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D4h SF-ADC2-X AVTZ output

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This commit is contained in:
EnzoMonino 2021-03-26 07:34:07 +01:00
parent 7ccf36a492
commit b2ca65806e
6 changed files with 751 additions and 172 deletions
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27
D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0
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@ -1,27 +0,0 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

326
D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log
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@ -441,3 +441,329 @@ $end
2 6 0 7.010e-02 1.088e-01 0.0292 n n 2 6 0 7.010e-02 1.088e-01 0.0292 n n
3 8 0 3.723e-02 5.733e-02 0.0170 n n 3 8 0 3.723e-02 5.733e-02 0.0170 n n
4 10 0 1.105e-02 1.792e-02 0.0152 n n 4 10 0 1.105e-02 1.792e-02 0.0152 n n
5 4 0 3.892e-03 6.542e-03 0.0151 n n Subspace collapsed.
6 6 0 1.784e-03 3.153e-03 0.0150 n n
7 8 0 6.732e-04 1.175e-03 0.0150 n n
8 10 0 2.597e-04 4.550e-04 0.0150 n n
9 4 0 8.542e-05 1.499e-04 0.0150 n n Subspace collapsed.
10 6 0 4.474e-05 7.712e-05 0.0150 n n
11 8 0 1.645e-05 2.818e-05 0.0150 n n
12 10 0 6.871e-06 1.179e-05 0.0150 n n
13 4 0 2.761e-06 4.892e-06 0.0150 n n Subspace collapsed.
14 6 0 1.445e-06 2.570e-06 0.0150 n n
15 8 2 4.406e-07 7.808e-07 0.0150 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0150 a.u. (converged)
State 1: excitation energy = 0.0386 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 7.53944e-07
Total energy: -154.4193422119 a.u.
Excitation energy: -0.681740 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9176, V2^2 = 0.0824
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5361
1 (B3g) A 1 (B3g) B -0.5361
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 1.80250e-07
Total energy: -154.4115690738 a.u.
Excitation energy: -0.470222 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9075, V2^2 = 0.0925
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B -0.5395
1 (B2g) A 1 (B2g) B -0.5395
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 7.80755e-07
Total energy: -154.3792502061 a.u.
Excitation energy: 0.409219 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8323, V2^2 = 0.1677
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.5286
1 (B2g) A 1 (B3g) B -0.5286
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 4.08610e-07
Total energy: -154.3557353038 a.u.
Excitation energy: 1.049092 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9043, V2^2 = 0.0957
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.5590
1 (B3g) A 1 (B2g) B 0.5590
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 5783.90 s wall 236678.83 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
7.718 14.913 15.774 17.200 17.200
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.566995 0.558938
2 C -0.566977 0.558856
3 C -0.566977 0.558856
4 C -0.566995 0.558938
5 H 0.566989 -0.058910
6 H 0.566983 -0.058884
7 H 0.566989 -0.058910
8 H 0.566983 -0.058884
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.7042 XY -0.0000 YY -21.7042
XZ -0.0000 YZ 0.0000 ZZ -27.7380
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -108.4122 XXXY -0.0000 XXYY -45.3815
XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar2603:52:162021FriMar2603:52:162021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
Total job time: 236786.19s(wall), 5889.81s(cpu)
Fri Mar 26 03:52:16 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157756.out
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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/D4h/spin-flip/SF-ADC/sf-adc2-x
input file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.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: qchem40176
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40176
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40176
workdir0: /mnt/beegfs/tmpdir/qchem40176
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40176/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem40176.0 -- /mnt/beegfs/tmpdir/qchem40176.-1
rm -rf /mnt/beegfs/tmpdir/qchem40176

49
D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157757.out
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@ -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/D4h/spin-flip/SF-ADC/sf-adc2-x
input file: AVDZ/CBD_sf_adc2_x_avdz.inp
output file: AVDZ/CBD_sf_adc2_x_avdz.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: qchem40362
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40362
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40362
workdir0: /mnt/beegfs/tmpdir/qchem40362
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40362/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem40362.0 -- /mnt/beegfs/tmpdir/qchem40362.-1
rm -rf /mnt/beegfs/tmpdir/qchem40362

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D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157758.out
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@ -1,47 +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/D4h/spin-flip/SF-ADC/sf-adc2-x
input file: AVTZ/CBD_sf_adc2_x_avtz.inp
output file: AVTZ/CBD_sf_adc2_x_avtz.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: qchem40567
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40567
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40567
workdir0: /mnt/beegfs/tmpdir/qchem40567
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40567/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

425
D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log Normal file
View File

@ -0,0 +1,425 @@
Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp
qchem AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/
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 Thu Mar 25 07:24:56 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem11779//
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-ADC3
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total memory of 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-11 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1839420078 2.57E-02
2 -153.6595138417 1.65E-03
3 -153.7023451289 4.17E-04
4 -153.7060328069 1.37E-04
5 -153.7063133700 1.81E-05
6 -153.7063541118 4.09E-06
7 -153.7063657432 1.53E-06
8 -153.7063705185 5.63E-07
9 -153.7063714258 1.00E-07
10 -153.7063714565 2.15E-08
11 -153.7063714673 8.02E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0188
SCF time: CPU 100.28 s wall 101.62 s
SCF energy in the final basis set = -153.70637147
Total energy in the final basis set = -153.70637147
================================================================================
| |
| 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 --
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
7.718 14.913 15.774 17.200 17.200
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.7063714673 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.790013, 91.790013, 20.622508]
Total <r^2> [a.u.]: 204.202534
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6879172519 a.u.
Total energy: -154.3942887193 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.778018, 91.778018, 20.347761]
Total <r^2> [a.u.]: 203.903796
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0267700503 a.u.
Total energy: -154.4210587696 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.153e-01 4.477e-01 0.1773 n n Guess.
1 4 0 2.137e-01 3.043e-01 0.0401 n n
2 6 0 6.588e-02 9.794e-02 -0.0025 n n
3 8 0 2.482e-02 3.675e-02 -0.0079 n n
4 10 0 7.124e-03 1.036e-02 -0.0086 n n
5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed.
6 6 0 9.960e-04 1.419e-03 -0.0086 n n
7 8 0 3.471e-04 5.155e-04 -0.0086 n n