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example.out
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Running Job 1 of 1 opt.in
qchem opt.in_23669.0 /tmp/slurmtmp.22983341/scratch/opt/ 1
/usr/local/qchem/4.4.1-openmp/exe/qcprog.exe_s opt.in_23669.0 /tmp/slurmtmp.22983341/scratch/opt/
Check license passed
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 4.4, Q-Chem, Inc., Pleasanton, CA (2016)
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, F.Rob,
R. Z. Khaliullin, T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee,
R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
B. Austin, S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist,
K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang,
Y. Chen, S. H. Chien, K. D. Closser, M. P. Coons, D. L. Crittenden,
S. Dasgupta, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi,
R. G. Edgar, P.-T. Fang, S. Fatehi, Q. Feng, L. Fusti-Molnar,
A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein,
Z. C. Holden, K. Hui, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev,
Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov,
T. Kowalczyk, C. M. Krauter, A. Kunitsa, K. U. Lao, A. Laurent,
K. V. Lawler, D. Lefrancois, S. Lehtola, S. V. Levchenko, C. Y. Lin,
Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar,
S. F. Manzer, S.-P. Mao, Y. Mao, N. Mardirossian, A. V. Marenich,
L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, J.-M. Mewes,
A. F. Morrison, K. Nanda, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill,
J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser,
A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev,
S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein,
D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov,
T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams,
V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang,
Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer,
W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt,
H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney,
C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld,
V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis,
J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata,
G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek,
A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair,
D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz,
N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 4.4.1 for Intel X86 Linux
Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler).
http://arma.sourceforge.net/
Q-Chem begins on Thu Jan 12 10:26:43 2023
Host:
0
Scratch files written to /tmp/slurmtmp.22983341/scratch/opt//
Oct2916 21813_ 22044 22042 3297
Processing $rem in /usr/local/qchem/4.4.1-openmp/config/preferences.
MEM_TOTAL 4000
The previous job contains 0 fragments, simply inherited here
Symmetry turned off for PCM calculation
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
read opt.txt
$end
$rem
jobtype opt
exchange OmegaB97X-D
correlation none
BASIS 6-31++G(d,p)
incdft false
scf_convergence 8
thresh 14
geom_opt_maxcyc 500
max_scf_cycles 5000
mem_static 4000
mem_total 42000
molden_format false
print_general_basis false
print_orbitals false
solvent_method pcm
$end
$pcm
Theory CPCM
Method SWIG
Solver Inversion
HeavyPoints 194
HPoints 194
Radii Bondi
vdwScale 1.2
$end
$solvent
Dielectric 78.4
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 N 5.7016806000 0.7081535000 -1.0133159000
2 C 5.6751903000 -0.3896435000 -1.8087929000
3 N 4.4208212000 -0.7058248000 -2.2288512000
4 C 3.6526476000 0.2418966000 -1.6627618000
5 C 2.2782861000 0.4372332000 -1.7293538000
6 N 1.4375221000 -0.4193548000 -2.4763556000
7 N 1.7586859000 1.4977959000 -1.0413096000
8 C 2.5590660000 2.3405444000 -0.3117340000
9 N 3.9104866000 2.1381340000 -0.2539516000
10 C 4.4216002000 1.0863271000 -0.9366388000
11 H 6.5317529000 1.1534647000 -0.5633679000
12 H 6.5567040000 -0.9551436000 -2.0798943000
13 H 1.8252985000 -1.2221281000 -2.9927848000
14 H 0.4227724000 -0.2466084000 -2.5119314000
15 H 2.1174637000 3.1702244000 0.2226159000
----------------------------------------------------------------
Nuclear Repulsion Energy = 500.9514255459 hartrees
There are 36 alpha and 35 beta electrons
Requested basis set is 6-31++G(d,p)
There are 70 shells and 220 basis functions
Total QAlloc Memory Limit 42000 MB
Mega-Array Size 3911 MB
MEM_STATIC part 4000 MB
Discretize the solute cavity surface with Lebedev spheres
Using 194 Lebedev grid points for each H atom
Using 194 Lebedev grid points for other atoms
Atomic van der Waals radii will be scaled by 1.20
Serial switch compute.
Remove points where switching function is < 1.0e-08
Keep 1300 surface tesserae and discard 1610 interior tesserae
Molecular Surface Area = 160.065 Angst**2
A cutoff of 1.0D-14 yielded 2296 shell pairs
There are 23649 function pairs
-------------------------------------------------------
OpenMP Integral Computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
Integral Job Info:
Integral job number is 11
Integral operator is 1
short-range coefficients 22203600
long-range coefficients 100000000
Omega coefficients 200
if combine SR and LR in K 1
Integral screening is 0
Integral computing path is 2
max size of driver memory is 800000
size of driver memory is 593474
size of scratch memory is 2260544
max col of scratch BK array 1296
max len of scratch array in speh3 155
max len of scratch index in speh4 18
max int batch size is 520
min int batch size is 52
fixed nKL is 52
max L of basis functions is 2
order of int derivative is 0
number of shells is 70
number of basis is 220
number of cartesian basis is 220
number of contracted shell pairs 2296
number of primitive shell pairs 7293
maxK2 (contraction) of shell pair 36
max number of K2 of shell pair 1
max number of CS2 of shell pair 224
max number of PS2 of shell pair 1344
mem total for path MDJ 54904
-------------------------------------------------------
Smallest overlap matrix eigenvalue = 3.69E-06
Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000067 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
Long-range K will be added via erf
Coulomb attenuation parameter = 0.2 bohr**(-1)
An unrestricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Polarizable Continuum solvation model will be applied
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-1 standard quadrature grid
Dispersion: Grimme D
SCF converges when DIIS error is below 1.0E-08
using 12 threads for integral computing
using 12 threads for integral computing
K construction time: CPU 1.80 s wall 0.17 s
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -470.3071999816 4.95E-02
Time req'd to invert C: 1.12 s (CPU) 0.30 s (wall)
K construction time: CPU 7.57 s wall 0.63 s
2 -467.0850850627 4.80E-03
K construction time: CPU 7.51 s wall 0.63 s
3 -467.1252560491 4.86E-03
K construction time: CPU 7.45 s wall 0.62 s
4 -467.2422559936 5.52E-04
K construction time: CPU 7.34 s wall 0.61 s
5 -467.2442472408 2.98E-04
K construction time: CPU 7.28 s wall 0.61 s
6 -467.2449650625 8.65E-05
K construction time: CPU 7.19 s wall 0.60 s
7 -467.2451039939 3.17E-05
K construction time: CPU 7.02 s wall 0.59 s
8 -467.2451572653 1.32E-05
K construction time: CPU 7.13 s wall 0.59 s
9 -467.2451825053 7.92E-06
K construction time: CPU 8.06 s wall 0.73 s
10 -467.2451928412 4.93E-06
K construction time: CPU 6.97 s wall 0.59 s
11 -467.2452002205 2.89E-06
K construction time: CPU 6.97 s wall 0.58 s
12 -467.2452017507 1.71E-06
K construction time: CPU 6.97 s wall 0.58 s
13 -467.2452022783 9.30E-07
K construction time: CPU 6.65 s wall 0.60 s
14 -467.2452025475 6.73E-07
K construction time: CPU 6.90 s wall 0.58 s
15 -467.2452028352 4.36E-07
K construction time: CPU 7.53 s wall 0.63 s
16 -467.2452029166 3.14E-07
K construction time: CPU 6.63 s wall 0.56 s
17 -467.2452029413 2.71E-07
K construction time: CPU 6.75 s wall 0.56 s
18 -467.2452029558 1.95E-07
K construction time: CPU 6.83 s wall 0.57 s
19 -467.2452029705 1.04E-07
K construction time: CPU 6.67 s wall 0.56 s
20 -467.2452029742 6.35E-08
K construction time: CPU 6.66 s wall 0.55 s
21 -467.2452029747 1.81E-08
K construction time: CPU 6.39 s wall 0.53 s
22 -467.2452029748 1.15E-08
K construction time: CPU 6.22 s wall 0.52 s
23 -467.2452029749 5.19E-09 Convergence criterion met
---------------------------------------
************** Final PCM Free Energy Summary **************
G_electrostatic = -0.11234190 hartree = -70.49560340 kcal/mol
G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol
G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol
G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol
--------------------------------------------------
Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol
Total = -0.11234190 hartree = -70.49560340 kcal/mol
--------------------------------------------------
SCF Energy (H0 + V/2) = -467.24520297
Solute Internal Energy (H0) = -467.13286108
Total Free Energy (H0 + V/2 + non-elec) = -467.24520297 hartree
= -293200.79014604 kcal/mol
***********************************************************
<S^2> = 0.7794
SCF time: CPU 319.34 s wall 39.14 s
SCF energy in the final basis set = -467.2452029749
Total energy in the final basis set = -467.2452029749
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-14.496 -14.447 -14.427 -14.425 -14.403 -10.337 -10.330 -10.327
-10.325 -10.288 -1.122 -1.033 -0.989 -0.956 -0.912 -0.833
-0.733 -0.711 -0.695 -0.634 -0.601 -0.571 -0.547 -0.541
-0.514 -0.499 -0.483 -0.464 -0.417 -0.384 -0.355 -0.350
-0.329 -0.301 -0.282 -0.122
-- Virtual --
0.048 0.055 0.061 0.077 0.085 0.087 0.094 0.100
0.108 0.118 0.132 0.133 0.142 0.153 0.154 0.167
0.177 0.184 0.187 0.194 0.196 0.198 0.206 0.215
0.231 0.240 0.250 0.257 0.264 0.274 0.282 0.286
0.286 0.293 0.295 0.296 0.306 0.307 0.316 0.321
0.326 0.329 0.344 0.351 0.359 0.367 0.374 0.388
0.395 0.410 0.427 0.428 0.436 0.437 0.466 0.479
0.482 0.498 0.537 0.543 0.594 0.605 0.731 0.750
0.773 0.806 0.826 0.831 0.860 0.874 0.920 0.922
0.935 0.952 0.980 1.010 1.024 1.041 1.045 1.064
1.077 1.089 1.103 1.113 1.117 1.121 1.149 1.151
1.175 1.187 1.200 1.229 1.259 1.275 1.277 1.308
1.316 1.336 1.345 1.374 1.388 1.425 1.429 1.441
1.472 1.476 1.490 1.520 1.543 1.549 1.579 1.612
1.645 1.704 1.720 1.771 1.867 1.895 1.910 1.935
1.944 1.979 2.046 2.057 2.064 2.105 2.129 2.166
2.174 2.182 2.211 2.216 2.256 2.276 2.286 2.322
2.349 2.404 2.406 2.418 2.492 2.522 2.567 2.584
2.585 2.589 2.629 2.655 2.696 2.707 2.716 2.734
2.785 2.794 2.818 2.821 2.851 2.877 2.908 2.934
3.011 3.028 3.052 3.114 3.163 3.191 3.244 3.320
3.440 3.493 3.556 3.730 3.758 3.854 4.334 4.401
4.441 4.485 4.589 4.638 4.660 4.701 4.774 4.942
Beta MOs
-- Occupied --
-14.496 -14.446 -14.429 -14.425 -14.399 -10.338 -10.325 -10.323
-10.323 -10.288 -1.119 -1.028 -0.984 -0.954 -0.909 -0.826
-0.725 -0.706 -0.692 -0.630 -0.597 -0.568 -0.544 -0.532
-0.512 -0.497 -0.479 -0.448 -0.399 -0.381 -0.350 -0.347
-0.316 -0.298 -0.256
-- Virtual --
0.052 0.063 0.065 0.075 0.082 0.090 0.091 0.102
0.105 0.121 0.129 0.137 0.145 0.147 0.155 0.156
0.169 0.180 0.188 0.195 0.197 0.199 0.200 0.209
0.216 0.234 0.241 0.252 0.259 0.276 0.278 0.285
0.289 0.290 0.296 0.297 0.306 0.309 0.309 0.318
0.323 0.329 0.333 0.348 0.353 0.361 0.370 0.377
0.391 0.399 0.415 0.429 0.431 0.438 0.445 0.469
0.483 0.485 0.503 0.540 0.548 0.597 0.609 0.734
0.753 0.787 0.819 0.832 0.842 0.862 0.877 0.926
0.927 0.938 0.954 0.981 1.012 1.028 1.042 1.048
1.067 1.080 1.090 1.102 1.118 1.120 1.122 1.153
1.155 1.176 1.189 1.201 1.232 1.260 1.276 1.281
1.311 1.325 1.340 1.348 1.377 1.395 1.427 1.435
1.443 1.481 1.484 1.493 1.530 1.545 1.554 1.584
1.614 1.652 1.707 1.722 1.776 1.869 1.898 1.914
1.937 1.949 1.985 2.046 2.062 2.066 2.109 2.131
2.168 2.179 2.184 2.216 2.218 2.260 2.279 2.292
2.331 2.355 2.410 2.418 2.427 2.497 2.531 2.568
2.588 2.591 2.593 2.635 2.662 2.698 2.709 2.720
2.736 2.787 2.800 2.821 2.828 2.857 2.880 2.915
2.938 3.013 3.030 3.054 3.115 3.166 3.195 3.246
3.321 3.442 3.495 3.558 3.732 3.760 3.857 4.336
4.406 4.440 4.490 4.598 4.643 4.667 4.709 4.782
4.947
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 N -0.376966 -0.024282
2 C 0.091423 0.351728
3 N -0.627412 -0.024202
4 C -0.198967 -0.051306
5 C 0.425300 0.406145
6 N -0.683366 0.064358
7 N -0.653132 -0.138542
8 C -0.010573 0.265935
9 N -0.704883 0.202120
10 C 0.274274 -0.008232
11 H 0.385103 -0.000581
12 H 0.187227 -0.020593
13 H 0.364967 -0.002797
14 H 0.369609 -0.002919
15 H 0.157395 -0.016831
--------------------------------------------------------
Sum of atomic charges = -1.000000
Sum of spin charges = 1.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-4.8032
Dipole Moment (Debye)
X -13.2435 Y -5.2622 Z 5.6777
Tot 15.3400
Quadrupole Moments (Debye-Ang)
XX -90.0728 XY -10.7681 YY -78.3312
XZ 20.2935 YZ 1.9497 ZZ -74.9591
Octopole Moments (Debye-Ang^2)
XXX -625.2726 XXY -61.8623 XYY -278.6376
YYY -159.1442 XXZ 146.6987 XYZ -10.5496
YYZ 93.8282 XZZ -279.7892 YZZ -47.8592
ZZZ 282.9761
Hexadecapole Moments (Debye-Ang^3)
XXXX -4432.5237 XXXY -351.3930 XXYY -1271.3880
XYYY -520.4346 YYYY -767.5858 XXXZ 1029.9322
XXYZ -55.6405 XYYZ 311.5703 YYYZ 50.1883
XXZZ -1336.3083 XYZZ -115.8408 YYZZ -286.3649
XZZZ 1031.3249 YZZZ 37.6393 ZZZZ -1073.4633
-----------------------------------------------------------------
Calculating analytic gradient of the SCF energy
K construction time: CPU 30.35 s wall 2.53 s
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0370779 -0.0028674 -0.0181742 -0.0346564 0.0974584 0.0017804
2 -0.0147799 0.0263678 0.0246230 0.0280875 -0.0148705 -0.0202378
3 -0.0166750 0.0188130 0.0150957 0.0160325 0.0030647 -0.0140189
7 8 9 10 11 12
1 0.0201953 -0.0127853 -0.0216201 0.0030971 0.0044493 -0.0194398
2 -0.0056587 0.0429220 -0.0222903 -0.0327206 -0.0020711 0.0148299
3 -0.0003080 0.0281826 -0.0189783 -0.0240549 -0.0008289 0.0076962
13 14 15
1 -0.0127681 0.0148018 0.0176069
2 0.0130531 -0.0064795 -0.0307749
3 0.0074383 -0.0023761 -0.0190828
Max gradient component = 9.746E-02
RMS gradient = 2.397E-02
Computing fast CPCM-SWIG gradient.
Updating gradient with PCM contributions...
-- total gradient after adding PCM contribution --
---------------------------------------------------
Atom X Y Z
---------------------------------------------------
1 -0.023473 -0.011350 -0.012180
2 -0.011200 0.042070 0.028849
3 -0.031228 0.009888 0.002410
4 -0.007773 0.027918 0.019625
5 0.041370 -0.021057 -0.009782
6 0.004537 0.001163 0.001965
7 0.003928 -0.011293 -0.006983
8 0.001659 0.055893 0.039822
9 -0.020723 -0.029091 -0.023848
10 0.031133 -0.058790 -0.038394
11 0.023792 0.012017 0.012343
12 -0.000329 -0.002555 -0.001857
13 0.007189 -0.017473 -0.011438
14 -0.020704 0.003443 -0.000823
15 0.001822 -0.000785 0.000289
---------------------------------------------------
Number of fixed atoms: 0
Gradient time: CPU 44.29 s wall 6.62 s
Geometry Optimization Parameters
NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis
15 102 0 0 0 0 0 0
** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 1
Coordinates (Angstroms)
ATOM X Y Z
1 N 5.7016806000 0.7081535000 -1.0133159000
2 C 5.6751903000 -0.3896435000 -1.8087929000
3 N 4.4208212000 -0.7058248000 -2.2288512000
4 C 3.6526476000 0.2418966000 -1.6627618000
5 C 2.2782861000 0.4372332000 -1.7293538000
6 N 1.4375221000 -0.4193548000 -2.4763556000
7 N 1.7586859000 1.4977959000 -1.0413096000
8 C 2.5590660000 2.3405444000 -0.3117340000
9 N 3.9104866000 2.1381340000 -0.2539516000
10 C 4.4216002000 1.0863271000 -0.9366388000
11 H 6.5317529000 1.1534647000 -0.5633679000
12 H 6.5567040000 -0.9551436000 -2.0798943000
13 H 1.8252985000 -1.2221281000 -2.9927848000
14 H 0.4227724000 -0.2466084000 -2.5119314000
15 H 2.1174637000 3.1702244000 0.2226159000
Point Group: c1 Number of degrees of freedom: 39
Energy is -467.245202975
Attempting to Generate Delocalized Internal Coordinates
39 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.013829 0.013829 0.019066 0.019617 0.019994 0.021285
0.021747 0.022028 0.022796 0.024484 0.024757 0.025445
0.160000 0.160000 0.160000 0.160000 0.160000 0.227229
0.232358 0.247607 0.249999 0.250000 0.250000 0.357743
0.358543 0.407304 0.426560 0.427348 0.427858 0.434184
0.457593 0.485530 0.492741 0.498074 0.512172 0.531234
0.537417 0.546102 0.569523
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Value Taken Lamda = -0.03677109
Calculated Step too Large. Step scaled by 0.924368
Step Taken. Stepsize is 0.300000
Maximum Tolerance Cnvgd?
Gradient 0.052228 0.000300 NO
Displacement 0.127495 0.001200 NO
Energy change ********* 0.000001 NO
New Cartesian Coordinates Obtained by Inverse Iteration
Displacement from previous Coordinates is: 0.360429
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 N 5.6940767458 0.6996674104 -1.0177864125
2 C 5.7197109183 -0.4208152570 -1.8267684709
3 N 4.4699061879 -0.7218569724 -2.2347144412
4 C 3.6657363866 0.2349107199 -1.6648522002
5 C 2.2601075523 0.4474645678 -1.7228853689
6 N 1.4203459811 -0.3892545913 -2.4570709403
7 N 1.7361618569 1.4904257658 -1.0505918886
8 C 2.5567309194 2.2921670002 -0.3457341925
9 N 3.9175042013 2.1832016085 -0.2172712811
10 C 4.4091402338 1.1251446426 -0.9068434532
11 H 6.4972499030 1.1324431226 -0.5809040648
12 H 6.6156466311 -0.9659279124 -2.0844804539
13 H 1.7965093241 -1.1749873103 -2.9622351289
14 H 0.4281439851 -0.2147558224 -2.4872483585
15 H 2.0830072732 3.1172436279 0.1709589555
----------------------------------------------------------------
Nuclear Repulsion Energy = 498.8596688456 hartrees
There are 36 alpha and 35 beta electrons
Discretize the solute cavity surface with Lebedev spheres
Using 194 Lebedev grid points for each H atom
Using 194 Lebedev grid points for other atoms
Atomic van der Waals radii will be scaled by 1.20
Serial switch compute.
Remove points where switching function is < 1.0e-08
Keep 1301 surface tesserae and discard 1609 interior tesserae
Molecular Surface Area = 159.986 Angst**2
Applying Cartesian multipole field
Component Value
--------- -----
(2,0,0) 1.00000E-12
(0,2,0) 2.00000E-11
(0,0,2) -3.00000E-11
Nucleus-field energy = -0.0000000066 hartrees
Requested basis set is 6-31++G(d,p)
There are 70 shells and 220 basis functions
A cutoff of 1.0D-14 yielded 2302 shell pairs
There are 23709 function pairs
Smallest overlap matrix eigenvalue = 4.29E-06
Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
Long-range K will be added via erf
Coulomb attenuation parameter = 0.2 bohr**(-1)
An unrestricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Polarizable Continuum solvation model will be applied
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-1 standard quadrature grid
Dispersion: Grimme D
SCF converges when DIIS error is below 1.0E-08
Geometry optimization detected. Setting ReadMinima to 0
Setting SaveMinima to 0
using 12 threads for integral computing
using 12 threads for integral computing
K construction time: CPU 7.34 s wall 0.67 s
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -467.1681378277 2.51E-03
Time req'd to invert C: 1.64 s (CPU) 0.29 s (wall)
K construction time: CPU 7.21 s wall 0.67 s
2 -467.2505674858 1.17E-03
K construction time: CPU 7.51 s wall 0.68 s
3 -467.2598285875 7.89E-04
K construction time: CPU 7.36 s wall 0.68 s
4 -467.2630589016 1.55E-04
K construction time: CPU 7.06 s wall 0.64 s
5 -467.2633098079 8.47E-05
K construction time: CPU 7.00 s wall 0.64 s
6 -467.2633898764 2.71E-05
K construction time: CPU 7.02 s wall 0.59 s
7 -467.2634078755 1.73E-05
K construction time: CPU 7.01 s wall 0.58 s
8 -467.2634185932 7.38E-06
K construction time: CPU 7.00 s wall 0.58 s
9 -467.2634272487 6.06E-06
K construction time: CPU 6.97 s wall 0.58 s
10 -467.2634316813 3.77E-06
K construction time: CPU 7.01 s wall 0.58 s
11 -467.2634367861 2.55E-06
K construction time: CPU 6.98 s wall 0.58 s
12 -467.2634385127 1.59E-06
K construction time: CPU 6.88 s wall 0.57 s
13 -467.2634389437 8.99E-07
K construction time: CPU 6.89 s wall 0.57 s
14 -467.2634392354 6.17E-07
K construction time: CPU 6.79 s wall 0.57 s
15 -467.2634393188 4.22E-07
K construction time: CPU 7.51 s wall 0.63 s
16 -467.2634393754 2.13E-07
K construction time: CPU 6.71 s wall 0.56 s
17 -467.2634393910 1.23E-07
K construction time: CPU 6.68 s wall 0.56 s
18 -467.2634393959 5.43E-08
K construction time: CPU 6.51 s wall 0.54 s
19 -467.2634393968 1.74E-08
K construction time: CPU 6.32 s wall 0.53 s
20 -467.2634393969 1.03E-08
K construction time: CPU 6.15 s wall 0.51 s
21 -467.2634393970 3.43E-09 Convergence criterion met
---------------------------------------
************** Final PCM Free Energy Summary **************
G_electrostatic = -0.10929892 hartree = -68.58610436 kcal/mol
G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol
G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol
G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol
--------------------------------------------------
Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol
Total = -0.10929892 hartree = -68.58610436 kcal/mol
--------------------------------------------------
SCF Energy (H0 + V/2) = -467.26343940
Solute Internal Energy (H0) = -467.15414048
Total Free Energy (H0 + V/2 + non-elec) = -467.26343940 hartree
= -293212.23367363 kcal/mol
***********************************************************
<S^2> = 0.7788
SCF time: CPU 298.78 s wall 36.09 s
SCF energy in the final basis set = -467.2634393970
Total energy in the final basis set = -467.2634393970
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-14.491 -14.442 -14.430 -14.427 -14.409 -10.344 -10.331 -10.330
-10.320 -10.295 -1.108 -1.041 -0.993 -0.953 -0.923 -0.831
-0.734 -0.709 -0.690 -0.635 -0.604 -0.571 -0.549 -0.533
-0.510 -0.497 -0.479 -0.467 -0.418 -0.385 -0.353 -0.353
-0.331 -0.314 -0.283 -0.123
-- Virtual --
0.048 0.055 0.062 0.077 0.085 0.087 0.096 0.100
0.108 0.119 0.132 0.133 0.142 0.153 0.154 0.167
0.178 0.186 0.187 0.194 0.197 0.200 0.205 0.218
0.234 0.239 0.251 0.259 0.260 0.274 0.281 0.284
0.287 0.293 0.293 0.297 0.307 0.308 0.315 0.325
0.326 0.327 0.349 0.352 0.358 0.367 0.375 0.388
0.399 0.408 0.422 0.429 0.435 0.440 0.464 0.472
0.483 0.490 0.521 0.547 0.586 0.612 0.718 0.728
0.772 0.806 0.826 0.829 0.869 0.874 0.910 0.914
0.936 0.948 0.985 1.002 1.027 1.041 1.044 1.075
1.079 1.096 1.100 1.111 1.127 1.135 1.156 1.164
1.171 1.192 1.203 1.216 1.255 1.266 1.276 1.309
1.322 1.327 1.343 1.372 1.393 1.420 1.428 1.440
1.461 1.479 1.492 1.526 1.528 1.549 1.572 1.592
1.623 1.693 1.701 1.771 1.871 1.886 1.902 1.932
1.955 1.971 2.028 2.054 2.060 2.101 2.105 2.173
2.175 2.209 2.218 2.232 2.268 2.274 2.291 2.330
2.333 2.390 2.418 2.449 2.477 2.499 2.575 2.586
2.602 2.619 2.637 2.651 2.686 2.700 2.731 2.732
2.778 2.779 2.822 2.837 2.843 2.876 2.899 2.921
3.009 3.035 3.050 3.129 3.163 3.206 3.295 3.346
3.443 3.502 3.586 3.715 3.763 3.837 4.356 4.403
4.445 4.472 4.577 4.625 4.665 4.687 4.787 4.936
Beta MOs
-- Occupied --
-14.490 -14.441 -14.430 -14.430 -14.405 -10.344 -10.327 -10.325
-10.317 -10.295 -1.106 -1.036 -0.987 -0.951 -0.920 -0.825
-0.725 -0.705 -0.687 -0.631 -0.601 -0.569 -0.546 -0.525
-0.508 -0.494 -0.475 -0.452 -0.399 -0.382 -0.353 -0.345
-0.319 -0.312 -0.257
-- Virtual --
0.053 0.063 0.065 0.075 0.082 0.090 0.092 0.102
0.106 0.122 0.129 0.136 0.144 0.146 0.155 0.156
0.170 0.180 0.191 0.195 0.198 0.199 0.202 0.208
0.220 0.237 0.240 0.253 0.261 0.276 0.277 0.284
0.287 0.290 0.295 0.299 0.301 0.310 0.310 0.317
0.327 0.329 0.330 0.353 0.355 0.360 0.369 0.377
0.390 0.404 0.413 0.424 0.433 0.436 0.445 0.468
0.476 0.485 0.494 0.526 0.550 0.590 0.616 0.721
0.731 0.785 0.820 0.832 0.841 0.872 0.877 0.916
0.917 0.939 0.950 0.987 1.004 1.030 1.042 1.047
1.077 1.081 1.098 1.099 1.117 1.129 1.136 1.161
1.165 1.172 1.193 1.204 1.220 1.256 1.269 1.278
1.312 1.330 1.331 1.346 1.374 1.400 1.422 1.433
1.442 1.471 1.486 1.495 1.530 1.537 1.554 1.577
1.594 1.630 1.695 1.704 1.775 1.874 1.888 1.905
1.937 1.956 1.979 2.029 2.059 2.063 2.103 2.108
2.177 2.178 2.212 2.222 2.234 2.270 2.281 2.295
2.337 2.341 2.402 2.429 2.453 2.483 2.507 2.579
2.588 2.609 2.620 2.641 2.658 2.688 2.702 2.734
2.736 2.780 2.786 2.825 2.843 2.848 2.878 2.905
2.925 3.011 3.038 3.052 3.130 3.166 3.208 3.297
3.347 3.445 3.503 3.587 3.718 3.765 3.839 4.358
4.408 4.443 4.478 4.586 4.630 4.672 4.695 4.795
4.941
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 N -0.438938 -0.020324
2 C 0.116581 0.329920
3 N -0.608353 -0.021691
4 C -0.189758 -0.044518
5 C 0.379456 0.402979
6 N -0.686400 0.072792
7 N -0.597746 -0.143417
8 C -0.020661 0.303869
9 N -0.650261 0.178888
10 C 0.257356 -0.013082
11 H 0.369882 -0.000463
12 H 0.197644 -0.019258
13 H 0.363911 -0.002778
14 H 0.370052 -0.003095
15 H 0.137236 -0.019823
--------------------------------------------------------
Sum of atomic charges = -1.000000
Sum of spin charges = 1.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-4.8032
Dipole Moment (Debye)
X -13.6473 Y -5.5242 Z 5.4222
Tot 15.6896
Quadrupole Moments (Debye-Ang)
XX -92.8298 XY -12.2703 YY -79.3718
XZ 19.7154 YZ 1.4874 ZZ -74.7091
Octopole Moments (Debye-Ang^2)
XXX -643.7335 XXY -70.9809 XYY -282.1426
YYY -163.3853 XXZ 143.9280 XYZ -10.5198
YYZ 92.4583 XZZ -279.4443 YZZ -47.4626
ZZZ 282.1004
Hexadecapole Moments (Debye-Ang^3)
XXXX -4571.6567 XXXY -411.7567 XXYY -1285.9333
XYYY -529.1127 YYYY -783.3632 XXXZ 1011.4208
XXYZ -48.8260 XYYZ 309.6357 YYYZ 44.9542
XXZZ -1334.9203 XYZZ -116.1983 YYZZ -286.8076
XZZZ 1031.8481 YZZZ 35.9086 ZZZZ -1068.6192
-----------------------------------------------------------------
Calculating analytic gradient of the SCF energy
K construction time: CPU 29.80 s wall 2.48 s
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0147723 0.0136673 0.0064075 -0.0373424 0.0699523 -0.0029571
2 -0.0007097 -0.0060210 0.0114939 0.0154535 0.0051775 -0.0223893
3 -0.0030287 -0.0023516 0.0096167 0.0051267 0.0141768 -0.0162340
7 8 9 10 11 12
1 0.0168742 -0.0136238 -0.0117269 -0.0193310 -0.0190611 -0.0200821
2 -0.0033003 0.0092687 -0.0053868 0.0086683 -0.0140612 0.0141572
3 0.0004667 0.0036433 -0.0054863 0.0033798 -0.0131116 0.0072408
13 14 15
1 -0.0191813 0.0330170 0.0181599
2 0.0288469 -0.0096966 -0.0315011
3 0.0177990 -0.0018662 -0.0193714
Max gradient component = 6.995E-02
RMS gradient = 1.844E-02
Computing fast CPCM-SWIG gradient.
Updating gradient with PCM contributions...
-- total gradient after adding PCM contribution --
---------------------------------------------------
Atom X Y Z
---------------------------------------------------
1 -0.010123 -0.003559 -0.004371
2 0.010931 0.004574 0.004980
3 -0.004135 -0.002920 -0.002538
4 -0.005798 0.014180 0.009567
5 0.011324 -0.000808 0.000404
6 -0.001140 0.000101 0.000295
7 -0.007271 -0.004831 -0.004179
8 0.012654 0.008647 0.007786
9 -0.012656 -0.003045 -0.003916
10 0.006130 -0.007120 -0.004532
11 0.001421 0.000686 0.000724
12 -0.000482 -0.002253 -0.001677
13 0.000798 -0.001428 -0.000885
14 -0.002069 0.000450 -0.000066
15 0.000416 -0.002673 -0.001592
---------------------------------------------------
Number of fixed atoms: 0
Gradient time: CPU 42.34 s wall 5.76 s
Geometry Optimization Parameters
NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis
15 102 0 0 0 0 0 0
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 2
Coordinates (Angstroms)
ATOM X Y Z
1 N 5.6940767458 0.6996674104 -1.0177864125
2 C 5.7197109183 -0.4208152570 -1.8267684709
3 N 4.4699061879 -0.7218569724 -2.2347144412
4 C 3.6657363866 0.2349107199 -1.6648522002
5 C 2.2601075523 0.4474645678 -1.7228853689
6 N 1.4203459811 -0.3892545913 -2.4570709403
7 N 1.7361618569 1.4904257658 -1.0505918886
8 C 2.5567309194 2.2921670002 -0.3457341925
9 N 3.9175042013 2.1832016085 -0.2172712811
10 C 4.4091402338 1.1251446426 -0.9068434532
11 H 6.4972499030 1.1324431226 -0.5809040648
12 H 6.6156466311 -0.9659279124 -2.0844804539
13 H 1.7965093241 -1.1749873103 -2.9622351289
14 H 0.4281439851 -0.2147558224 -2.4872483585
15 H 2.0830072732 3.1172436279 0.1709589555
Point Group: c1 Number of degrees of freedom: 39
Energy is -467.263439397
Hessian Updated using BFGS Update
37 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.013829 0.013829 0.019065 0.019619 0.019994 0.021285
0.021748 0.022028 0.022796 0.024484 0.024757 0.025445
0.159159 0.160000 0.160000 0.160142 0.227874 0.242038
0.245013 0.249145 0.277633 0.357419 0.358146 0.403008
0.411323 0.427614 0.429371 0.434214 0.458086 0.477472
0.493334 0.497306 0.513832 0.530453 0.535151 0.552495
0.587102
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Value Taken Lamda = -0.00157229
Step Taken. Stepsize is 0.076985
Maximum Tolerance Cnvgd?
Gradient 0.010035 0.000300 NO
Displacement 0.038195 0.001200 NO
Energy change -0.018236 0.000001 NO
New Cartesian Coordinates Obtained by Inverse Iteration
Displacement from previous Coordinates is: 0.079571
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 N 5.6969634929 0.7017596035 -1.0119031424
2 C 5.7143923985 -0.4185244530 -1.8282039979
3 N 4.4759648275 -0.7285444274 -2.2412767171
4 C 3.6670905594 0.2204165641 -1.6722092319
5 C 2.2530368366 0.4408601249 -1.7239257253
6 N 1.4122681870 -0.3883483387 -2.4585725947
7 N 1.7444701718 1.4897102888 -1.0502205319
8 C 2.5591123309 2.2854580037 -0.3489142861
9 N 3.9288046263 2.1864671159 -0.2095002913
10 C 4.4061189087 1.1242915253 -0.9027204898
11 H 6.4982567381 1.1327442990 -0.5775039255
12 H 6.6206806659 -0.9464491619 -2.0775870207
13 H 1.7831338920 -1.1727997255 -2.9633361520
14 H 0.4236213935 -0.2126413400 -2.4846793403
15 H 2.0860630708 3.1206705215 0.1621257469
----------------------------------------------------------------
Nuclear Repulsion Energy = 498.3521314065 hartrees
There are 36 alpha and 35 beta electrons
Discretize the solute cavity surface with Lebedev spheres
Using 194 Lebedev grid points for each H atom
Using 194 Lebedev grid points for other atoms
Atomic van der Waals radii will be scaled by 1.20
Serial switch compute.
Remove points where switching function is < 1.0e-08
Keep 1307 surface tesserae and discard 1603 interior tesserae
Molecular Surface Area = 160.063 Angst**2
Applying Cartesian multipole field
Component Value
--------- -----
(2,0,0) 1.00000E-12
(0,2,0) 2.00000E-11
(0,0,2) -3.00000E-11
Nucleus-field energy = -0.0000000067 hartrees
Requested basis set is 6-31++G(d,p)
There are 70 shells and 220 basis functions
A cutoff of 1.0D-14 yielded 2302 shell pairs
There are 23709 function pairs
Smallest overlap matrix eigenvalue = 4.49E-06
Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
Long-range K will be added via erf
Coulomb attenuation parameter = 0.2 bohr**(-1)
An unrestricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Polarizable Continuum solvation model will be applied
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-1 standard quadrature grid
Dispersion: Grimme D
SCF converges when DIIS error is below 1.0E-08
Geometry optimization detected. Setting ReadMinima to 0
Setting SaveMinima to 0
using 12 threads for integral computing
using 12 threads for integral computing
K construction time: CPU 7.57 s wall 0.63 s
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -467.1526806460 9.52E-04
Time req'd to invert C: 0.83 s (CPU) 0.29 s (wall)
K construction time: CPU 7.55 s wall 0.63 s
2 -467.2555147139 8.93E-04
K construction time: CPU 7.19 s wall 0.63 s
3 -467.2626268195 3.38E-04
K construction time: CPU 7.28 s wall 0.61 s
4 -467.2636062566 1.84E-04
K construction time: CPU 7.15 s wall 0.61 s
5 -467.2641380622 8.12E-05
K construction time: CPU 7.20 s wall 0.60 s
6 -467.2642629988 2.72E-05
K construction time: CPU 7.13 s wall 0.59 s
7 -467.2642842347 1.35E-05
K construction time: CPU 7.04 s wall 0.59 s
8 -467.2642939057 7.80E-06
K construction time: CPU 7.02 s wall 0.59 s
9 -467.2643008505 5.89E-06
K construction time: CPU 6.99 s wall 0.58 s
10 -467.2643047263 3.26E-06
K construction time: CPU 6.99 s wall 0.59 s
11 -467.2643080876 2.24E-06
K construction time: CPU 6.99 s wall 0.58 s
12 -467.2643091555 1.25E-06
K construction time: CPU 6.85 s wall 0.57 s
13 -467.2643093656 7.40E-07
K construction time: CPU 6.88 s wall 0.57 s
14 -467.2643095396 5.11E-07
K construction time: CPU 6.76 s wall 0.57 s
15 -467.2643096199 3.88E-07
K construction time: CPU 7.57 s wall 0.63 s
16 -467.2643096514 1.72E-07
K construction time: CPU 6.75 s wall 0.56 s
17 -467.2643096627 9.00E-08
K construction time: CPU 6.54 s wall 0.56 s
18 -467.2643096664 5.53E-08
K construction time: CPU 6.50 s wall 0.54 s
19 -467.2643096673 2.07E-08
K construction time: CPU 6.46 s wall 0.54 s
20 -467.2643096676 9.90E-09 Convergence criterion met
---------------------------------------
************** Final PCM Free Energy Summary **************
G_electrostatic = -0.10917325 hartree = -68.50724531 kcal/mol
G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol
G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol
G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol
--------------------------------------------------
Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol
Total = -0.10917325 hartree = -68.50724531 kcal/mol
--------------------------------------------------
SCF Energy (H0 + V/2) = -467.26430967
Solute Internal Energy (H0) = -467.15513642
Total Free Energy (H0 + V/2 + non-elec) = -467.26430967 hartree
= -293212.77977671 kcal/mol
***********************************************************
<S^2> = 0.7785
SCF time: CPU 280.87 s wall 33.88 s
SCF energy in the final basis set = -467.2643096676
Total energy in the final basis set = -467.2643096676
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-14.489 -14.442 -14.432 -14.427 -14.409 -10.344 -10.331 -10.331
-10.319 -10.296 -1.107 -1.041 -0.994 -0.955 -0.924 -0.829
-0.734 -0.708 -0.690 -0.634 -0.605 -0.571 -0.550 -0.532
-0.511 -0.494 -0.476 -0.468 -0.419 -0.387 -0.355 -0.354
-0.330 -0.314 -0.281 -0.124
-- Virtual --
0.048 0.055 0.062 0.077 0.086 0.087 0.097 0.100
0.109 0.120 0.132 0.133 0.142 0.153 0.154 0.167
0.178 0.186 0.187 0.195 0.197 0.200 0.205 0.218