I am attempting to carry out an IRC calculation in Z-matrix coordinates, as specified in section 9.7.1 of the 6.2 manual. This is accomplished with RPATH_COORDS = 2 in the $rem section. However, the calculation dies with the following error:
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
2 0.0000000 0.0000000 -0.0000090 0.0000090 -0.0000000 0.0000080
3 0.0000014 -0.0000030 -0.0000033 -0.0000033 0.0000040 0.0000021
7
1 0.0000000
2 -0.0000080
3 0.0000021
Max gradient component = 8.956E-06
RMS gradient = 4.064E-06
Gradient time: CPU 66.10 s wall 3.20 s
------------------------------------------------------------------------
Reaction path following. The coordinates are z-matrix
Step 1 E= -1603.289061 |G|= 0.000019 S_lin= 0.0000 S_tot= 0.0000
------------------------------------------------------------------------
IRC -- neg. force constant = -4.316797616690993E-003
IRC -- max trans/rot const = 3.328729052861884E-004
First IRC step, with rxn. path sign = 1
Q-Chem fatal error occurred in module 0, line 122:
First_IRC_step: Illegal value of coordinates
Below you’ll find the full input and output (with authors and multipoles trimmed to fit the character limit).
Input:
$comment
Frequency calculation on TS. (Optimized in another job...)
$end
$molecule
0 1
Fe
C 1 rFeC_Head
X1 1 rFeC_Legs 2 a_90
C 1 rFeC_Legs 2 a_CH_CL 3 d_90
C 1 rFeC_Legs 2 a_nCH_CL 3 d_90
X2 1 rFeO_Legs 2 a_90 3 d_0
O 1 rFeO_Head 2 a_0 3 d_0
O 1 rFeO_Legs 7 a_OL_Fe_OH 6 d_90
O 1 rFeO_Legs 7 a_nOL_Fe_OH 6 d_90
rFeC_Head = 1.85674
rFeC_Legs = 1.85118
rFeO_Head = 2.99827
rFeO_Legs = 2.98752
a_nCH_CL = -108.48350
a_CH_CL = 108.48350
a_nOL_Fe_OH = -105.21160
a_OL_Fe_OH = 105.21160
a_0 = 0.00000
a_90 = 90.00000
d_0 = 0.00000
d_90 = 90.00000
$end
$rem
JOBTYPE FREQ
METHOD wB97M-V
UNRESTRICTED FALSE
BASIS PCSEG-1
SYMMETRY FALSE
SYM_IGNORE TRUE
GEN_SCFMAN TRUE
SCF_ALGORITHM DIIS_GDM
SCF_CONVERGENCE 8
MAX_SCF_CYCLES 200
THRESH 14
MEM_STATIC 500
MEM_TOTAL 32000
$end
@@@
$comment
IRC connecting the two structures.
$end
$molecule
0 1
Fe
C 1 rFeC_Head
X1 1 rFeC_Legs 2 a_90
C 1 rFeC_Legs 2 a_CH_CL 3 d_90
C 1 rFeC_Legs 2 a_nCH_CL 3 d_90
X2 1 rFeO_Legs 2 a_90 3 d_0
O 1 rFeO_Head 2 a_0 3 d_0
O 1 rFeO_Legs 7 a_OL_Fe_OH 6 d_90
O 1 rFeO_Legs 7 a_nOL_Fe_OH 6 d_90
rFeC_Head = 1.85674
rFeC_Legs = 1.85118
rFeO_Head = 2.99827
rFeO_Legs = 2.98752
a_nCH_CL = -108.48350
a_CH_CL = 108.48350
a_nOL_Fe_OH = -105.21160
a_OL_Fe_OH = 105.21160
a_0 = 0.00000
a_90 = 90.00000
d_0 = 0.00000
d_90 = 90.00000
$end
$rem
JOBTYPE RPATH
METHOD wB97M-V
UNRESTRICTED FALSE
BASIS PCSEG-1
SYMMETRY FALSE
SYM_IGNORE TRUE
GEN_SCFMAN TRUE
SCF_ALGORITHM DIIS_GDM
SCF_CONVERGENCE 8
SCF_GUESS READ
MAX_SCF_CYCLES 2000
GEOM_OPT_HESSIAN READ
RPATH_COORDS 2
RPATH_MAX_CYCLES 200
RPATH_TOL_DISPLACEMENT 500
RPATH_PRINT 10
GUI 2
THRESH 14
MEM_STATIC 500
MEM_TOTAL 32000
$end
Output
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 6.1 (devel), Q-Chem, Inc., Pleasanton, CA (2022)
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Frequency calculation on it.
$end
$molecule
0 1
Fe
C 1 rFeC_Head
X1 1 rFeC_Legs 2 a_90
C 1 rFeC_Legs 2 a_CH_CL 3 d_90
C 1 rFeC_Legs 2 a_nCH_CL 3 d_90
X2 1 rFeO_Legs 2 a_90 3 d_0
O 1 rFeO_Head 2 a_0 3 d_0
O 1 rFeO_Legs 7 a_OL_Fe_OH 6 d_90
O 1 rFeO_Legs 7 a_nOL_Fe_OH 6 d_90
rFeC_Head = 1.85674
rFeC_Legs = 1.85118
rFeO_Head = 2.99827
rFeO_Legs = 2.98752
a_nCH_CL = -108.48350
a_CH_CL = 108.48350
a_nOL_Fe_OH = -105.21160
a_OL_Fe_OH = 105.21160
a_0 = 0.00000
a_90 = 90.00000
d_0 = 0.00000
d_90 = 90.00000
$end
$rem
JOBTYPE FREQ
METHOD wB97M-V
UNRESTRICTED FALSE
BASIS PCSEG-1
SYMMETRY FALSE
SYM_IGNORE TRUE
GEN_SCFMAN TRUE
SCF_ALGORITHM DIIS_GDM
SCF_CONVERGENCE 8
MAX_SCF_CYCLES 200
MAX_SCF_CYCLES 2000
THRESH 14
MEM_STATIC 500
MEM_TOTAL 32000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Fe 0.0000000000 0.0000000000 0.0000000000
2 C 0.0000000000 0.0000000000 1.8567400000
3 C 0.0000000000 -1.7556868669 -0.5868824567
4 C -0.0000000000 1.7556868669 -0.5868824567
5 O 0.0000000000 0.0000000000 2.9982700000
6 O 0.0000000000 -2.8828474339 -0.7838790871
7 O -0.0000000000 2.8828474339 -0.7838790871
----------------------------------------------------------------
Nuclear Repulsion Energy = 385.56084442 hartrees
There are 34 alpha and 34 beta electrons
Requested basis set is pcseg-1
There are 47 shells and 115 basis functions
Total QAlloc Memory Limit 32000 MB
Mega-Array Size 489 MB
MEM_STATIC part 500 MB
Distance Matrix (Angstroms)
Fe( 1) C ( 2) C ( 3) C ( 4) O ( 5) O ( 6)
C ( 2) 1.856740
C ( 3) 1.851180 3.008941
C ( 4) 1.851180 3.008941 3.511374
O ( 5) 2.998270 1.141530 3.991961 3.991961
O ( 6) 2.987520 3.909435 1.144246 4.642716 4.755572
O ( 7) 2.987520 3.909435 4.642716 1.144246 4.755572 5.765695
A cutoff of 1.0D-14 yielded 1020 shell pairs
There are 6284 function pairs ( 7565 Cartesian)
Smallest overlap matrix eigenvalue = 6.32E-03
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 68.000000 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
-----------------------------------------------------------------------
Exchange: 0.1500 Hartree-Fock + 1.0000 wB97M-V + LR-HF
Correlation: 1.0000 wB97M-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
using 32 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, GDM
SCF converges when RMS gradient is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -1603.9852374029 7.89e-02
2 -1602.9299958280 1.61e-02
3 -1597.1826902850 6.63e-02
4 -1603.1172321944 1.10e-02
5 -1603.2523387081 2.44e-03 Done DIIS. Switching to GDM
---------------------------------------
Cycle Energy RMS Gradient
---------------------------------------
1 -1603.2523387081 3.38e-02 Normal BFGS step
2 -1603.2431135474 6.83e-02 Line search: overstep
3 -1603.2599596578 2.21e-02 Normal BFGS step
4 -1603.2597165902 5.94e-02 Line search: overstep
5 -1603.2618854233 3.17e-02 Normal BFGS step
6 -1603.2666877931 2.38e-02 Normal BFGS step
7 -1603.2708571972 2.09e-02 Normal BFGS step
8 -1603.2765658446 3.73e-02 Normal BFGS step
9 -1603.2815936666 2.50e-02 Normal BFGS step
10 -1603.2875115885 1.13e-02 Normal BFGS step
11 -1603.2883917446 1.09e-02 Normal BFGS step
12 -1603.2889452516 2.86e-03 Normal BFGS step
13 -1603.2890324357 2.01e-03 Normal BFGS step
14 -1603.2890545413 1.63e-03 Normal BFGS step
15 -1603.2890590967 4.33e-04 Normal BFGS step
16 -1603.2890602614 2.88e-04 Normal BFGS step
17 -1603.2890606168 1.27e-04 Normal BFGS step
18 -1603.2890607169 1.27e-04 Normal BFGS step
19 -1603.2890607455 4.19e-05 Normal BFGS step
20 -1603.2890607532 1.63e-05 Normal BFGS step
21 -1603.2890607548 7.11e-06 Normal BFGS step
22 -1603.2890607550 2.79e-06 Normal BFGS step
23 -1603.2890607550 1.08e-06 Normal BFGS step
24 -1603.2890607550 4.47e-07 Normal BFGS step
25 -1603.2890607550 2.23e-07 Normal BFGS step
26 -1603.2890607550 8.83e-08 Normal BFGS step
27 -1603.2890607550 1.17e-08 Normal BFGS step
28 -1603.2890607550 5.50e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 1312.74s wall 50.00s
SCF energy in the final basis set = -1603.2890607550
Total energy in the final basis set = -1603.2890607550
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
******** -30.2116 -26.0147 -26.0110 -25.9874 -19.4309 -19.4168 -19.4168
-10.4839 -10.4718 -10.4718 -3.5750 -2.3498 -2.3473 -2.3146 -1.2949
-1.2795 -1.2794 -0.7087 -0.6929 -0.6867 -0.5983 -0.5910 -0.5892
-0.5764 -0.5732 -0.5728 -0.5718 -0.5596 -0.5394 -0.3981 -0.3632
-0.3390 -0.2992
-- Virtual --
-0.0229 -0.0181 0.0696 0.0722 0.0761 0.0890 0.0944 0.1011
0.2466 0.2816 0.3041 0.3085 0.4248 0.4533 0.4857 0.4987
0.5010 0.5214 0.5369 0.5560 0.5933 0.6919 0.7076 0.7191
0.7218 0.7679 0.7909 0.8046 0.8090 0.8318 0.8908 1.0110
1.0156 1.0268 1.0285 1.0299 1.0728 1.0903 1.1465 1.2334
1.3291 1.6523 1.6633 1.6687 1.6694 1.6694 1.6777 1.6932
1.7183 1.7711 1.8114 1.8149 1.8386 1.8406 1.9133 1.9268
2.3320 2.3342 2.3445 2.3452 2.3464 2.3472 2.6171 2.6362
2.6569 2.9103 2.9194 2.9212 2.9410 2.9755 2.9886 3.2704
3.3035 3.3219 4.0074 4.0108 4.0384 4.0458 4.0948 4.2029
4.2292
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 Fe -0.304076
2 C 0.287190
3 C 0.238545
4 C 0.238545
5 O -0.148713
6 O -0.155745
7 O -0.155745
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Calculating MO derivatives via CPSCF
1 0 24 0.0572420
2 0 24 0.0210925
3 0 24 0.0082880
4 0 24 0.0047557
5 0 24 0.0030858
6 0 24 0.0005978
7 0 24 0.0000770
8 9 15 0.0000101
9 20 4 0.0000014
10 24 0 0.0000002 Converged
Polarizability Matrix (a.u.)
1 2 3
1 -33.9135482 0.0000000 -0.0000000
2 0.0000000-101.2404509 0.0000000
3 -0.0000000 0.0000000 -71.7587828
Calculating analytic Hessian of the SCF energy
Direct stationary perturbation theory relativistic correction:
rels = 4.907519189375
relv = -17.041773447204
rel2e = 0.000000000000
E_rel = -12.134254257829
**********************************************************************
** **
** VIBRATIONAL ANALYSIS **
** -------------------- **
** **
** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES **
** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) **
** INFRARED INTENSITIES (KM/MOL) **
** **
**********************************************************************
Mode: 1 2 3
Frequency: -77.25 77.55 82.92
Force Cnst: 0.0624 0.0586 0.0928
Red. Mass: 17.7469 16.5303 22.9146
IR Active: YES YES YES
IR Intens: 0.586 0.295 4.946
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
Fe 0.000 -0.000 -0.257 0.000 -0.160 0.000 0.418 0.000 0.000
C 0.000 0.000 -0.271 0.000 0.207 0.000 0.119 -0.000 0.000
C -0.000 -0.160 0.223 -0.000 -0.117 -0.159 -0.015 0.000 0.000
C -0.000 0.160 0.223 -0.000 -0.117 0.159 -0.015 0.000 -0.000
O -0.000 0.000 -0.276 -0.000 0.729 0.000 -0.364 -0.000 0.000
O -0.000 -0.208 0.523 -0.000 -0.075 -0.394 -0.582 0.000 0.000
O -0.000 0.208 0.523 -0.000 -0.075 0.394 -0.582 0.000 -0.000
TransDip 0.000 -0.000 0.025 0.000 -0.017 -0.000 0.071 0.000 -0.000
Mode: 4 5 6
Frequency: 265.50 284.91 340.16
Force Cnst: 0.5299 0.6069 0.8930
Red. Mass: 12.7599 12.6899 13.0982
IR Active: YES YES YES
IR Intens: 6.127 0.000 5.154
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
Fe 0.009 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.082 -0.000
C 0.714 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.447 0.000
C -0.388 0.000 -0.000 -0.643 -0.000 0.000 -0.000 0.196 -0.508
C -0.388 0.000 0.000 0.643 -0.000 -0.000 0.000 0.196 0.508
O -0.350 0.000 0.000 0.000 -0.000 0.000 0.000 0.218 0.000
O 0.183 -0.000 -0.000 0.294 -0.000 -0.000 0.000 0.055 0.271
O 0.183 -0.000 -0.000 -0.294 0.000 0.000 -0.000 0.055 -0.271
TransDip 0.079 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.073 0.000
Mode: 7 8 9
Frequency: 375.66 413.91 417.04
Force Cnst: 1.1122 1.4876 1.4474
Red. Mass: 13.3762 14.7381 14.1243
IR Active: YES YES YES
IR Intens: 15.709 0.091 0.041
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
Fe 0.000 0.000 -0.010 -0.000 0.000 -0.151 -0.201 -0.000 0.000
C -0.000 0.000 0.030 0.000 -0.000 0.500 0.566 -0.000 -0.000
C -0.000 -0.383 0.426 0.000 -0.171 -0.343 0.525 0.000 0.000
C -0.000 0.383 0.426 0.000 0.171 -0.343 0.525 -0.000 0.000
O 0.000 -0.000 0.021 -0.000 0.000 0.529 -0.192 0.000 -0.000
O 0.000 -0.258 -0.324 -0.000 -0.268 0.070 -0.159 0.000 -0.000
O 0.000 0.258 -0.324 -0.000 0.268 0.070 -0.159 -0.000 -0.000
TransDip -0.000 -0.000 0.127 -0.000 -0.000 0.010 -0.007 0.000 -0.000
Mode: 10 11 12
Frequency: 459.41 471.13 497.81
Force Cnst: 2.1896 2.3401 2.0500
Red. Mass: 17.6080 17.8941 14.0401
IR Active: YES YES YES
IR Intens: 94.366 95.198 54.832
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
Fe 0.000 0.000 0.309 -0.000 0.325 -0.000 -0.000 -0.194 0.000
C -0.000 0.000 -0.334 0.000 0.239 0.000 0.000 0.840 0.000
C -0.000 -0.239 -0.404 0.000 -0.304 -0.411 0.000 0.130 -0.252
C -0.000 0.239 -0.404 0.000 -0.304 0.411 0.000 0.130 0.252
O 0.000 -0.000 -0.327 -0.000 -0.074 0.000 -0.000 -0.270 0.000
O 0.000 -0.346 0.051 -0.000 -0.393 0.016 -0.000 0.062 0.089
O 0.000 0.346 0.051 -0.000 -0.393 -0.016 -0.000 0.062 -0.089
TransDip 0.000 -0.000 -0.311 -0.000 -0.312 0.000 0.000 0.237 -0.000
Mode: 13 14 15
Frequency: 2095.19 2115.41 2193.46
Force Cnst: 34.7061 35.3213 37.7901
Red. Mass: 13.4186 13.3967 13.3311
IR Active: YES YES YES
IR Intens: 2228.434 1064.626 47.724
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
Fe 0.000 -0.002 0.000 0.000 0.000 -0.003 0.000 -0.000 0.003
C -0.000 -0.006 -0.000 0.000 -0.000 0.617 0.000 0.000 0.519
C -0.000 0.558 0.106 -0.000 0.362 0.062 0.000 -0.436 -0.093
C -0.000 0.558 -0.106 0.000 -0.362 0.062 -0.000 0.436 -0.093
O 0.000 0.002 0.000 -0.000 0.000 -0.457 -0.000 -0.000 -0.372
O 0.000 -0.415 -0.076 -0.000 -0.261 -0.044 -0.000 0.307 0.056
O 0.000 -0.415 0.076 -0.000 0.261 -0.044 -0.000 -0.307 0.056
TransDip -0.000 1.512 -0.000 0.000 0.000 1.045 0.000 -0.000 0.221
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
This Molecule has 1 Imaginary Frequencies
Zero point vibrational energy: 14.424 kcal/mol
Atom 1 Element Fe Has Mass 55.93490
Atom 2 Element C Has Mass 12.00000
Atom 3 Element C Has Mass 12.00000
Atom 4 Element C Has Mass 12.00000
Atom 5 Element O Has Mass 15.99491
Atom 6 Element O Has Mass 15.99491
Atom 7 Element O Has Mass 15.99491
Molecular Mass: 139.919630 amu
Principal axes and moments of inertia in amu*Bohr^2:
1 2 3
Eigenvalues -- 736.27790 1213.58984 1949.86774
X 0.00000 0.00000 1.00000
Y 1.00000 0.00000 0.00000
Z 0.00000 1.00000 0.00000
Rotational Symmetry Number is 1
The Molecule is an Asymmetric Top
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.889 kcal/mol
Vibrational Enthalpy: 17.233 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 40.719 cal/mol.K
Rotational Entropy: 28.945 cal/mol.K
Vibrational Entropy: 17.153 cal/mol.K
Total Enthalpy: 19.603 kcal/mol
Total Entropy: 86.818 cal/mol.K
Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1
QRRHO-Vib. Enthalpy: 16.779 kcal/mol
QRRHO-Vib. Entropy: 16.025 cal/mol.K
QRRHO-Total Enthalpy: 19.148 kcal/mol
QRRHO-Total Entropy: 85.690 cal/mol.K
Total job time: 245.54s(wall), 7204.69s(cpu)
Tue Jun 11 07:12:04 2024
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
User input: 2 of 2
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 6.1 (devel), Q-Chem, Inc., Pleasanton, CA (2022)
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
IRC connecting the two structures.
$end
$molecule
0 1
Fe
C 1 rFeC_Head
X1 1 rFeC_Legs 2 a_90
C 1 rFeC_Legs 2 a_CH_CL 3 d_90
C 1 rFeC_Legs 2 a_nCH_CL 3 d_90
X2 1 rFeO_Legs 2 a_90 3 d_0
O 1 rFeO_Head 2 a_0 3 d_0
O 1 rFeO_Legs 7 a_OL_Fe_OH 6 d_90
O 1 rFeO_Legs 7 a_nOL_Fe_OH 6 d_90
rFeC_Head = 1.85674
rFeC_Legs = 1.85118
rFeO_Head = 2.99827
rFeO_Legs = 2.98752
a_nCH_CL = -108.48350
a_CH_CL = 108.48350
a_nOL_Fe_OH = -105.21160
a_OL_Fe_OH = 105.21160
a_0 = 0.00000
a_90 = 90.00000
d_0 = 0.00000
d_90 = 90.00000
$end
$rem
JOBTYPE RPATH
METHOD wB97M-V
UNRESTRICTED FALSE
BASIS PCSEG-1
SYMMETRY FALSE
SYM_IGNORE TRUE
GEN_SCFMAN TRUE
SCF_ALGORITHM DIIS_GDM
SCF_CONVERGENCE 8
SCF_GUESS READ
MAX_SCF_CYCLES 2000
GEOM_OPT_HESSIAN READ
RPATH_COORDS 2
RPATH_MAX_CYCLES 200
RPATH_TOL_DISPLACEMENT 500
RPATH_PRINT 10
GUI 2
THRESH 14
MEM_STATIC 500
MEM_TOTAL 32000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Fe 0.0000000000 0.0000000000 0.0000000000
2 C 0.0000000000 0.0000000000 1.8567400000
3 C 0.0000000000 -1.7556868669 -0.5868824567
4 C -0.0000000000 1.7556868669 -0.5868824567
5 O 0.0000000000 0.0000000000 2.9982700000
6 O 0.0000000000 -2.8828474339 -0.7838790871
7 O -0.0000000000 2.8828474339 -0.7838790871
----------------------------------------------------------------
Nuclear Repulsion Energy = 385.56084442 hartrees
There are 34 alpha and 34 beta electrons
Requested basis set is pcseg-1
There are 47 shells and 115 basis functions
Total QAlloc Memory Limit 32000 MB
Mega-Array Size 489 MB
MEM_STATIC part 500 MB
Starting direction for rxn path = 1
Distance Matrix (Angstroms)
Fe( 1) C ( 2) C ( 3) C ( 4) O ( 5) O ( 6)
C ( 2) 1.856740
C ( 3) 1.851180 3.008941
C ( 4) 1.851180 3.008941 3.511374
O ( 5) 2.998270 1.141530 3.991961 3.991961
O ( 6) 2.987520 3.909435 1.144246 4.642716 4.755572
O ( 7) 2.987520 3.909435 4.642716 1.144246 4.755572 5.765695
A cutoff of 1.0D-14 yielded 1020 shell pairs
There are 6284 function pairs ( 7565 Cartesian)
Smallest overlap matrix eigenvalue = 6.32E-03
Scale SEOQF with 1.000000e+00/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000007 hartrees
Guess MOs from SCF MO coefficient file
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
Exchange: 0.1500 Hartree-Fock + 1.0000 wB97M-V + LR-HF
Correlation: 1.0000 wB97M-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
using 32 threads for integral computing
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OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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A restricted SCF calculation will be
performed using DIIS, GDM
SCF converges when RMS gradient is below 1.0e-08
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Cycle Energy DIIS error
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1 -1603.2890607580 4.45e-10
2 -1603.2890607580 1.31e-09 Done DIIS. Switching to GDM
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Cycle Energy RMS Gradient
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1 -1603.2890607580 4.09e-08 Normal BFGS step
2 -1603.2890607580 1.40e-07 Normal BFGS step
3 -1603.2890607580 4.51e-09 Convergence criterion met
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SCF time: CPU 199.47s wall 8.00s
SCF energy in the final basis set = -1603.2890607580
Total energy in the final basis set = -1603.2890607580
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Orbital Energies (a.u.)
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Alpha MOs
-- Occupied --
******** -30.2116 -26.0147 -26.0110 -25.9874 -19.4309 -19.4168 -19.4168
-10.4839 -10.4718 -10.4718 -3.5750 -2.3498 -2.3473 -2.3146 -1.2949
-1.2795 -1.2794 -0.7087 -0.6929 -0.6867 -0.5983 -0.5910 -0.5892
-0.5764 -0.5732 -0.5728 -0.5718 -0.5596 -0.5394 -0.3981 -0.3632
-0.3390 -0.2992
-- Virtual --
-0.0229 -0.0181 0.0696 0.0722 0.0761 0.0890 0.0944 0.1011
0.2466 0.2816 0.3041 0.3085 0.4248 0.4533 0.4857 0.4987
0.5010 0.5214 0.5369 0.5560 0.5933 0.6919 0.7076 0.7191
0.7218 0.7679 0.7909 0.8046 0.8090 0.8318 0.8908 1.0110
1.0156 1.0268 1.0285 1.0299 1.0728 1.0903 1.1465 1.2334
1.3291 1.6523 1.6633 1.6687 1.6694 1.6694 1.6777 1.6932
1.7183 1.7711 1.8114 1.8149 1.8386 1.8406 1.9133 1.9268
2.3320 2.3342 2.3445 2.3452 2.3464 2.3472 2.6171 2.6362
2.6569 2.9103 2.9194 2.9212 2.9410 2.9755 2.9886 3.2704
3.3035 3.3219 4.0074 4.0108 4.0384 4.0458 4.0948 4.2029
4.2292
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Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
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1 Fe -0.304076
2 C 0.287190
3 C 0.238545
4 C 0.238545
5 O -0.148713
6 O -0.155745
7 O -0.155745
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Sum of atomic charges = 0.000000
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
2 0.0000000 0.0000000 -0.0000090 0.0000090 -0.0000000 0.0000080
3 0.0000014 -0.0000030 -0.0000033 -0.0000033 0.0000040 0.0000021
7
1 0.0000000
2 -0.0000080
3 0.0000021
Max gradient component = 8.956E-06
RMS gradient = 4.064E-06
Gradient time: CPU 66.10 s wall 3.20 s
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Reaction path following. The coordinates are z-matrix
Step 1 E= -1603.289061 |G|= 0.000019 S_lin= 0.0000 S_tot= 0.0000
------------------------------------------------------------------------
IRC -- neg. force constant = -4.316797616690993E-003
IRC -- max trans/rot const = 3.328729052861884E-004
First IRC step, with rxn. path sign = 1
Q-Chem fatal error occurred in module 0, line 122:
First_IRC_step: Illegal value of coordinates