The output file is the following. (I just cut some of the unrelated parts since the ouput file contents exceeded the words limit here)
Q-Chem 5.3.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper).
http://arma.sourceforge.net/
Q-Chem begins on Tue Jun 22 06:14:26 2021
Host:
0
Scratch files written to /central/scratch/hutzlerlab/qchem193887//
Dec820 |scratch|qcdevops|jenkins|workspace|build_RNUM 7577
Processing $rem in /central/groups/hutzlerlab/software/qchem/config/preferences:
Processing $rem in /home/yuiki/.qchemrc:
Requested ECP is GEN
EOM-IP/EA analytic gradients are available only for UHF references
Setting UNRESTRICTED=TRUE
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
optimization, CaAuH
Sb, P, N, Al, F. Cl, Br, S, O, C, H: aug-ccpvtz
Ge, Sn, Ca. Au: aug-ccpwcvtz-pp + ECP10MDF
Si: aug-ccpwcvtz
$end
$molecule
1 1
Ca
O 1 1.929561
C 2 1.418529 1 179.990254
H 3 1.102702 2 110.427813 1 180.000000 0
H 3 1.102702 2 110.428062 1 -60.000170 0
H 3 1.102702 2 110.428062 1 60.000168 0
$end
$rem
BASIS = GEN
ECP = GEN
PURECART = 11
GUI = 2
JOB_TYPE = Optimization
METHOD = EOM-CCSD
EA_STATES = [1]
CC_STATE_TO_OPT = [1,1]
SCF_CONVERGENCE = 8
SCF_MAX_CYCLES = 1000
MEM_TOTAL = 100000
N_FROZEN_CORE = 0
SYM_IGNORE = TRUE
symmetry = false
GEOM_OPT_TOL_GRADIENT = 10
GEOM_OPT_TOL_DISPLACEMENT = 10
GEOM_OPT_TOL_ENERGY = 10
$end
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Ca 0.0000000000 0.0000000000 0.0000000000
2 O 0.0000000000 0.0000000000 1.9295610000
3 C 0.0002412915 0.0000000000 3.3480899795
4 H -1.0330492448 0.0000000000 3.7331385070
5 H 0.5169812690 -0.8949126472 3.7328793379
6 H 0.5169813002 0.8949126291 3.7328793379
----------------------------------------------------------------
Nuclear Repulsion Energy = 69.06320319 hartrees
There are 13 alpha and 13 beta electrons
Requested basis set is non-standard
There are 79 shells and 241 basis functions
Total memory of 100000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 99808 MB
Warning: actual memory use might exceed 100000 MB
Total QAlloc Memory Limit 100000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-14 yielded 3142 shell pairs
There are 29314 function pairs ( 39691 Cartesian)
Requested basis set is non-standard
Compound shells will be simplified
There are 79 shells and 241 basis functions
A cutoff of 1.0D-14 yielded 3142 shell pairs
There are 29314 function pairs ( 39691 Cartesian)
Smallest overlap matrix eigenvalue = 5.03E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000147 hartrees
Guess MOs from core Hamiltonian diagonalization
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
using 32 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -121.5439837426 4.06e-02
2 -123.6697200518 1.59e-02
3 -136.0910420402 2.22e-02
4 -147.2228529581 1.26e-02
5 -149.5476932545 6.86e-03
6 -150.5777389250 2.97e-03
7 -150.8125826806 4.91e-04
8 -150.8189350837 8.36e-05
9 -150.8193809777 3.90e-05
10 -150.8194230007 6.05e-06
11 -150.8194256371 3.51e-06
12 -150.8194260560 4.88e-07
13 -150.8194260701 1.15e-07
14 -150.8194260707 1.58e-08
15 -150.8194260707 2.89e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 562.78s wall 18.00s
<S^2> = 0.000000000
SCF energy in the final basis set = -150.8194260707
Total energy in the final basis set = -150.8194260707
------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.3-trunk
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.5-trunk
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
Ilya Kaliman.
* libcc-2.5-trunk
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
------------------------------------------------------------------------------
Allocating and initializing 99808MB of RAM...
Calculation will run on 32 cores.
Alpha MOs, Unrestricted
-- Occupied --
-20.644 -11.372 -2.474 -1.548 -1.523 -1.523 -1.379 -0.998
1 A 2 A 3 A 4 A 5 A 6 A 7 A 8 A
-0.710 -0.710 -0.700 -0.546 -0.546
9 A 10 A 11 A 12 A 13 A
-- Virtual --
-0.183 -0.117 -0.117 -0.101 -0.071 -0.071 -0.070 -0.054
14 A 15 A 16 A 17 A 18 A 19 A 20 A 21 A
-0.054 -0.048 -0.048 -0.048 -0.040 -0.029 -0.029 -0.011
22 A 23 A 24 A 25 A 26 A 27 A 28 A 29 A
-0.010 -0.010 -0.006 -0.003 -0.003 -0.002 0.030 0.030
30 A 31 A 32 A 33 A 34 A 35 A 36 A 37 A
0.042 0.046 0.046 0.061 0.062 0.062 0.065 0.065
38 A 39 A 40 A 41 A 42 A 43 A 44 A 45 A
0.066 0.066 0.088 0.088 0.092 0.103 0.119 0.119
46 A 47 A 48 A 49 A 50 A 51 A 52 A 53 A
0.163 0.163 0.171 0.192 0.197 0.197 0.215 0.248
54 A 55 A 56 A 57 A 58 A 59 A 60 A 61 A
0.248 0.257 0.264 0.289 0.294 0.294 0.317 0.317
62 A 63 A 64 A 65 A 66 A 67 A 68 A 69 A
0.322 0.332 0.334 0.334 0.386 0.386 0.410 0.417
70 A 71 A 72 A 73 A 74 A 75 A 76 A 77 A
0.417 0.418 0.418 0.435 0.435 0.475 0.475 0.476
78 A 79 A 80 A 81 A 82 A 83 A 84 A 85 A
0.496 0.496 0.506 0.555 0.587 0.587 0.607 0.607
86 A 87 A 88 A 89 A 90 A 91 A 92 A 93 A
0.676 0.722 0.722 0.737 0.739 0.798 0.805 0.805
94 A 95 A 96 A 97 A 98 A 99 A 100 A 101 A
0.861 0.861 0.867 0.930 0.930 0.949 0.967 0.967
102 A 103 A 104 A 105 A 106 A 107 A 108 A 109 A
0.980 1.014 1.053 1.053 1.098 1.098 1.135 1.135
110 A 111 A 112 A 113 A 114 A 115 A 116 A 117 A
1.171 1.193 1.193 1.245 1.317 1.385 1.386 1.386
118 A 119 A 120 A 121 A 122 A 123 A 124 A 125 A
1.479 1.479 1.501 1.523 1.523 1.590 1.590 1.592
126 A 127 A 128 A 129 A 130 A 131 A 132 A 133 A
1.613 1.623 1.623 1.745 1.773 1.809 1.809 1.820
134 A 135 A 136 A 137 A 138 A 139 A 140 A 141 A
1.822 1.844 1.849 1.849 1.909 1.909 1.953 1.953
142 A 143 A 144 A 145 A 146 A 147 A 148 A 149 A
2.013 2.076 2.076 2.135 2.169 2.203 2.203 2.286
150 A 151 A 152 A 153 A 154 A 155 A 156 A 157 A
2.308 2.308 2.372 2.423 2.423 2.560 2.652 2.652
158 A 159 A 160 A 161 A 162 A 163 A 164 A 165 A
2.657 2.731 2.731 3.008 3.106 3.107 3.157 3.263
166 A 167 A 168 A 169 A 170 A 171 A 172 A 173 A
3.263 3.417 3.457 3.497 3.497 3.629 3.629 3.767
174 A 175 A 176 A 177 A 178 A 179 A 180 A 181 A
3.767 3.833 3.912 3.912 3.969 4.074 4.074 4.121
182 A 183 A 184 A 185 A 186 A 187 A 188 A 189 A
4.188 4.188 4.220 4.413 4.413 4.443 4.649 4.649
190 A 191 A 192 A 193 A 194 A 195 A 196 A 197 A
4.671 4.671 4.777 4.835 4.905 4.924 4.924 5.178
198 A 199 A 200 A 201 A 202 A 203 A 204 A 205 A
5.263 5.264 5.264 5.446 5.464 5.464 5.567 5.851
206 A 207 A 208 A 209 A 210 A 211 A 212 A 213 A
5.957 5.957 6.167 6.505 6.505 6.522 6.524 6.799
214 A 215 A 216 A 217 A 218 A 219 A 220 A 221 A
6.799 7.122 7.122 7.159 7.159 7.274 7.274 7.381
222 A 223 A 224 A 225 A 226 A 227 A 228 A 229 A
7.381 7.403 7.675 7.675 7.904 8.095 8.251 8.251
230 A 231 A 232 A 233 A 234 A 235 A 236 A 237 A
9.728 13.435 17.346 37.564
238 A 239 A 240 A 241 A
Beta MOs, Unrestricted
-- Occupied --
-20.644 -11.372 -2.474 -1.548 -1.523 -1.523 -1.379 -0.998
1 A 2 A 3 A 4 A 5 A 6 A 7 A 8 A
-0.710 -0.710 -0.700 -0.546 -0.546
9 A 10 A 11 A 12 A 13 A
-- Virtual --
-0.183 -0.117 -0.117 -0.101 -0.071 -0.071 -0.070 -0.054
14 A 15 A 16 A 17 A 18 A 19 A 20 A 21 A
-0.054 -0.048 -0.048 -0.048 -0.040 -0.029 -0.029 -0.011
22 A 23 A 24 A 25 A 26 A 27 A 28 A 29 A
-0.010 -0.010 -0.006 -0.003 -0.003 -0.002 0.030 0.030
30 A 31 A 32 A 33 A 34 A 35 A 36 A 37 A
0.042 0.046 0.046 0.061 0.062 0.062 0.065 0.065
38 A 39 A 40 A 41 A 42 A 43 A 44 A 45 A
0.066 0.066 0.088 0.088 0.092 0.103 0.119 0.119
46 A 47 A 48 A 49 A 50 A 51 A 52 A 53 A
0.163 0.163 0.171 0.192 0.197 0.197 0.215 0.248
54 A 55 A 56 A 57 A 58 A 59 A 60 A 61 A
0.248 0.257 0.264 0.289 0.294 0.294 0.317 0.317
62 A 63 A 64 A 65 A 66 A 67 A 68 A 69 A
0.322 0.332 0.334 0.334 0.386 0.386 0.410 0.417
70 A 71 A 72 A 73 A 74 A 75 A 76 A 77 A
0.417 0.418 0.418 0.435 0.435 0.475 0.475 0.476
78 A 79 A 80 A 81 A 82 A 83 A 84 A 85 A
0.496 0.496 0.506 0.555 0.587 0.587 0.607 0.607
86 A 87 A 88 A 89 A 90 A 91 A 92 A 93 A
0.676 0.722 0.722 0.737 0.739 0.798 0.805 0.805
94 A 95 A 96 A 97 A 98 A 99 A 100 A 101 A
0.861 0.861 0.867 0.930 0.930 0.949 0.967 0.967
102 A 103 A 104 A 105 A 106 A 107 A 108 A 109 A
0.980 1.014 1.053 1.053 1.098 1.098 1.135 1.135
110 A 111 A 112 A 113 A 114 A 115 A 116 A 117 A
1.171 1.193 1.193 1.245 1.317 1.385 1.386 1.386
118 A 119 A 120 A 121 A 122 A 123 A 124 A 125 A
1.479 1.479 1.501 1.523 1.523 1.590 1.590 1.592
126 A 127 A 128 A 129 A 130 A 131 A 132 A 133 A
1.613 1.623 1.623 1.745 1.773 1.809 1.809 1.820
134 A 135 A 136 A 137 A 138 A 139 A 140 A 141 A
1.822 1.844 1.849 1.849 1.909 1.909 1.953 1.953
142 A 143 A 144 A 145 A 146 A 147 A 148 A 149 A
2.013 2.076 2.076 2.135 2.169 2.203 2.203 2.286
150 A 151 A 152 A 153 A 154 A 155 A 156 A 157 A
2.308 2.308 2.372 2.423 2.423 2.560 2.652 2.652
158 A 159 A 160 A 161 A 162 A 163 A 164 A 165 A
2.657 2.731 2.731 3.008 3.106 3.107 3.157 3.263
166 A 167 A 168 A 169 A 170 A 171 A 172 A 173 A
3.263 3.417 3.457 3.497 3.497 3.629 3.629 3.767
174 A 175 A 176 A 177 A 178 A 179 A 180 A 181 A
3.767 3.833 3.912 3.912 3.969 4.074 4.074 4.121
182 A 183 A 184 A 185 A 186 A 187 A 188 A 189 A
4.188 4.188 4.220 4.413 4.413 4.443 4.649 4.649
190 A 191 A 192 A 193 A 194 A 195 A 196 A 197 A
4.671 4.671 4.777 4.835 4.905 4.924 4.924 5.178
198 A 199 A 200 A 201 A 202 A 203 A 204 A 205 A
5.263 5.264 5.264 5.446 5.464 5.464 5.567 5.851
206 A 207 A 208 A 209 A 210 A 211 A 212 A 213 A
5.957 5.957 6.167 6.505 6.505 6.522 6.524 6.799
214 A 215 A 216 A 217 A 218 A 219 A 220 A 221 A
6.799 7.122 7.122 7.159 7.159 7.274 7.274 7.381
222 A 223 A 224 A 225 A 226 A 227 A 228 A 229 A
7.381 7.403 7.675 7.675 7.904 8.095 8.251 8.251
230 A 231 A 232 A 233 A 234 A 235 A 236 A 237 A
9.728 13.435 17.346 37.564
238 A 239 A 240 A 241 A
Occupation and symmetry of molecular orbitals
Point group: C1 (1 irreducible representation).
A All
-------------------------------------
All molecular orbitals:
- Alpha 241 241
- Beta 241 241
-------------------------------------
Alpha orbitals:
- Frozen occupied 0 0
- Active occupied 13 13
- Active virtual 228 228
- Frozen virtual 0 0
-------------------------------------
Beta orbitals:
- Frozen occupied 0 0
- Active occupied 13 13
- Active virtual 228 228
- Frozen virtual 0 0
-------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 9007.88 s wall 297.78 s
MP2 amplitudes: CPU 2.41 s wall 0.15 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-07 1.00e-05
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-151.54820901
1 -151.55435377 6.14e-03 7.07e-01
2 -151.57252333 1.82e-02 8.28e-02
3 -151.57086998 1.65e-03 3.24e-02
4 -151.57270238 1.83e-03 2.92e-02 Switched to DIIS steps.
5 -151.57339074 6.88e-04 7.28e-03
6 -151.57345407 6.33e-05 2.25e-03
7 -151.57345034 3.73e-06 1.01e-03
8 -151.57344856 1.78e-06 5.14e-04
9 -151.57345002 1.46e-06 1.46e-04
10 -151.57344980 2.23e-07 6.01e-05
11 -151.57345066 8.63e-07 3.29e-05
12 -151.57345057 9.15e-08 9.57e-06
------------------------------------------------------------------------------
-151.57345057 CCSD T converged.
End of double precision
SCF energy = -150.81942607
MP2 energy = -151.54820901
CCSD correlation energy = -0.75402450
CCSD total energy = -151.57345057
CCSD T1^2 = 0.0090 T2^2 = 0.2039 Leading amplitudes:
Amplitude Orbitals with energies
-0.0222 13 (A) B -> 31 (A) B
-0.5456 -0.0102
-0.0222 13 (A) A -> 31 (A) A
-0.5456 -0.0102
-0.0222 12 (A) B -> 30 (A) B
-0.5456 -0.0102
-0.0222 12 (A) A -> 30 (A) A
-0.5456 -0.0102
Amplitude Orbitals with energies
-0.0130 11 (A) A 11 (A) B -> 85 (A) A 85 (A) B
-0.7004 -0.7004 0.4760 0.4760
0.0130 11 (A) A 11 (A) B -> 85 (A) B 85 (A) A
-0.7004 -0.7004 0.4760 0.4760
0.0130 11 (A) B 11 (A) A -> 85 (A) A 85 (A) B
-0.7004 -0.7004 0.4760 0.4760
-0.0130 11 (A) B 11 (A) A -> 85 (A) B 85 (A) A
-0.7004 -0.7004 0.4760 0.4760
Computing CCSD intermediates for later calculations in double precision
Finished.
CCSD calculation: CPU 4088.45 s wall 167.01 s
EOMEE-CCSD calculation: CPU 6.75 s wall 0.65 s
Solving for EOMEA-CCSD/MP2 A transitions.
Running a double precision version
EOMEA-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
1 120 60 1 1.00e-06 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 1 4.04e-02 -4.8377
1 0 2 5.60e-02 -5.1245
2 0 3 9.38e-04 -5.4389
3 0 4 6.26e-05 -5.4521
4 0 5 6.61e-06 -5.4529
5 0 6 1.93e-06 -5.4531
6 1 7 1.53e-07 -5.4531*
Davidson procedure converged
EOMEA transition 1/A
Total energy = -151.77384926 a.u. Excitation energy = -5.4531 eV.
R1^2 = 0.9832 R2^2 = 0.0168 Res^2 = 1.53e-07
Conv-d = yes
Amplitude Transitions between orbitals
-0.9868 infty -> 14 (A) B
-0.0600 infty -> 17 (A) B
-0.0472 infty -> 20 (A) B
-0.0392 infty -> 29 (A) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Vir Beta 14 (A) -0.1826
17 Vir Beta 17 (A) -0.1006
20 Vir Beta 20 (A) -0.0700
29 Vir Beta 29 (A) -0.0107
EEs and amplitudes of EOMEA can not be exported to fchk file
Running a double precision version
EOMEA-CCSD/MP2 left amplitudes will be solved using Davidson.
Amplitudes will be solved using MOM algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
1 120 60 1 1.00e-06 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 1 1.24e-03 -5.4531
1 0 2 1.09e-03 -5.4531
2 0 3 2.04e-05 -5.4531
3 0 4 2.09e-06 -5.4531
4 1 5 1.92e-07 -5.4531*
Davidson procedure converged
Running a double precision version
EOM amplitude response will be solved using DIIS.
Start Size MaxIter EConv ZConv
3 7 100 1.00e-06 1.00e-06
------------------------------------------------------------------------------
Enorm Zdiff Comment
------------------------------------------------------------------------------
1 6.65e-02 4.16e-02
2 2.22e-02 1.41e-02
3 1.05e-02 4.80e-03
4 3.23e-03 3.30e-03 Switched to DIIS steps.
Any suggestion would be helpful.
Yuiki