0
refcorr = ccsd
solvent_model.cc_solvent = 0
svd.analyze_t2 = 0
svd.d1_d2_diag = 0
svd.energy_decomp = 0
svd.svd_algorithm = 1
svd.svd_decompose_geminals = 0
svd.svd_first_geminal = 0
svd.svd_incl_singles = 1
svd.svd_n_values = 1
svd.svd_plot_geminals = 0
svd.t2_lowrank = 0
test_mode = 0
threads = 1
tmp_maxbuffsz = 200
unrestricted = 1
MOLECULAR PARAMETERS:
ORB SYMM INFO:
POINT GROUP=D2h NIRREPS = 8
MOL ORB=128
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
ORBSPI = 32 14 9 9 4 14 23 23
DOCC = 3 1 0 0 0 1 2 2
SOCC = 0 0 1 1 0 0 0 0
FDOCC = 2 0 0 0 0 0 1 1
RDOCC = 0 0 0 0 0 0 0 0
AAOCC = 3 1 1 1 0 1 2 2
BAOCC = 3 1 0 0 0 1 2 2
AAVIRT = 27 13 8 8 4 13 20 20
BAVIRT = 27 13 9 9 4 13 20 20
RUOCC = 0 0 0 0 0 0 0 0
FUOCC = 0 0 0 0 0 0 0 0
IRREP MULT TABLE:
0 1 2 3 4 5 6 7
1 0 3 2 5 4 7 6
2 3 0 1 6 7 4 5
3 2 1 0 7 6 5 4
4 5 6 7 0 1 2 3
5 4 7 6 1 0 3 2
6 7 4 5 2 3 0 1
7 6 5 4 3 2 1 0
ORBSYM ALPHA= Ag B3u B2u Ag Ag Ag Ag B1g B2g B3g
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g
B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g
B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g
B3g Au Au Au Au B1u B1u B1u B1u B1u
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u
ORBSYM BETA = Ag B3u B2u Ag Ag Ag Ag B1g B1u B2u
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g
B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g
B3g Au Au Au Au B1u B1u B1u B1u B1u
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u
BASIS ORBS = 128 MOL ORBS = 128
NAUXBASIS = 0
FROZEN OCC = 4 FROZEN VIR = 0
CORR ORBS = 124 CORR SP ORBS = 248
NUM ALP ELEC = 15 NUM BET ELEC = 13
NUM ALP EXPL = 11 NUM BET EXPL = 9
NUM SO OCC = 20 NUM SO VIR = 228
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
ORBS PER BLCK = 16 RESTRICTED_REF = 0
BLOCKING PARAMETERS:
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
NUM AVIRT BLOCKS= 11 NUM RVIRT BLOCKS= 0
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 14 13 13 8 8 4 13 10 10 10 10 14 13 13 9 9 4 13 10 10 10 10
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u
EHF = -153.671000403 EMP2 = -154.187009334
Beginning CC iterations
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
1| CC|-| -154.201801064|1.5E-02|1.4E-01|
2| CC|-| -154.215829891|1.4E-02|5.3E-02|
3| CC|-| -154.217845065|2.0E-03|2.3E-02|
4| CC|+| -154.219670082|1.8E-03|9.5E-03|
5| CC|+| -154.220084306|4.1E-04|2.7E-03|
6| CC|+| -154.220095144|1.1E-05|7.1E-04|
7| CC|+| -154.220091402|3.7E-06|2.4E-04|
8| CC|+| -154.220092093|6.9E-07|6.5E-05|
9| CC|+| -154.220092363|2.7E-07|2.5E-05|
10| CC|+| -154.220092508|1.5E-07|9.5E-06|
11| CC|+| -154.220092564|5.6E-08|2.3E-06|
12| CC|+| -154.220092573|9.2E-09|8.5E-07|
13| CC|+| -154.220092567|6.2E-09|3.4E-07|
14| CC|+| -154.220092562|4.6E-09|1.3E-07|
15| CC|+| -154.220092560|2.6E-09|5.3E-08|
16| CC|+| -154.220092559|1.2E-09|2.0E-08|
17| CC|+| -154.220092558|3.6E-10|6.6E-09|
CC calculation converged, 17 iterations
Largest T amplitudes
Largest singles amplitudes:
Value i -> a
0.0343 4( B1u ) B -> 68( B1u ) B
-0.0237 4( B1u ) B -> 62( B1u ) B
0.0109 5( B3g ) A -> 52( B3g ) A
0.0109 4( B2g ) A -> 44( B2g ) A
0.0093 2( Ag ) B -> 11( Ag ) B
Largest doubles amplitudes:
Value i j -> a b
-0.0591 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 49( B3g ) B
0.0591 4( B2g ) A, 4( B1u ) B -> 62( B1u ) A, 40( B2g ) B
0.0541 5( B3g ) A, 4( B1u ) B -> 61( B1u ) A, 49( B3g ) B
-0.0541 4( B2g ) A, 4( B1u ) B -> 61( B1u ) A, 40( B2g ) B
0.0439 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 50( B3g ) B
EHF = -153.671000403
EMP2 = -154.187009334
Correlation Energy = -0.549092155
CCSD Total Energy = -154.220092558
CCSD or (V)OO-CCD job: CPU 97.48 s wall 286.61 s
DOING EOM-SF-CC(2,3) CALCULATIONS
Doubles diagonal is not filtered.
Singles guess formation using Slater determinants:
State 1: 5 ->162 ( 0.4466)
State 2: 4 ->153 ( 0.4466)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.7E-01 | 2 |
1| 0 |3.9E-02 | 4 |
2| 0 |9.5E-03 | 6 |
3| 0 |1.9E-03 | 8 |
4| 0 |3.4E-04 | 10 |
5| 0 |9.7E-05 | 12 |
6| 0 |2.4E-05 | 14 |
7| 0 |4.8E-06 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.26E-07; ||Res||=3.59E-06
8| 1 |8.9E-07 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.44E-07; ||Res||=1.16E-06

5
D4h/spin-flip/EOM-SF-CC_2_3/q_chem
View File

@ -1,11 +1,12 @@
#!/bin/bash #!/bin/bash
#SBATCH --job-name=EOM-CC(2,3) #SBATCH --job-name=EOM-CC(2,3)
#SBATCH --nodes=1 #SBATCH --nodes=1
#SBATCH -n 4 #SBATCH -n 8
#SBATCH -p q-chem #SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com #g09 cbutadiene_opt.com
qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp AVTZ/CBD_eom_sf_cc2_3_avtz.log qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp AVDZ/CBD_eom_sf_cc2_3_avdz.log

349
D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log
View File

@ -423,3 +423,352 @@ $end
5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed. 5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed.
6 6 0 9.960e-04 1.419e-03 -0.0086 n n 6 6 0 9.960e-04 1.419e-03 -0.0086 n n
7 8 0 3.471e-04 5.155e-04 -0.0086 n n 7 8 0 3.471e-04 5.155e-04 -0.0086 n n
8 10 0 1.190e-04 1.731e-04 -0.0086 n n
9 4 0 4.813e-05 6.948e-05 -0.0086 n n Subspace collapsed.
10 6 0 2.351e-05 3.478e-05 -0.0086 n n
11 8 0 7.270e-06 1.101e-05 -0.0086 n n
12 10 0 3.205e-06 4.738e-06 -0.0086 n n
13 4 0 1.031e-06 1.516e-06 -0.0086 n n Subspace collapsed.
14 6 2 5.199e-07 7.902e-07 -0.0086 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0086 a.u. (converged)
State 1: excitation energy = -0.0057 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.281e-01 4.684e-01 0.2195 n n Guess.
1 4 0 1.708e-01 2.427e-01 0.0910 n n
2 6 0 6.048e-02 9.333e-02 0.0587 n n
3 8 0 2.773e-02 4.423e-02 0.0506 n n
4 10 0 8.986e-03 1.584e-02 0.0495 n n
5 4 0 3.718e-03 6.863e-03 0.0493 n n Subspace collapsed.
6 6 0 1.806e-03 3.397e-03 0.0493 n n
7 8 0 6.769e-04 1.265e-03 0.0493 n n
8 10 0 2.352e-04 4.388e-04 0.0493 n n
9 4 0 8.515e-05 1.536e-04 0.0493 n n Subspace collapsed.
10 6 0 4.409e-05 7.806e-05 0.0493 n n
11 8 0 1.662e-05 2.976e-05 0.0493 n n
12 10 0 6.736e-06 1.214e-05 0.0493 n n
13 4 0 3.163e-06 5.871e-06 0.0493 n n Subspace collapsed.
14 6 0 1.801e-06 3.349e-06 0.0493 n n
15 8 2 5.368e-07 9.840e-07 0.0493 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0493 a.u. (converged)
State 1: excitation energy = 0.0595 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 6.75709e-07
Total energy: -154.4296710032 a.u.
Excitation energy: -0.234351 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9482, V2^2 = 0.0518
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5424
1 (B3g) A 1 (B3g) B -0.5424
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 7.90224e-07
Total energy: -154.4267522118 a.u.
Excitation energy: -0.154926 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9270, V2^2 = 0.0730
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B -0.5449
1 (B2g) A 1 (B2g) B -0.5449
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 9.84022e-07
Total energy: -154.3717750945 a.u.
Excitation energy: 1.341077 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8667, V2^2 = 0.1333
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.5480
1 (B2g) A 1 (B3g) B -0.5480
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 4.29222e-07
Total energy: -154.3615656225 a.u.
Excitation energy: 1.618891 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9256, V2^2 = 0.0744
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.5699
1 (B3g) A 1 (B2g) B 0.5699
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 9017.77 s wall 321262.95 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
7.718 14.913 15.774 17.200 17.200
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.566995 0.558938
2 C -0.566977 0.558856
3 C -0.566977 0.558856
4 C -0.566995 0.558938
5 H 0.566989 -0.058910
6 H 0.566983 -0.058884
7 H 0.566989 -0.058910
8 H 0.566983 -0.058884
--------------------------------------------------------
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 -21.7042 XY -0.0000 YY -21.7042
XZ -0.0000 YZ 0.0000 ZZ -27.7380
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 -108.4122 XXXY -0.0000 XXYY -45.3815
XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonMar2901:41:042021MonMar2901:41:042021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
Total job time: 321367.54s(wall), 9119.61s(cpu)
Mon Mar 29 01:41:04 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************