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

SF-TDDFT CBD

Browse Source
This commit is contained in:
EnzoMonino 2021-03-01 16:10:06 +01:00
parent 2c69b6f367
commit 56618611f1
26 changed files with 3083 additions and 3072 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log
View File

@ -1295,3 +1295,5 @@ CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |2.0E-01 | 2 |
1| 0 |5.3E-02 | 4 |KMatrix::Alloc() : alloc failed. Size requested=1815

348
SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 8 11:27:16 2021
Q-Chem begins on Mon Feb 22 11:30:18 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32399//
Scratch files written to /mnt/beegfs/tmpdir/qchem20403//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,343 +196,3 @@ $end
6 -153.6778421368 2.62E-06
7 -153.6778541480 9.36E-07
8 -153.6778589670 3.72E-07
9 -153.6778600439 8.86E-08
10 -153.6778601278 1.99E-08
11 -153.6778601363 5.88E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0193
SCF time: CPU 1092.14 s wall 1093.83 s
SCF energy in the final basis set = -153.67786014
Total energy in the final basis set = -153.67786014
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
Alpha MOs, Unrestricted
-- Occupied --
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
26.430 26.656
79 B1g 80 B3u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6778601363 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
Total <r^2> [a.u.]: 207.580841
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.7691395495 a.u.
Total energy: -154.4469996858 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
Total <r^2> [a.u.]: 206.780680
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.970e-01 5.628e-01 0.1930 n n Guess.
1 4 0 3.082e-01 5.634e-01 0.0222 n n
2 6 0 1.871e-01 3.637e-01 -0.0109 n n
3 8 0 7.001e-02 1.351e-01 -0.0167 n n
4 10 0 2.293e-02 4.434e-02 -0.0173 n n
5 4 0 8.058e-03 1.544e-02 -0.0173 n n Subspace collapsed.
6 6 0 3.302e-03 6.190e-03 -0.0173 n n
7 8 0 1.470e-03 2.839e-03 -0.0173 n n

2
SF-ADC/sf-adc2-x/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC2-X
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

24
SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.log
View File

@ -513,3 +513,27 @@ $end
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
Total <r^2> [a.u.]: 207.580841
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.7691395495 a.u.
Total energy: -154.4469996858 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
Total <r^2> [a.u.]: 206.780680
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0211825855 a.u.
Total energy: -154.4681822713 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.305e-01 5.173e-01 0.1850 n n Guess.
1 4 0 2.955e-01 5.386e-01 0.0359 n n

48
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp
View File

@ -1,46 +1,17 @@
$comment
SCF_GUESS
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 200
UNRESTRICTED = TRUE
RPA = FALSE
$end
@@@@@
$comment
SF-B3LYP
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -53,9 +24,8 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 10
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
SCF_GUESS = READ
$end

987
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log
View File

File diff suppressed because it is too large Load Diff

2
SF-TDDFT/b3lyp/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

18
SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp
View File

@ -4,14 +4,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 10
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

607
SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.log Normal file
View File

@ -0,0 +1,607 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_bhhlyp_avqz.inp
qchem AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/
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 Mon Mar 1 09:36:09 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem23111//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-BHHLYP
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.6537183434 6.79e-03
2 -154.5570802892 5.50e-04
3 -154.5759871055 4.21e-04
4 -154.5989376885 5.06e-05
5 -154.5993093891 6.79e-06
6 -154.5993185352 2.28e-06
7 -154.5993204242 5.98e-07
8 -154.5993205633 1.23e-07
9 -154.5993205671 2.29e-08
10 -154.5993205688 3.71e-09
11 -154.5993205670 5.19e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1058.12s wall 1059.00s
<S^2> = 2.008734621
SCF energy in the final basis set = -154.5993205670
Total energy in the final basis set = -154.5993205670
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.002467 0.000568
2 0 8 0.000523 0.000116
3 0 8 0.001168 0.001043
4 2 6 0.000145 0.000111
5 4 4 0.000048 0.000022
6 5 3 0.000193 0.000178
7 6 2 0.000057 0.000052
8 7 1 0.000010 0.000007
9 7 1 0.000004 0.000001
10 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.0026
Total energy for state 1: -154.63616622 au
<S**2> : 0.0286
S( 2) --> S( 1) amplitude = 0.9750 alpha
Excited state 2: excitation energy (eV) = 0.5374
Total energy for state 2: -154.57957199 au
<S**2> : 2.0173
S( 1) --> S( 1) amplitude = 0.6737 alpha
S( 2) --> S( 2) amplitude = 0.7031 alpha
S( 2) --> V( 11) amplitude = -0.1776 alpha
Excited state 3: excitation energy (eV) = 1.7296
Total energy for state 3: -154.53575721 au
<S**2> : 0.0257
S( 1) --> S( 1) amplitude = 0.7247 alpha
S( 2) --> S( 2) amplitude = -0.6703 alpha
Excited state 4: excitation energy (eV) = 3.4123
Total energy for state 4: -154.47391965 au
<S**2> : 0.0412
S( 1) --> S( 2) amplitude = 0.9471 alpha
S( 1) --> V( 11) amplitude = -0.2198 alpha
S( 2) --> S( 1) amplitude = -0.1742 alpha
Excited state 5: excitation energy (eV) = 3.5859
Total energy for state 5: -154.46754075 au
<S**2> : 1.0102
S( 2) --> V( 1) amplitude = 0.9625 alpha
S( 2) --> V( 12) amplitude = 0.2412 alpha
Excited state 6: excitation energy (eV) = 3.8932
Total energy for state 6: -154.45624915 au
<S**2> : 1.0107
S( 2) --> V( 2) amplitude = 0.9014 alpha
S( 2) --> V( 8) amplitude = -0.3619 alpha
S( 2) --> V( 18) amplitude = -0.1767 alpha
Excited state 7: excitation energy (eV) = 4.0087
Total energy for state 7: -154.45200294 au
<S**2> : 1.0108
S( 2) --> V( 3) amplitude = 0.9407 alpha
S( 2) --> V( 9) amplitude = -0.3100 alpha
Excited state 8: excitation energy (eV) = 4.3701
Total energy for state 8: -154.43872398 au
<S**2> : 1.0204
D( 13) --> S( 1) amplitude = -0.9717
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5503.48s
System time 0.00s
Wall time 5505.93s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.606 -10.606 -10.605 -10.605 -1.007 -0.795 -0.715 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.009 0.017 0.018 0.034 0.051 0.064 0.067 0.071
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
0.072 0.075 0.075 0.076 0.091 0.092 0.098 0.099
7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
0.114 0.130 0.152 0.161 0.174 0.175 0.190 0.190
2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 3 B1u 8 B2u
0.199 0.200 0.226 0.227 0.227 0.229 0.235 0.236
10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g
0.237 0.266 0.268 0.270 0.279 0.279 0.282 0.301
7 B1g 4 B3g 8 B1g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u
0.321 0.324 0.326 0.340 0.355 0.357 0.360 0.362
13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 11 B2u 4 Au
0.371 0.377 0.378 0.379 0.380 0.394 0.409 0.425
12 B2u 5 B3g 13 B3u 5 B2g 5 Au 13 B2u 10 B1g 6 B1u
0.428 0.434 0.455 0.458 0.462 0.465 0.486 0.499
11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.513 0.518 0.522 0.538 0.565 0.574 0.587 0.590
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.600 0.604 0.606 0.627 0.638 0.654 0.662 0.671
7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
0.672 0.673 0.689 0.708 0.718 0.722 0.728 0.743
17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag
0.747 0.768 0.772 0.774 0.779 0.782 0.787 0.818
18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au 17 B1g 8 Au
0.844 0.855 0.864 0.872 0.891 0.901 0.901 0.903
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 10 B2g
0.904 0.930 0.951 0.956 0.975 0.981 0.995 1.026
11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
1.029 1.043 1.058 1.063 1.072 1.078 1.080 1.083
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 10 Au 11 B3g
1.093 1.122 1.128 1.155 1.164 1.169 1.169 1.190
24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
1.195 1.208 1.220 1.249 1.249 1.267 1.277 1.294
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g
1.308 1.314 1.342 1.365 1.403 1.413 1.427 1.429
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
1.430 1.487 1.506 1.519 1.525 1.528 1.539 1.553
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
1.584 1.590 1.633 1.637 1.646 1.688 1.688 1.699
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 30 B3u
1.703 1.709 1.738 1.751 1.756 1.764 1.772 1.781
16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g
1.796 1.861 1.879 1.895 1.919 1.920 1.925 1.952
31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 18 B1u
1.953 1.959 1.980 1.981 1.982 1.982 1.999 2.007
17 B2g 17 B3g 35 Ag 33 B3u 15 Au 30 B1g 19 B1u 31 B1g
2.012 2.012 2.020 2.030 2.055 2.067 2.088 2.109
36 Ag 16 Au 33 B2u 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
2.115 2.127 2.129 2.161 2.162 2.188 2.195 2.204
18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g
2.215 2.216 2.251 2.269 2.276 2.279 2.297 2.307
21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g 33 B1g 37 B2u
2.310 2.316 2.320 2.322 2.325 2.344 2.349 2.367
40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
2.402 2.425 2.426 2.451 2.455 2.460 2.473 2.514
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
2.530 2.550 2.552 2.588 2.609 2.609 2.614 2.655
39 B3u 40 B2u 24 B1u 20 Au 40 B3u 23 B2g 36 B1g 21 Au
2.665 2.684 2.690 2.706 2.712 2.733 2.735 2.736
23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u 22 Au 41 B2u
2.796 2.803 2.862 2.918 2.920 2.941 2.959 2.972
38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u 46 Ag 23 Au
2.976 3.001 3.012 3.035 3.047 3.077 3.091 3.118
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.126 3.159 3.249 3.264 3.327 3.348 3.373 3.384
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.405 3.444 3.458 3.470 3.473 3.486 3.487 3.523
45 B2u 46 B3u 49 Ag 26 B2g 24 Au 26 B3g 46 B2u 47 B3u
3.560 3.627 3.636 3.649 3.662 3.714 3.727 3.745
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.751 3.808 3.812 3.844 3.845 3.849 3.886 3.894
29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u
3.931 3.970 3.985 4.064 4.070 4.072 4.104 4.167
26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g 29 B2g 27 Au
4.176 4.190 4.198 4.236 4.238 4.308 4.328 4.340
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 28 Au 53 Ag
4.403 4.452 4.466 4.472 4.493 4.508 4.522 4.645
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
4.724 4.740 4.817 4.860 4.862 4.867 5.020 5.081
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
5.083 5.192 5.224 5.383 5.462 5.470 5.554 5.585
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.635 5.663 5.722 5.777 5.790 5.811 5.922 5.930
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.945 5.960 5.976 5.995 6.041 6.098 6.114 6.128
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.135 6.160 6.188 6.241 6.250 6.259 6.280 6.318
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
6.326 6.358 6.366 6.372 6.402 6.409 6.445 6.460
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
6.480 6.490 6.520 6.525 6.531 6.567 6.601 6.609
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 57 B1g
6.626 6.627 6.670 6.673 6.724 6.750 6.755 6.794
34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.814 6.830 6.852 6.875 6.888 6.927 6.932 6.975
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.999 7.039 7.041 7.079 7.123 7.187 7.228 7.243
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.260 7.313 7.336 7.357 7.376 7.412 7.461 7.511
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.560 7.593 7.631 7.639 7.641 7.704 7.720 7.762
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.815 7.857 7.888 7.898 7.982 8.022 8.062 8.082
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
8.095 8.212 8.252 8.254 8.323 8.334 8.357 8.423
40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g
8.442 8.520 8.525 8.530 8.554 8.632 8.669 8.752
42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.787 8.795 8.862 8.890 8.907 9.010 9.016 9.043
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
9.063 9.220 9.256 9.257 9.272 9.296 9.326 9.345
73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au 70 B1g 44 B3g
9.408 9.432 9.441 9.503 9.544 9.586 9.649 9.685
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.715 9.832 9.875 9.917 9.936 9.987 10.000 10.126
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.317 10.387 10.388 10.453 10.466 10.550 10.567 10.738
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.901 10.986 11.132 11.236 11.412 11.437 11.493 12.344
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.520 13.020 13.151 13.901 25.443 25.605 25.711 25.935
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.598 -10.598 -10.597 -10.597 -0.977 -0.760 -0.686 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.588 -0.467 -0.454 -0.378 -0.359
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.062 0.002 0.008 0.017 0.017 0.033 0.052 0.063
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.071 0.072 0.075 0.078 0.084 0.090 0.093 0.093
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
0.097 0.099 0.129 0.159 0.161 0.168 0.175 0.177
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.191 0.192 0.198 0.204 0.225 0.227 0.229 0.236
3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 9 B2u
0.236 0.237 0.247 0.266 0.268 0.269 0.280 0.287
7 B1g 3 B2g 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u
0.304 0.306 0.320 0.324 0.325 0.338 0.355 0.359
5 B1u 3 Au 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
0.361 0.368 0.377 0.377 0.377 0.378 0.380 0.399
4 Au 9 B1g 5 B3g 12 B2u 5 Au 13 B3u 5 B2g 13 B2u
0.413 0.429 0.432 0.433 0.453 0.457 0.462 0.464
10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag
0.485 0.501 0.515 0.519 0.531 0.553 0.566 0.583
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.604 0.605 0.606 0.610 0.612 0.628 0.641 0.660
6 Au 7 B3g 8 B1u 7 B2g 14 B1g 18 Ag 15 B1g 16 B2u
0.663 0.671 0.672 0.676 0.690 0.713 0.721 0.727
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u
0.736 0.742 0.750 0.769 0.772 0.775 0.778 0.783
9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
0.792 0.818 0.845 0.856 0.872 0.881 0.890 0.899
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
0.902 0.904 0.912 0.931 0.950 0.962 0.977 0.981
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
0.995 1.029 1.032 1.044 1.060 1.065 1.072 1.085
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
1.095 1.097 1.103 1.130 1.134 1.157 1.166 1.169
11 B2g 24 B3u 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.177 1.195 1.200 1.214 1.232 1.251 1.253 1.267
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
1.281 1.302 1.317 1.319 1.345 1.368 1.407 1.414
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.428 1.434 1.435 1.495 1.508 1.526 1.528 1.539
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u
1.540 1.555 1.585 1.595 1.635 1.639 1.645 1.687
15 B1u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
1.695 1.700 1.710 1.710 1.745 1.755 1.757 1.770
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
1.773 1.782 1.802 1.865 1.889 1.894 1.923 1.925
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
1.926 1.954 1.955 1.966 1.981 1.982 1.985 1.989
32 B3u 18 B1u 17 B2g 17 B3g 35 Ag 33 B3u 30 B1g 15 Au
2.006 2.008 2.019 2.019 2.021 2.033 2.057 2.076
19 B1u 31 B1g 16 Au 36 Ag 33 B2u 37 Ag 32 B1g 18 B3g
2.101 2.109 2.125 2.131 2.144 2.166 2.172 2.192
20 B1u 38 Ag 18 B2g 17 Au 19 B3g 39 Ag 34 B3u 35 B3u
2.202 2.221 2.224 2.228 2.253 2.271 2.287 2.296
34 B2u 35 B2u 19 B2g 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g
2.300 2.312 2.317 2.326 2.328 2.333 2.336 2.357
33 B1g 37 B2u 40 Ag 37 B3u 21 B2g 23 B1u 20 B3g 21 B3g
2.370 2.372 2.407 2.429 2.431 2.462 2.464 2.471
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
2.482 2.527 2.535 2.559 2.560 2.596 2.616 2.617
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 40 B3u 23 B2g
2.618 2.671 2.672 2.687 2.701 2.709 2.720 2.739
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u
2.742 2.745 2.801 2.810 2.865 2.923 2.927 2.945
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
2.962 2.978 2.980 3.004 3.016 3.046 3.050 3.082
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.096 3.125 3.130 3.167 3.258 3.267 3.340 3.353
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
3.383 3.396 3.410 3.447 3.461 3.479 3.488 3.490
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 24 Au 26 B2g 46 B2u
3.499 3.529 3.567 3.643 3.649 3.657 3.677 3.720
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g
3.730 3.751 3.757 3.810 3.816 3.847 3.850 3.852
48 B2u 28 B1u 29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag
3.895 3.901 3.953 3.975 3.990 4.071 4.079 4.086
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g
4.115 4.182 4.184 4.197 4.204 4.239 4.241 4.317
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
4.337 4.344 4.413 4.458 4.480 4.481 4.496 4.509
28 Au 53 Ag 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u
4.523 4.648 4.726 4.743 4.825 4.868 4.874 4.880
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.021 5.086 5.087 5.197 5.225 5.387 5.478 5.481
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.572 5.595 5.646 5.672 5.742 5.792 5.808 5.832
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.931 5.946 5.958 5.976 5.992 6.015 6.047 6.112
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.121 6.141 6.157 6.189 6.222 6.259 6.266 6.275
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
6.296 6.337 6.339 6.374 6.384 6.387 6.420 6.426
58 B2u 34 B3g 55 B1g 37 B1u 59 B3u 62 Ag 35 B2g 33 Au
6.458 6.473 6.489 6.503 6.531 6.538 6.543 6.577
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.611 6.622 6.629 6.647 6.677 6.682 6.736 6.762
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 37 B3g
6.764 6.807 6.820 6.834 6.863 6.880 6.902 6.940
61 B2u 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
6.940 6.986 7.014 7.054 7.056 7.094 7.135 7.203
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.244 7.262 7.263 7.334 7.351 7.376 7.394 7.414
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
7.475 7.531 7.562 7.600 7.637 7.643 7.655 7.718
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
7.726 7.762 7.832 7.876 7.891 7.901 7.982 8.032
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
8.066 8.081 8.110 8.222 8.252 8.259 8.324 8.335
64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u
8.356 8.425 8.443 8.524 8.526 8.541 8.557 8.647
71 Ag 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.670 8.754 8.789 8.795 8.867 8.903 8.907 9.009
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
9.015 9.043 9.064 9.219 9.257 9.259 9.272 9.300
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au
9.325 9.349 9.409 9.434 9.442 9.512 9.545 9.587
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.652 9.687 9.714 9.834 9.877 9.925 9.934 9.988
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.002 10.124 10.325 10.388 10.396 10.453 10.465 10.551
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
10.565 10.737 10.901 10.985 11.133 11.245 11.413 11.437
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.493 12.344 12.519 13.019 13.149 13.900 25.451 25.612
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.718 25.943
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.600617 0.517271
2 C -0.600617 0.517271
3 C -0.600617 0.517271
4 C -0.600617 0.517271
5 H 0.600617 -0.017271
6 H 0.600617 -0.017271
7 H 0.600617 -0.017271
8 H 0.600617 -0.017271
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.8324 XY -0.0000 YY -22.7075
XZ -0.0000 YZ 0.0000 ZZ -27.4217
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 -134.9049 XXXY -0.0000 XXYY -32.9239
XYYY -0.0000 YYYY -117.1573 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.8676 XYZZ 0.0000 YYZZ -30.1777
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.5058
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar111:25:362021MonMar111:25:362021\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\\\@
Total job time: 6567.42s(wall), 6564.37s(cpu)
Mon Mar 1 11:25:36 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

4
SF-TDDFT/bhhlyp/q_chem
View File

@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-BHHLYP
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log
qchem AVQZ/CBD_sf_td_bhhlyp_avqz.inp AVQZ/CBD_sf_td_bhhlyp_avqz.log

32
SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp
View File

@ -4,29 +4,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
UNRESTRICTED = TRUE
$end
@@@@
$molecule
read
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -42,6 +27,5 @@ UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
SCF_GUESS = READ
RPA = FALSE
$end

1353
SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log
View File

File diff suppressed because it is too large Load Diff

2
SF-TDDFT/blyp/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-BLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

16
SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
View File

@ -4,14 +4,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem

803
SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Jan 28 13:58:53 2021
Q-Chem begins on Sun Feb 28 16:02:28 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31785//
Scratch files written to /mnt/beegfs/tmpdir/qchem17729//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -97,14 +97,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -128,18 +128,18 @@ $end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
@ -150,24 +150,29 @@ $end
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 5.828965
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
A cutoff of 1.0D-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Nucleus-field energy = 0.0000000022 hartrees
Guess MOs from core Hamiltonian diagonalization
-----------------------------------------------------------------------
@ -186,51 +191,41 @@ $end
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -125.8553427316 1.91e-02
2 -129.6801735928 5.26e-03
3 -145.4875783591 5.93e-03
4 -150.2632443811 3.13e-03
5 -152.6962619099 1.26e-03
6 -153.3152433276 3.09e-04
7 -153.3587085779 1.23e-04
8 -153.3757279597 8.18e-05
9 -153.3857196038 7.06e-05
10 -153.3967043428 5.13e-05
11 -153.4042171953 2.23e-05
12 -153.4044349719 5.97e-06
13 -153.4045037489 1.67e-06
14 -153.4045068887 6.87e-07
15 -153.4045075264 4.77e-07
16 -153.4045077884 3.41e-07
17 -153.4045079999 6.32e-08
18 -153.4045080067 3.99e-08
19 -153.4045080096 1.41e-08
20 -153.4045080099 2.87e-09
21 -153.4045080100 9.70e-10 Convergence criterion met
1 -121.4123266813 1.90e-02
2 -121.9504347621 8.10e-03
3 -147.9405726258 6.92e-03
4 -153.4147455286 2.77e-03
5 -154.4434383964 1.04e-03
6 -154.5993068159 1.93e-04
7 -154.6062574277 2.29e-05
8 -154.6063716853 7.54e-06
9 -154.6063824336 1.79e-06
10 -154.6063834078 2.79e-07
11 -154.6063834308 5.41e-08
12 -154.6063834342 1.35e-08
13 -154.6063834318 2.32e-09
14 -154.6063834326 8.36e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1609.16s wall 1611.00s
<S^2> = 4.289909747
SCF energy in the final basis set = -153.4045080100
Total energy in the final basis set = -153.4045080100
SCF time: CPU 1654.06s wall 1655.00s
<S^2> = 2.005870943
SCF energy in the final basis set = -154.6063834326
Total energy in the final basis set = -154.6063834326
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.002987 0.000374
2 0 10 0.001305 0.000211
3 0 10 0.000504 0.000085
4 0 10 0.000471 0.000284
5 1 9 0.001138 0.000738
6 1 9 0.000310 0.000233
7 4 6 0.000518 0.000401
8 6 4 0.000326 0.000271
9 8 2 0.000107 0.000090
10 8 2 0.000029 0.000021
11 8 2 0.000009 0.000006
12 9 1 0.000004 0.000001
13 10 0 0.000003 0.000001 Roots Converged
1 0 10 0.002473 0.000362
2 0 10 0.000597 0.000094
3 0 10 0.001274 0.001132
4 3 7 0.000179 0.000146
5 7 3 0.000039 0.000020
6 6 4 0.000421 0.000393
7 8 2 0.000178 0.000159
8 8 2 0.000026 0.000020
9 9 1 0.000008 0.000003
10 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -238,80 +233,70 @@ $end
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.4947
Total energy for state 1: -153.38632652 au
<S**2> : 3.1165
D( 10) --> V( 6) amplitude = -0.2559
D( 12) --> S( 2) amplitude = -0.3371
S( 2) --> S( 1) amplitude = 0.8921 alpha
Excited state 1: excitation energy (eV) = -0.8452
Total energy for state 1: -154.63744365 au
<S**2> : 0.0146
S( 2) --> S( 1) amplitude = 0.9908 alpha
Excited state 2: excitation energy (eV) = 0.9143
Total energy for state 2: -153.37090983 au
<S**2> : 4.0490
D( 13) --> V( 6) amplitude = 0.1648
S( 1) --> S( 1) amplitude = 0.9732 alpha
Excited state 2: excitation energy (eV) = 0.8974
Total energy for state 2: -154.57340395 au
<S**2> : 1.9899
S( 1) --> S( 1) amplitude = 0.6327 alpha
S( 2) --> S( 2) amplitude = 0.7533 alpha
S( 2) --> V( 11) amplitude = -0.1509 alpha
Excited state 3: excitation energy (eV) = 1.1326
Total energy for state 3: -153.36288454 au
<S**2> : 3.6815
D( 9) --> V( 6) amplitude = -0.1659
D( 13) --> S( 1) amplitude = 0.9524
S( 1) --> V( 6) amplitude = 0.1634 alpha
Excited state 3: excitation energy (eV) = 1.4733
Total energy for state 3: -154.55223919 au
<S**2> : 0.0327
S( 1) --> S( 1) amplitude = 0.7672 alpha
S( 2) --> S( 2) amplitude = -0.6266 alpha
Excited state 4: excitation energy (eV) = 1.2153
Total energy for state 4: -153.35984649 au
<S**2> : 3.0954
D( 12) --> S( 1) amplitude = 0.8007
S( 2) --> S( 2) amplitude = -0.5758 alpha
Excited state 4: excitation energy (eV) = 3.2931
Total energy for state 4: -154.48536550 au
<S**2> : 0.0236
S( 1) --> S( 2) amplitude = 0.9716 alpha
S( 1) --> V( 11) amplitude = -0.1903 alpha
Excited state 5: excitation energy (eV) = 1.3062
Total energy for state 5: -153.35650563 au
<S**2> : 2.4459
D( 10) --> V( 4) amplitude = -0.3664
D( 12) --> V( 7) amplitude = -0.3306
S( 2) --> V( 1) amplitude = 0.8484 alpha
Excited state 5: excitation energy (eV) = 3.5916
Total energy for state 5: -154.47439432 au
<S**2> : 1.0076
S( 2) --> V( 1) amplitude = 0.9519 alpha
S( 2) --> V( 12) amplitude = 0.2737 alpha
Excited state 6: excitation energy (eV) = 1.4204
Total energy for state 6: -153.35230752 au
<S**2> : 5.6250
D( 10) --> V( 1) amplitude = -0.5872
D( 12) --> V( 3) amplitude = 0.5650
S( 2) --> V( 4) amplitude = 0.5517 alpha
Excited state 6: excitation energy (eV) = 3.9279
Total energy for state 6: -154.46203495 au
<S**2> : 1.0072
S( 2) --> V( 2) amplitude = 0.8851 alpha
S( 2) --> V( 8) amplitude = -0.3950 alpha
S( 2) --> V( 18) amplitude = 0.1822 alpha
Excited state 7: excitation energy (eV) = 1.4702
Total energy for state 7: -153.35047887 au
<S**2> : 2.5212
D( 10) --> V( 3) amplitude = -0.4844
D( 12) --> V( 1) amplitude = 0.7336
S( 2) --> V( 7) amplitude = -0.4357 alpha
Excited state 7: excitation energy (eV) = 4.0253
Total energy for state 7: -154.45845498 au
<S**2> : 1.0085
S( 2) --> V( 3) amplitude = 0.9230 alpha
S( 2) --> V( 9) amplitude = -0.3533 alpha
Excited state 8: excitation energy (eV) = 1.7247
Total energy for state 8: -153.34112552 au
<S**2> : 2.4639
D( 10) --> V( 7) amplitude = 0.3936
D( 12) --> V( 4) amplitude = 0.4755
S( 2) --> V( 3) amplitude = 0.7693 alpha
Excited state 8: excitation energy (eV) = 4.0963
Total energy for state 8: -154.45584745 au
<S**2> : 1.0125
D( 13) --> S( 1) amplitude = -0.9832
Excited state 9: excitation energy (eV) = 1.7945
Total energy for state 9: -153.33856212 au
<S**2> : 3.9631
D( 13) --> V( 2) amplitude = 0.1835
S( 1) --> S( 2) amplitude = 0.9598 alpha
Excited state 9: excitation energy (eV) = 4.4724
Total energy for state 9: -154.44202400 au
<S**2> : 1.0068
S( 2) --> V( 5) amplitude = 0.9920 alpha
Excited state 10: excitation energy (eV) = 1.7996
Total energy for state 10: -153.33837220 au
<S**2> : 2.9084
D( 10) --> V( 2) amplitude = -0.3640
D( 12) --> S( 1) amplitude = 0.5086
D( 12) --> V( 5) amplitude = -0.2453
S( 2) --> S( 2) amplitude = 0.7050 alpha
S( 2) --> V( 8) amplitude = 0.1726 alpha
Excited state 10: excitation energy (eV) = 4.7140
Total energy for state 10: -154.43314687 au
<S**2> : 1.0077
S( 2) --> V( 4) amplitude = 0.9204 alpha
S( 2) --> V( 14) amplitude = 0.3632 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 11052.80s
CPU time 12331.12s
System time 0.00s
Wall time 11067.78s
Wall time 12334.50s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
@ -319,281 +304,279 @@ $end
Alpha MOs, Unrestricted
-- Occupied --
-10.430 -10.430 -10.430 -10.430 -0.707 -0.684 -0.659 -0.634
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.370 -0.348 -0.341 -0.319 -0.307 -0.302 -0.296
3 Ag 1 B1u 3 B3u 1 B2g 3 B2u 4 Ag 1 B3g
-10.269 -10.268 -10.268 -10.268 -0.969 -0.771 -0.698 -0.598
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.596 -0.472 -0.468 -0.467 -0.389 -0.289 -0.207
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.186 -0.168 -0.138 -0.106 -0.062 -0.052 -0.036 -0.023
1 Au 3 B1g 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
-0.010 0.033 0.039 0.040 0.049 0.059 0.066 0.070
5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u
0.072 0.075 0.075 0.091 0.093 0.109 0.126 0.129
7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.134 0.136 0.159 0.177 0.181 0.190 0.194 0.194
8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
0.200 0.203 0.204 0.206 0.231 0.232 0.240 0.246
10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 3 Au
0.247 0.253 0.254 0.254 0.255 0.257 0.262 0.270
10 B1g 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g 11 B1g 12 B3u
0.281 0.302 0.333 0.337 0.348 0.348 0.349 0.349
13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 6 B1u 5 B2g
0.350 0.352 0.374 0.379 0.386 0.391 0.403 0.419
5 B3g 13 B3u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
0.443 0.468 0.475 0.476 0.499 0.511 0.532 0.532
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u
0.533 0.551 0.564 0.566 0.569 0.574 0.574 0.586
16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag
0.592 0.606 0.609 0.616 0.620 0.620 0.622 0.624
18 B2u 19 B2u 18 B3u 7 B2g 17 B1g 7 B3g 19 B3u 20 Ag
0.625 0.642 0.642 0.662 0.663 0.682 0.685 0.687
9 B1u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
0.694 0.706 0.709 0.712 0.717 0.719 0.726 0.729
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 10 B2g 20 B3u
0.730 0.732 0.739 0.741 0.763 0.766 0.769 0.770
21 B2u 21 B3u 9 Au 10 B3g 10 Au 12 B1u 24 Ag 22 B3u
0.772 0.785 0.803 0.804 0.807 0.814 0.818 0.827
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
0.830 0.844 0.846 0.852 0.867 0.879 0.889 0.893
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u
0.894 0.897 0.926 0.931 0.945 0.958 0.963 0.981
13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u
1.008 1.018 1.036 1.038 1.045 1.051 1.063 1.106
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g
1.120 1.165 1.179 1.191 1.200 1.205 1.215 1.219
26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u
1.291 1.325 1.331 1.332 1.353 1.365 1.374 1.379
30 Ag 15 B1u 29 B2u 29 B3u 28 B1g 15 B2g 14 Au 30 B2u
1.382 1.396 1.422 1.423 1.478 1.485 1.485 1.486
15 B3g 30 B3u 31 Ag 29 B1g 30 B1g 16 B1u 31 B3u 15 Au
1.493 1.502 1.506 1.520 1.538 1.545 1.546 1.549
31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g
1.576 1.596 1.612 1.617 1.638 1.641 1.706 1.708
32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u 17 B2g 34 B3u
1.709 1.716 1.742 1.779 1.793 1.799 1.822 1.842
17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u
1.844 1.848 1.852 1.853 1.858 1.883 1.883 1.883
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 37 Ag 36 B2u 36 B3u
1.891 1.898 1.908 1.910 1.913 1.915 1.936 1.938
18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u
1.944 1.962 1.969 1.973 1.981 1.991 2.003 2.012
39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u
2.020 2.024 2.029 2.045 2.052 2.070 2.091 2.099
41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
2.100 2.102 2.115 2.117 2.120 2.139 2.149 2.153
20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 24 B1u
2.158 2.166 2.169 2.176 2.177 2.178 2.181 2.197
23 B2g 38 B1g 45 Ag 40 B2u 41 B3u 22 B3g 42 B3u 43 B3u
2.211 2.212 2.217 2.221 2.228 2.231 2.237 2.252
25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g
2.252 2.272 2.275 2.286 2.288 2.299 2.299 2.309
44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 26 B1u 47 Ag
2.315 2.317 2.326 2.343 2.346 2.356 2.367 2.381
25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.384 2.386 2.389 2.405 2.417 2.433 2.440 2.448
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.465 2.473 2.473 2.481 2.496 2.497 2.506 2.509
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
2.519 2.549 2.555 2.566 2.583 2.591 2.629 2.668
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
2.678 2.701 2.705 2.707 2.721 2.729 2.747 2.765
29 B2g 27 Au 49 B3u 28 B3g 49 B2u 48 B1g 51 Ag 49 B1g
2.765 2.783 2.812 2.872 2.886 2.925 2.940 2.944
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
2.978 2.989 3.004 3.017 3.025 3.074 3.086 3.087
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 53 Ag 52 B1g
3.122 3.128 3.138 3.171 3.209 3.235 3.349 3.357
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.443 3.480 3.519 3.549 3.778 5.348 5.373 5.392
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.450 5.478 5.578 5.594 5.605 5.620 5.661 5.666
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
5.680 5.704 5.704 5.712 5.713 5.726 5.739 5.750
58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u
5.769 5.775 5.783 5.784 5.789 5.795 5.800 5.815
34 B1u 57 B1g 33 B3g 32 Au 60 Ag 33 B2g 59 B3u 35 B1u
5.821 5.825 5.842 5.848 5.850 5.852 5.867 5.896
60 B3u 58 B1g 33 Au 61 Ag 34 B3g 59 B2u 34 B2g 35 B2g
5.897 5.903 5.920 5.933 5.948 5.958 5.998 6.016
59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
6.021 6.068 6.082 6.083 6.090 6.092 6.101 6.135
61 B3u 63 Ag 62 B2u 35 Au 36 B2g 36 B3g 37 B1u 62 B3u
6.143 6.156 6.158 6.177 6.183 6.187 6.187 6.192
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 38 B2g 37 B3g
6.203 6.213 6.214 6.221 6.229 6.235 6.244 6.247
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
6.258 6.258 6.269 6.278 6.293 6.295 6.310 6.310
40 B1u 38 Au 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g
6.319 6.345 6.376 6.385 6.400 6.401 6.403 6.408
65 B3u 64 B1g 39 Au 66 B3u 40 B3g 67 Ag 65 B1g 41 B1u
6.408 6.411 6.412 6.413 6.419 6.421 6.425 6.426
68 Ag 67 B3u 41 B2g 66 B2u 40 Au 68 B3u 67 B2u 66 B1g
6.442 6.457 6.461 6.474 6.479 6.488 6.503 6.507
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 70 Ag 69 B3u
6.508 6.513 6.515 6.525 6.548 6.570 6.571 6.599
42 B2g 69 B2u 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
6.603 6.610 6.624 6.658 6.664 6.677 6.716 6.717
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 71 B2u 70 B1g
6.722 6.844 6.912 6.913 6.937 6.974 6.999 7.017
72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u
7.170 7.480 7.527 7.530 7.564 7.877 7.936 7.946
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.948 7.996 8.016 8.023 8.101 8.228 8.240 8.241
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.241 8.252 8.259 8.267 8.310 8.331 8.372 8.392
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.407 8.431 8.439 8.449 8.478 8.479 8.480 8.511
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.563 9.051 9.055 9.065 9.181 20.218 20.346 20.494
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.605
80 B1g
0.012 0.020 0.021 0.036 0.056 0.068 0.072 0.075
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
0.076 0.078 0.078 0.079 0.094 0.096 0.102 0.103
7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
0.116 0.132 0.153 0.165 0.177 0.179 0.194 0.195
2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
0.203 0.203 0.230 0.231 0.233 0.234 0.239 0.240
6 B1g 10 Ag 9 B3u 11 Ag 4 B1u 3 B2g 9 B2u 3 B3g
0.241 0.271 0.271 0.275 0.278 0.283 0.286 0.304
7 B1g 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u
0.323 0.328 0.330 0.344 0.355 0.359 0.365 0.367
13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u 11 B2u 4 Au
0.371 0.381 0.382 0.385 0.385 0.397 0.405 0.429
12 B2u 13 B3u 5 B3g 5 B2g 5 Au 13 B2u 10 B1g 6 B1u
0.432 0.436 0.459 0.462 0.464 0.468 0.488 0.501
11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.513 0.522 0.524 0.540 0.562 0.577 0.587 0.593
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.603 0.604 0.611 0.629 0.635 0.647 0.664 0.675
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
0.676 0.677 0.694 0.709 0.722 0.723 0.729 0.748
17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag
0.748 0.774 0.776 0.777 0.784 0.784 0.787 0.823
18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au
0.845 0.854 0.868 0.875 0.895 0.905 0.906 0.906
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g 21 B2u 11 B1u
0.908 0.927 0.941 0.957 0.979 0.984 0.998 1.026
10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
1.033 1.042 1.049 1.064 1.066 1.071 1.075 1.081
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
1.092 1.117 1.121 1.151 1.162 1.169 1.169 1.191
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
1.195 1.206 1.212 1.245 1.249 1.270 1.273 1.293
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g
1.306 1.307 1.344 1.359 1.396 1.409 1.424 1.426
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
1.428 1.479 1.503 1.514 1.514 1.526 1.537 1.551
14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag
1.580 1.587 1.612 1.628 1.639 1.679 1.686 1.695
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
1.697 1.705 1.730 1.734 1.749 1.758 1.767 1.782
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g
1.784 1.844 1.872 1.896 1.916 1.916 1.923 1.945
31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
1.950 1.952 1.967 1.974 1.977 1.978 1.990 2.000
17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag
2.003 2.005 2.008 2.018 2.053 2.060 2.070 2.092
33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
2.106 2.106 2.129 2.146 2.148 2.175 2.181 2.185
19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u
2.198 2.208 2.247 2.257 2.261 2.263 2.286 2.296
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
2.297 2.300 2.303 2.315 2.315 2.325 2.328 2.346
37 B2u 21 B2g 20 B3g 23 B1u 37 B3u 21 B3g 18 Au 38 B3u
2.393 2.404 2.419 2.425 2.433 2.447 2.460 2.494
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
2.511 2.535 2.536 2.575 2.590 2.593 2.606 2.635
39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
2.646 2.662 2.666 2.690 2.695 2.707 2.712 2.718
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
2.774 2.783 2.842 2.887 2.901 2.917 2.938 2.952
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
2.957 2.978 2.988 3.010 3.021 3.059 3.070 3.093
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.107 3.139 3.222 3.246 3.298 3.318 3.348 3.360
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.377 3.407 3.424 3.433 3.452 3.455 3.457 3.493
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u
3.539 3.594 3.600 3.626 3.629 3.690 3.691 3.722
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.724 3.773 3.776 3.809 3.810 3.820 3.855 3.866
29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u 45 B1g 50 B2u
3.888 3.925 3.952 4.039 4.041 4.041 4.076 4.134
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
4.150 4.151 4.159 4.189 4.203 4.270 4.299 4.304
52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
4.367 4.402 4.433 4.437 4.444 4.471 4.485 4.596
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
4.686 4.697 4.784 4.813 4.816 4.818 4.987 5.032
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
5.045 5.156 5.188 5.342 5.407 5.416 5.498 5.527
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.579 5.607 5.660 5.722 5.731 5.753 5.859 5.874
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.886 5.905 5.919 5.928 5.979 6.043 6.050 6.051
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag
6.068 6.080 6.105 6.172 6.188 6.192 6.226 6.250
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
6.269 6.293 6.301 6.304 6.310 6.350 6.392 6.396
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
6.421 6.424 6.455 6.460 6.468 6.500 6.542 6.550
60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
6.558 6.585 6.605 6.618 6.649 6.685 6.706 6.731
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.751 6.782 6.791 6.809 6.832 6.856 6.873 6.916
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.938 6.966 6.983 7.014 7.054 7.116 7.158 7.175
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.177 7.236 7.270 7.284 7.298 7.335 7.401 7.434
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.486 7.531 7.546 7.568 7.572 7.629 7.646 7.685
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.740 7.784 7.814 7.832 7.907 7.963 8.007 8.010
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
8.025 8.153 8.187 8.194 8.258 8.270 8.300 8.372
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
8.390 8.455 8.463 8.468 8.483 8.564 8.591 8.670
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.723 8.734 8.795 8.816 8.843 8.954 8.960 8.984
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
8.991 9.164 9.176 9.186 9.193 9.237 9.268 9.283
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
9.343 9.363 9.374 9.432 9.478 9.520 9.560 9.609
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.635 9.748 9.809 9.845 9.865 9.900 9.921 10.059
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.243 10.303 10.316 10.362 10.377 10.476 10.498 10.665
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.817 10.884 11.053 11.162 11.321 11.360 11.409 12.264
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.412 12.910 13.039 13.792 25.108 25.268 25.374 25.597
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.412 -10.412 -10.412 -10.412 -0.641 -0.617 -0.590 -0.565
1 B3u 1 Ag 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.397 -0.387 -0.376 -0.361 -0.267
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-10.261 -10.261 -10.260 -10.260 -0.946 -0.742 -0.674 -0.590
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.580 -0.464 -0.456 -0.381 -0.381
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.125 -0.095 -0.089 -0.078 -0.063 -0.047 -0.031 -0.027
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 1 B3g 5 B3u 4 B1g
-0.026 0.000 0.018 0.023 0.030 0.032 0.046 0.067
1 Au 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag
0.068 0.075 0.075 0.082 0.082 0.092 0.096 0.110
2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.122 0.125 0.125 0.131 0.157 0.169 0.173 0.186
9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g
0.190 0.195 0.196 0.200 0.203 0.207 0.234 0.235
3 B2g 10 Ag 4 B1u 10 B2u 10 B3u 9 B1g 11 Ag 11 B2u
0.235 0.240 0.243 0.253 0.255 0.257 0.260 0.262
11 B3u 3 Au 10 B1g 12 B2u 12 Ag 11 B1g 4 B3g 4 B2g
0.262 0.269 0.285 0.312 0.339 0.342 0.343 0.351
5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 13 B2u
0.354 0.356 0.356 0.374 0.375 0.383 0.402 0.408
13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g
0.420 0.421 0.448 0.449 0.460 0.477 0.481 0.503
14 B2u 6 B3g 16 Ag 14 B1g 15 B2u 17 Ag 15 B3u 15 B1g
0.531 0.535 0.538 0.543 0.566 0.573 0.577 0.582
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 17 B3u 6 Au
0.585 0.594 0.595 0.598 0.604 0.616 0.618 0.621
8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 7 B3g 17 B1g
0.626 0.626 0.626 0.643 0.645 0.647 0.651 0.672
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
0.694 0.696 0.698 0.706 0.706 0.712 0.715 0.716
22 Ag 11 B1u 9 B2g 20 B2u 9 B3g 23 Ag 8 Au 18 B1g
0.722 0.733 0.736 0.736 0.745 0.751 0.758 0.761
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 24 Ag 19 B1g
0.766 0.775 0.776 0.803 0.805 0.809 0.815 0.820
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 21 B1g 11 B2g 22 B2u
0.821 0.830 0.834 0.846 0.846 0.851 0.876 0.887
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.895 0.896 0.899 0.902 0.933 0.941 0.949 0.963
22 B1g 25 B3u 23 B1g 13 B1u 27 Ag 25 B2u 11 Au 26 B3u
0.963 0.976 1.006 1.034 1.038 1.039 1.048 1.049
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 25 B1g
1.055 1.124 1.124 1.181 1.192 1.196 1.197 1.204
27 B3u 13 B3g 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag
1.232 1.234 1.277 1.330 1.330 1.350 1.354 1.370
27 B1g 28 B2u 30 Ag 29 B3u 29 B2u 28 B1g 30 B2u 15 B1u
1.374 1.377 1.408 1.425 1.428 1.433 1.478 1.479
14 Au 30 B3u 15 B2g 31 Ag 15 B3g 29 B1g 16 B1u 31 B3u
1.480 1.486 1.494 1.500 1.505 1.513 1.538 1.541
30 B1g 31 B2u 16 B3g 16 B2g 32 Ag 15 Au 33 Ag 32 B3u
1.542 1.552 1.574 1.598 1.600 1.610 1.631 1.636
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u
1.703 1.707 1.709 1.709 1.744 1.790 1.791 1.817
17 B2g 35 Ag 17 B3g 34 B3u 33 B1g 18 B1u 17 Au 34 B2u
1.829 1.834 1.835 1.843 1.849 1.856 1.868 1.875
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 18 B2g 19 B1u 36 B2u
1.878 1.880 1.884 1.903 1.906 1.908 1.909 1.933
36 B3u 37 Ag 18 Au 37 B2u 35 B1g 38 Ag 37 B3u 20 B1u
1.947 1.952 1.957 1.959 1.969 1.989 1.991 2.000
38 B3u 19 B2g 39 Ag 36 B1g 37 B1g 21 B1u 40 Ag 19 B3g
2.021 2.034 2.035 2.051 2.066 2.078 2.085 2.104
38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.119 2.120 2.126 2.127 2.128 2.131 2.133 2.156
21 B3g 39 B3u 23 B1u 43 Ag 20 Au 39 B2u 40 B3u 22 B2g
2.163 2.175 2.176 2.179 2.183 2.185 2.186 2.193
24 B1u 38 B1g 44 Ag 40 B2u 45 Ag 22 B3g 23 B2g 41 B3u
2.199 2.209 2.231 2.233 2.234 2.238 2.244 2.248
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 41 B2u 21 Au 42 B2u
2.255 2.256 2.269 2.274 2.275 2.297 2.303 2.303
40 B1g 24 B2g 44 B3u 43 B2u 46 Ag 24 B3g 41 B1g 26 B1u
2.309 2.316 2.318 2.322 2.340 2.344 2.350 2.353
47 Ag 22 Au 44 B2u 25 B2g 23 Au 27 B1u 42 B1g 45 B3u
2.367 2.371 2.375 2.377 2.380 2.389 2.391 2.422
25 B3g 45 B2u 26 B2g 48 Ag 24 Au 43 B1g 46 B3u 47 B3u
2.433 2.449 2.470 2.479 2.481 2.488 2.493 2.495
26 B3g 25 Au 44 B1g 28 B1u 46 B2u 26 Au 27 B2g 48 B3u
2.500 2.512 2.529 2.531 2.548 2.549 2.563 2.578
47 B2u 27 B3g 29 B1u 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g
2.625 2.654 2.660 2.663 2.708 2.709 2.717 2.720
28 B2g 29 B2g 50 Ag 28 B3g 51 Ag 49 B3u 49 B2u 27 Au
2.725 2.733 2.758 2.779 2.783 2.870 2.901 2.904
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 51 B2u 29 B3g
2.948 2.963 2.966 2.986 2.990 3.006 3.030 3.089
52 Ag 50 B1g 29 Au 30 B1u 52 B2u 30 B2g 51 B1g 52 B3u
3.091 3.110 3.113 3.114 3.115 3.145 3.207 3.232
53 Ag 53 B2u 53 B3u 30 B3g 52 B1g 54 Ag 30 Au 54 B3u
3.324 3.344 3.418 3.460 3.518 3.536 3.773 5.404
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.429 5.448 5.472 5.534 5.600 5.630 5.646 5.659
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.707 5.708 5.720 5.743 5.743 5.746 5.751 5.753
32 B3g 33 B1u 58 Ag 57 B3u 32 B2g 57 B2u 58 B3u 56 B1g
5.791 5.792 5.815 5.824 5.825 5.826 5.829 5.851
58 B2u 59 Ag 57 B1g 34 B1u 60 Ag 32 Au 33 B3g 59 B3u
5.852 5.858 5.862 5.864 5.875 5.898 5.899 5.903
33 B2g 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u
5.910 5.936 5.939 5.950 5.970 5.978 5.979 6.008
34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au
6.034 6.062 6.073 6.117 6.121 6.123 6.150 6.157
61 B2u 61 B3u 36 B1u 63 Ag 35 Au 62 B2u 36 B3g 36 B2g
6.166 6.177 6.188 6.210 6.211 6.227 6.231 6.237
62 B3u 37 B1u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
6.246 6.253 6.254 6.254 6.255 6.267 6.271 6.277
37 B3g 36 Au 38 B2g 64 B3u 62 B1g 65 Ag 39 B1u 66 Ag
6.284 6.292 6.295 6.300 6.302 6.305 6.314 6.322
38 B3g 37 Au 39 B2g 63 B1g 64 B2u 38 Au 40 B1u 65 B2u
6.327 6.332 6.334 6.338 6.338 6.338 6.345 6.351
65 B3u 67 Ag 41 B1u 40 B2g 66 B3u 39 B3g 66 B2u 64 B1g
6.356 6.358 6.358 6.373 6.393 6.397 6.405 6.410
41 B2g 40 B3g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u
6.413 6.414 6.416 6.441 6.443 6.446 6.451 6.461
67 B2u 68 B3u 42 B1u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u
6.476 6.484 6.490 6.492 6.507 6.509 6.515 6.533
67 B1g 42 B3g 41 Au 69 B2u 70 Ag 43 B1u 42 Au 68 B1g
6.535 6.555 6.564 6.600 6.603 6.635 6.652 6.667
70 B2u 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u
6.694 6.739 6.742 6.859 6.901 6.920 6.936 6.985
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
7.006 7.006 7.167 7.308 7.352 7.356 7.389 7.744
73 B2u 72 B1g 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.803 7.813 7.815 7.864 7.884 7.891 7.971 8.114
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.126 8.127 8.128 8.138 8.145 8.153 8.196 8.210
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.253 8.273 8.298 8.322 8.329 8.339 8.364 8.371
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
8.371 8.402 8.456 8.945 8.950 8.959 9.080 20.241
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.368 20.517 20.628
80 B2u 80 B3u 80 B1g
-0.064 0.001 0.011 0.019 0.020 0.035 0.055 0.066
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.075 0.075 0.078 0.080 0.085 0.094 0.095 0.096
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
0.100 0.102 0.131 0.161 0.164 0.164 0.179 0.180
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.196 0.196 0.202 0.207 0.230 0.231 0.234 0.239
3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 7 B1g
0.239 0.239 0.249 0.269 0.271 0.273 0.283 0.285
3 B2g 9 B2u 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u
0.302 0.307 0.323 0.328 0.329 0.342 0.360 0.363
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
0.364 0.365 0.377 0.381 0.381 0.382 0.385 0.402
4 Au 9 B1g 12 B2u 5 B3g 13 B3u 5 Au 5 B2g 13 B2u
0.410 0.433 0.435 0.435 0.456 0.460 0.463 0.468
10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag
0.488 0.501 0.514 0.522 0.532 0.551 0.563 0.585
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.600 0.607 0.609 0.610 0.614 0.630 0.638 0.654
6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
0.665 0.676 0.676 0.680 0.695 0.714 0.725 0.728
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u
0.736 0.747 0.751 0.775 0.776 0.779 0.784 0.788
9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
0.790 0.824 0.845 0.855 0.876 0.884 0.895 0.905
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
0.907 0.910 0.914 0.930 0.949 0.955 0.978 0.985
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
0.999 1.029 1.036 1.044 1.052 1.067 1.067 1.086
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
1.087 1.093 1.097 1.120 1.132 1.154 1.166 1.169
11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.177 1.196 1.201 1.212 1.225 1.249 1.254 1.272
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
1.278 1.301 1.311 1.316 1.346 1.363 1.402 1.412
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.425 1.433 1.433 1.488 1.507 1.523 1.527 1.528
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u
1.538 1.554 1.582 1.593 1.616 1.632 1.639 1.685
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
1.686 1.698 1.703 1.707 1.738 1.740 1.751 1.766
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
1.770 1.783 1.792 1.851 1.881 1.896 1.921 1.921
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
1.924 1.949 1.955 1.960 1.969 1.979 1.982 1.984
32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au
1.997 2.005 2.006 2.008 2.015 2.024 2.056 2.069
19 B1u 33 B2u 31 B1g 36 Ag 16 Au 37 Ag 32 B1g 18 B3g
2.086 2.094 2.117 2.124 2.133 2.151 2.161 2.182
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
2.195 2.201 2.211 2.215 2.250 2.267 2.270 2.279
34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g
2.291 2.303 2.306 2.314 2.321 2.322 2.325 2.340
33 B1g 37 B2u 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
2.351 2.352 2.400 2.410 2.426 2.438 2.445 2.459
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
2.472 2.510 2.518 2.546 2.546 2.585 2.600 2.604
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
2.612 2.654 2.656 2.671 2.674 2.694 2.706 2.717
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u
2.718 2.730 2.782 2.792 2.846 2.892 2.913 2.924
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
2.943 2.961 2.963 2.983 2.994 3.024 3.026 3.067
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.078 3.103 3.112 3.150 3.234 3.251 3.316 3.324
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
3.361 3.377 3.386 3.412 3.429 3.455 3.458 3.464
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
3.474 3.503 3.548 3.614 3.618 3.637 3.649 3.695
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
3.699 3.731 3.734 3.779 3.780 3.814 3.814 3.828
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u
3.868 3.876 3.915 3.933 3.959 4.051 4.052 4.057
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g
4.090 4.154 4.160 4.162 4.168 4.194 4.207 4.283
29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u
4.306 4.316 4.381 4.410 4.450 4.450 4.452 4.474
53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u
4.489 4.601 4.689 4.703 4.797 4.825 4.831 4.835
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
4.990 5.040 5.052 5.163 5.192 5.348 5.429 5.432
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.524 5.543 5.596 5.620 5.687 5.741 5.755 5.782
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.872 5.897 5.903 5.928 5.941 5.955 5.989 6.061
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag
6.063 6.077 6.087 6.119 6.148 6.201 6.207 6.213
58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
6.249 6.274 6.289 6.315 6.325 6.326 6.339 6.365
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
6.411 6.415 6.438 6.439 6.473 6.478 6.483 6.514
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.561 6.564 6.583 6.589 6.615 6.630 6.666 6.706
57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u
6.717 6.749 6.761 6.788 6.807 6.818 6.852 6.876
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
6.884 6.929 6.959 6.991 7.000 7.035 7.071 7.138
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
7.182 7.183 7.202 7.264 7.291 7.309 7.323 7.340
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
7.421 7.462 7.490 7.541 7.555 7.576 7.590 7.650
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
7.655 7.688 7.764 7.811 7.819 7.837 7.910 7.978
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
8.011 8.013 8.046 8.168 8.189 8.203 8.262 8.274
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
8.299 8.377 8.394 8.457 8.472 8.485 8.488 8.585
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
8.595 8.675 8.727 8.735 8.803 8.836 8.844 8.953
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
8.960 8.985 8.993 9.164 9.180 9.189 9.195 9.245
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
9.268 9.289 9.346 9.367 9.376 9.446 9.481 9.523
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.566 9.614 9.635 9.754 9.813 9.857 9.863 9.903
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
9.924 10.057 10.255 10.305 10.327 10.363 10.378 10.478
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
10.497 10.665 10.819 10.884 11.056 11.176 11.324 11.361
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.411 12.266 12.411 12.910 13.039 13.792 25.119 25.279
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.385 25.608
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.048898 1.210424
2 C -0.048898 1.210424
3 C -0.048898 1.210424
4 C -0.048898 1.210424
5 H 0.048898 -0.710424
6 H 0.048898 -0.710424
7 H 0.048898 -0.710424
8 H 0.048898 -0.710424
1 C -0.558102 0.511228
2 C -0.558102 0.511228
3 C -0.558102 0.511228
4 C -0.558102 0.511228
5 H 0.558102 -0.011228
6 H 0.558102 -0.011228
7 H 0.558102 -0.011228
8 H 0.558102 -0.011228
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
@ -602,30 +585,30 @@ $end
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 -26.2163 XY 0.0000 YY -27.2843
XZ 0.0000 YZ 0.0000 ZZ -32.1712
XX -21.0338 XY 0.0000 YY -22.8608
XZ -0.0000 YZ -0.0000 ZZ -27.3894
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY -0.0000 XYY -0.0000
YYY -0.0000 XXZ 0.0000 XYZ 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 -600.9897 XXXY 0.0000 XXYY -139.4722
XYYY -0.0000 YYYY -485.5007 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -119.5082 XYZZ -0.0000 YYZZ -98.3995
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -44.2872
XXXX -136.9261 XXXY 0.0000 XXYY -33.7027
XYYY 0.0000 YYYY -118.8734 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.1084 XYZZ 0.0000 YYZZ -30.3466
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.5348
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\ThuJan2817:30:152021ThuJan2817:30:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb2819:55:422021SunFeb2819:55:422021\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\\\@
Total job time: 12681.83s(wall), 12664.59s(cpu)
Thu Jan 28 17:30:15 2021
Total job time: 13993.35s(wall), 13988.00s(cpu)
Sun Feb 28 19:55:42 2021
*************************************************************
* *

2
SF-TDDFT/cam-b3lyp/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

18
SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp
View File

@ -4,14 +4,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

592
SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp
qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/
qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 1 10:23:07 2021
Q-Chem begins on Mon Mar 1 11:25:42 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem17057//
Scratch files written to /mnt/beegfs/tmpdir/qchem24118//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -97,14 +97,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -117,7 +117,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
@ -127,18 +127,18 @@ $end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
@ -149,24 +149,29 @@ $end
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 5.828965
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
A cutoff of 1.0D-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
@ -187,113 +192,420 @@ $end
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -152.4664951920 7.63e-04
2 -153.2630429750 7.81e-04
3 -153.3457365466 5.16e-04
4 -153.4074118416 8.95e-05
5 -153.4099422880 2.99e-05
6 -153.4108519253 2.59e-05
7 -153.4114524168 2.66e-05
8 -153.4066969866 2.22e-05
9 -153.4053293962 2.06e-05
10 -153.4041087979 1.41e-05
11 -153.4006592748 5.88e-05
12 -153.4014302716 4.99e-05
13 -153.4013655578 5.05e-05
14 -153.4017146522 4.77e-05
15 -153.4017436312 4.79e-05
16 -153.4018516696 4.74e-05
17 -153.4015287671 5.08e-05
18 -153.4014290354 5.07e-05
19 -153.4015452554 4.85e-05
20 -153.4014296515 4.97e-05
21 -153.4015441216 4.70e-05
22 -153.4015486811 4.91e-05
23 -153.4022707269 3.83e-05
24 -153.4023384568 3.83e-05
25 -153.4037389501 2.72e-05
26 -153.4022731853 2.85e-05
27 -153.3997374669 5.09e-05
28 -153.3998857016 5.07e-05
29 -153.4003091735 4.97e-05
30 -153.4002834138 4.94e-05
31 -153.3998843985 5.43e-05
32 -153.3996944067 5.62e-05
33 -153.3995893939 5.72e-05
34 -153.3996892292 5.62e-05
35 -153.3992408465 6.05e-05
36 -153.3993911579 5.91e-05
37 -153.3993940987 5.89e-05
38 -153.3998599548 5.37e-05
39 -153.3998137414 5.44e-05
40 -153.3976356338 7.62e-05
41 -153.4058531945 6.59e-05
42 -153.4010309187 4.30e-05
43 -153.4011394040 4.21e-05
44 -153.4012547840 3.98e-05
45 -153.4012574155 3.98e-05
46 -153.4012422436 3.99e-05
47 -153.4011065662 4.07e-05
48 -153.4014599390 3.89e-05
49 -153.4020474150 3.91e-05
50 -153.4021360841 3.88e-05
51 -153.4021219078 3.86e-05
52 -153.4020867932 3.85e-05
53 -153.4020614118 3.87e-05
54 -153.4016655533 3.93e-05
55 -153.4016673067 3.93e-05
56 -153.4022233268 4.00e-05
57 -153.4020477330 3.77e-05
58 -153.4024948719 3.58e-05
59 -153.4021188322 3.88e-05
60 -153.4022930315 3.80e-05
61 -153.4023530092 3.71e-05
62 -153.4023274334 3.75e-05
63 -153.4034484921 3.24e-05
64 -153.4032745420 2.51e-05
65 -153.4030991199 2.52e-05
66 -153.4022841959 2.92e-05
67 -153.4023634565 2.89e-05
68 -153.4023600627 2.88e-05
69 -153.4026306159 2.68e-05
70 -153.4024282360 2.59e-05
71 -153.4026339053 2.53e-05
72 -153.4014732159 3.33e-05
73 -153.4032177386 4.03e-05
74 -153.4027865030 3.74e-05
75 -153.4031424987 4.15e-05
76 -153.4028040513 4.05e-05
77 -153.4026099376 4.03e-05
78 -153.4039329065 4.54e-05
79 -153.4039414897 5.11e-05
80 -153.4038875846 5.12e-05
81 -153.4038633815 5.11e-05
82 -153.4035701306 4.66e-05
83 -153.4036181348 4.81e-05
84 -153.4038693193 5.16e-05
85 -153.4039013693 5.29e-05
86 -153.4037709425 4.96e-05
87 -153.4031015982 4.63e-05
88 -153.4029416579 2.69e-05
89 -153.4038610351 2.96e-05
90 -153.4027637810 3.05e-05
91 -153.4027707344 1.85e-05
92 -153.4025493385 1.52e-05
93 -153.4012500218 2.07e-05
94 -153.4064957349 8.33e-05
95 -153.4068556220 9.41e-05
96 -153.4062725935 8.67e-05
97 -153.4062031878 8.55e-05
98 -153.4056959576 7.76e-05
99 -153.4053919492 7.25e-05
100 -153.4059272578 8.15e-05
gen_scfman_exception: SCF failed to converge
1 -155.7374035506 6.75e-03
2 -154.5737501047 6.15e-04
3 -154.5901721275 4.76e-04
4 -154.6183807346 5.89e-05
5 -154.6188477433 8.48e-06
6 -154.6188602812 2.56e-06
7 -154.6188617397 6.17e-07
8 -154.6188618435 1.41e-07
9 -154.6188618475 3.10e-08
10 -154.6188618477 3.12e-09
11 -154.6188618479 4.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1397.46s wall 1398.00s
<S^2> = 2.005281918
SCF energy in the final basis set = -154.6188618479
Total energy in the final basis set = -154.6188618479
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.002742 0.000606
2 0 8 0.000625 0.000139
3 0 8 0.001221 0.001036
4 1 7 0.000186 0.000119
5 4 4 0.000584 0.000413
6 5 3 0.000152 0.000080
7 6 2 0.000042 0.000022
8 6 2 0.000011 0.000004
9 8 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
Error in gen_scfman
Please submit a crash report at q-chem.com/reporter
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.8706
Total energy for state 1: -154.68760574 au
<S**2> : 0.0290
S( 1) --> S( 2) amplitude = -0.1692 alpha
S( 2) --> S( 1) amplitude = 0.9690 alpha
Excited state 2: excitation energy (eV) = -0.4124
Total energy for state 2: -154.63401851 au
<S**2> : 2.0138
S( 1) --> S( 1) amplitude = 0.6970 alpha
S( 2) --> S( 2) amplitude = -0.6829 alpha
S( 2) --> V( 11) amplitude = 0.1600 alpha
Excited state 3: excitation energy (eV) = 0.9000
Total energy for state 3: -154.58578714 au
<S**2> : 0.0173
S( 1) --> S( 1) amplitude = 0.7010 alpha
S( 2) --> S( 2) amplitude = 0.6965 alpha
Excited state 4: excitation energy (eV) = 2.4815
Total energy for state 4: -154.52766800 au
<S**2> : 0.0397
S( 1) --> S( 2) amplitude = -0.9457 alpha
S( 1) --> V( 11) amplitude = 0.1997 alpha
S( 2) --> S( 1) amplitude = -0.1984 alpha
Excited state 5: excitation energy (eV) = 3.1837
Total energy for state 5: -154.50186405 au
<S**2> : 1.0074
S( 2) --> V( 1) amplitude = 0.9473 alpha
S( 2) --> V( 7) amplitude = -0.1969 alpha
S( 2) --> V( 12) amplitude = 0.2010 alpha
Excited state 6: excitation energy (eV) = 3.4088
Total energy for state 6: -154.49359003 au
<S**2> : 1.0158
D( 13) --> S( 1) amplitude = -0.8201
S( 2) --> V( 2) amplitude = 0.4647 alpha
S( 2) --> V( 8) amplitude = -0.2168 alpha
S( 2) --> V( 20) amplitude = -0.1736 alpha
Excited state 7: excitation energy (eV) = 3.5602
Total energy for state 7: -154.48802612 au
<S**2> : 1.0096
D( 13) --> S( 1) amplitude = 0.5336
S( 2) --> V( 2) amplitude = 0.7740 alpha
S( 2) --> V( 8) amplitude = -0.2730 alpha
Excited state 8: excitation energy (eV) = 3.6974
Total energy for state 8: -154.48298347 au
<S**2> : 1.0085
S( 2) --> V( 3) amplitude = 0.9302 alpha
S( 2) --> V( 9) amplitude = -0.3312 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5453.88s
System time 0.00s
Wall time 5456.10s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.562 -10.562 -10.561 -10.561 -0.992 -0.782 -0.705 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.599 -0.469 -0.468 -0.462 -0.385 -0.277 -0.193
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.003 0.005 0.006 0.024 0.042 0.046 0.055 0.057
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 7 Ag
0.057 0.063 0.064 0.068 0.083 0.083 0.088 0.089
2 B3g 5 B3u 1 Au 5 B2u 6 B3u 6 B2u 4 B1g 8 Ag
0.099 0.112 0.140 0.150 0.163 0.169 0.179 0.182
2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
0.190 0.192 0.206 0.217 0.218 0.225 0.226 0.232
10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 3 B2g 9 B2u 3 B3g
0.236 0.252 0.255 0.256 0.257 0.262 0.276 0.292
4 B1u 4 B2g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 5 B1u
0.298 0.298 0.300 0.317 0.335 0.335 0.338 0.340
10 B2u 11 B3u 13 Ag 14 Ag 12 B3u 9 B1g 4 Au 11 B2u
0.342 0.357 0.357 0.368 0.373 0.375 0.381 0.399
12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 6 B1u
0.410 0.415 0.418 0.427 0.436 0.447 0.459 0.475
14 B3u 11 B1g 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.491 0.500 0.511 0.516 0.541 0.555 0.567 0.573
15 B2u 6 B2g 17 Ag 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.583 0.584 0.596 0.601 0.614 0.631 0.643 0.655
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
0.656 0.660 0.682 0.689 0.693 0.703 0.709 0.728
17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 21 Ag
0.729 0.757 0.759 0.759 0.762 0.768 0.773 0.807
18 B2u 17 B1g 19 B3u 19 B2u 22 Ag 10 B1u 7 Au 8 Au
0.824 0.833 0.846 0.854 0.873 0.887 0.894 0.894
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 11 B1u
0.896 0.907 0.921 0.943 0.965 0.970 0.978 1.000
10 B2g 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
1.017 1.017 1.022 1.032 1.036 1.061 1.064 1.064
21 B1g 9 Au 25 Ag 23 B3u 23 B2u 24 B3u 10 Au 11 B2g
1.076 1.087 1.100 1.112 1.130 1.132 1.164 1.174
11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 25 B3u
1.179 1.183 1.199 1.215 1.232 1.241 1.249 1.286
12 B2g 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 24 B1g
1.287 1.301 1.330 1.347 1.373 1.388 1.388 1.392
13 B3g 13 B2g 26 B3u 12 Au 26 B2u 27 B3u 14 B2g 14 B3g
1.397 1.457 1.477 1.489 1.499 1.502 1.512 1.523
27 B2u 25 B1g 29 Ag 15 B1u 28 B3u 13 Au 28 B2u 30 Ag
1.545 1.565 1.582 1.591 1.612 1.643 1.649 1.662
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
1.672 1.675 1.700 1.702 1.713 1.738 1.742 1.756
30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u
1.761 1.803 1.839 1.863 1.881 1.886 1.888 1.905
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 32 B3u 16 B3g 18 B1u
1.913 1.919 1.928 1.938 1.940 1.946 1.951 1.954
17 B3g 33 B3u 17 B2g 35 Ag 15 Au 30 B1g 19 B1u 33 B2u
1.956 1.971 1.979 1.981 2.025 2.028 2.032 2.042
36 Ag 16 Au 37 Ag 31 B1g 20 B1u 32 B1g 18 B3g 38 Ag
2.066 2.075 2.099 2.104 2.111 2.135 2.140 2.143
18 B2g 19 B3g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u
2.160 2.169 2.215 2.217 2.218 2.234 2.239 2.249
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 40 Ag 33 B1g
2.251 2.253 2.258 2.273 2.276 2.278 2.282 2.299
20 B3g 21 B2g 37 B2u 37 B3u 18 Au 21 B3g 23 B1u 38 B3u
2.348 2.352 2.373 2.385 2.393 2.405 2.419 2.447
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 22 B3g 19 Au 35 B1g
2.464 2.473 2.501 2.520 2.546 2.549 2.553 2.588
39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.605 2.610 2.621 2.637 2.643 2.648 2.655 2.662
23 B3g 42 Ag 41 B3u 43 Ag 37 B1g 25 B1u 41 B2u 22 Au
2.728 2.736 2.786 2.814 2.841 2.872 2.888 2.896
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
2.899 2.919 2.923 2.930 2.942 2.980 2.995 3.019
43 B2u 40 B1g 43 B3u 47 Ag 26 B1u 24 B2g 24 B3g 44 B3u
3.037 3.057 3.146 3.161 3.212 3.239 3.269 3.276
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.291 3.324 3.348 3.350 3.358 3.366 3.369 3.412
45 B2u 46 B3u 49 Ag 26 B2g 24 Au 46 B2u 26 B3g 47 B3u
3.449 3.507 3.516 3.537 3.546 3.601 3.604 3.623
43 B1g 27 B2g 47 B2u 27 B3g 25 Au 44 B1g 48 B2u 28 B1u
3.630 3.666 3.678 3.711 3.722 3.725 3.747 3.762
29 B1u 48 B3u 50 Ag 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u
3.789 3.830 3.860 3.928 3.940 3.952 3.963 4.019
26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au
4.044 4.055 4.069 4.084 4.093 4.161 4.178 4.191
29 B3g 52 Ag 48 B1g 51 B2u 51 B3u 30 B1u 53 Ag 28 Au
4.271 4.299 4.316 4.319 4.337 4.363 4.377 4.510
30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u
4.577 4.600 4.670 4.681 4.687 4.689 4.866 4.909
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 52 B1g
4.916 5.017 5.044 5.211 5.226 5.241 5.309 5.333
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.397 5.414 5.482 5.532 5.556 5.569 5.661 5.665
33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 59 Ag
5.696 5.703 5.746 5.756 5.808 5.852 5.857 5.878
56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
5.939 5.958 5.990 5.993 5.998 6.002 6.029 6.079
36 B1u 33 B3g 34 B2g 61 Ag 32 Au 57 B2u 58 B2u 55 B1g
6.084 6.106 6.108 6.122 6.158 6.189 6.196 6.224
34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 56 B1g 59 B2u 38 B1u
6.234 6.244 6.262 6.273 6.282 6.313 6.327 6.349
60 B2u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag 36 B3g 34 Au
6.353 6.359 6.394 6.395 6.479 6.480 6.481 6.524
57 B1g 39 B1u 61 B3u 37 B2g 61 B2u 64 Ag 37 B3g 62 B3u
6.547 6.556 6.583 6.610 6.626 6.666 6.678 6.698
58 B1g 65 Ag 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
6.713 6.748 6.759 6.788 6.849 6.890 6.944 6.956
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g
7.014 7.022 7.022 7.068 7.072 7.099 7.149 7.208
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.274 7.293 7.316 7.346 7.379 7.419 7.423 7.477
66 B3u 65 B2u 38 Au 62 B1g 68 Ag 66 B2u 63 B1g 39 Au
7.499 7.526 7.620 7.622 7.695 7.700 7.766 7.771
67 B2u 41 B2g 67 B3u 69 Ag 42 B1u 68 B2u 40 Au 64 B1g
7.813 7.876 7.932 7.940 8.014 8.019 8.057 8.108
68 B3u 41 B3g 65 B1g 70 Ag 43 B1u 69 B3u 71 Ag 42 B3g
8.131 8.188 8.190 8.191 8.210 8.286 8.354 8.448
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
8.466 8.474 8.519 8.527 8.589 8.651 8.663 8.698
70 B3u 70 B2u 43 B3g 68 B1g 71 B3u 44 B1u 71 B2u 69 B1g
8.726 8.853 8.896 8.902 8.929 8.931 8.964 8.991
73 Ag 44 B2g 74 Ag 72 B3u 43 Au 72 B2u 44 B3g 70 B1g
9.043 9.045 9.080 9.106 9.182 9.227 9.305 9.307
73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g 71 B1g 74 B3u
9.390 9.479 9.515 9.526 9.580 9.616 9.645 9.764
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g 74 B2u 75 B3u
9.907 9.970 10.012 10.109 10.119 10.194 10.225 10.326
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 74 B1g 77 Ag 78 Ag
10.514 10.640 10.774 10.780 11.013 11.013 11.089 11.859
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.184 12.710 12.818 13.603 25.030 25.188 25.293 25.514
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.559 -10.559 -10.558 -10.558 -0.969 -0.755 -0.681 -0.590
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.585 -0.459 -0.449 -0.382 -0.372
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.078 -0.015 0.004 0.013 0.017 0.033 0.040 0.055
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.059 0.068 0.070 0.073 0.088 0.089 0.090 0.092
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 1 Au
0.094 0.096 0.126 0.139 0.153 0.154 0.156 0.169
6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
0.176 0.188 0.190 0.191 0.204 0.206 0.218 0.219
3 B1u 8 B2u 4 B1u 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g
0.225 0.227 0.233 0.239 0.241 0.258 0.269 0.271
3 B3g 9 B3u 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
0.282 0.283 0.296 0.297 0.300 0.309 0.329 0.332
5 B1u 3 Au 11 B3u 10 B2u 13 Ag 14 Ag 11 B2u 12 B3u
0.332 0.339 0.340 0.347 0.348 0.356 0.356 0.384
4 Au 5 B3g 5 B2g 5 Au 9 B1g 13 B3u 12 B2u 13 B2u
0.395 0.396 0.401 0.404 0.430 0.431 0.435 0.435
10 B1g 11 B1g 6 B1u 14 B3u 15 Ag 12 B1g 13 B1g 14 B2u
0.456 0.470 0.484 0.487 0.494 0.514 0.547 0.548
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.571 0.575 0.576 0.581 0.591 0.597 0.616 0.630
8 B1u 6 Au 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag
0.641 0.645 0.647 0.649 0.654 0.677 0.685 0.685
16 B2u 8 B2g 17 B3u 17 B2u 8 B3g 20 Ag 18 B3u 16 B1g
0.704 0.706 0.713 0.732 0.738 0.743 0.745 0.755
9 B1u 18 B2u 21 Ag 10 B1u 7 Au 19 B2u 19 B3u 22 Ag
0.760 0.791 0.811 0.820 0.831 0.841 0.849 0.851
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
0.853 0.855 0.866 0.887 0.893 0.915 0.932 0.933
21 B2u 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
0.952 0.960 0.998 1.012 1.018 1.021 1.027 1.028
22 B2u 9 Au 24 Ag 25 Ag 23 B2u 21 B1g 10 Au 23 B3u
1.036 1.036 1.053 1.074 1.079 1.103 1.110 1.113
11 B2g 11 B3g 24 B3u 12 B1u 24 B2u 11 Au 13 B1u 26 Ag
1.120 1.130 1.135 1.150 1.178 1.189 1.199 1.201
22 B1g 12 B2g 25 B3u 25 B2u 14 B1u 12 B3g 27 Ag 23 B1g
1.224 1.232 1.252 1.263 1.273 1.317 1.347 1.357
28 Ag 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u
1.372 1.374 1.376 1.416 1.452 1.452 1.462 1.475
14 B3g 27 B2u 14 B2g 25 B1g 13 Au 29 Ag 28 B3u 28 B2u
1.487 1.508 1.525 1.533 1.580 1.582 1.589 1.611
15 B1u 30 Ag 14 Au 29 B3u 31 Ag 29 B2u 26 B1g 27 B1g
1.631 1.637 1.651 1.652 1.685 1.688 1.703 1.705
30 B3u 30 B2u 28 B1g 16 B1u 17 B1u 32 Ag 29 B1g 31 B2u
1.721 1.738 1.745 1.792 1.824 1.860 1.861 1.875
15 B2g 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
1.887 1.893 1.901 1.904 1.910 1.920 1.930 1.932
32 B3u 18 B1u 17 B3g 17 B2g 30 B1g 33 B3u 15 Au 35 Ag
1.934 1.944 1.947 1.954 1.961 1.963 2.005 2.007
19 B1u 36 Ag 31 B1g 33 B2u 37 Ag 16 Au 18 B3g 32 B1g
2.018 2.035 2.043 2.060 2.062 2.081 2.097 2.114
20 B1u 38 Ag 18 B2g 17 Au 19 B3g 34 B3u 39 Ag 34 B2u
2.133 2.145 2.156 2.162 2.182 2.189 2.214 2.217
35 B3u 19 B2g 35 B2u 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g
2.222 2.231 2.236 2.246 2.247 2.260 2.262 2.272
40 Ag 33 B1g 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
2.283 2.294 2.309 2.350 2.354 2.375 2.382 2.383
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 22 B3g 41 Ag 19 Au
2.389 2.435 2.451 2.463 2.464 2.497 2.520 2.520
39 B2u 35 B1g 39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u
2.541 2.564 2.570 2.597 2.606 2.616 2.625 2.625
36 B1g 21 Au 23 B3g 42 Ag 37 B1g 41 B3u 22 Au 43 Ag
2.645 2.647 2.700 2.711 2.774 2.814 2.825 2.851
25 B1u 41 B2u 38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u
2.864 2.873 2.881 2.911 2.912 2.923 2.940 2.970
23 Au 43 B2u 46 Ag 43 B3u 40 B1g 47 Ag 26 B1u 24 B2g
2.995 3.011 3.017 3.057 3.154 3.161 3.222 3.249
24 B3g 44 B3u 41 B1g 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.269 3.274 3.288 3.340 3.344 3.348 3.369 3.376
42 B1g 25 B3g 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 46 B2u
3.378 3.421 3.441 3.521 3.521 3.536 3.537 3.595
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g
3.607 3.624 3.637 3.679 3.684 3.707 3.718 3.736
48 B2u 28 B1u 29 B1u 48 B3u 50 Ag 49 B3u 49 B2u 51 Ag
3.738 3.761 3.825 3.849 3.862 3.926 3.938 3.950
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 28 B3g 47 B1g
3.957 4.034 4.042 4.068 4.087 4.102 4.112 4.164
29 B2g 29 B3g 27 Au 48 B1g 52 Ag 51 B2u 51 B3u 30 B1u
4.180 4.198 4.286 4.311 4.324 4.349 4.363 4.379
28 Au 53 Ag 30 B3g 29 Au 54 Ag 30 B2g 49 B1g 52 B2u
4.383 4.533 4.598 4.625 4.677 4.709 4.733 4.743
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
4.866 4.928 4.937 5.031 5.053 5.228 5.298 5.303
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.389 5.404 5.437 5.466 5.563 5.618 5.620 5.651
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.727 5.737 5.762 5.768 5.816 5.833 5.869 5.913
32 B3g 59 Ag 56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u
5.915 5.934 6.008 6.015 6.054 6.070 6.077 6.079
60 Ag 33 B2g 36 B1u 33 B3g 57 B2u 34 B2g 32 Au 61 Ag
6.102 6.150 6.152 6.188 6.199 6.201 6.213 6.226
58 B2u 34 B3g 55 B1g 62 Ag 59 B3u 37 B1u 35 B2g 56 B1g
6.242 6.258 6.284 6.320 6.323 6.333 6.342 6.357
59 B2u 38 B1u 33 Au 60 B3u 36 B2g 60 B2u 35 B3g 34 Au
6.367 6.371 6.441 6.446 6.451 6.459 6.521 6.536
63 Ag 36 B3g 57 B1g 61 B3u 37 B2g 39 B1u 37 B3g 64 Ag
6.544 6.592 6.594 6.598 6.634 6.676 6.680 6.723
61 B2u 65 Ag 62 B3u 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
6.740 6.792 6.792 6.832 6.840 6.851 6.923 6.984
63 B2u 59 B1g 64 B3u 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.018 7.031 7.073 7.112 7.133 7.162 7.173 7.187
36 Au 61 B1g 67 Ag 64 B2u 41 B1u 65 B3u 40 B2g 39 B3g
7.226 7.310 7.324 7.353 7.405 7.409 7.435 7.487
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.508 7.540 7.589 7.642 7.652 7.658 7.729 7.770
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
7.809 7.835 7.867 7.955 7.962 7.995 8.033 8.065
64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u
8.071 8.133 8.144 8.225 8.229 8.249 8.274 8.393
71 Ag 42 B3g 42 B2g 41 Au 69 B2u 66 B1g 43 B2g 42 Au
8.408 8.488 8.492 8.514 8.593 8.618 8.628 8.668
67 B1g 70 B3u 72 Ag 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
8.676 8.719 8.749 8.866 8.932 8.949 8.958 8.962
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au
9.000 9.014 9.094 9.126 9.129 9.211 9.254 9.292
70 B1g 44 B3g 73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g
9.368 9.369 9.433 9.530 9.579 9.608 9.630 9.694
71 B1g 74 B3u 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g
9.702 9.804 10.004 10.061 10.067 10.144 10.150 10.222
74 B2u 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 74 B1g
10.254 10.350 10.587 10.694 10.812 10.908 11.057 11.091
77 Ag 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 78 B3u 76 B1g
11.135 11.913 12.297 12.813 12.926 13.684 25.060 25.225
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.330 25.543
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.949916 0.183955
2 C -0.949916 0.183955
3 C -0.949916 0.183955
4 C -0.949916 0.183955
5 H 0.949916 0.316045
6 H 0.949916 0.316045
7 H 0.949916 0.316045
8 H 0.949916 0.316045
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.9008 XY 0.0000 YY -22.7880
XZ -0.0000 YZ -0.0000 ZZ -27.4693
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 -135.6319 XXXY 0.0000 XXYY -32.9389
XYYY 0.0000 YYYY -117.8796 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -32.8878 XYZZ 0.0000 YYZZ -30.1874
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2943
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar113:19:592021MonMar113:19:592021\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\\\@
Total job time: 6857.04s(wall), 6854.09s(cpu)
Mon Mar 1 13:19:59 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

2
SF-TDDFT/m06-2x/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

18
SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp
View File

@ -4,14 +4,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 10
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

600
SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.log Normal file
View File

@ -0,0 +1,600 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_pbe0_avqz.inp
qchem AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/
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 Mon Mar 1 13:20:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem25288//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-PBE0
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3723397187 6.60e-03
2 -154.4466107408 6.89e-04
3 -154.4362152866 7.44e-04
4 -154.5100410256 4.66e-05
5 -154.5102991364 1.09e-05
6 -154.5103145934 1.85e-06
7 -154.5103155344 5.43e-07
8 -154.5103156158 1.57e-07
9 -154.5103156217 2.38e-08
10 -154.5103156211 2.41e-09
11 -154.5103156204 3.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1057.26s wall 1058.00s
<S^2> = 2.006173209
SCF energy in the final basis set = -154.5103156204
Total energy in the final basis set = -154.5103156204
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.001443 0.000276
2 0 8 0.000136 0.000035
3 3 5 0.000020 0.000010
4 7 1 0.000016 0.000012
5 6 2 0.000102 0.000094
6 7 1 0.000017 0.000013
7 7 1 0.000004 0.000001
8 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5940
Total energy for state 1: -154.53214416 au
<S**2> : 0.0127
S( 2) --> S( 1) amplitude = 0.9942 alpha
Excited state 2: excitation energy (eV) = 1.0878
Total energy for state 2: -154.47033869 au
<S**2> : 2.0015
S( 1) --> S( 1) amplitude = 0.6599 alpha
S( 2) --> S( 2) amplitude = 0.7453 alpha
Excited state 3: excitation energy (eV) = 1.7022
Total energy for state 3: -154.44775956 au
<S**2> : 0.0209
S( 1) --> S( 1) amplitude = 0.7486 alpha
S( 2) --> S( 2) amplitude = -0.6604 alpha
Excited state 4: excitation energy (eV) = 3.4876
Total energy for state 4: -154.38214915 au
<S**2> : 0.0192
S( 1) --> S( 2) amplitude = 0.9895 alpha
Excited state 5: excitation energy (eV) = 3.7018
Total energy for state 5: -154.37427535 au
<S**2> : 1.0066
S( 2) --> V( 1) amplitude = 0.9905 alpha
Excited state 6: excitation energy (eV) = 3.9483
Total energy for state 6: -154.36521654 au
<S**2> : 1.0066
S( 2) --> V( 2) amplitude = 0.9630 alpha
S( 2) --> V( 7) amplitude = 0.2282 alpha
Excited state 7: excitation energy (eV) = 4.0847
Total energy for state 7: -154.36020478 au
<S**2> : 1.0067
S( 2) --> V( 3) amplitude = 0.9826 alpha
S( 2) --> V( 9) amplitude = 0.1749 alpha
Excited state 8: excitation energy (eV) = 4.1592
Total energy for state 8: -154.35746898 au
<S**2> : 1.0108
D( 13) --> S( 1) amplitude = -0.9906
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4059.82s
System time 0.00s
Wall time 4065.29s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.249 -10.248 -10.248 -10.248 -0.914 -0.713 -0.640 -0.542
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.001 0.011 0.013 0.031 0.037 0.038 0.056 0.058
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
0.061 0.066 0.067 0.068 0.082 0.084 0.091 0.094
5 B3u 2 B2g 2 B3g 5 B2u 8 Ag 4 B1g 6 B3u 6 B2u
0.103 0.124 0.128 0.150 0.152 0.163 0.173 0.175
2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
0.183 0.185 0.207 0.209 0.212 0.214 0.220 0.220
6 B1g 10 Ag 4 B1u 9 B3u 11 Ag 3 B2g 9 B2u 3 B3g
0.226 0.244 0.251 0.252 0.256 0.263 0.264 0.277
7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 3 Au 12 Ag 5 B1u
0.298 0.311 0.314 0.327 0.328 0.338 0.339 0.347
13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u 12 B3u 12 B2u
0.349 0.360 0.362 0.363 0.366 0.373 0.375 0.398
4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u
0.412 0.412 0.437 0.439 0.444 0.446 0.463 0.476
14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u
0.489 0.492 0.498 0.511 0.536 0.537 0.555 0.557
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 8 B1u 6 Au
0.570 0.574 0.576 0.602 0.607 0.615 0.633 0.646
7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 8 B2g
0.646 0.648 0.665 0.683 0.688 0.692 0.695 0.720
17 B3u 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u
0.720 0.745 0.748 0.749 0.754 0.758 0.759 0.794
21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 22 Ag 7 Au 8 Au
0.814 0.821 0.833 0.839 0.868 0.870 0.872 0.876
20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 21 B3u 10 B3g 10 B2g
0.881 0.888 0.904 0.930 0.953 0.953 0.968 0.992
21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
1.000 1.009 1.019 1.031 1.033 1.033 1.035 1.047
9 Au 25 Ag 21 B1g 23 B2u 11 B2g 23 B3u 11 B3g 10 Au
1.059 1.080 1.083 1.109 1.120 1.134 1.138 1.153
24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
1.158 1.167 1.172 1.208 1.209 1.234 1.240 1.251
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
1.264 1.275 1.310 1.321 1.357 1.372 1.385 1.386
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u
1.387 1.438 1.460 1.469 1.473 1.491 1.502 1.516
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
1.541 1.547 1.566 1.590 1.604 1.636 1.647 1.652
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g
1.660 1.670 1.683 1.688 1.713 1.715 1.727 1.740
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
1.745 1.793 1.828 1.862 1.877 1.878 1.888 1.898
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
1.903 1.916 1.926 1.929 1.936 1.938 1.944 1.950
17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag
1.961 1.967 1.968 1.969 2.013 2.015 2.017 2.047
33 B2u 31 B1g 16 Au 37 Ag 20 B1u 32 B1g 18 B3g 38 Ag
2.059 2.060 2.093 2.098 2.100 2.131 2.137 2.137
18 B2g 19 B3g 17 Au 34 B3u 39 Ag 35 B3u 19 B2g 34 B2u
2.147 2.164 2.202 2.207 2.211 2.223 2.246 2.246
21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u 21 B2g 40 Ag
2.246 2.251 2.256 2.273 2.274 2.274 2.281 2.299
33 B1g 20 B3g 37 B2u 23 B1u 21 B3g 37 B3u 18 Au 38 B3u
2.345 2.354 2.376 2.377 2.387 2.402 2.407 2.447
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
2.464 2.482 2.492 2.523 2.537 2.549 2.564 2.585
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
2.594 2.612 2.615 2.646 2.646 2.653 2.662 2.666
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
2.729 2.735 2.795 2.838 2.850 2.873 2.895 2.900
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
2.908 2.931 2.945 2.956 2.972 3.006 3.016 3.041
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.065 3.086 3.166 3.194 3.241 3.264 3.293 3.304
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.323 3.358 3.372 3.378 3.399 3.401 3.402 3.439
45 B2u 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 24 Au 47 B3u
3.487 3.536 3.545 3.572 3.573 3.638 3.643 3.666
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.667 3.724 3.725 3.759 3.762 3.766 3.805 3.812
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
3.832 3.880 3.900 3.984 3.986 3.987 4.020 4.077
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
4.097 4.105 4.110 4.142 4.153 4.214 4.250 4.252
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
4.311 4.350 4.376 4.381 4.395 4.420 4.435 4.545
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
4.632 4.648 4.728 4.762 4.766 4.768 4.938 4.981
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
4.991 5.101 5.136 5.289 5.345 5.356 5.438 5.469
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.520 5.550 5.603 5.663 5.674 5.694 5.805 5.815
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.831 5.846 5.860 5.875 5.924 5.982 5.998 6.007
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u
6.010 6.032 6.057 6.119 6.133 6.138 6.166 6.197
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
6.210 6.239 6.247 6.252 6.270 6.292 6.332 6.344
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
6.368 6.373 6.404 6.407 6.415 6.450 6.490 6.491
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
6.510 6.525 6.553 6.561 6.603 6.629 6.647 6.676
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.700 6.726 6.738 6.761 6.772 6.805 6.821 6.862
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.884 6.913 6.926 6.962 7.002 7.063 7.104 7.121
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.133 7.190 7.213 7.236 7.250 7.287 7.343 7.388
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.440 7.478 7.501 7.514 7.521 7.582 7.602 7.639
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.691 7.733 7.765 7.781 7.863 7.906 7.954 7.960
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
7.973 8.095 8.138 8.141 8.213 8.215 8.248 8.318
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
8.335 8.405 8.411 8.412 8.434 8.511 8.545 8.625
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.674 8.685 8.743 8.766 8.792 8.896 8.906 8.932
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
8.941 9.106 9.132 9.139 9.145 9.184 9.215 9.226
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
9.291 9.313 9.324 9.377 9.427 9.469 9.517 9.565
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.599 9.706 9.757 9.789 9.815 9.855 9.875 10.008
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.187 10.257 10.259 10.332 10.344 10.430 10.447 10.611
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.769 10.857 11.005 11.107 11.279 11.308 11.361 12.213
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.383 12.883 13.010 13.763 25.137 25.298 25.404 25.626
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.241 -10.241 -10.240 -10.240 -0.889 -0.684 -0.615 -0.533
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.523 -0.409 -0.403 -0.334 -0.329
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.103 -0.035 0.006 0.015 0.017 0.034 0.050 0.061
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.066 0.066 0.072 0.076 0.081 0.086 0.087 0.087
5 B3u 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
0.094 0.097 0.130 0.134 0.135 0.158 0.160 0.173
6 B3u 6 B2u 5 B1g 2 Au 7 B3u 8 B3u 9 Ag 7 B2u
0.181 0.184 0.188 0.191 0.213 0.217 0.221 0.223
8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 11 Ag 4 B1u 9 B2u
0.226 0.235 0.236 0.249 0.261 0.261 0.264 0.270
3 B2g 7 B1g 3 B3g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
0.285 0.291 0.302 0.317 0.318 0.334 0.338 0.349
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u
0.350 0.354 0.360 0.369 0.371 0.374 0.375 0.381
11 B2u 12 B2u 4 Au 13 B3u 5 B3g 5 B2g 5 Au 10 B1g
0.387 0.412 0.419 0.422 0.444 0.446 0.452 0.454
13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g
0.467 0.484 0.497 0.501 0.516 0.534 0.541 0.557
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.574 0.578 0.582 0.585 0.588 0.610 0.614 0.624
8 B1u 6 Au 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
0.641 0.652 0.652 0.658 0.675 0.691 0.700 0.704
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u
0.708 0.725 0.732 0.753 0.753 0.757 0.759 0.765
18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g
0.770 0.802 0.821 0.828 0.847 0.854 0.876 0.882
7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
0.883 0.886 0.887 0.898 0.916 0.938 0.960 0.960
11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g
0.974 0.997 1.012 1.015 1.024 1.038 1.038 1.059
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g
1.060 1.065 1.068 1.089 1.099 1.113 1.130 1.140
10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.154 1.167 1.172 1.181 1.193 1.217 1.221 1.245
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag
1.249 1.268 1.283 1.284 1.321 1.329 1.370 1.381
23 B1g 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u
1.392 1.397 1.398 1.457 1.469 1.487 1.493 1.497
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u
1.507 1.522 1.547 1.560 1.572 1.598 1.608 1.647
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u
1.656 1.660 1.667 1.676 1.696 1.697 1.718 1.729
27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g
1.736 1.749 1.753 1.805 1.842 1.863 1.886 1.889
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
1.890 1.908 1.919 1.924 1.930 1.943 1.944 1.946
32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g
1.955 1.963 1.966 1.973 1.979 1.982 2.021 2.030
19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
2.037 2.050 2.077 2.085 2.105 2.108 2.118 2.141
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
2.156 2.163 2.163 2.176 2.216 2.219 2.232 2.236
34 B2u 21 B1u 19 B2g 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
2.256 2.263 2.266 2.266 2.275 2.286 2.289 2.297
33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
2.307 2.315 2.360 2.362 2.389 2.392 2.402 2.420
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
2.428 2.470 2.474 2.497 2.509 2.540 2.554 2.566
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
2.574 2.609 2.610 2.623 2.628 2.653 2.661 2.668
36 B1g 23 B3g 21 Au 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u
2.669 2.687 2.741 2.748 2.802 2.844 2.869 2.883
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
2.902 2.917 2.917 2.939 2.953 2.974 2.979 3.019
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.028 3.055 3.073 3.103 3.181 3.203 3.264 3.273
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
3.310 3.329 3.335 3.364 3.380 3.406 3.409 3.417
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
3.419 3.451 3.501 3.561 3.568 3.589 3.600 3.648
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
3.651 3.678 3.680 3.731 3.733 3.764 3.769 3.781
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
3.824 3.827 3.864 3.889 3.910 4.001 4.002 4.007
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g
4.041 4.102 4.113 4.117 4.123 4.147 4.158 4.231
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
4.259 4.269 4.329 4.358 4.398 4.401 4.401 4.423
53 Ag 28 Au 30 B3g 54 Ag 30 B2g 49 B1g 29 Au 52 B2u
4.439 4.551 4.637 4.655 4.745 4.777 4.785 4.788
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
4.944 4.992 4.999 5.111 5.140 5.296 5.371 5.374
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.468 5.486 5.538 5.565 5.634 5.685 5.702 5.727
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
5.819 5.842 5.851 5.873 5.885 5.905 5.935 6.005
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.008 6.032 6.037 6.075 6.107 6.147 6.158 6.161
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
6.192 6.225 6.232 6.264 6.274 6.276 6.303 6.309
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
6.355 6.364 6.382 6.393 6.423 6.427 6.432 6.465
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.507 6.511 6.531 6.538 6.564 6.574 6.622 6.652
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u
6.659 6.695 6.710 6.733 6.755 6.769 6.794 6.826
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
6.833 6.878 6.908 6.939 6.945 6.985 7.021 7.088
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
7.132 7.139 7.152 7.220 7.237 7.264 7.277 7.291
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
7.365 7.419 7.444 7.488 7.510 7.524 7.539 7.605
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
7.612 7.642 7.717 7.761 7.770 7.787 7.865 7.921
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
7.960 7.961 7.995 8.110 8.139 8.150 8.216 8.220
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
8.247 8.324 8.340 8.407 8.421 8.430 8.438 8.534
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
8.549 8.630 8.678 8.686 8.752 8.787 8.793 8.896
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
8.906 8.933 8.942 9.107 9.136 9.142 9.146 9.192
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
9.216 9.232 9.295 9.317 9.326 9.391 9.431 9.472
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.523 9.569 9.599 9.711 9.762 9.801 9.814 9.858
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
9.879 10.006 10.199 10.258 10.271 10.333 10.345 10.433
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
10.446 10.610 10.771 10.858 11.009 11.121 11.281 11.309
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.362 12.213 12.383 12.883 13.010 13.763 25.148 25.308
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
25.414 25.638
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.704380 0.492411
2 C -0.704380 0.492411
3 C -0.704380 0.492411
4 C -0.704380 0.492411
5 H 0.704380 0.007589
6 H 0.704380 0.007589
7 H 0.704380 0.007589
8 H 0.704380 0.007589
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.7696 XY 0.0000 YY -22.6124
XZ -0.0000 YZ -0.0000 ZZ -27.2028
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 -134.7183 XXXY -0.0000 XXYY -32.7242
XYYY -0.0000 YYYY -116.9317 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -32.6162 XYZZ -0.0000 YYZZ -29.8638
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.5447
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar114:45:292021MonMar114:45:292021\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\\\@
Total job time: 5126.52s(wall), 5119.85s(cpu)
Mon Mar 1 14:45:29 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

2
SF-TDDFT/pbe0/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

18
SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp
View File

@ -4,14 +4,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

594
SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp
qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/
qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 1 14:11:29 2021
Q-Chem begins on Mon Mar 1 14:45:34 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20134//
Scratch files written to /mnt/beegfs/tmpdir/qchem26169//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -97,14 +97,14 @@ $end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
@ -117,7 +117,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
@ -127,18 +127,18 @@ $end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
@ -149,24 +149,29 @@ $end
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 5.828965
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
A cutoff of 1.0D-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
@ -201,514 +206,27 @@ $end
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -152.1606870568 7.85e-04
2 -153.2166323213 8.33e-04
3 -153.3761845711 2.93e-04
4 -153.3950369679 5.25e-05
5 -153.3962364848 2.26e-05
6 -153.3967113828 1.61e-05
7 -153.3970938325 1.66e-05
8 -153.3964598718 1.47e-05
9 -153.3949170644 7.43e-06
10 -153.3947405698 3.35e-06
11 -153.3947307297 1.57e-06
12 -153.3947350151 8.68e-07
13 -153.3947370740 4.36e-07
14 -153.3947374299 2.33e-07
15 -153.3947375804 9.00e-08
16 -153.3947376002 1.86e-08
17 -153.3947376005 5.50e-09
18 -153.3947376005 1.85e-09
19 -153.3947376005 6.12e-10 Convergence criterion met
1 -155.8022879116 6.57e-03
2 -154.6176807875 4.39e-04
3 -154.6362910906 2.62e-04
4 -154.6444949900 4.11e-05
5 -154.6447800416 4.80e-06
6 -154.6447864571 1.53e-06
7 -154.6447872935 4.37e-07
8 -154.6447873698 8.92e-08
9 -154.6447873759 1.70e-08
10 -154.6447873744 3.60e-09
11 -154.6447873720 8.46e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1573.39s wall 1575.00s
<S^2> = 2.103454771
SCF energy in the final basis set = -153.3947376005
Total energy in the final basis set = -153.3947376005
SCF time: CPU 1376.50s wall 1379.00s
<S^2> = 2.005317353
SCF energy in the final basis set = -154.6447873720
Total energy in the final basis set = -154.6447873720
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.007391 0.000487
2 0 20 0.002985 0.000301
3 0 20 0.001107 0.000160
4 0 20 0.001620 0.000396
5 1 19 0.001921 0.000783
6 5 15 0.000845 0.000408
7 10 10 0.000196 0.000104
8 15 5 0.000036 0.000017
9 19 1 0.000009 0.000003
10 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.0954
Total energy for state 1: -153.39123154 au
<S**2> : 2.0782
S( 2) --> S( 1) amplitude = 0.9795 alpha
Excited state 2: excitation energy (eV) = 0.4950
Total energy for state 2: -153.37654519 au
<S**2> : 1.1024
S( 1) --> S( 1) amplitude = 0.9888 alpha
Excited state 3: excitation energy (eV) = 0.5169
Total energy for state 3: -153.37574223 au
<S**2> : 0.1307
D( 13) --> V( 2) amplitude = -0.5516
S( 1) --> V( 1) amplitude = 0.8187 alpha
Excited state 4: excitation energy (eV) = 0.6193
Total energy for state 4: -153.37197819 au
<S**2> : 2.0898
D( 13) --> V( 1) amplitude = 0.7122
S( 1) --> V( 2) amplitude = -0.6917 alpha
Excited state 5: excitation energy (eV) = 1.0006
Total energy for state 5: -153.35796758 au
<S**2> : 1.0946
D( 13) --> V( 7) amplitude = 0.4290
S( 1) --> S( 2) amplitude = 0.8708 alpha
S( 1) --> V( 8) amplitude = -0.1870 alpha
Excited state 6: excitation energy (eV) = 1.0206
Total energy for state 6: -153.35723237 au
<S**2> : 1.1025
D( 13) --> S( 1) amplitude = 0.9879
Excited state 7: excitation energy (eV) = 1.1606
Total energy for state 7: -153.35208772 au
<S**2> : 1.1230
S( 2) --> V( 1) amplitude = 0.9863 alpha
Excited state 8: excitation energy (eV) = 1.2568
Total energy for state 8: -153.34855258 au
<S**2> : 1.0979
D( 13) --> S( 2) amplitude = 0.7938
D( 13) --> V( 8) amplitude = -0.1785
S( 1) --> V( 7) amplitude = 0.5521 alpha
Excited state 9: excitation energy (eV) = 1.2668
Total energy for state 9: -153.34818300 au
<S**2> : 2.0733
S( 2) --> S( 2) amplitude = 0.9600 alpha
S( 2) --> V( 8) amplitude = -0.1809 alpha
Excited state 10: excitation energy (eV) = 1.5410
Total energy for state 10: -153.33810822 au
<S**2> : 1.1077
D( 13) --> V( 5) amplitude = 0.5741
S( 1) --> V( 4) amplitude = 0.8069 alpha
Excited state 11: excitation energy (eV) = 1.6309
Total energy for state 11: -153.33480463 au
<S**2> : 1.1661
D( 12) --> S( 1) amplitude = -0.2193
D( 13) --> V( 4) amplitude = -0.6711
S( 1) --> V( 5) amplitude = -0.6866 alpha
Excited state 12: excitation energy (eV) = 1.6893
Total energy for state 12: -153.33265801 au
<S**2> : 2.0322
D( 11) --> V( 3) amplitude = -0.1675
D( 12) --> S( 1) amplitude = 0.9093
S( 1) --> V( 5) amplitude = -0.1512 alpha
Excited state 13: excitation energy (eV) = 1.7865
Total energy for state 13: -153.32908549 au
<S**2> : 1.1153
S( 2) --> V( 2) amplitude = 0.9832 alpha
Excited state 14: excitation energy (eV) = 1.8768
Total energy for state 14: -153.32576658 au
<S**2> : 1.2858
D( 9) --> V( 5) amplitude = -0.2708
D( 10) --> V( 4) amplitude = -0.3302
D( 11) --> V( 2) amplitude = 0.4917
D( 12) --> V( 1) amplitude = 0.7389
Excited state 15: excitation energy (eV) = 1.9192
Total energy for state 15: -153.32420973 au
<S**2> : 1.4118
D( 9) --> V( 4) amplitude = 0.2766
D( 10) --> V( 5) amplitude = 0.2504
D( 11) --> V( 1) amplitude = 0.5979
D( 12) --> V( 2) amplitude = 0.5522
S( 2) --> V( 4) amplitude = 0.4284 alpha
Excited state 16: excitation energy (eV) = 2.0746
Total energy for state 16: -153.31849637 au
<S**2> : 2.0670
D( 9) --> V( 9) amplitude = -0.1787
D( 10) --> V( 8) amplitude = -0.1896
D( 11) --> S( 1) amplitude = 0.8211
D( 12) --> V( 3) amplitude = -0.3532
S( 2) --> V( 7) amplitude = 0.2787 alpha
Excited state 17: excitation energy (eV) = 2.1624
Total energy for state 17: -153.31527099 au
<S**2> : 2.0601
D( 9) --> S( 1) amplitude = -0.1956
D( 9) --> V( 6) amplitude = 0.2566
D( 10) --> V( 3) amplitude = 0.2817
D( 11) --> V( 7) amplitude = -0.3803
D( 12) --> S( 2) amplitude = 0.7901
Excited state 18: excitation energy (eV) = 2.2080
Total energy for state 18: -153.31359500 au
<S**2> : 1.5711
D( 9) --> V( 2) amplitude = 0.4232
D( 10) --> V( 1) amplitude = -0.5659
D( 11) --> V( 5) amplitude = -0.4110
D( 12) --> V( 4) amplitude = 0.5618
Excited state 19: excitation energy (eV) = 2.2794
Total energy for state 19: -153.31097149 au
<S**2> : 1.5596
D( 9) --> V( 1) amplitude = 0.5160
D( 10) --> V( 2) amplitude = -0.4937
D( 11) --> V( 4) amplitude = 0.4799
D( 12) --> V( 5) amplitude = -0.4933
Excited state 20: excitation energy (eV) = 2.3229
Total energy for state 20: -153.30937211 au
<S**2> : 1.9769
D( 9) --> V( 4) amplitude = -0.1850
D( 10) --> V( 5) amplitude = -0.2315
D( 11) --> V( 1) amplitude = -0.1832
D( 12) --> V( 2) amplitude = -0.2909
S( 2) --> V( 4) amplitude = 0.8826 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 13313.21s
System time 0.00s
Wall time 13331.03s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.484 -10.484 -10.484 -10.484 -0.753 -0.730 -0.699 -0.674
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.418 -0.401 -0.380 -0.353 -0.353 -0.334 -0.323
3 Ag 3 B3u 3 B2u 3 B1g 1 B1u 1 B2g 4 Ag
-- Virtual --
-0.131 -0.125 -0.115 -0.091 -0.060 -0.020 -0.020 0.007
1 B3g 4 B3u 1 Au 4 B2u 5 Ag 5 B3u 4 B1g 5 B2u
0.022 0.040 0.048 0.050 0.060 0.075 0.088 0.090
5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u
0.094 0.094 0.094 0.110 0.114 0.132 0.142 0.148
7 B3u 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.148 0.155 0.187 0.191 0.197 0.219 0.219 0.222
8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
0.225 0.230 0.232 0.233 0.256 0.260 0.267 0.269
10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g
0.271 0.278 0.279 0.281 0.283 0.284 0.289 0.299
3 Au 12 Ag 4 B3g 5 B1u 12 B2u 4 B2g 11 B1g 12 B3u
0.313 0.334 0.366 0.368 0.374 0.375 0.378 0.381
13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 13 B3u 5 B2g
0.382 0.382 0.405 0.409 0.419 0.420 0.436 0.450
5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
0.472 0.493 0.498 0.499 0.521 0.541 0.566 0.569
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u
0.569 0.580 0.593 0.601 0.602 0.606 0.606 0.621
16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag
0.624 0.639 0.639 0.650 0.653 0.657 0.657 0.658
18 B2u 18 B3u 19 B2u 7 B2g 17 B1g 7 B3g 9 B1u 20 Ag
0.658 0.672 0.675 0.691 0.693 0.712 0.716 0.717
19 B3u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g
0.725 0.736 0.742 0.749 0.752 0.754 0.759 0.762
9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g 10 B2g 20 B3u
0.763 0.765 0.776 0.777 0.797 0.799 0.801 0.803
21 B2u 21 B3u 9 Au 10 B3g 10 Au 24 Ag 12 B1u 22 B3u
0.804 0.823 0.836 0.836 0.840 0.851 0.854 0.864
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
0.867 0.882 0.883 0.889 0.903 0.916 0.924 0.930
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u
0.931 0.933 0.965 0.971 0.981 0.996 0.999 1.014
13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u
1.040 1.057 1.069 1.075 1.080 1.087 1.099 1.142
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g
1.154 1.200 1.218 1.226 1.232 1.241 1.257 1.258
26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u
1.318 1.366 1.367 1.371 1.387 1.402 1.408 1.410
30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u 14 Au 15 B2g
1.422 1.427 1.462 1.464 1.513 1.526 1.526 1.531
30 B3u 15 B3g 29 B1g 31 Ag 30 B1g 16 B1u 31 B3u 15 Au
1.534 1.543 1.547 1.552 1.577 1.582 1.586 1.589
31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g
1.611 1.637 1.648 1.651 1.675 1.677 1.745 1.748
32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u 17 B2g 34 B3u
1.748 1.748 1.783 1.816 1.832 1.840 1.851 1.873
35 Ag 17 B3g 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u
1.875 1.881 1.885 1.888 1.893 1.910 1.917 1.920
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 36 B2u
1.925 1.932 1.939 1.942 1.947 1.947 1.969 1.971
18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u
1.980 1.995 2.005 2.009 2.016 2.025 2.043 2.047
39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u
2.053 2.054 2.067 2.080 2.084 2.106 2.128 2.131
41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g
2.135 2.137 2.150 2.151 2.158 2.171 2.181 2.186
39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 24 B1u 44 Ag
2.191 2.198 2.206 2.208 2.210 2.211 2.217 2.233
23 B2g 38 B1g 45 Ag 22 B3g 41 B3u 40 B2u 42 B3u 43 B3u
2.240 2.243 2.248 2.253 2.258 2.268 2.274 2.285
23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g
2.292 2.306 2.309 2.322 2.325 2.332 2.335 2.344
44 B3u 46 Ag 43 B2u 22 Au 41 B1g 24 B3g 26 B1u 47 Ag
2.351 2.351 2.363 2.374 2.375 2.388 2.402 2.412
25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.415 2.417 2.424 2.435 2.439 2.467 2.469 2.479
26 B2g 43 B1g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.499 2.504 2.510 2.514 2.527 2.529 2.537 2.539
26 Au 28 B1u 46 B2u 27 B2g 44 B1g 47 B2u 48 B3u 27 B3g
2.554 2.583 2.584 2.597 2.604 2.619 2.664 2.693
45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g
2.698 2.723 2.740 2.740 2.753 2.762 2.763 2.791
50 Ag 28 B3g 27 Au 49 B3u 49 B2u 51 Ag 48 B1g 49 B1g
2.794 2.804 2.836 2.900 2.920 2.946 2.973 2.979
28 Au 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
3.014 3.018 3.029 3.049 3.054 3.113 3.119 3.127
50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 52 B3u 53 Ag 52 B1g
3.150 3.152 3.165 3.196 3.240 3.269 3.372 3.386
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.470 3.510 3.556 3.579 3.815 5.395 5.420 5.438
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.494 5.524 5.621 5.624 5.630 5.643 5.685 5.698
56 Ag 31 Au 56 B3u 32 B1u 56 B2u 57 Ag 32 B3g 33 B1u
5.715 5.722 5.732 5.746 5.747 5.766 5.777 5.779
58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u
5.801 5.804 5.810 5.811 5.835 5.836 5.839 5.847
57 B1g 32 Au 34 B1u 33 B3g 33 B2g 60 Ag 59 B3u 35 B1u
5.858 5.859 5.879 5.887 5.888 5.890 5.903 5.930
60 B3u 58 B1g 33 Au 34 B3g 61 Ag 59 B2u 34 B2g 35 B2g
5.936 5.937 5.962 5.969 5.984 5.999 6.041 6.063
59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 61 B3u
6.065 6.114 6.118 6.121 6.141 6.143 6.159 6.161
36 B1u 63 Ag 35 Au 62 B2u 36 B2g 36 B3g 37 B1u 62 B3u
6.180 6.184 6.188 6.207 6.212 6.219 6.225 6.231
38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au
6.237 6.249 6.249 6.251 6.261 6.280 6.287 6.288
38 B2g 64 B3u 62 B1g 39 B1u 65 Ag 38 B3g 39 B2g 37 Au
6.298 6.302 6.303 6.323 6.325 6.332 6.351 6.351
38 Au 40 B1u 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g
6.353 6.384 6.411 6.411 6.411 6.415 6.415 6.415
65 B3u 64 B1g 40 B3g 41 B1u 67 Ag 66 B3u 41 B2g 39 Au
6.418 6.426 6.432 6.434 6.437 6.442 6.451 6.455
66 B2u 40 Au 65 B1g 68 Ag 66 B1g 67 B3u 68 B3u 67 B2u
6.473 6.494 6.499 6.506 6.510 6.514 6.516 6.519
41 B3g 42 B1u 41 Au 69 Ag 67 B1g 42 B2g 69 B3u 68 B2u
6.523 6.527 6.539 6.554 6.557 6.580 6.585 6.615
42 B3g 70 Ag 69 B2u 70 B2u 42 Au 43 B1u 68 B1g 43 B2g
6.621 6.635 6.646 6.686 6.690 6.695 6.742 6.766
43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au 71 B2u 72 Ag
6.768 6.889 6.948 6.955 6.960 7.025 7.030 7.049
70 B1g 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u
7.208 7.419 7.464 7.467 7.501 7.841 7.900 7.910
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.912 7.961 7.981 7.988 8.066 8.205 8.218 8.218
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 76 Ag 45 B2g
8.219 8.229 8.235 8.244 8.286 8.308 8.350 8.369
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.387 8.411 8.419 8.429 8.457 8.460 8.460 8.491
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.543 9.032 9.037 9.046 9.165 20.257 20.384 20.532
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.643
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.480 -10.480 -10.480 -10.480 -0.731 -0.707 -0.681 -0.656
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.418 -0.394 -0.372 -0.332 -0.322
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.118 -0.082 -0.081 -0.057 -0.046 -0.040 -0.021 -0.018
4 B3u 4 B2u 1 B1u 1 B2g 5 Ag 1 B3g 1 Au 5 B3u
-0.017 0.006 0.018 0.044 0.051 0.052 0.062 0.086
4 B1g 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
0.089 0.091 0.094 0.101 0.102 0.113 0.119 0.133
7 Ag 7 B2u 7 B3u 2 B3g 2 B2g 8 Ag 2 Au 7 B1g
0.143 0.152 0.153 0.158 0.188 0.195 0.199 0.220
9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g
0.220 0.224 0.228 0.232 0.234 0.235 0.257 0.260
4 B1u 3 B2g 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
0.268 0.272 0.274 0.278 0.282 0.283 0.284 0.286
11 Ag 10 B1g 3 Au 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g
0.290 0.300 0.313 0.338 0.360 0.368 0.373 0.377
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g
0.379 0.381 0.382 0.394 0.405 0.409 0.420 0.428
13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g
0.443 0.451 0.473 0.497 0.499 0.502 0.525 0.543
6 B3g 14 B2u 14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g
0.567 0.568 0.569 0.583 0.594 0.603 0.607 0.607
16 B2u 18 Ag 16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u
0.612 0.622 0.625 0.639 0.639 0.653 0.654 0.657
8 B1u 19 Ag 18 B2u 18 B3u 19 B2u 7 B2g 17 B1g 7 B3g
0.658 0.658 0.658 0.675 0.675 0.694 0.697 0.718
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
0.721 0.724 0.730 0.736 0.741 0.751 0.753 0.756
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
0.761 0.763 0.764 0.767 0.779 0.779 0.801 0.801
20 B3u 21 B2u 10 B2g 21 B3u 9 Au 10 B3g 24 Ag 12 B1u
0.801 0.807 0.807 0.825 0.837 0.841 0.843 0.850
10 Au 19 B1g 22 B3u 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
0.853 0.864 0.865 0.881 0.883 0.889 0.904 0.916
25 Ag 23 B2u 11 B3g 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.925 0.929 0.929 0.933 0.965 0.970 0.982 0.995
22 B1g 13 B1u 25 B3u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
1.000 1.014 1.043 1.060 1.070 1.074 1.082 1.087
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g
1.101 1.147 1.157 1.205 1.222 1.227 1.232 1.241
27 B3u 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
1.255 1.261 1.322 1.366 1.367 1.392 1.393 1.408
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 28 B1g 15 B1u 30 B2u
1.409 1.427 1.432 1.451 1.465 1.468 1.513 1.526
14 Au 30 B3u 15 B2g 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
1.526 1.534 1.543 1.548 1.550 1.557 1.579 1.585
16 B1u 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 33 Ag 32 B3u
1.589 1.591 1.615 1.639 1.651 1.654 1.678 1.681
31 B1g 16 Au 32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u
1.746 1.748 1.750 1.752 1.784 1.821 1.834 1.844
17 B2g 34 B3u 17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u
1.857 1.879 1.880 1.887 1.890 1.892 1.899 1.918
36 Ag 35 B2u 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u
1.920 1.921 1.930 1.935 1.945 1.947 1.949 1.956
37 Ag 36 B2u 18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u
1.973 1.976 1.984 2.004 2.009 2.011 2.023 2.028
19 B2g 38 B3u 39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag
2.049 2.049 2.058 2.067 2.075 2.089 2.094 2.114
22 B1u 38 B2u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.137 2.137 2.143 2.143 2.154 2.157 2.158 2.181
21 B3g 39 B3u 20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g
2.191 2.192 2.201 2.203 2.210 2.216 2.217 2.218
44 Ag 24 B1u 23 B2g 38 B1g 45 Ag 40 B2u 22 B3g 41 B3u
2.222 2.236 2.251 2.251 2.256 2.261 2.266 2.272
42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u
2.279 2.290 2.294 2.308 2.314 2.329 2.331 2.338
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
2.341 2.346 2.351 2.357 2.370 2.382 2.382 2.394
26 B1u 47 Ag 44 B2u 25 B2g 42 B1g 27 B1u 23 Au 25 B3g
2.407 2.418 2.420 2.421 2.426 2.441 2.446 2.472
45 B3u 45 B2u 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g
2.473 2.485 2.508 2.510 2.511 2.520 2.532 2.533
47 B3u 25 Au 26 Au 28 B1u 46 B2u 27 B2g 47 B2u 44 B1g
2.541 2.545 2.557 2.586 2.594 2.603 2.607 2.623
48 B3u 27 B3g 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g
2.671 2.701 2.703 2.732 2.740 2.744 2.758 2.769
28 B2g 50 Ag 29 B2g 28 B3g 49 B3u 27 Au 49 B2u 48 B1g
2.771 2.796 2.804 2.806 2.842 2.904 2.929 2.953
51 Ag 49 B1g 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u
2.982 2.988 3.020 3.021 3.038 3.056 3.059 3.125
52 Ag 29 Au 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 53 Ag
3.127 3.136 3.159 3.160 3.172 3.202 3.249 3.272
52 B3u 52 B1g 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u
3.382 3.393 3.477 3.515 3.558 3.583 3.818 5.424
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.449 5.467 5.499 5.554 5.627 5.642 5.643 5.660
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.703 5.708 5.726 5.741 5.750 5.754 5.755 5.773
32 B3g 33 B1u 58 Ag 32 B2g 57 B3u 57 B2u 58 B3u 56 B1g
5.791 5.793 5.818 5.822 5.825 5.828 5.842 5.850
59 Ag 58 B2u 57 B1g 34 B1u 32 Au 33 B3g 60 Ag 33 B2g
5.852 5.862 5.867 5.869 5.890 5.895 5.900 5.905
59 B3u 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u
5.915 5.941 5.946 5.947 5.972 5.980 5.987 6.009
34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au
6.042 6.071 6.094 6.125 6.129 6.132 6.166 6.167
61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g
6.176 6.182 6.193 6.207 6.210 6.233 6.234 6.235
62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g
6.245 6.256 6.260 6.262 6.266 6.267 6.272 6.302
37 B3g 38 B2g 36 Au 64 B3u 62 B1g 39 B1u 65 Ag 38 B3g
6.305 6.306 6.307 6.318 6.322 6.327 6.329 6.350
37 Au 39 B2g 66 Ag 40 B1u 38 Au 64 B2u 63 B1g 65 B2u
6.355 6.367 6.367 6.399 6.426 6.426 6.426 6.430
65 B3u 39 B3g 40 B2g 64 B1g 41 B1u 67 Ag 40 B3g 66 B3u
6.430 6.432 6.433 6.440 6.441 6.441 6.447 6.450
41 B2g 39 Au 66 B2u 67 B3u 68 Ag 40 Au 65 B1g 66 B1g
6.460 6.467 6.493 6.508 6.509 6.514 6.519 6.526
68 B3u 67 B2u 41 B3g 42 B1u 67 B1g 69 Ag 41 Au 68 B2u
6.528 6.529 6.532 6.537 6.550 6.553 6.572 6.594
42 B2g 69 B3u 70 Ag 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
6.598 6.629 6.636 6.652 6.657 6.695 6.698 6.710
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
6.749 6.770 6.775 6.891 6.952 6.955 6.969 7.024
71 B2u 72 Ag 70 B1g 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
7.036 7.057 7.214 7.453 7.499 7.502 7.536 7.869
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.928 7.937 7.940 7.988 8.008 8.015 8.093 8.229
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.241 8.241 8.242 8.252 8.259 8.268 8.310 8.334
76 Ag 45 B2g 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.375 8.395 8.410 8.434 8.442 8.452 8.482 8.483
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 78 B3u
8.483 8.514 8.566 9.055 9.059 9.068 9.186 20.263
46 Au 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.390 20.538 20.649
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.034100 0.343835
2 C -0.034100 0.343835
3 C -0.034100 0.343835
4 C -0.034100 0.343835
5 H 0.034100 0.156165
6 H 0.034100 0.156165
7 H 0.034100 0.156165
8 H 0.034100 0.156165
--------------------------------------------------------
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 -32.5574 XY -0.0000 YY -31.4229
XZ 0.0000 YZ -0.0000 ZZ -31.2773
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 -678.0530 XXXY -0.0000 XXYY -178.3864
XYYY -0.0000 YYYY -533.1403 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -123.6980 XYZZ -0.0000 YYZZ -99.6376
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -43.5023
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb118:19:582021MonFeb118:19:582021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 14908.87s(wall), 14889.18s(cpu)
Mon Feb 1 18:19:58 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
1 0 8 0.002515 0.000438
2 0 8 0.000871 0.000165

2
SF-TDDFT/wB97X-V/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-wB97-V
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

49
SF-TDDFT/wB97X-V/slurm-1152205.out
View File

@ -1,49 +0,0 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/wB97X-V
input file: AVQZ/CBD_sf_td_wB97X_V_avqz.inp
output file: AVQZ/CBD_sf_td_wB97X_V_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem20134
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem20134
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem20134
workdir0: /mnt/beegfs/tmpdir/qchem20134
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem20134/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem20134.0 -- /mnt/beegfs/tmpdir/qchem20134.-1
rm -rf /mnt/beegfs/tmpdir/qchem20134