Hi
I am try to perform mecp calculation in between T0 to S1 states at ccsd level, but i faced some problem to run. here i attach my input and output file . please help , how to resolve this problem.
- List item input
$molecule
0 1
O 1.6711782353 0.4624361634 -0.0000000000
N -0.6749815586 -0.1200639725 0.0000000000
O 0.2871817001 -0.8298283662 -0.0000000000
N -1.5632997038 0.5374465509 -0.0000000000
$end
$rem
JOBTYPE opt
METHOD ccsd
BASIS 6-31g
MEM_STATIC 5000
MEM_TOTAL 20000
MECP_OPT true
MECP_METHODS mecp_direct
EE_SINGLETS [0,1]
XOPT_STATE_1 [1,2,0]
XOPT_STATE_2 [0,1,1]
GEOM_OPT_COORDS 0
CC_MAX_ITER 300
GEOM_OPT_MAX_CYCLES 100
SET_ITER 300
GEOM_OPT_COORDS 0
$end
- List item output
Please cite Q-Chem as follows:
“Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package”
J. Chem. Phys. 155, 084801 (2021)
https://doi.org/10.1063/5.0055522 (open access)
Q-Chem 6.0.0 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Thu May 25 18:19:43 2023
Host:
0
Scratch files written to /home/pradeep/software/qchem/scr/qchem26441//
Jul222 |scratch|qcdevops|jenkins|workspace|build_RNUM 7806
Processing $rem in /home/pradeep/software/qchem/config/preferences:
Processing $rem in /home/pradeep/.qchemrc:
Core orbitals will be frozen
!!!!
!!Warning*!!
!!Desired analytical derivatives not available!!
!!Finite difference job might take a long time!!
!!!!
!!********************************************!!
2-order derivative to be evaluated numerically with 1-order analytical derivatives
Checking the input file for inconsistencies… …done.
User input:
$molecule
0 1
O 1.6711782353 0.4624361634 -0.0000000000
N -0.6749815586 -0.1200639725 0.0000000000
O 0.2871817001 -0.8298283662 -0.0000000000
N -1.5632997038 0.5374465509 -0.0000000000
$end
$rem
JOBTYPE opt
METHOD ccsd
BASIS 6-31g
MEM_STATIC 5000
MEM_TOTAL 20000
MECP_OPT true
MECP_METHODS mecp_direct
EE_SINGLETS [0,1]
XOPT_STATE_1 [1,2,0]
XOPT_STATE_2 [0,1,1]
GEOM_OPT_COORDS 0
CC_MAX_ITER 300
GEOM_OPT_MAX_CYCLES 100
SET_ITER 300
GEOM_OPT_COORDS 0
$end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 O 1.6563012751 0.5138189904 -0.0000000000
2 N -0.6709833019 -0.1400301392 0.0000000000
3 O 0.3123982925 -0.8200921001 0.0000000000
4 N -1.5789590611 0.4900565503 -0.0000000000
Molecular Point Group Cs NOp = 2
Largest Abelian Subgroup Cs NOp = 2
Nuclear Repulsion Energy = 100.43098681 hartrees
There are 15 alpha and 15 beta electrons
Requested basis set is 6-31G
There are 12 shells and 36 basis functions
WARNING: MEM_STATIC is adjusted to be 2000 MB!
Total memory of 20000 MB is distributed as follows:
MEM_STATIC is set to 2000 MB
QALLOC/CCMAN JOB total memory use is 18000 MB
Warning: actual memory use might exceed 20000 MB
Total QAlloc Memory Limit 20000 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
STARTING GEOMETRY OPTIMIZER USING LIBOPT3
by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky
Initial Energy and Gradient Calculation
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 O 1.6563012751 0.5138189904 -0.0000000000
2 N -0.6709833019 -0.1400301392 0.0000000000
3 O 0.3123982925 -0.8200921001 0.0000000000
4 N -1.5789590611 0.4900565503 -0.0000000000
Molecular Point Group Cs NOp = 2
Largest Abelian Subgroup Cs NOp = 2
Nuclear Repulsion Energy = 100.43098681 hartrees
There are 15 alpha and 15 beta electrons
Distance Matrix (Angstroms)
O ( 1) N ( 2) O ( 3)
N ( 2) 2.417390
O ( 3) 1.893514 1.195627
N ( 4) 3.235348 1.105183 2.300809
Requested basis set is 6-31G
There are 12 shells and 36 basis functions
A cutoff of 1.0D-14 yielded 74 shell pairs
There are 710 function pairs
Smallest overlap matrix eigenvalue = 1.98E-03
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000082 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 30.000000 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 24 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 -258.7968171113 1.73e-01
2 -257.8557410705 4.03e-02
3 -258.0662270720 3.34e-02
4 -258.2084253655 7.50e-03
5 -258.2191476782 5.23e-03
6 -258.2248328262 9.43e-04
7 -258.2253705407 3.45e-04
8 -258.2254461378 1.91e-04
9 -258.2254752684 1.58e-04
10 -258.2255080140 1.36e-04
11 -258.2255838406 8.17e-05
12 -258.2256220013 1.92e-05
13 -258.2256227393 3.94e-06
14 -258.2256227519 2.17e-06
15 -258.2256227577 8.97e-07
16 -258.2256227588 2.55e-07
17 -258.2256227589 5.33e-08
18 -258.2256227589 1.29e-08
19 -258.2256227589 2.35e-09 Convergence criterion met
SCF time: CPU 25.05s wall 1.00s
SCF energy in the final basis set = -258.2256227589
Total energy in the final basis set = -258.2256227589
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 18000MB of RAM…
Calculation will run on 24 cores.
Alpha MOs, Restricted
– Occupied –
-20.708 -20.654 -15.884 -15.780 -1.679 -1.512 -1.219 -0.852
1 A’ 2 A’ 3 A’ 4 A’ 5 A’ 6 A’ 7 A’ 8 A’
-0.812 -0.808 -0.730 -0.549 -0.532 -0.524 -0.503
1 A" 9 A’ 10 A’ 2 A" 11 A’ 12 A’ 3 A"
– Virtual –
0.059 0.108 0.138 0.317 0.568 0.782 0.786 0.854
13 A’ 4 A" 14 A’ 15 A’ 16 A’ 5 A" 17 A’ 18 A’
0.934 0.960 0.978 1.037 1.134 1.180 1.238 1.269
19 A’ 6 A" 20 A’ 21 A’ 7 A" 22 A’ 23 A’ 8 A"
1.369 1.407 1.611 1.663 2.225
24 A’ 25 A’ 26 A’ 27 A’ 28 A’
Beta MOs, Restricted
– Occupied –
-20.708 -20.654 -15.884 -15.780 -1.679 -1.512 -1.219 -0.852
1 A’ 2 A’ 3 A’ 4 A’ 5 A’ 6 A’ 7 A’ 8 A’
-0.812 -0.808 -0.730 -0.549 -0.532 -0.524 -0.503
1 A" 9 A’ 10 A’ 2 A" 11 A’ 12 A’ 3 A"
– Virtual –
0.059 0.108 0.138 0.317 0.568 0.782 0.786 0.854
13 A’ 4 A" 14 A’ 15 A’ 16 A’ 5 A" 17 A’ 18 A’
0.934 0.960 0.978 1.037 1.134 1.180 1.238 1.269
19 A’ 6 A" 20 A’ 21 A’ 7 A" 22 A’ 23 A’ 8 A"
1.369 1.407 1.611 1.663 2.225
24 A’ 25 A’ 26 A’ 27 A’ 28 A’
Occupation and symmetry of molecular orbitals
Point group: Cs (2 irreducible representations).
A' A" All
All molecular orbitals:
- Alpha 28 8 36
- Beta 28 8 36
Alpha orbitals:
- Frozen occupied 4 0 4
- Active occupied 8 3 11
- Active virtual 16 5 21
- Frozen virtual 0 0 0
Beta orbitals:
- Frozen occupied 4 0 4
- Active occupied 8 3 11
- Active virtual 16 5 21
- Frozen virtual 0 0 0
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 6.21 s wall 0.27 s
MP2 amplitudes: CPU 0.03 s wall 0.02 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 300 1.00e-07 1.00e-05
Energy (a.u.) Ediff Tdiff Comment
-258.68881937
1 -258.64911065 3.97e-02 6.17e-01
2 -258.68302349 3.39e-02 1.12e-01
3 -258.67526986 7.75e-03 5.40e-02
4 -258.68093823 5.67e-03 4.51e-02 Switched to DIIS steps.
5 -258.68329610 2.36e-03 1.38e-02
6 -258.68398309 6.87e-04 5.23e-03
7 -258.68423916 2.56e-04 4.75e-03
8 -258.68443804 1.99e-04 2.98e-03
9 -258.68456183 1.24e-04 2.39e-03
10 -258.68454916 1.27e-05 6.01e-04
11 -258.68454976 5.99e-07 4.11e-04
12 -258.68455228 2.52e-06 2.05e-04
13 -258.68454803 4.26e-06 7.92e-05
14 -258.68455651 8.49e-06 6.38e-05
15 -258.68455427 2.24e-06 5.76e-05
16 -258.68455566 1.39e-06 4.69e-05
17 -258.68455530 3.64e-07 4.98e-05
18 -258.68455343 1.86e-06 6.22e-05
19 -258.68455436 9.26e-07 3.73e-05
20 -258.68455451 1.54e-07 1.95e-05
21 -258.68455464 1.26e-07 1.53e-05
22 -258.68455517 5.31e-07 9.60e-06
23 -258.68455472 4.49e-07 4.85e-06
24 -258.68455466 5.89e-08 4.13e-06
-258.68455466 CCSD T converged.
End of double precision
SCF energy = -258.22562276
MP2 energy = -258.68881937
CCSD correlation energy = -0.45893190
CCSD total energy = -258.68455466
CCSD T1^2 = 0.0224 T2^2 = 0.2061 Leading amplitudes:
Amplitude Orbitals with energies
0.0415 11 (A’) A → 14 (A’) A
-0.5318 0.1384
0.0415 11 (A’) B → 14 (A’) B
-0.5318 0.1384
-0.0398 12 (A’) A → 13 (A’) A
-0.5236 0.0585
-0.0398 12 (A’) B → 13 (A’) B
-0.5236 0.0585
Amplitude Orbitals with energies
-0.0736 11 (A’) A 11 (A’) B → 13 (A’) A 13 (A’) B
-0.5318 -0.5318 0.0585 0.0585
0.0736 11 (A’) A 11 (A’) B → 13 (A’) B 13 (A’) A
-0.5318 -0.5318 0.0585 0.0585
0.0736 11 (A’) B 11 (A’) A → 13 (A’) A 13 (A’) B
-0.5318 -0.5318 0.0585 0.0585
-0.0736 11 (A’) B 11 (A’) A → 13 (A’) B 13 (A’) A
-0.5318 -0.5318 0.0585 0.0585
Computing CCSD intermediates for later calculations in double precision
Finished.
Running a double precision version
CCSD Lambda amplitudes will be solved using DIIS.
Start Size MaxIter EConv LConv
3 7 300 1.00e-07 1.00e-05
Enorm Ldiff Comment
1 6.62e-02 3.00e-02
2 3.11e-02 9.78e-03
3 1.73e-02 1.28e-03
4 5.47e-03 2.88e-03 Switched to DIIS steps.
5 2.17e-03 1.53e-03
6 1.32e-03 8.19e-04
7 9.20e-04 6.27e-04
8 6.11e-04 5.95e-04
9 2.92e-04 5.87e-04
10 1.55e-04 2.44e-04
11 8.75e-05 9.03e-05
12 4.09e-05 3.95e-05
13 2.38e-05 1.38e-05
14 1.50e-05 4.03e-06
15 1.07e-05 2.47e-06
16 8.48e-06 4.16e-08
17 7.10e-06 2.78e-07
18 5.95e-06 8.23e-07
19 4.47e-06 1.30e-06
20 2.93e-06 1.92e-06
21 1.95e-06 1.18e-06
22 1.39e-06 7.61e-07
23 9.71e-07 3.38e-07
24 6.70e-07 2.21e-07
25 5.13e-07 3.78e-08
26 3.48e-07 3.13e-08
27 2.14e-07 4.72e-09
28 1.35e-07 6.11e-09
29 9.86e-08 2.60e-09
CCSD Lambda converged.
Computing density matrices in double precision…
Orbital response amplitudes will be solved using DIIS.
Start Size MaxIter EConv LConv
3 7 300 1.00e-06 1.00e-06
Enorm Ldiff Comment
1 1.13e-01 5.35e-02
2 2.12e-01 4.54e-02
3 4.89e-01 2.27e-01
4 3.93e-02 3.19e-01 Switched to DIIS steps.
5 3.74e-03 1.32e-02
6 1.12e-03 9.20e-04
7 3.91e-04 2.35e-04
8 2.35e-04 1.47e-05
9 1.64e-04 1.54e-05
10 9.98e-05 3.53e-05
11 4.42e-05 3.51e-05
12 2.51e-05 1.45e-05
13 8.64e-06 6.21e-07
14 1.54e-06 1.16e-06
15 5.05e-07 7.71e-08
Orbital response converged.
Computing density matrices… Done.
CCSD calculation: CPU 21.57 s wall 7.04 s
contents of the context
/canmo/ao/dx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dxx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/omap_o1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/omap_o2 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/omap_v1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/total_energy : -2.58e+02 (double)
/canmo/hf/unrestricted : 0 (bool)
/canmo/left_root_conv : 1 (bool)
/canmo/molecule/coords : ??? (arma::Mat)
/canmo/molecule/mass : ??? (arma::Col)
/canmo/mp2/d_ov : ??? (libtensor::expr::any_tensor<2ul, double>)
/canmo/mp2/energy : -4.63e-01 (double)
/canmo/mp2/t1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/canmo/mp2/t2 : ??? (libtensor::expr::any_tensor<4ul, double>)
/canmo/mp2/t_converged : 1 (bool)
/canmo/mp2/total_energy : -2.59e+02 (double)
/canmo/prop/dx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/canmo/spaces/v1 : ??? (libtensor::expr::bispace<1ul>)
/canmo/spaces/v1_a : ??? (libtensor::expr::bispace<1ul>)
/canmo/spaces/v1_b : ??? (libtensor::expr::bispace<1ul>)
/canmo/symmetry/ab_o1 : ??? (std::vector<bool, std::allocator >)
/canmo/symmetry/ab_o2 : ??? (std::vector<bool, std::allocator >)
/canmo/symmetry/ab_v1 : ??? (std::vector<bool, std::allocator >)
/canmo/symmetry/ib_o1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/ib_o2 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/ib_v1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/canmo/symmetry/pg/name : Cs (std::string)
/canmo/units/avogadro_number : 6.02e+23 (double)
/canmo/units/bohr_radius_in_m : 5.29e-11 (double)
/canmo_unsrt/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo_unsrt/hf/nossa : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/nossb : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/nvssa : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/nvssb : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/canmo_unsrt/hf/oemap_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/unrestricted : 0 (bool)
/canmo_unsrt/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/canmo_unsrt/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/canmo_unsrt/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/canmo_unsrt/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/canmo_unsrt/symmetry/pg/name : Cs (std::string)
/qcimport/1/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/qcimport/1/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/qcimport/1/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/1/hf/unrestricted : 0 (bool)
/qcimport/1/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/qcimport/1/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/qcimport/1/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/qcimport/1/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/1/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/qcimport/1/symmetry/pg/name : Cs (std::string)
/qcimport/2/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/qcimport/2/hf/nossa : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/nossb : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/nvssa : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/nvssb : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/qcimport/2/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/unrestricted : 0 (bool)
/qcimport/2/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/qcimport/2/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/qcimport/2/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/qcimport/2/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/qcimport/2/symmetry/pg/name : Cs (std::string)/ (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/c_v1b : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ej : 2.24e+02 (double)
/rawmo/hf/eka : -1.45e+01 (double)
/rawmo/hf/ekb : -1.45e+01 (double)
/rawmo/hf/energy : -2.58e+02 (double)
/rawmo/hf/f_o1o1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/symmetry/ab_v1 : ??? (std::vector<bool, std::allocator >)
/rawmo/symmetry/ib_o1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/ib_o2 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/ib_v1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/rawmo/symmetry/pg/name : Cs (std::string)
Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc600/qchem/ccman2/qchem/ccman2_main.C, line 26:
Key ‘r1_float’ is not known.
Please submit a crash report at Q-Chem Crash Reporter