h2o qchem simulation log
🧩 Syntax:
Running Job 1 of 2 qchem_scratch.inp
qchem qchem_scratch.inp_371442.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s qchem_scratch.inp_371442.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)
E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao,
N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons,
A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson,
I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu,
S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn,
M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht,
A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton,
K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist,
H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty,
Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser,
V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse,
M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi,
Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge,
G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania,
A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach,
A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker,
Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh,
K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk,
S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim,
P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov,
Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue,
A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola,
Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal,
Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu,
M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar,
E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich,
S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger,
J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad,
J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini,
Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager,
E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard,
F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider,
P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen,
W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su,
E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi,
N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel,
Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao,
S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang,
Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell,
N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai,
Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III,
R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani,
W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon,
W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt,
Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall,
C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld,
J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao,
L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom,
A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang,
T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman,
S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran,
K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty,
G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande,
L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya,
J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr,
A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil,
C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath,
W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko,
Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan,
L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill,
D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson,
T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee,
J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III,
M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill,
A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte,
V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson,
C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao
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 6.0.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Wed Feb 8 18:03:35 2023
Host:
0
Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442//
Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT
Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences:
Processing $rem in /home/phung/.qchemrc:
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
H2O
$end
$molecule
0 1
O 0.0000000 0.0184041 -0.0000000
H 0.0000000 -0.5383518 -0.7830364
H -0.0000000 -0.5383518 0.7830364
$end
$rem
BASIS = 6-31G
GUI = 2
JOB_TYPE = Optimization
METHOD = B3LYP
SCF_CONVERGENCE = 8
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1113511800
2 H -0.7830364000 0.0000000000 -0.4454047200
3 H 0.7830364000 0.0000000000 -0.4454047200
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.15024185 hartrees
There are 5 alpha and 5 beta electrons
Requested basis set is 6-31G
There are 7 shells and 13 basis functions
Total QAlloc Memory Limit 8000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
-----------------------------------------------------------------------
STARTING GEOMETRY OPTIMIZER USING LIBOPT3
by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky
-----------------------------------------------------------------------
Initial Energy and Gradient Calculation
-- Checking Topology for Ill-Behaving Coordinates --
-------------------------------------------
Coordinate | Removed | Additions
-------------------------------------------
Bonds 0 0
Angles 0 0
Torsions 0 0
Co-Linear Type5s 0 0
Co-Linear Type6s 0 0
-------------------------------------------
Done Checking Topology
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1113511800
2 H -0.7830364000 -0.0000000000 -0.4454047200
3 H 0.7830364000 0.0000000000 -0.4454047200
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.15024185 hartrees
There are 5 alpha and 5 beta electrons
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.960793
H ( 3) 0.960793 1.566073
Requested basis set is 6-31G
There are 7 shells and 13 basis functions
A cutoff of 1.0D-12 yielded 28 shell pairs
There are 103 function pairs
Smallest overlap matrix eigenvalue = 6.95E-02
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.000000 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -76.3951353332 2.38e-01
2 -76.3148995052 6.59e-02
3 -76.2814957419 8.20e-02
4 -76.3857251221 4.84e-04
5 -76.3857304984 8.26e-05
6 -76.3857306116 5.41e-06
7 -76.3857306122 6.13e-07
8 -76.3857306122 5.90e-08
9 -76.3857306122 1.51e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 0.11s wall 0.00s
SCF energy in the final basis set = -76.3857306122
Total energy in the final basis set = -76.3857306122
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-19.130 -1.012 -0.537 -0.347 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.057 0.148 0.834 0.865 0.891 0.942 1.074 1.408
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
Beta MOs, Restricted
-- Occupied --
-19.130 -1.012 -0.537 -0.347 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.057 0.148 0.834 0.865 0.891 0.942 1.074 1.408
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.719425
2 H 0.359712
3 H 0.359712
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -2.3901
Tot 2.3901
Quadrupole Moments (Debye-Ang)
XX -4.0983 XY 0.0000 YY -7.1701
XZ 0.0000 YZ 0.0000 ZZ -6.2562
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY -0.0000 XYY -0.0000
YYY -0.0000 XXZ -1.1520 XYZ -0.0000
YYZ -0.3772 XZZ 0.0000 YZZ 0.0000
ZZZ -1.2947
Hexadecapole Moments (Debye-Ang^3)
XXXX -5.9245 XXXY 0.0000 XXYY -2.0955
XYYY 0.0000 YYYY -5.1608 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -1.7888 XYZZ 0.0000 YYZZ -1.9329
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -6.2130
-----------------------------------------------------------------
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3
1 0.0000000 0.0111546 -0.0111546
2 0.0000000 0.0000000 -0.0000000
3 -0.0157762 0.0078881 0.0078881
Max gradient component = 1.578E-02
RMS gradient = 8.315E-03
Gradient time: CPU 0.06 s wall 0.07 s
*****************************************************
Starting BFGS Algorithm
*****************************************************
LIBOPT3 RUN PARAMETERS
Geometry Optimization Coordinates :
Delocalized Natural Internal Coordinates
Step Length Selection Method :
Eigenvector Following Algorithm
Convergence Criteria :
Max Gradient Component 3.00000000e-04
Max Displacement Component 1.20000000e-03
Absolute Energy Difference 1.00000000e-06
Initial Hessian :
Approximate Hessian - Simple Internal Coordinate Scaled
Type of Verification :
Verify with final updated Hessian
*****************************************************
OPTIMIZATION CYCLE: 1
Scaling Magnitude of Eigenvalues
Minimum: -25.00000000 Maximum: 25.00000000
3 Hessian Eigenvalues to form next step
0.20000000 0.50000000 0.50000000
Minimum Search taking a RFO step
Searching for Lambda that minimizes along all modes
Value of Lambda -0.00074549
Norm of Stepsize 0.03858536
RMS of Stepsize 0.02227727
Performing Iterative Coordinate Back-Transformation
Starting from Previous Position
iter: 0 rms: 1.1379613957e-02 maxdev: 2.2402491759e-02
iter: 1 rms: 1.5201043274e-06 maxdev: 2.4919225440e-06
iter: 2 rms: 2.1245524769e-12 maxdev: 4.1825605970e-12 Success!
Finished Iterative Coordinate Back-Transformation
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1168444990
2 H -0.7948926068 0.0000000000 -0.4481513795
3 H 0.7948926068 0.0000000000 -0.4481513795
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.01474173 hartrees
There are 5 alpha and 5 beta electrons
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.975231
H ( 3) 0.975231 1.589785
Applying Cartesian multipole field
Component Value
--------- -----
(2,0,0) 1.00000E-10
(0,2,0) 2.00000E-10
(0,0,2) -3.00000E-10
Requested basis set is 6-31G
There are 7 shells and 13 basis functions
A cutoff of 1.0D-12 yielded 28 shell pairs
There are 103 function pairs
Smallest overlap matrix eigenvalue = 7.16E-02
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -76.3859582758 2.27e-03
2 -76.3860381545 1.90e-03
3 -76.3860850142 6.80e-04
4 -76.3860923277 1.79e-05
5 -76.3860923342 6.73e-07
6 -76.3860923343 1.16e-07
7 -76.3860923343 3.71e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 0.09s wall 0.00s
SCF energy in the final basis set = -76.3860923343
Total energy in the final basis set = -76.3860923343
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-19.133 -1.006 -0.531 -0.347 -0.289
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.143 0.827 0.849 0.891 0.942 1.073 1.406
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
Beta MOs, Restricted
-- Occupied --
-19.133 -1.006 -0.531 -0.347 -0.289
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.143 0.827 0.849 0.891 0.942 1.073 1.406
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.720121
2 H 0.360060
3 H 0.360060
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -2.3853
Tot 2.3853
Quadrupole Moments (Debye-Ang)
XX -4.0750 XY 0.0000 YY -7.2007
XZ -0.0000 YZ 0.0000 ZZ -6.2824
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY -0.0000 XXZ -1.2001 XYZ -0.0000
YYZ -0.3924 XZZ 0.0000 YZZ -0.0000
ZZZ -1.3402
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.0544 XXXY 0.0000 XXYY -2.1387
XYYY 0.0000 YYYY -5.1955 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -1.8212 XYZZ 0.0000 YYZZ -1.9586
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -6.3233
-----------------------------------------------------------------
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3
1 -0.0000000 -0.0008644 0.0008644
2 0.0000000 -0.0000000 0.0000000
3 -0.0019288 0.0009644 0.0009644
Max gradient component = 1.929E-03
RMS gradient = 8.866E-04
Gradient time: CPU 0.07 s wall 0.07 s
Step 1 :
Energy is -76.3860923343
Maximum Tolerance Converged?
Gradient 1.94900990e-03 3.00000000e-04 false
Displacement 2.93487028e-02 1.20000000e-03 false
Energy change 3.61722007e-04 1.00000000e-06 false
OPTIMIZATION CYCLE: 2
Scaling Magnitude of Eigenvalues
Minimum: -25.00000000 Maximum: 25.00000000
3 Hessian Eigenvalues to form next step
0.19569054 0.50000000 0.51775166
Minimum Search taking a RFO step
Searching for Lambda that minimizes along all modes
Value of Lambda -0.00002756
Norm of Stepsize 0.01175122
RMS of Stepsize 0.00678457
Performing Iterative Coordinate Back-Transformation
Starting from Previous Position
iter: 0 rms: 3.6625016421e-03 maxdev: 6.1389355090e-03
iter: 1 rms: 1.3874373755e-05 maxdev: 2.8141664283e-05
iter: 2 rms: 2.5169314652e-11 maxdev: 4.1992694475e-11 Success!
Finished Iterative Coordinate Back-Transformation
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1200878172
2 H -0.7918796686 0.0000000000 -0.4497730386
3 H 0.7918796686 0.0000000000 -0.4497730386
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.01263168 hartrees
There are 5 alpha and 5 beta electrons
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.975610
H ( 3) 0.975610 1.583759
Applying Cartesian multipole field
Component Value
--------- -----
(2,0,0) 1.00000E-10
(0,2,0) 2.00000E-10
(0,0,2) -3.00000E-10
Nucleus-field energy =-1.0917956131e-10 hartrees
Requested basis set is 6-31G
There are 7 shells and 13 basis functions
A cutoff of 1.0D-12 yielded 28 shell pairs
There are 103 function pairs
Smallest overlap matrix eigenvalue = 7.14E-02
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -76.3861037688 3.71e-04
2 -76.3861089040 1.39e-04
3 -76.3861088387 1.54e-04
4 -76.3861092030 1.60e-06
5 -76.3861092030 2.63e-07
6 -76.3861092031 5.80e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 0.07s wall 0.00s
SCF energy in the final basis set = -76.3861092031
Total energy in the final basis set = -76.3861092031
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-19.133 -1.006 -0.530 -0.348 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.143 0.823 0.851 0.891 0.944 1.072 1.408
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
Beta MOs, Restricted
-- Occupied --
-19.133 -1.006 -0.530 -0.348 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.143 0.823 0.851 0.891 0.944 1.072 1.408
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.718288
2 H 0.359144
3 H 0.359144
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -2.3954
Tot 2.3954
Quadrupole Moments (Debye-Ang)
XX -4.1056 XY -0.0000 YY -7.2012
XZ -0.0000 YZ -0.0000 ZZ -6.2786
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -1.2066 XYZ -0.0000
YYZ -0.4100 XZZ 0.0000 YZZ 0.0000
ZZZ -1.3914
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.0813 XXXY -0.0000 XXYY -2.1379
XYYY -0.0000 YYYY -5.1959 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -1.8263 XYZZ -0.0000 YYZZ -1.9647
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -6.3534
-----------------------------------------------------------------
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3
1 0.0000000 -0.0001536 0.0001536
2 -0.0000000 0.0000000 -0.0000000
3 -0.0004768 0.0002384 0.0002384
Max gradient component = 4.768E-04
RMS gradient = 2.077E-04
Gradient time: CPU 0.07 s wall 0.07 s
Step 2 :
Energy is -76.3861092031
Maximum Tolerance Converged?
Gradient 3.86610480e-04 3.00000000e-04 false
Displacement 8.31518066e-03 1.20000000e-03 false
Energy change 1.68687944e-05 1.00000000e-06 false
OPTIMIZATION CYCLE: 3
Scaling Magnitude of Eigenvalues
Minimum: -25.00000000 Maximum: 25.00000000
3 Hessian Eigenvalues to form next step
0.15215944 0.50000000 0.51773242
Minimum Search taking a RFO step
Searching for Lambda that minimizes along all modes
Value of Lambda -0.00000177
Norm of Stepsize 0.00340451
RMS of Stepsize 0.00196559
Performing Iterative Coordinate Back-Transformation
Starting from Previous Position
iter: 0 rms: 1.0394327137e-03 maxdev: 1.8097134377e-03
iter: 1 rms: 1.1919156579e-06 maxdev: 2.4494967908e-06
iter: 2 rms: 2.6345661667e-13 maxdev: 4.5804620297e-13 Success!
Finished Iterative Coordinate Back-Transformation
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1210450932
2 H -0.7910576196 0.0000000000 -0.4502516766
3 H 0.7910576196 0.0000000000 -0.4502516766
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.01144135 hartrees
There are 5 alpha and 5 beta electrons
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.975783
H ( 3) 0.975783 1.582115
Applying Cartesian multipole field
Component Value
--------- -----
(2,0,0) 1.00000E-10
(0,2,0) 2.00000E-10
(0,0,2) -3.00000E-10
Nucleus-field energy =-1.1301029923e-10 hartrees
Requested basis set is 6-31G
There are 7 shells and 13 basis functions
A cutoff of 1.0D-12 yielded 28 shell pairs
There are 103 function pairs
Smallest overlap matrix eigenvalue = 7.14E-02
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -76.3861095958 1.11e-04
2 -76.3861100456 4.84e-05
3 -76.3861100460 4.80e-05
4 -76.3861100816 4.45e-07
5 -76.3861100816 7.43e-08
6 -76.3861100816 1.60e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 0.08s wall 0.00s
SCF energy in the final basis set = -76.3861100816
Total energy in the final basis set = -76.3861100816
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-19.134 -1.006 -0.530 -0.349 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
Beta MOs, Restricted
-- Occupied --
-19.134 -1.006 -0.530 -0.349 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.717761
2 H 0.358880
3 H 0.358880
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -2.3983
Tot 2.3983
Quadrupole Moments (Debye-Ang)
XX -4.1143 XY -0.0000 YY -7.2015
XZ -0.0000 YZ -0.0000 ZZ -6.2775
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -1.2087 XYZ -0.0000
YYZ -0.4151 XZZ 0.0000 YZZ 0.0000
ZZZ -1.4064
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.0896 XXXY -0.0000 XXYY -2.1379
XYYY -0.0000 YYYY -5.1962 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -1.8280 XYZZ -0.0000 YYZZ -1.9666
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -6.3627
-----------------------------------------------------------------
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3
1 -0.0000000 0.0000047 -0.0000047
2 0.0000000 -0.0000000 0.0000000
3 -0.0000000 0.0000000 0.0000000
Max gradient component = 4.680E-06
RMS gradient = 2.206E-06
Gradient time: CPU 0.06 s wall 0.06 s
Step 3 :
Energy is -76.3861100816
Maximum Tolerance Converged?
Gradient 7.31690439e-06 3.00000000e-04 true
Displacement 2.52243678e-03 1.20000000e-03 false
Energy change 8.78596623e-07 1.00000000e-06 true
Optimization Converged in 3 cycles
*****************************************************
End of BFGS Algorithm
*****************************************************
----------------------------------
Verification of Optimization
----------------------------------
Eigenvalues of Hessian in Optimization Verification
0.15326218 0.50000000 0.51823301
Found a minimum
---------------------------------
End of Verification
---------------------------------
Final energy is -76.386110081647
******************************
** OPTIMIZATION CONVERGED **
******************************
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1210450932
2 H -0.7910576196 0.0000000000 -0.4502516766
3 H 0.7910576196 0.0000000000 -0.4502516766
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.01144135 hartrees
There are 5 alpha and 5 beta electrons
Z-matrix Print:
$molecule
0 1
O
H 1 0.975783
H 1 0.975783 2 108.326848
$end
-----------------------------------------------------------------------
END OF GEOMETRY OPTIMIZER USING LIBOPT3
-----------------------------------------------------------------------
Total job time: 0.74s(wall), 0.70s(cpu)
Wed Feb 8 18:03:36 2023
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Running Job 2 of 2 qchem_scratch.inp
qchem qchem_scratch.inp_371442.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s qchem_scratch.inp_371442.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/
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Q-Chem 6.0.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Wed Feb 8 18:03:36 2023
Host:
0
Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442//
Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT
Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences:
Processing $rem in /home/phung/.qchemrc:
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
H2O_frequencies
$end
$molecule
read
$end
$rem
BASIS = 6-31G
GUI = 2
JOB_TYPE = Frequency
METHOD = B3LYP
SCF_CONVERGENCE = 8
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -0.0000000000 -0.0000000000 0.1142593540
2 H -0.7910576196 0.0000000000 -0.4570374159
3 H 0.7910576196 0.0000000000 -0.4570374159
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 9.01144135 hartrees
There are 5 alpha and 5 beta electrons
Requested basis set is 6-31G
There are 7 shells and 13 basis functions
Total QAlloc Memory Limit 8000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.975783
H ( 3) 0.975783 1.582115
A cutoff of 1.0D-12 yielded 28 shell pairs
There are 103 function pairs
Smallest overlap matrix eigenvalue = 7.14E-02
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.000000 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -76.3788440235 2.31e-01
2 -76.3158026738 6.52e-02
3 -76.2793315492 8.27e-02
4 -76.3861039425 5.21e-04
5 -76.3861099582 8.57e-05
6 -76.3861100808 6.05e-06
7 -76.3861100817 6.94e-07
8 -76.3861100817 6.59e-08
9 -76.3861100817 1.71e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 0.11s wall 0.00s
SCF energy in the final basis set = -76.3861100817
Total energy in the final basis set = -76.3861100817
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-19.134 -1.006 -0.530 -0.349 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
Beta MOs, Restricted
-- Occupied --
-19.134 -1.006 -0.530 -0.349 -0.290
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409
4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.717761
2 H 0.358880
3 H 0.358880
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -2.3983
Tot 2.3983
Quadrupole Moments (Debye-Ang)
XX -4.1143 XY -0.0000 YY -7.2015
XZ -0.0000 YZ 0.0000 ZZ -6.2450
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -1.1807 XYZ -0.0000
YYZ -0.3663 XZZ 0.0000 YZZ 0.0000
ZZZ -1.2789
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.0896 XXXY -0.0000 XXYY -2.1379
XYYY -0.0000 YYYY -5.1962 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -1.8118 XYZZ -0.0000 YYZZ -1.9613
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -6.3262
-----------------------------------------------------------------
Calculating MO derivatives via CPSCF
1 0 12 0.0920718
2 0 12 0.0032591
3 0 12 0.0001516
4 6 6 0.0000065
5 12 0 0.0000000 Converged
Polarizability Matrix (a.u.)
1 2 3
1 -7.4957072 -0.0000000 -0.0000000
2 -0.0000000 -1.4505102 0.0000000
3 -0.0000000 0.0000000 -4.7034843
Calculating analytic Hessian of the SCF energy
Direct stationary perturbation theory relativistic correction:
rels = 0.029940146664
relv = -0.111187088841
rel2e = 0.030837269094
E_rel = -0.050409673084
**********************************************************************
** **
** 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: 1618.10 3614.36 3779.40
Force Cnst: 1.6841 7.9807 9.1365
Red. Mass: 1.0917 1.0369 1.0856
IR Active: YES YES YES
IR Intens: 68.501 4.379 8.871
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
O -0.000 0.000 -0.075 -0.000 -0.000 0.044 -0.072 -0.000 -0.000
H -0.380 -0.000 0.594 -0.614 0.000 -0.349 0.572 -0.000 0.413
H 0.380 -0.000 0.594 0.614 0.000 -0.349 0.572 0.000 -0.413
TransDip 0.000 -0.000 0.265 0.000 -0.000 0.067 0.095 0.000 -0.000
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
This Molecule has 0 Imaginary Frequencies
Zero point vibrational energy: 12.883 kcal/mol
Atom 1 Element O Has Mass 15.99491
Atom 2 Element H Has Mass 1.00783
Atom 3 Element H Has Mass 1.00783
Molecular Mass: 18.010570 amu
Principal axes and moments of inertia in amu*Bohr^2:
1 2 3
Eigenvalues -- 2.08638 4.50434 6.59072
X 1.00000 0.00000 -0.00000
Y 0.00000 -0.00000 1.00000
Z -0.00000 1.00000 0.00000
Rotational Symmetry Number is 2
The Molecule is an Asymmetric Top
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.889 kcal/mol
Vibrational Enthalpy: 12.885 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 34.608 cal/mol.K
Rotational Entropy: 10.525 cal/mol.K
Vibrational Entropy: 0.007 cal/mol.K
Total Enthalpy: 15.255 kcal/mol
Total Entropy: 45.140 cal/mol.K
Total job time: 0.58s(wall), 0.56s(cpu)
Wed Feb 8 18:03:36 2023
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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