I am trying to calculate dyson orbital for CH3O anion, however, I get error saying, “Allocating and initializing 59808MB of RAM…” and even increasing the CC_Memory as well as total memory doesn’t help the calculations.
User input:
$molecule
-1 1
C 0.0000000000 0.0000000000 0.5148560829
H 1.0213183637 0.0000000000 0.9906209504
H -0.5106591818 0.8844876483 0.9906209504
H -0.5106591818 -0.8844876483 0.9906209504
O 0.0000000000 0.0000000000 -0.8178401812
$end
$rem
BASIS = aug-cc-pVDZ
CCMAN2 = 1
CC_DO_DYSON = 1
CC_TRANS_PROP = 1
EOM_IP_BETA = [1,0]
GUI = 0
JOBTYPE = SP
METHOD = EOM-CCSD
PRINT_GENERAL_BASIS = 1
PURECART = 111
$end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 C -0.0000000000 0.5431926771 0.0000000000
2 H 1.0213183637 1.0189575446 0.0000000000
3 H -0.5106591818 1.0189575446 -0.8844876483
4 H -0.5106591818 1.0189575446 0.8844876483
5 O 0.0000000000 -0.7895035870 -0.0000000000
Molecular Point Group Cs NOp = 2
Largest Abelian Subgroup Cs NOp = 2
Nuclear Repulsion Energy = 34.52593540 hartrees
There are 9 alpha and 9 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 2246:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is aug-cc-pVDZ
Basis set in general basis input format:
$basis
C 0
S 8 1.000000
6.66500000E+03 6.92000000E-04
1.00000000E+03 5.32900000E-03
2.28000000E+02 2.70770000E-02
6.47100000E+01 1.01718000E-01
2.10600000E+01 2.74740000E-01
7.49500000E+00 4.48564000E-01
2.79700000E+00 2.85074000E-01
5.21500000E-01 1.52040000E-02
S 8 1.000000
6.66500000E+03 -1.46000000E-04
1.00000000E+03 -1.15400000E-03
2.28000000E+02 -5.72500000E-03
6.47100000E+01 -2.33120000E-02
2.10600000E+01 -6.39550000E-02
7.49500000E+00 -1.49981000E-01
2.79700000E+00 -1.27262000E-01
5.21500000E-01 5.44529000E-01
S 1 1.000000
1.59600000E-01 1.00000000E+00
S 1 1.000000
4.69000000E-02 1.00000000E+00
P 3 1.000000
9.43900000E+00 3.81090000E-02
2.00200000E+00 2.09480000E-01
5.45600000E-01 5.08557000E-01
P 1 1.000000
1.51700000E-01 1.00000000E+00
P 1 1.000000
4.04100000E-02 1.00000000E+00
D 1 1.000000
5.50000000E-01 1.00000000E+00
D 1 1.000000
1.51000000E-01 1.00000000E+00
H 0
S 3 1.000000
1.30100000E+01 1.96850000E-02
1.96200000E+00 1.37977000E-01
4.44600000E-01 4.78148000E-01
S 1 1.000000
1.22000000E-01 1.00000000E+00
S 1 1.000000
2.97400000E-02 1.00000000E+00
P 1 1.000000
7.27000000E-01 1.00000000E+00
P 1 1.000000
1.41000000E-01 1.00000000E+00
H 0
S 3 1.000000
1.30100000E+01 1.96850000E-02
1.96200000E+00 1.37977000E-01
4.44600000E-01 4.78148000E-01
S 1 1.000000
1.22000000E-01 1.00000000E+00
S 1 1.000000
2.97400000E-02 1.00000000E+00
P 1 1.000000
7.27000000E-01 1.00000000E+00
P 1 1.000000
1.41000000E-01 1.00000000E+00
H 0
S 3 1.000000
1.30100000E+01 1.96850000E-02
1.96200000E+00 1.37977000E-01
4.44600000E-01 4.78148000E-01
S 1 1.000000
1.22000000E-01 1.00000000E+00
S 1 1.000000
2.97400000E-02 1.00000000E+00
P 1 1.000000
7.27000000E-01 1.00000000E+00
P 1 1.000000
1.41000000E-01 1.00000000E+00
O 0
S 8 1.000000
1.17200000E+04 7.10000000E-04
1.75900000E+03 5.47000000E-03
4.00800000E+02 2.78370000E-02
1.13700000E+02 1.04800000E-01
3.70300000E+01 2.83062000E-01
1.32700000E+01 4.48719000E-01
5.02500000E+00 2.70952000E-01
1.01300000E+00 1.54580000E-02
S 8 1.000000
1.17200000E+04 -1.60000000E-04
1.75900000E+03 -1.26300000E-03
4.00800000E+02 -6.26700000E-03
1.13700000E+02 -2.57160000E-02
3.70300000E+01 -7.09240000E-02
1.32700000E+01 -1.65411000E-01
5.02500000E+00 -1.16955000E-01
1.01300000E+00 5.57368000E-01
S 1 1.000000
3.02300000E-01 1.00000000E+00
S 1 1.000000
7.89600000E-02 1.00000000E+00
P 3 1.000000
1.77000000E+01 4.30180000E-02
3.85400000E+00 2.28913000E-01
1.04600000E+00 5.08728000E-01
P 1 1.000000
2.75300000E-01 1.00000000E+00
P 1 1.000000
6.85600000E-02 1.00000000E+00
D 1 1.000000
1.18500000E+00 1.00000000E+00
D 1 1.000000
3.32000000E-01 1.00000000E+00
$end
There are 33 shells and 73 basis functions
Total memory of 60000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 59808 MB
Warning: actual memory use might exceed 60000 MB
Total QAlloc Memory Limit 60000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) H ( 2) H ( 3) H ( 4)
H ( 2) 1.126696
H ( 3) 1.126696 1.768975
H ( 4) 1.126696 1.768975 1.768975
O ( 5) 1.332696 2.076926 2.076926 2.076926
A cutoff of 1.0D-14 yielded 561 shell pairs
There are 2777 function pairs ( 3099 Cartesian)
Smallest overlap matrix eigenvalue = 7.96E-04
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000006 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 17.000000 electrons
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
Hartree-Fock
using 4 threads for integral computing
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
Cycle Energy DIIS error
1 -114.5139760279 6.05e-02
2 -114.3161602124 1.32e-02
3 -114.3666835696 1.08e-02
4 -114.4271998347 6.53e-04
5 -114.4277164627 1.22e-04
6 -114.4277402393 4.05e-05
7 -114.4277422416 1.34e-05
8 -114.4277425123 2.50e-06
9 -114.4277425279 5.73e-07
10 -114.4277425287 1.36e-07
11 -114.4277425288 1.88e-08
12 -114.4277425288 3.22e-09 Convergence criterion met
SCF time: CPU 5.18s wall 2.00s
SCF energy in the final basis set = -114.4277425288
Total energy in the final basis set = -114.4277425288
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 59808MB of RAM…