I run job to optimize mecp geometry but i get an error after 42 step .
Here i attached my input and out put file error.
$molecule
0 1
N 0.6807794486 -0.1226677338 0.0000039061
N 1.5737813408 0.5281707925 -0.0000016035
O -0.2849281040 -0.8285143938 0.0000080401
O -1.6693720551 0.4634997555 -0.0000165743
$end
$rem
JOBTYPE opt
METHOD eom-ccsd
BASIS aug-cc-pvtz
EE_TRIPLETS [0,1]
EE_SINGLETS [1,0]
MEM_STATIC 5000
MEM_TOTAL 80000
XOPT_STATE_1 [1,2,0]
XOPT_STATE_2 [0,1,1]
GEOM_OPT_COORDS 0
XOPT_SEAM_ONLY true
SET_ITER 300
CCMAN2 true
GEOM_OPT_TOL_GRADIENT 100
$end
$opt
CONSTRAINT
stre 3 1 1.044
stre 1 2 1.21
ENDCONSTRAINT
$end
@@@
$molecule
READ
$end
$rem
JOBTYPE opt
METHOD eom-ccsd
BASIS aug-cc-pvtz
EE_TRIPLETS [0,1]
EE_SINGLETS [1,0]
XOPT_STATE_1 [1,2,0]
XOPT_STATE_2 [0,1,1]
GEOM_OPT_COORDS 0
GEOM_OPT_TOL_GRADIENT 100
$end
Here the error in out file
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
-259.27177340
1 -259.23460967 3.72e-02 7.26e-01
2 -259.27654633 4.19e-02 1.11e-01
3 -259.26723601 9.31e-03 5.13e-02
4 -259.27357556 6.34e-03 3.93e-02 Switched to DIIS steps.
5 -259.27653463 2.96e-03 1.32e-02
6 -259.27815543 1.62e-03 9.61e-03
7 -259.27930542 1.15e-03 9.78e-03
8 -259.27977916 4.74e-04 5.01e-03
9 -259.28007765 2.98e-04 2.53e-03
10 -259.28007811 4.54e-07 1.46e-03
11 -259.28011316 3.51e-05 8.25e-04
12 -259.28012616 1.30e-05 4.32e-04
13 -259.28011440 1.18e-05 9.56e-05
14 -259.28011963 5.23e-06 2.38e-05
15 -259.28011804 1.59e-06 8.43e-06
16 -259.28011759 4.55e-07 4.09e-06
17 -259.28011743 1.55e-07 5.27e-06
18 -259.28011532 2.12e-06 5.71e-06
19 -259.28011494 3.74e-07 3.87e-06
20 -259.28011448 4.64e-07 3.44e-06
21 -259.28011328 1.20e-06 4.54e-06
22 -259.28011382 5.44e-07 7.92e-06
23 -259.28011178 2.04e-06 1.05e-05
24 -259.28010820 3.58e-06 1.44e-05
25 -259.28009403 1.42e-05 2.04e-06
26 -259.28009469 6.57e-07 1.23e-05
27 -259.27992507 1.70e-04 1.33e-03
28 -259.27995298 2.79e-05 3.02e-04
29 -259.27996574 1.28e-05 1.14e-04
30 -259.27996990 4.15e-06 6.61e-05
31 -259.28004681 7.69e-05 7.76e-04
32 -259.28000101 4.58e-05 2.29e-04
33 -259.28000100 4.82e-09 3.42e-04
34 -259.27997016 3.08e-05 1.19e-05
35 -259.27996649 3.66e-06 1.34e-04
36 -259.27990174 6.48e-05 1.21e-04
37 -259.27974544 1.56e-04 6.11e-04
38 -259.27975643 1.10e-05 9.59e-05
39 -259.27978823 3.18e-05 2.32e-04
40 -259.27977036 1.79e-05 2.45e-05
41 -259.27979195 2.16e-05 2.00e-04
42 -259.27981930 2.73e-05 2.07e-04
43 -259.27981967 3.70e-07 6.11e-05
44 -259.27978802 3.16e-05 5.62e-06
45 -259.27976485 2.32e-05 2.29e-06
46 -259.27975882 6.03e-06 3.28e-06
47 -259.27975249 6.33e-06 7.04e-07
48 -259.27973518 1.73e-05 7.41e-07
49 -259.27970161 3.36e-05 1.09e-05
50 -259.27973408 3.25e-05 6.74e-05
51 -259.27984150 1.07e-04 4.55e-03
52 -259.27983339 8.12e-06 1.44e-04
53 -259.27985556 2.22e-05 1.08e-03
54 -259.27990037 4.48e-05 2.93e-03
55 -259.27969021 2.10e-04 5.31e-04
56 -259.27904490 6.45e-04 2.90e-03
57 -259.27988927 8.44e-04 3.09e-03
58 -259.27987911 1.02e-05 3.94e-03
59 -259.27932321 5.56e-04 1.06e-02
60 -259.27997061 6.47e-04 1.38e-02
61 -259.27999045 1.98e-05 4.65e-04
62 -259.28003658 4.61e-05 5.99e-04
63 -259.27978882 2.48e-04 5.63e-03
64 -259.27992537 1.37e-04 6.05e-03
65 -259.27988113 4.42e-05 1.62e-04
66 -259.27983249 4.86e-05 1.74e-04
67 -259.27966824 1.64e-04 8.93e-04
68 -259.27979509 1.27e-04 8.51e-04
69 -259.28001132 2.16e-04 1.01e-03
70 -259.27983219 1.79e-04 1.07e-03
71 -259.27933577 4.96e-04 3.14e-03
72 -259.27898227 3.53e-04 2.49e-03
73 -259.27810299 8.79e-04 7.30e-03
74 -259.27903252 9.30e-04 7.28e-03
75 -259.27892236 1.10e-04 9.98e-04
76 -259.27888626 3.61e-05 2.10e-05
77 -259.27948522 5.99e-04 5.99e-03
78 -259.27965209 1.67e-04 5.16e-05
79 -259.27978245 1.30e-04 5.31e-04
80 -259.27976705 1.54e-05 3.37e-04
81 -259.27958810 1.79e-04 6.86e-05
82 -259.27956459 2.35e-05 1.27e-04
83 -259.27984455 2.80e-04 8.57e-04
84 -259.27911464 7.30e-04 2.34e-03
85 -259.27976417 6.50e-04 3.27e-03
86 -259.27963041 1.34e-04 3.07e-04
87 -259.27985250 2.22e-04 1.33e-04
88 -259.27979225 6.02e-05 4.89e-03
89 -259.27986552 7.33e-05 1.71e-03
90 -259.27986633 8.20e-07 2.44e-03
91 -259.27985088 1.55e-05 1.05e-04
92 -259.27876763 1.08e-03 4.84e-03
93 -259.27989125 1.12e-03 4.19e-03
94 -259.27973473 1.57e-04 4.75e-03
95 -259.27981866 8.39e-05 1.88e-03
96 -259.27988073 6.21e-05 2.39e-03
97 -259.27987208 8.65e-06 2.19e-04
98 -259.27986234 9.74e-06 4.00e-04
99 -259.27986360 1.26e-06 1.16e-04
End of double precision
CCSD iterations did not converge.
CCSD calculation: CPU 1479.48 s wall 192.59 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/ao/dy_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dyy_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dzz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/fa_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/fb_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/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 >)
/rawmo/ao/fb_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/ke_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/lx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/ly_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/lz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/nucmm : ??? (std::vector<double, std::allocator >)
/rawmo/ao/px_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/py_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/pz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/ao/s_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/aobasis/b1 : ??? (libqints::basis_1e1c_cgto)
/rawmo/aobasis/bm : ??? (libqints::basis_1e1c_multipole)
/rawmo/aobasis/bsp : ??? (libqints::basis_1e2c_shellpair_cgto)
/rawmo/aobasis/bw1 : ??? (libqints::basis_1e1c_cgto)
/rawmo/aobasis/bx1 : ??? (libqints::basis_1e1c_cgto)
/rawmo/aobasis/charges : ??? (std::vector<double, std::allocator >)
/rawmo/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/c_o1b : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/c_o2b : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/c_v1b : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ej : 2.19e+02 (double)
/rawmo/hf/eka : -1.47e+01 (double)
/rawmo/hf/ekb : -1.47e+01 (double)
/rawmo/hf/energy : -2.58e+02 (double)
/rawmo/hf/f_o1o1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/hf/f_o1o2 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/hf/f_o1v1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/hf/f_o2o2 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/hf/f_o2v1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/hf/f_v1v1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/hf/fd_o1 : ??? (libtensor::expr::any_tensor<1ul, double>)
/rawmo/hf/fd_o2 : ??? (libtensor::expr::any_tensor<1ul, double>)
/rawmo/hf/fd_v1 : ??? (libtensor::expr::any_tensor<1ul, double>)
/rawmo/hf/frozen_core_energy : 9.59e+01 (double)
/rawmo/hf/ke_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ke_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ke_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ke_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ke_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ke_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/kin_energy : 0.00e+00 (double)
/rawmo/hf/nossa : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/nossb : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/nuc_attr_energy : 0.00e+00 (double)
/rawmo/hf/nuc_energy : 9.59e+01 (double)
/rawmo/hf/nvssa : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/nvssb : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/rawmo/hf/oe_o1 : ??? (libtensor::expr::any_tensor<1ul, double>)
/rawmo/hf/oe_o2 : ??? (libtensor::expr::any_tensor<1ul, double>)
/rawmo/hf/oe_v1 : ??? (libtensor::expr::any_tensor<1ul, double>)
/rawmo/hf/oemap_f : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/omap_o1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/omap_o2 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/omap_v1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/hf/total_energy : -2.58e+02 (double)
/rawmo/hf/unrestricted : false (bool)
/rawmo/prop/dx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dxx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dy_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dyy_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dz_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/dzz_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/ly_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/lz_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/nucmm : ??? (std::vector<double, std::allocator >)
/rawmo/prop/px_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/px_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/px_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/px_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/px_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/px_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/px_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/py_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/pz_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/prop/vpc_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/o1 : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/o1_a : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/o1_b : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/o2 : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/o2_a : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/o2_b : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/v1 : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/v1_a : ??? (libtensor::expr::bispace<1ul>)
/rawmo/spaces/v1_b : ??? (libtensor::expr::bispace<1ul>)
/rawmo/symmetry/ab_o1 : ??? (std::vector<bool, std::allocator >)
/rawmo/symmetry/ab_o2 : ??? (std::vector<bool, std::allocator >)
/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 ‘f2_oo_float’ is not known.
Please submit a crash report at Q-Chem Crash Reporter
Thank you