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D4h outputs

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This commit is contained in:
EnzoMonino 2021-03-30 07:49:22 +02:00
parent 5ce348d995
commit ec45f9ae64
5 changed files with 382 additions and 325 deletions
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16
D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp
View File

@ -4,14 +4,14 @@ $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
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

638
D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp
qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/
qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 8 11:30:41 2021
Q-Chem begins on Mon Mar 29 14:00:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32997//
Scratch files written to /mnt/beegfs/tmpdir/qchem4989//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -98,14 +98,14 @@ $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
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
@ -122,18 +122,18 @@ $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
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 = 98.83857161 hartrees
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
@ -148,24 +148,24 @@ $end
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
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) 3.084555
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 = 1.04E-05
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 = 0.0000000022 hartrees
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
@ -184,24 +184,24 @@ $end
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1272444610 2.75e-02
2 -153.5858978649 1.86e-03
3 -153.6286839895 4.87e-04
4 -153.6322968740 1.29e-04
5 -153.6324879919 4.28e-05
6 -153.6325264875 1.94e-05
7 -153.6325378061 6.36e-06
8 -153.6325391742 1.13e-06
9 -153.6325392120 2.55e-07
10 -153.6325392146 6.10e-08
11 -153.6325392181 1.46e-08
12 -153.6325392170 2.62e-09
13 -153.6325392180 4.72e-10 Convergence criterion met
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 6.02s wall 6.00s
<S^2> = 2.017753801
SCF energy in the final basis set = -153.6325392180
Total energy in the final basis set = -153.6325392180
SCF time: CPU 8.16s 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
------------------------------------------------------------------------------
@ -238,79 +238,79 @@ $end
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-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 --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
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 --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-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 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
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
Occupation and symmetry of molecular orbitals
@ -319,27 +319,27 @@ $end
Ag B1g B2g B3g Au B1u B2u B3u All
------------------------------------------------------------------------
All molecular orbitals:
- Alpha 23 23 9 9 9 9 23 23 128
- Beta 23 23 9 9 9 9 23 23 128
- Alpha 32 14 9 9 4 14 23 23 128
- Beta 32 14 9 9 4 14 23 23 128
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 1 1 0 0 0 0 1 1 4
- Frozen occupied 2 0 0 0 0 0 1 1 4
- Active occupied 3 1 1 1 0 1 2 2 11
- Active virtual 19 21 8 8 9 8 20 20 113
- Active virtual 27 13 8 8 4 13 20 20 113
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 1 1 0 0 0 0 1 1 4
- Frozen occupied 2 0 0 0 0 0 1 1 4
- Active occupied 3 1 0 0 0 1 2 2 9
- Active virtual 19 21 9 9 9 8 20 20 115
- Active virtual 27 13 9 9 4 13 20 20 115
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 19.80 s wall 29.19 s
Import integrals: CPU 19.97 s wall 36.19 s
MP2 amplitudes: CPU 1.39 s wall 2.29 s
MP2 amplitudes: CPU 1.10 s wall 2.14 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
@ -349,51 +349,59 @@ Running a double precision version
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-154.15301304
1 -154.16567505 1.27e-02 7.54e-01
2 -154.18070123 1.50e-02 9.35e-02
3 -154.18255010 1.85e-03 3.20e-02
4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps.
5 -154.18499424 5.25e-04 8.08e-03
6 -154.18500988 1.56e-05 2.40e-03
7 -154.18500658 3.30e-06 5.73e-04
8 -154.18500803 1.45e-06 2.54e-04
9 -154.18500846 4.39e-07 6.51e-05
-154.18700934
1 -154.20180107 1.48e-02 7.47e-01
2 -154.21582989 1.40e-02 9.01e-02
3 -154.21784507 2.02e-03 3.01e-02
4 -154.21967008 1.83e-03 1.38e-02 Switched to DIIS steps.
5 -154.22008431 4.14e-04 6.79e-03
6 -154.22009515 1.08e-05 2.04e-03
7 -154.22009140 3.74e-06 4.69e-04
8 -154.22009210 6.91e-07 1.77e-04
9 -154.22009237 2.70e-07 4.02e-05
------------------------------------------------------------------------------
-154.18500846 CCSD T converged.
-154.22009237 CCSD T converged.
End of double precision
SCF energy = -153.63253922
MP2 energy = -154.15301304
CCSD correlation energy = -0.55246925
CCSD total energy = -154.18500846
SCF energy = -153.67100041
MP2 energy = -154.18700934
CCSD correlation energy = -0.54909196
CCSD total energy = -154.22009237
CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes:
CCSD T1^2 = 0.0045 T2^2 = 0.2341 Leading amplitudes:
Amplitude Orbitals with energies
0.0353 1 (B1u) B -> 6 (B1u) B
-0.3824 0.8751
-0.0251 1 (B1u) B -> 2 (B1u) B
-0.3824 0.1243
-0.0139 1 (B3g) A -> 6 (B3g) A
-0.2403 1.0450
-0.0123 1 (B3g) A -> 4 (B3g) A
-0.2403 0.6235
-0.0343 1 (B1u) B -> 8 (B1u) B
-0.3848 0.8823
-0.0237 1 (B1u) B -> 2 (B1u) B
-0.3848 0.1240
0.0109 1 (B2g) A -> 6 (B2g) A
-0.2893 1.0521
-0.0109 1 (B3g) A -> 6 (B3g) A
-0.2893 1.0521
Amplitude Orbitals with energies
-0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B
-0.2403 -0.3824 0.2125 0.0466
0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A
-0.2403 -0.3824 0.0466 0.2125
0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B
-0.3824 -0.2403 0.2125 0.0466
-0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A
-0.3824 -0.2403 0.0466 0.2125
-0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B
-0.2893 -0.3848 0.2144 0.0749
0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A
-0.2893 -0.3848 0.0749 0.2144
0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B
-0.3848 -0.2893 0.2144 0.0749
-0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A
-0.3848 -0.2893 0.0749 0.2144
-0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B
-0.2893 -0.3848 0.2144 0.0749
0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A
-0.2893 -0.3848 0.0749 0.2144
0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B
-0.3848 -0.2893 0.2144 0.0749
-0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A
-0.3848 -0.2893 0.0749 0.2144
Computing CCSD intermediates for later calculations in double precision
Finished.
CCSD calculation: CPU 72.18 s wall 74.97 s
CCSD calculation: CPU 50.07 s wall 53.36 s
Solving for EOMSF-CCSD Ag transitions.
@ -408,58 +416,60 @@ Running a double precision version
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 1.86e-01 3.3817 5.4213
1 0 6 4.67e-02 1.0862 2.7918
2 0 8 6.65e-03 0.1989 1.8678
3 0 10 9.80e-04 0.0357 1.7319
4 0 12 9.08e-05 0.0236 1.7253
5 1 14 9.29e-06 0.0205 1.7242*
6 2 15 4.67e-06 0.0201* 1.7242*
0 0 4 1.91e-01 2.9424 3.0534
1 0 6 4.28e-02 0.4923 0.7515
2 0 8 3.94e-03 -0.2731 0.1083
3 0 10 5.17e-04 -0.3491 0.0300
4 0 12 4.85e-05 -0.3534 0.0223
5 2 14 4.32e-06 -0.3547* 0.0200*
Davidson procedure converged
EOMSF transition 1/Ag
Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV.
R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06
Total energy = -154.23312679 a.u. Excitation energy = -0.3547 eV.
R1^2 = 0.9589 R2^2 = 0.0411 Res^2 = 3.21e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.6324 1 (B2g) A -> 1 (B2g) B
0.5451 1 (B3g) A -> 1 (B3g) B
0.4025 1 (B3g) A -> 2 (B3g) B
-0.2448 1 (B2g) A -> 2 (B2g) B
-0.5853 1 (B3g) A -> 1 (B3g) B
-0.5853 1 (B2g) A -> 1 (B2g) B
-0.3386 1 (B3g) A -> 2 (B3g) B
0.3386 1 (B2g) A -> 2 (B2g) B
0.1127 1 (B1u) A -> 4 (B1u) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
27 Vir Beta 2 (B2g) 0.1643
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
10 Occ Alpha 1 (B1u) -0.5648
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
36 Vir Beta 4 (B1u) 0.3329
EOMSF transition 2/Ag
Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV.
R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06
Total energy = -154.21935649 a.u. Excitation energy = 0.0200 eV.
R1^2 = 0.9417 R2^2 = 0.0583 Res^2 = 5.42e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.6405 1 (B2g) A -> 1 (B2g) B
-0.5857 1 (B3g) A -> 1 (B3g) B
-0.3511 1 (B3g) A -> 2 (B3g) B
-0.2172 1 (B2g) A -> 2 (B2g) B
0.5907 1 (B2g) A -> 1 (B2g) B
-0.5907 1 (B3g) A -> 1 (B3g) B
-0.3342 1 (B2g) A -> 2 (B2g) B
-0.3342 1 (B3g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
27 Vir Beta 2 (B2g) 0.1643
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
Solving for EOMSF-CCSD B1g transitions.
@ -475,63 +485,63 @@ Running a double precision version
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 1.81e-01 1.9286 7.7655
1 0 6 5.12e-02 -0.6430 5.1313
2 0 8 1.49e-02 -1.4873 3.3806
3 0 10 2.57e-03 -1.5841 2.6992
4 0 12 2.80e-04 -1.5888 2.6389
5 1 14 2.92e-05 -1.5905* 2.6275
6 2 15 4.81e-06 -1.5905* 2.6254*
0 0 4 2.14e-01 5.1492 5.4955
1 0 6 5.14e-02 2.4757 2.5303
2 0 8 4.00e-03 1.5769 1.8046
3 0 10 6.26e-04 1.4409 1.7489
4 0 12 8.16e-05 1.4271 1.7475
5 1 14 7.57e-06 1.4220 1.7470*
6 2 15 2.41e-06 1.4216* 1.7470*
Davidson procedure converged
EOMSF transition 1/B1g
Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV.
R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06
Total energy = -154.16784892 a.u. Excitation energy = 1.4216 eV.
R1^2 = 0.9034 R2^2 = 0.0966 Res^2 = 8.86e-07
Conv-d = yes
Amplitude Transitions between orbitals
0.8781 1 (B3g) A -> 1 (B2g) B
0.3276 1 (B3g) A -> 2 (B2g) B
-0.1526 1 (B2g) A -> 1 (B3g) B
-0.1361 1 (B2g) A -> 2 (B3g) B
0.5971 1 (B2g) A -> 1 (B3g) B
0.5971 1 (B3g) A -> 1 (B2g) B
0.2998 1 (B2g) A -> 2 (B3g) B
-0.2998 1 (B3g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
27 Vir Beta 2 (B2g) 0.1643
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
EOMSF transition 2/B1g
Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV.
R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06
Total energy = -154.15589239 a.u. Excitation energy = 1.7470 eV.
R1^2 = 0.9364 R2^2 = 0.0636 Res^2 = 3.94e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.7478 1 (B2g) A -> 1 (B3g) B
0.5280 1 (B2g) A -> 2 (B3g) B
0.2041 1 (B3g) A -> 1 (B2g) B
-0.0846 1 (B2g) A -> 4 (B3g) B
-0.6130 1 (B3g) A -> 1 (B2g) B
0.6130 1 (B2g) A -> 1 (B3g) B
0.2951 1 (B3g) A -> 2 (B2g) B
0.2951 1 (B2g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
60 Vir Beta 4 (B3g) 0.6553
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s
EOMSF-CCSD calculation: CPU 59.82 s wall 70.95 s
Total ccman2 time: CPU 183.13 s wall 199.15 s
Total ccman2 time: CPU 133.11 s wall 165.34 s
--------------------------------------------------------------
@ -540,125 +550,125 @@ Running a double precision version
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-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 --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
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 --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-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 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
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
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.205349 0.579517
2 C 0.205349 0.579517
3 C 0.205349 0.579517
4 C 0.205349 0.579517
5 H -0.205349 -0.079517
6 H -0.205349 -0.079517
7 H -0.205349 -0.079517
8 H -0.205349 -0.079517
1 C 0.206717 0.581046
2 C 0.206716 0.581046
3 C 0.206716 0.581046
4 C 0.206717 0.581046
5 H -0.206716 -0.081046
6 H -0.206716 -0.081046
7 H -0.206716 -0.081046
8 H -0.206716 -0.081046
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z 0.0000
X 0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.7234 XY -0.0000 YY -22.7866
XZ 0.0000 YZ 0.0000 ZZ -28.1376
XX -21.7353 XY -0.0000 YY -21.7353
XZ -0.0000 YZ -0.0000 ZZ -27.9234
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
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 -134.1328 XXXY 0.0000 XXYY -32.2292
XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
XXXX -108.7160 XXXY -0.0000 XXYY -45.7452
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2914:03:282021MonMar2914:03:282021\0\\#,ProcedureUnspecified,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=-153.671\\@
Total job time: 206.87s(wall), 190.57s(cpu)
Mon Feb 8 11:34:08 2021
Total job time: 175.59s(wall), 142.65s(cpu)
Mon Mar 29 14:03:28 2021
*************************************************************
* *

1
D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp
View File

@ -19,7 +19,6 @@ JOBTYPE = sp
METHOD = eom-ccsd
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
MAX_SCF_CYCLES = 100
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE

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

@ -1,11 +1,12 @@
#!/bin/bash
#SBATCH --job-name=EOM-SF-CCSD
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_eom_sf_ccsd_avqz.inp AVQZ/CBD_eom_sf_ccsd_avqz.log
qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp AVTZ/CBD_eom_sf_ccsd_avtz.log

47
D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log
View File

@ -877,3 +877,50 @@ Itr|ConvR|ResNormR|NVecs|Comments
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
9| 2 |4.3E-07 | 19 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
Excitation energies, hartree
0
0 -0.015716
1 -0.010394
2 lowest LOWSPIN roots of symmetry Ag :
Root 1 Conv-d yes Tot Ene= -154.235808062 hartree (Ex Ene -0.4276 eV), U0^2=0.000000, U1^2=0.938815, U2^2=0.056496 ||Res||=2.3E-07
Right U1:
Value i -> a
-0.5807 5( B3g ) A -> 49( B3g ) B
0.5807 4( B2g ) A -> 40( B2g ) B
0.3354 5( B3g ) A -> 50( B3g ) B
0.3354 4( B2g ) A -> 41( B2g ) B
Root 2 Conv-d yes Tot Ene= -154.230486901 hartree (Ex Ene -0.2828 eV), U0^2=0.000000, U1^2=0.921664, U2^2=0.074389 ||Res||=6.3E-07
Right U1:
Value i -> a
-0.5832 5( B3g ) A -> 49( B3g ) B
-0.5832 4( B2g ) A -> 40( B2g ) B
0.3325 5( B3g ) A -> 50( B3g ) B
-0.3325 4( B2g ) A -> 41( B2g ) B
Singles guess formation using Slater determinants:
State 1: 5 ->153 ( 0.4466)
State 2: 4 ->162 ( 0.4466)
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 |4.4E-02 | 4 |
2| 0 |1.2E-02 | 6 |