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Software Introduction
ACES II |
ACES II is a modular program for ab initio calculations. One of the main features of the program is the ability to treat electron correlation very accurately using Many Body Perturbation Theory (MBPT) and Coupled Cluster (CC) methods. The Equation-of-motion Coupled Cluster methods (EOM-CC) may be used to study excited states. Gradient techniques are implemented for SCF and the following correlated levels of theory : MBPT(2), MBPT(3), MBPT(4), CCD, QCISD, CCSD, QCISD(T), and CCSD(T) for both restricted and unrestricted Hartree-Fock reference functions. In addition, for the MBPT(2), MBPT(3), CCSD, and CCSD(T) methods, gradients are available for restricted open-shell Hartree-Fock (ROHF) reference functions. Gradients are also available for certain CCSD calculations based on quasi-restricted Hartree-Fock (QRHF) reference functions, namely those for high-spin doublet cases and, more recently, two-determinant CCSD (TD-CCSD) calculations for open-shell singlet states, where the open-shell orbitals have different symmetries. Efficient algorithms for geometry optimization and transition state location have also been included, and may be used at all levels of theory for which analytical gradients are available. The input for ACES II is based on keywords specified in the ACES2 namelist, and it is very easy to set up. The input file is referred to as the ZMAT file and it contains up to four sections.
All sections of the ZMAT file should be in upper case. The ZMAT file must terminate with a blank line. |
Examples |
Example 1. Geometry optimisation of water Note: All explanations are given in red. |
| Example 1. Geometry optimisation of water This example is a geometry optimisation of water at the SCF level with the 6-31G** basis set. In this example, a z-matrix is used to specify the geometry. Standard Pople basis sets can be specified using the keywords: STO-3G, 3-21G, 4-31G, 6-31G, 6-31G*, 6-31G**, 6-311G, 6-311G*, and 6-311G**. For other basis sets, please refer to the user manual for details. The variables to be optimised are indicated by a asterisk (*) in the z-matrix. No other specification is required since ACES II will automatically determine that a geometry optimisation is required. Cartesian coordinates can also be used by including COORDINATE=CARTESIAN in the ACES2 namelist. The Cartesian coordinates are assumed to be in Angstrom, unless the keyword UNITS=BOHR is included in the namelist. |
Input |
ex1.zmat
RHF/6-31G** GEOMETRY OPTIMIZATION OF WATER Title line.
O
H 1 R*
H 1 R* 2 A*
Empty line to indicate end of z-matrix, followed by variable specification.
R=1.07 Distance to be optimised is indicated by * in z-matrix.
A=106. Angle to be optimised is indicated by * in z-matrix.
Empty line to indicate end of variable specification, followed by ACES2 namelist.
*ACES2(CALC=SCF,BASIS=6-31G**,MEMORY=4000000)
ZMAT file must be terminated with a blank line.CALC=SCF - requests a SCF calculation (default is restricted Hartree-Fock) BASIS=6-31G** - specifies basis set MEMORY=4000000 - requests 4000000 words of core memory to be used (default is 6500000) Default molecular charge is 0, and default spin multiplicity is 1. Input file (gzipped) ex1.zmat can be downloaded here. |
Output |
ex1.out
*******************************************************
* ACES2: Advanced Concepts in Electronic Structure II *
*******************************************************
Summary of the input control parameters, with defaults and options specified in the zmat input file.
Quantum Theory Project
University of Florida
Gainesville, FL 32611
-------------------------------------------------------------------
ACES2 Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
PRINT IPRNT 0 ***
CALCLEVEL ICLLVL SCF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
CC_CONV ICCCNV 10D- 7 ***
SCF_CONV ISCFCV 10D- 7 ***
XFORM_TOL IXFTOL 10D- 11 ***
CC_MAXCYC ICCCYC 0 cycles
LINDEP_TOL ILINDP 5 ***
RDO IRDOFM OFF [ 0] ***
SCF_EXTRAPO IRPP ON [ 1] ***
REFERENCE IREFNC RHF [ 0] ***
CC_EXPORDER ICCEOR 0 ***
TAMP_SUM IEVERY 0 ***
NTOP_TAMP ITOPT2 15 ***
DAMPSCF ISCFDP 20 x 0.01
SCF_MAXCYC ISCFCY 150 cycles
OCCUPATION IOCCU ESTIMATED BY SCF
PROPS IPROPS OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
SCF_EXPORDE IRPPOR 6 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
BRUECKNER IBRKNR OFF [ 0] ***
XFIELD IXEFLD 0 x 10-6
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
SAVE_INTS ISVINT OFF [ 0] ***
DROPMO IDRPMO NONE
CHARGE ICHRGE 0 ***
MULTIPLICTY IMULTP 1 ***
CPHF_CONVER ICPHFT 10D- 12 ***
CPHF_MAXCYC ICPHFC 64 cycles
INCORE INCORE OFF [ 0] ***
MEMORY_SIZE IMEMSZ 4000000 words
FILE_RECSIZ IFLREC 4096 words
NON-HF INONHF OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
SCF_EXPSTAR IRPPLS 8 ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
FILE_STRIPE ISTRIP 0 ***
HBAR IHBAR OFF [ 0] ***
CACHE_RECS ICHREC 19 ***
GUESS IGUESS MOREAD [ 0] ***
JODA_PRINT IJPRNT 0 ***
METHOD INR NR [ 0] ***
CONVERGENCE ICONTL 4 H/bohr
EIGENVECTOR IVEC 1 ***
NEGEVAL IDIE ABORT [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
MAX_STEP IMXSTP 300 millibohr
VIBRATION IVIB NO [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
INTEGRALS INTTYP VMOL [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
POINTS IGRDFD DOUBLE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
SYMMETRY ISYM ON [ 0] ***
BASIS IBASIS 6-31G**
SPHERICAL IDFGHI OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
PERT_ORB IPTORB STANDARD [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
COORDINATES ICOORD INTERNAL [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
SCF_PRINT ISCFPR 0 ***
ECP IECP OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
HFSTABILITY ISTABL OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
BRUCK_CONV IBRTOL 10D- 4 ***
UNITS IUNITS ANGSTROM [ 0] ***
FD_USEGROUP IFDGRP FULL [ 0] ***
FD_PROJECT IFDPRJ ON [ 0] ***
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
VTRAN IVTRAN FULL/PARTIAL [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
EXCITE IEXCIT NONE [ 0] ***
ZETA_CONV IZTACN 10D- 7 ***
TREAT_PERT ITREAT SIMULTANEOUS [ 0] ***
ESTATE_PROP IEXPRP OFF [ 0] ***
OPT_MAXCYC IOPTCY 50 ***
ABCDTYPE IABCDT STANDARD [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
FOCK IFOCK PK [ 0] ***
ESTATE_MAXC IEXMXC 20 ***
ESTATE_TOL IEXTOL 10D- 5 ***
DIRECT IDIRCT OFF [ 0] ***
GAMMA_ABCD IGABCD DISK [ 0] ***
ZETA_TYPE IZTYPE DIIS [ 1] ***
ZETA_MAXCYC IZMAXC 50 ***
RESRAMAN IRESRM OFF [ 0] ***
PSI IPSI OFF [ 0] ***
EA_CALC IEACLC NONE [ 0] ***
TDHF ITDHF OFF [ 0] ***
FUNCTIONAL IFNCTL BLYP [ 4] ***
EOM_MAXCYC IEOMCY 50 cycles
EOMPROP IEOMPR CILIKE [ 0] ***
ABCDFULL IABCDF ON [ 1] ***
INTGRL_TOL IINTOL 10D- 14 ***
DAMP_TYP IDMPTY NONE [ 0] ***
DAMP_TOL IDMPTL 10 x 0.01
LSHF_A1 ILSHA1 0 x 0.01
LSHF_B1 ILSHB1 0 x 0.01
POLYRATE IPOLYR OFF [ 0] ***
IP_CALC IIPCLC NONE [ 0] ***
IP_SEARCH IPTYPE VALENCE [ 0] ***
EOMREF IEOM NONE [ 0] ***
SOLVENT ISOLV 0 ***
EE_SEARCH EETYPE LOWEST [ 0] ***
EOM_PRJCT IEOMPR NO [ 0] ***
NEWVRT INWVRT OFF [ 0] ***
HBARABCD IABCD OFF [ 1] ***
HBARABCI IABCI OFF [ 1] ***
NT3EOMEE INT3EE NONE [ 0] ***
NOREORI INOREO OFF [ 0] ***
KS_POT IKSPOT HF [ 0] ***
DIP_CALC IDIPC NONE [ 0] ***
DEA_CALC IDEAC NONE [ 0] ***
PROGRAM IPROG ACES2 [ 2] ***
CCR12 ICCR12 OFF [ 0] ***
EOMXFIELD IXEOMF 0 x 10-6
EOMYFIELD IYEOMF 0 x 10-6
EOMZFIELD IZEOMF 0 x 10-6
INSERTF IINSF OFF [ 0] ***
GRAD_CALC IGRDCL ANALYTICAL [ 0] words
IMEM_SIZE IMEMSZ 2000000 ***
MAKERHF IMKRHF OFF [ 0] ***
GLOBAL_MEM IGLBMM 0 words
PRP_INTS IPRPNT PARTIAL [ 0] ***
FNO_KEEP IFNOKP 0 percent
FNO_POST IFNOPT SCF [ 0] ***
FNO_ACTIVE IFNOAC 0 percent
NATURAL INAT OFF [ 0] ***
UNO_REF IUNO_R OFF [ 0] ***
UNO_CHARGE IUNO_C 0 ***
UNO_MULT IUNO_M 1 ***
RAMAN IRAMAN OFF [ 0] ***
KUCHARSK IKUCH OFF [ 0] ***
-------------------------------------------------------------------
3 entries found in Z-matrix
Job Title : RHF/6-31G** GEOMETRY OPTIMIZATION OF WATER
@FETCHZ-I, Ordering of first two atoms in the Z-matrix has been changed.
There are 2 unique internal coordinates.
Of these, 2 will be optimized.
User supplied Z-matrix:
--------------------------------------------------------------------------------
SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
TO (ANGST) WRT (DEG) WRT (DEG)
--------------------------------------------------------------------------------
H
O 1 R
H 2 R 1 A
*Initial values for internal coordinates*
Name Value
R 1.070000
A 106.000000
--------------------------------------------------------------------------------
@symmetry-i, Coordinates after COM shift
-0.108763246184 0.000000000000 -1.940047823115
-0.108763246184 0.000000000000 0.081958984664
1.834914447061 0.000000000000 0.639299594605
Rotational constants (in cm-1):
7.61328 11.45261 22.71021
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.614846438250 1.080687734993 0.000000000000
0.000000000000 -0.136186338844 0.000000000000
1.614846438250 1.080687734993 0.000000000000
********************************************************************************
The full molecular point group is C2v . Symmetry deduced by the program.
The largest Abelian subgroup of the full molecular point group is C2v .
The computational point group is C2v .
********************************************************************************
--------------------------------------------------------------------------------
Analysis of internal coordinates specified by Z-matrix
--------------------------------------------------------------------------------
*The nuclear repulsion energy is 8.22256 a.u.
*There are 2 degrees of freedom within the tot. symm. molecular subspace.
*Z-matrix requests optimization of 2 coordinates.
*The optimization is unconstrained and your Z-matrix is great.
--------------------------------------------------------------------------------
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr) Starting geometry.
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.61484644 1.08068773
O 8 0.00000000 0.00000000 -0.13618634
H 1 0.00000000 1.61484644 1.08068773
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 1.07000 0.00000
H [ 3] 1.70908 1.07000 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 8.2225577902 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.00000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.04000 seconds.
cpu time: 0 h 0 min 0.05 sec; real time: 0 h 0 min 0 sec (100.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
@VSCF-I, There are 25 functions in the AO basis.
@VSCF-I, There are 4 irreducible representations.
Irrep # of functions
1 12
2 4
3 7
4 2
@VSCF-I, Parameters for SCF calculation:
SCF reference function: RHF
Maximum number of iterations: 150
Full symmetry point group: C2v
Computational point group: C2v
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(- 7)
RPP convergence acceleration: ON
Latest start for RPP: 8
RPP order: 6
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.010 seconds.
@INITGES-I, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Occupations for Irrep.
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 8.2225577902 0.0000000000D+00
1 -68.4538810268 0.2437244635D+01
2 -70.3210262804 0.6598006154D+01
3 -73.2290361475 0.6780700154D+01
4 -73.9712484952 0.4080342400D+01
5 -74.9209777885 0.3965994629D+01
6 -75.4407767055 0.1122546502D+01
7 -75.7432127597 0.1038235449D+01
8 -75.8837145850 0.4344339805D+00
9 -75.9961696274 0.2298413361D+00
10 -75.9962168159 0.4366754803D-02
11 -75.9962266139 0.2756095153D-02
12 -75.9962268710 0.4999235346D-03
13 -75.9962268717 0.1777113872D-04
14 -75.9962268717 0.3486364512D-05
15 -75.9962268717 0.7918685272D-06
16 -75.9962268717 0.1688451545D-06
@VSCF-I, SCF has converged.
SCF energy converged for starting geometry.Molecular orbitals with corresponding energies and symmetry.
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113957 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -20.5790590593 -559.9849191951 A1 A1 (1)
2 2 -1.2892605509 -35.0825790121 A1 A1 (1)
3 17 -0.6496760301 -17.6785915332 B1 B1 (3)
4 3 -0.5457946534 -14.8518342847 A1 A1 (1)
5 13 -0.4903390403 -13.3428096538 B2 B2 (2)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
6 4 0.1848595111 5.0302853043 A1 A1 (1)
7 18 0.2722136596 7.4073136063 B1 B1 (3)
8 19 0.9672546500 26.3203490246 B1 B1 (3)
9 5 0.9951477261 27.0793585540 A1 A1 (1)
10 6 1.1315171326 30.7901604376 A1 A1 (1)
11 14 1.1681102874 31.7859112525 B2 B2 (2)
12 20 1.3017390493 35.4221363695 B1 B1 (3)
13 7 1.3913862281 37.8615612256 A1 A1 (1)
14 24 1.7973962291 48.9096600201 A2 A2 (4)
15 8 1.8329624136 49.8774655395 A1 A1 (1)
16 15 1.9310256703 52.5459036202 B2 B2 (2)
17 9 2.4134237145 65.6726276857 A1 A1 (1)
18 21 2.4541198570 66.7800265237 B1 B1 (3)
19 22 2.5747648750 70.0629458473 B1 B1 (3)
20 16 2.8454596898 77.4289295666 B2 B2 (2)
21 25 2.8552896527 77.6964165767 A2 A2 (4)
22 10 3.1567977452 85.9008725888 A1 A1 (1)
23 11 3.5038476240 95.3445841704 A1 A1 (1)
24 23 3.8046703058 103.5303891983 B1 B1 (3)
25 12 4.0545773454 110.3307085419 A1 A1 (1)
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 1 sec ( 2.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.6148464383
3 z 1.0806877350
4 H #1 2 x 0.0000000000
5 y 1.6148464383
6 z 1.0806877350
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1361863388
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y -0.1655485564
H #1 z 0.1094047743
O #2 z -0.1094047743
H #1 1 0.0000000000 -0.0827742782 0.0547023871
H #1 2 0.0000000000 0.0827742782 0.0547023871
O #2 0.0000000000 0.0000000000 -0.1094047743
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
1st optimization cycle.
JODA beginning optimization cycle # 1.
OriVec is -1.685066249534011E-016 -1.00000000000000
2.750039875812026E-016 -2
Internal coordinate forces and energy gradients (atomic units): Forces.
R dV/dR R dV/dR R dV/dR
[R ] 2.02201 0.0990272 [R ] 2.02201 0.0990272 [A ] 1.85005 0.0123899
Optimization cycle 1. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 1.000000 0.000000
A 0.000000 0.250000
The eigenvectors of the Hessian matrix:
R A
R 0.000000 1.000000
A 1.000000 0.000000
The eigenvalues of the Hessian matrix:
0.25000 1.00000
Gradients along Hessian eigenvectors:
0.01239 0.14005
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.11074.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R 0.0990271962 -0.0524029393 1.0700000000 1.0175970607
A 0.0123899181 -2.8395600569 106.0000000000 103.1604399431
--------------------------------------------------------------------------
Minimum force: 0.012389918 / RMS force: 0.070568745
Updating structure...
@symmetry-i, Coordinates after COM shift
-0.104778931900 0.000000000000 -1.839873941317
-0.104778931900 0.000000000000 0.083105670216
1.767696189996 0.000000000000 0.520926985654
Rotational constants (in cm-1):
8.44120 13.15718 23.55022
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.506614092834 1.061239237770 0.000000000000
0.000000000000 -0.133735473948 0.000000000000
1.506614092834 1.061239237770 0.000000000000
NewVec is 0.000000000000000E+000 -1.00000000000000
7.368994023788339E-017 -2
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.50661409 1.06123924
O 8 0.00000000 0.00000000 -0.13373547
H 1 0.00000000 1.50661409 1.06123924
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 1.01760 0.00000
H [ 3] 1.59453 1.01760 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 8.6522910174 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.00000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.04000 seconds.
cpu time: 0 h 0 min 0.05 sec; real time: 0 h 0 min 0 sec (100.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.000 seconds.
@INITGES-I, Routine entered.
@SORTHO-I, Orthonormalizing initial guess.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -75.9493965938 0.0000000000D+00
1 -76.0123748306 0.4438531202D+00
2 -76.0131293953 0.2857343227D-01
3 -76.0132133858 0.8152556069D-02
4 -76.0132301510 0.2897969318D-02
5 -76.0132308239 0.5855737126D-03
6 -76.0132308516 0.1335472629D-03
7 -76.0132308526 0.3106626454D-04
8 -76.0132308527 0.8316153604D-05
9 -76.0132308527 0.1470577720D-05
10 -76.0132308527 0.1958236846D-06
@VSCF-I, SCF has converged.
SCF for 1st cycle of optimization.
E(SCF)= -76.0132308527 0.2937652577D-07
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 0 sec (100.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.5066140928
3 z 1.0612392378
4 H #1 2 x 0.0000000000
5 y 1.5066140928
6 z 1.0612392378
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1337354739
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y -0.1054813483
H #1 z 0.0846149177
O #2 z -0.0846149177
H #1 1 0.0000000000 -0.0527406742 0.0423074588
H #1 2 0.0000000000 0.0527406742 0.0423074588
O #2 0.0000000000 0.0000000000 -0.0846149177
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
JODA beginning optimization cycle # 2.
Retrieving information from last optimization cycle.
OriVec is 0.000000000000000E+000 -1.00000000000000
7.368994023788339E-017 -2
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R ] 1.92298 0.0676118 [R ] 1.92298 0.0676118 [A ] 1.80049 -0.0007172
Hessian from cycle 1 read.
BFGS update using last two gradients and previous step.
Optimization cycle 2. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 0.317608 -0.001040
A -0.001040 0.267412
The eigenvectors of the Hessian matrix:
R A
R 0.020711 0.999786
A 0.999786 -0.020711
The eigenvalues of the Hessian matrix:
0.26739 0.31763
Gradients along Hessian eigenvectors:
0.00126 0.09561
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.21288.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R 0.0676118382 -0.1126485376 1.0175970607 0.9049485231
A -0.0007172418 0.0865750779 103.1604399431 103.2470150210
--------------------------------------------------------------------------
Minimum force: 0.000717242 / RMS force: 0.047811479
Updating structure...
@symmetry-i, Coordinates after COM shift
-0.093146820860 0.000000000000 -1.636339685927
-0.093146820860 0.000000000000 0.073765056473
1.571454082974 0.000000000000 0.465635010583
Rotational constants (in cm-1):
10.67261 16.61678 29.83506
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.340633599629 0.942860249201 0.000000000000
0.000000000000 -0.118817565169 0.000000000000
1.340633599629 0.942860249201 0.000000000000
NewVec is 1.522071048496246E-016 -1.00000000000000
4.140665372449418E-016 -2
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.34063360 0.94286025
O 8 0.00000000 0.00000000 -0.11881757
H 1 0.00000000 1.34063360 0.94286025
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 0.90495 0.00000
H [ 3] 1.41887 0.90495 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 9.7291100356 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.00000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.04000 seconds.
cpu time: 0 h 0 min 0.05 sec; real time: 0 h 0 min 0 sec (100.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.010 seconds.
@INITGES-I, Routine entered.
@SORTHO-I, Orthonormalizing initial guess.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -75.5619805778 0.0000000000D+00
1 -76.0128646270 0.1693331635D+01
2 -76.0185425339 0.8667834547D-01
3 -76.0195391103 0.2350887225D-01
4 -76.0196076842 0.5874587860D-02
5 -76.0196125670 0.1418916998D-02
6 -76.0196127308 0.3816935275D-03
7 -76.0196127327 0.4243267204D-04
8 -76.0196127328 0.7786896672D-05
9 -76.0196127328 0.7832226168D-06
10 -76.0196127328 0.2012769049D-06
@VSCF-I, SCF has converged.
E(SCF)= -76.0196127328 0.2938392707D-07
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 0 sec (100.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.3406335996
3 z 0.9428602492
4 H #1 2 x 0.0000000000
5 y 1.3406335996
6 z 0.9428602492
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1188175652
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y 0.0937448731
H #1 z -0.0540296922
O #2 z 0.0540296922
H #1 1 0.0000000000 0.0468724365 -0.0270148461
H #1 2 0.0000000000 -0.0468724365 -0.0270148461
O #2 0.0000000000 0.0000000000 0.0540296922
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
JODA beginning optimization cycle # 3.
Retrieving information from last optimization cycle.
OriVec is 1.522071048496246E-016 -1.00000000000000
4.140665372449418E-016 -2
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R ] 1.71010 -0.0535171 [R ] 1.71010 -0.0535171 [A ] 1.80200 -0.0135464
Hessian from cycle 2 read.
BFGS update using last two gradients and previous step.
Optimization cycle 3. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 0.569235 0.043973
A 0.043973 0.270587
The eigenvectors of the Hessian matrix:
R A
R 0.142703 0.989766
A -0.989766 0.142703
The eigenvalues of the Hessian matrix:
0.26425 0.57558
Gradients along Hessian eigenvectors:
0.00261 -0.07684
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.09683.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R -0.0535170881 0.0489179989 0.9049485231 0.9538665220
A -0.0135464156 1.6511468501 103.2470150210 104.8981618711
--------------------------------------------------------------------------
Minimum force: 0.013546416 / RMS force: 0.039035779
Updating structure...
@symmetry-i, Coordinates after COM shift
-0.097475221640 0.000000000000 -1.727613262277
-0.097475221640 0.000000000000 0.074933093952
1.644477327521 0.000000000000 0.538370989278
Rotational constants (in cm-1):
9.59034 14.62358 27.86379
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.429080413397 0.975642442123 0.000000000000
0.000000000000 -0.122948718590 0.000000000000
1.429080413397 0.975642442123 0.000000000000
NewVec is 1.314986874894206E-016 -1.00000000000000
-3.884396616933006E-016 -2
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.42908041 0.97564244
O 8 0.00000000 0.00000000 -0.12294872
H 1 0.00000000 1.42908041 0.97564244
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 0.95387 0.00000
H [ 3] 1.51247 0.95387 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 9.2262073968 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.01000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.03000 seconds.
cpu time: 0 h 0 min 0.04 sec; real time: 0 h 0 min 1 sec ( 4.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.000 seconds.
@INITGES-I, Routine entered.
@SORTHO-I, Orthonormalizing initial guess.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -75.9152945070 0.0000000000D+00
1 -76.0223993066 0.2750186425D+00
2 -76.0232950143 0.4053483880D-01
3 -76.0233426950 0.7604429407D-02
4 -76.0233497655 0.2171558722D-02
5 -76.0233506641 0.5509831083D-03
6 -76.0233507052 0.1643507564D-03
7 -76.0233507059 0.2768288045D-04
8 -76.0233507060 0.5771666936D-05
9 -76.0233507060 0.8164186018D-06
10 -76.0233507060 0.1312456644D-06
@VSCF-I, SCF has converged.
E(SCF)= -76.0233507060 0.2961672130D-07
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 0 sec (100.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.4290804134
3 z 0.9756424421
4 H #1 2 x 0.0000000000
5 y 1.4290804134
6 z 0.9756424421
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1229487186
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y -0.0173225528
H #1 z 0.0162675757
O #2 z -0.0162675757
H #1 1 0.0000000000 -0.0086612764 0.0081337879
H #1 2 0.0000000000 0.0086612764 0.0081337879
O #2 0.0000000000 0.0000000000 -0.0162675757
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
JODA beginning optimization cycle # 4.
Retrieving information from last optimization cycle.
OriVec is 1.314986874894206E-016 -1.00000000000000
-3.884396616933006E-016 -2
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R ] 1.80255 0.0118240 [R ] 1.80255 0.0118240 [A ] 1.83082 -0.0021086
Hessian from cycle 3 read.
BFGS update using last two gradients and previous step.
Optimization cycle 4. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 0.700344 0.029453
A 0.029453 0.263286
The eigenvectors of the Hessian matrix:
R A
R 0.066935 0.997757
A -0.997757 0.066935
The eigenvalues of the Hessian matrix:
0.26131 0.70232
Gradients along Hessian eigenvectors:
0.00322 0.01654
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.02027.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R 0.0118240332 -0.0091030461 0.9538665220 0.9447634759
A -0.0021086353 0.6148038881 104.8981618711 105.5129657591
--------------------------------------------------------------------------
Minimum force: 0.002108635 / RMS force: 0.008492765
Updating structure...
@symmetry-i, Coordinates after COM shift
-0.096263819880 0.000000000000 -1.712160572482
-0.096263819880 0.000000000000 0.073183520926
1.624040105682 0.000000000000 0.550685285910
Rotational constants (in cm-1):
9.77013 14.78496 28.80481
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.421259738326 0.959573501715 0.000000000000
0.000000000000 -0.120923739410 0.000000000000
1.421259738326 0.959573501715 0.000000000000
NewVec is -2.652212190577905E-016 -1.00000000000000
6.639810764237350E-016 -2
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.42125974 0.95957350
O 8 0.00000000 0.00000000 -0.12092374
H 1 0.00000000 1.42125974 0.95957350
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 0.94476 0.00000
H [ 3] 1.50420 0.94476 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 9.3136584419 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.01000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.03000 seconds.
cpu time: 0 h 0 min 0.04 sec; real time: 0 h 0 min 1 sec ( 4.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.000 seconds.
@INITGES-I, Routine entered.
@SORTHO-I, Orthonormalizing initial guess.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -76.0198226554 0.0000000000D+00
1 -76.0235587539 0.1029571750D+00
2 -76.0235998365 0.1021880159D-01
3 -76.0236034837 0.2272213114D-02
4 -76.0236043035 0.6108387049D-03
5 -76.0236043807 0.1956773794D-03
6 -76.0236043835 0.5308842383D-04
7 -76.0236043835 0.5564822823D-05
8 -76.0236043835 0.8121401992D-06
@VSCF-I, SCF has converged.
E(SCF)= -76.0236043835 0.9797557243D-07
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 0 sec (100.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.4212597383
3 z 0.9595735017
4 H #1 2 x 0.0000000000
5 y 1.4212597383
6 z 0.9595735017
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1209237394
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y -0.0019943463
H #1 z 0.0032429986
O #2 z -0.0032429986
H #1 1 0.0000000000 -0.0009971731 0.0016214993
H #1 2 0.0000000000 0.0009971731 0.0016214993
O #2 0.0000000000 0.0000000000 -0.0032429986
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
JODA beginning optimization cycle # 5.
Retrieving information from last optimization cycle.
OriVec is -2.652212190577905E-016 -1.00000000000000
6.639810764237350E-016 -2
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R ] 1.78534 0.0017752 [R ] 1.78534 0.0017752 [A ] 1.84155 -0.0012271
Hessian from cycle 4 read.
BFGS update using last two gradients and previous step.
Optimization cycle 5. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 0.617811 0.076292
A 0.076292 0.255120
The eigenvectors of the Hessian matrix:
R A
R 0.197799 0.980243
A -0.980243 0.197799
The eigenvalues of the Hessian matrix:
0.23972 0.63321
Gradients along Hessian eigenvectors:
0.00170 0.00222
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.00713.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R 0.0017751578 -0.0018095701 0.9447634759 0.9429539058
A -0.0012271289 0.3584543574 105.5129657591 105.8714201165
--------------------------------------------------------------------------
Minimum force: 0.001227129 / RMS force: 0.001525947
Updating structure...
@symmetry-i, Coordinates after COM shift
-0.095910715671 0.000000000000 -1.709481721459
-0.095910715671 0.000000000000 0.072442780321
1.618082982867 0.000000000000 0.559762522807
Rotational constants (in cm-1):
9.80422 14.77156 29.15519
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.421903991024 0.953790156006 0.000000000000
0.000000000000 -0.120194932510 0.000000000000
1.421903991024 0.953790156006 0.000000000000
NewVec is -2.639499636721840E-016 -1.00000000000000
4.294401502480710E-016 -2
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.42190399 0.95379016
O 8 0.00000000 0.00000000 -0.12019493
H 1 0.00000000 1.42190399 0.95379016
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 0.94295 0.00000
H [ 3] 1.50488 0.94295 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 9.3306972441 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.00000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.04000 seconds.
cpu time: 0 h 0 min 0.05 sec; real time: 0 h 0 min 1 sec ( 5.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.000 seconds.
@INITGES-I, Routine entered.
@SORTHO-I, Orthonormalizing initial guess.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -76.0233189123 0.0000000000D+00
1 -76.0236106313 0.2621398258D-01
2 -76.0236143694 0.2915804070D-02
3 -76.0236146269 0.6784682952D-03
4 -76.0236146870 0.1524095323D-03
5 -76.0236146958 0.7664455527D-04
6 -76.0236146960 0.1469869350D-04
7 -76.0236146960 0.1145438248D-05
8 -76.0236146960 0.2259374526D-06
@VSCF-I, SCF has converged.
E(SCF)= -76.0236146960 0.3883730049D-07
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 0 sec (100.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.4219039910
3 z 0.9537901560
4 H #1 2 x 0.0000000000
5 y 1.4219039910
6 z 0.9537901560
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1201949325
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y 0.0004914827
H #1 z 0.0000724830
O #2 z -0.0000724830
H #1 1 0.0000000000 0.0002457414 0.0000362415
H #1 2 0.0000000000 -0.0002457414 0.0000362415
O #2 0.0000000000 0.0000000000 -0.0000724830
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
JODA beginning optimization cycle # 6.
Retrieving information from last optimization cycle.
OriVec is -2.639499636721840E-016 -1.00000000000000
4.294401502480710E-016 -2
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R ] 1.78192 -0.0001742 [R ] 1.78192 -0.0001742 [A ] 1.84780 -0.0003155
Hessian from cycle 5 read.
BFGS update using last two gradients and previous step.
Optimization cycle 6. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 0.699059 0.099708
A 0.099708 0.222797
The eigenvectors of the Hessian matrix:
R A
R 0.196970 0.980410
A -0.980410 0.196970
The eigenvalues of the Hessian matrix:
0.20277 0.71909
Gradients along Hessian eigenvectors:
0.00026 -0.00030
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.00135.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R -0.0001742486 0.0000601783 0.9429539058 0.9430140841
A -0.0003154545 0.0770002546 105.8714201165 105.9484203712
--------------------------------------------------------------------------
Minimum force: 0.000174249 / RMS force: 0.000254827
Updating structure...
@symmetry-i, Coordinates after COM shift
-0.095880100392 0.000000000000 -1.709719697512
-0.095880100392 0.000000000000 0.072318524807
1.617566481019 0.000000000000 0.561972523524
Rotational constants (in cm-1):
9.80223 14.75470 29.20342
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.422716128964 0.953002231947 0.000000000000
0.000000000000 -0.120095639727 0.000000000000
1.422716128964 0.953002231947 0.000000000000
NewVec is 0.000000000000000E+000 -1.00000000000000
1.560709128156738E-016 -2
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
H 1 0.00000000 -1.42271613 0.95300223
O 8 0.00000000 0.00000000 -0.12009564
H 1 0.00000000 1.42271613 0.95300223
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 0.94301 0.00000
H [ 3] 1.50574 0.94301 0.00000
MOLECU-I, ITOP 475195
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 9.3299235172 a.u.
@CLCNRXLFT-I, NROWXLFT 4095
required memory for a1 array 2108956 words
required memory for a2 array 140266 words
@CLCNRXLFT-I, NROWXLFT 4095
@MOLECU-I, One electron integrals required 0.00000 seconds.
@TWOEL-I, 3202 integrals of symmetry type I I I I
@TWOEL-I, 5205 integrals of symmetry type I J I J
@TWOEL-I, 3314 integrals of symmetry type I I J J
@TWOEL-I, 1896 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 13617.
@MOLECU-I, Two electron integrals required 0.04000 seconds.
cpu time: 0 h 0 min 0.05 sec; real time: 0 h 0 min 0 sec (100.0%)
cpu time: 0 h 0 min 0.01 sec; real time: 0 h 0 min 0 sec (100.0%)
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 1 1 0
@MKPK2-I, There are 11721 unique AO integrals.
AO integral reading and sorting required 0.010 seconds.
@INITGES-I, Routine entered.
@SORTHO-I, Orthonormalizing initial guess.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -76.0236077094 0.0000000000D+00
1 -76.0236148858 0.1774018701D-02
2 -76.0236149770 0.2348536528D-03
3 -76.0236149802 0.5887787113D-04
4 -76.0236149806 0.1154181789D-04
5 -76.0236149806 0.7585841872D-05
6 -76.0236149806 0.1366769408D-05
7 -76.0236149806 0.1072592009D-06
@VSCF-I, SCF has converged.
E(SCF)= -76.0236149806 0.1727393173D-07
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
@ENDSCF-I, VSCF finished.
cpu time: 0 h 0 min 0.02 sec; real time: 0 h 0 min 0 sec (100.0%)
One- and two-electron integral derivatives are calculated
for RHF gradients and dipole moments.
Cartesian gaussians are used.
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 H #1 1 x 0.0000000000
2 y -1.4227161290
3 z 0.9530022319
4 H #1 2 x 0.0000000000
5 y 1.4227161290
6 z 0.9530022319
7 O #2 x 0.0000000000
8 y 0.0000000000
9 z -0.1200956397
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
1 H #1 y 2 - 5
2 H #1 z 3 + 6
3 O #2 z 9
4 H #1 x 1 + 4
5 O #2 x 7
6 H #1 y 2 + 5
7 H #1 z 3 - 6
8 O #2 y 8
9 H #1 x 1 - 4
Translational invariance is used.
H #1 y 0.0001443488
H #1 z -0.0000128353
O #2 z 0.0000128353
H #1 1 0.0000000000 0.0000721744 -0.0000064177
H #1 2 0.0000000000 -0.0000721744 -0.0000064177
O #2 0.0000000000 0.0000000000 0.0000128353
cpu time: 0 h 0 min 0.06 sec; real time: 0 h 0 min 0 sec (100.0%)
JODA beginning optimization cycle # 7.
Retrieving information from last optimization cycle.
OriVec is 0.000000000000000E+000 -1.00000000000000
1.560709128156738E-016 -2
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R ] 1.78204 -0.0000615 [R ] 1.78204 -0.0000615 [A ] 1.84915 -0.0000683
Hessian from cycle 6 read.
BFGS update using last two gradients and previous step.
Optimization cycle 7. Updating structure with Newton-Raphson step.
There are 2 independent internal coordinates which will be optimized.
Hessian matrix in totally symmetric symmetry coordinates:
R A
R 0.639146 0.042175
A 0.042175 0.178846
The eigenvectors of the Hessian matrix:
R A
R 0.090496 0.995897
A -0.995897 0.090496
The eigenvalues of the Hessian matrix:
0.17501 0.64298
Gradients along Hessian eigenvectors:
0.00006 -0.00009
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.00036.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
--------------------------------------------------------------------------
Parameter dV/dR Step Rold Rnew
--------------------------------------------------------------------------
R -0.0000614860 0.0000421304 0.9430140841 0.9430562145
A -0.0000683197 0.0203659140 105.9484203712 105.9687862851
--------------------------------------------------------------------------
Minimum force: 0.000061486 / RMS force: 0.000064993
--------------------------------------------------------------------------------
RMS gradient is below .10000E-03. Optimization completed as convergence criterion are satisfied.
Convergence criterion satisfied. Optimization completed.
--------------------------------------------------------------------------------
Interatomic distance matrix (Angstroms)
Optimised geometry.
H O H
[ 1] [ 2] [ 3]
H [ 1] 0.00000
O [ 2] 0.94301 0.00000
H [ 3] 1.50574 0.94301 0.00000
@EFOL-I, Writing out completion flag to disk
Output file (gzipped) ex1.out can be downloaded here. |
| Example 2. EOM-CCSD of water This ZMAT file specifies an equation of motion coupled-cluster excitation energy calculation for the water molecule, using the DZP basis set. The program will attempt to find the lowest root in each of the four symmetry species of the C2v point group, and oscillator strengths will be evaluated for all excited states. More details regarding the molecule's orientation and symmetry can be found in the manual. Transition moments and dipole strengths are calculated along with selected one-electron properties which are evaluated as expectation values. |
Input |
ex2.zmat
EOM-CCSD EXCITATION ENERGIES AND TRANSITION MOMENTS FOR WATER H O 1 R H 2 R 1 A R=0.957 A=104.5 *ACES2(BASIS=DZP,CALC=CCSD,EXCITE=EOMEE,ESTATE_SYM=1/1/1/1 ESTATE_PROP=EXPECTATION,MEMORY=4000000) ZMAT file to be terminated with a blank line. Input file (gzipped) ex2.zmat can be downloaded here. |
Output |
ex2.out
*******************************************************
* ACES2: Advanced Concepts in Electronic Structure II *
*******************************************************
Quantum Theory Project
University of Florida
Gainesville, FL 32611
-------------------------------------------------------------------
ACES2 Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
PRINT IPRNT 0 ***
CALCLEVEL ICLLVL CCSD [ 10] ***
DERIV_LEV IDRLVL ZERO [ 0] ***
CC_CONV ICCCNV 10D- 7 ***
SCF_CONV ISCFCV 10D- 7 ***
XFORM_TOL IXFTOL 10D- 11 ***
CC_MAXCYC ICCCYC 50 cycles
LINDEP_TOL ILINDP 5 ***
RDO IRDOFM OFF [ 0] ***
SCF_EXTRAPO IRPP ON [ 1] ***
REFERENCE IREFNC RHF [ 0] ***
CC_EXPORDER ICCEOR 5 ***
TAMP_SUM IEVERY 5 ***
NTOP_TAMP ITOPT2 15 ***
DAMPSCF ISCFDP 20 x 0.01
SCF_MAXCYC ISCFCY 150 cycles
OCCUPATION IOCCU ESTIMATED BY SCF
PROPS IPROPS OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
SCF_EXPORDE IRPPOR 6 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
BRUECKNER IBRKNR OFF [ 0] ***
XFIELD IXEFLD 0 x 10-6
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
SAVE_INTS ISVINT OFF [ 0] ***
DROPMO IDRPMO NONE
CHARGE ICHRGE 0 ***
MULTIPLICTY IMULTP 1 ***
CPHF_CONVER ICPHFT 10D- 12 ***
CPHF_MAXCYC ICPHFC 64 cycles
INCORE INCORE OFF [ 0] ***
MEMORY_SIZE IMEMSZ 4000000 words
FILE_RECSIZ IFLREC 4096 words
NON-HF INONHF OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
SCF_EXPSTAR IRPPLS 8 ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
FILE_STRIPE ISTRIP 0 ***
HBAR IHBAR ON [ 1] ***
CACHE_RECS ICHREC 19 ***
GUESS IGUESS MOREAD [ 0] ***
JODA_PRINT IJPRNT 0 ***
METHOD INR SINGLE_POINT [ 5] ***
CONVERGENCE ICONTL 4 H/bohr
EIGENVECTOR IVEC 1 ***
NEGEVAL IDIE ABORT [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
MAX_STEP IMXSTP 300 millibohr
VIBRATION IVIB NO [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
INTEGRALS INTTYP VMOL [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
POINTS IGRDFD DOUBLE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
SYMMETRY ISYM ON [ 0] ***
BASIS IBASIS DZP
SPHERICAL IDFGHI OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
PERT_ORB IPTORB UNKNOWN [ 2] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
COORDINATES ICOORD INTERNAL [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
SCF_PRINT ISCFPR 0 ***
ECP IECP OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
HFSTABILITY ISTABL OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
BRUCK_CONV IBRTOL 10D- 4 ***
UNITS IUNITS ANGSTROM [ 0] ***
FD_USEGROUP IFDGRP FULL [ 0] ***
FD_PROJECT IFDPRJ ON [ 0] ***
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
VTRAN IVTRAN FULL [ 1] ***
HF2_FILE IHF2Fl USE [ 1] ***
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
EXCITE IEXCIT EOMEE [ 3] ***
ZETA_CONV IZTACN 10D- 7 ***
ESTATE_SYM IEXSYM 1, 1, 1, 1,
TREAT_PERT ITREAT SIMULTANEOUS [ 0] ***
ESTATE_PROP IEXPRP EXPECTATION [ 1] ***
OPT_MAXCYC IOPTCY 50 ***
ABCDTYPE IABCDT STANDARD [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
FOCK IFOCK PK [ 0] ***
ESTATE_MAXC IEXMXC 20 ***
ESTATE_TOL IEXTOL 10D- 5 ***
DIRECT IDIRCT OFF [ 0] ***
GAMMA_ABCD IGABCD DISK [ 0] ***
ZETA_TYPE IZTYPE DIIS [ 1] ***
ZETA_MAXCYC IZMAXC 50 ***
RESRAMAN IRESRM OFF [ 0] ***
PSI IPSI OFF [ 0] ***
EA_CALC IEACLC NONE [ 0] ***
TDHF ITDHF OFF [ 0] ***
FUNCTIONAL IFNCTL BLYP [ 4] ***
EOM_MAXCYC IEOMCY 50 cycles
EOMPROP IEOMPR CILIKE [ 0] ***
ABCDFULL IABCDF OFF [ 2] ***
INTGRL_TOL IINTOL 10D- 14 ***
DAMP_TYP IDMPTY NONE [ 0] ***
DAMP_TOL IDMPTL 10 x 0.01
LSHF_A1 ILSHA1 0 x 0.01
LSHF_B1 ILSHB1 0 x 0.01
POLYRATE IPOLYR OFF [ 0] ***
IP_CALC IIPCLC NONE [ 0] ***
IP_SEARCH IPTYPE VALENCE [ 0] ***
EOMREF IEOM CCSD [ 1] ***
SOLVENT ISOLV 0 ***
EE_SEARCH EETYPE LOWEST [ 0] ***
EOM_PRJCT IEOMPR NO [ 0] ***
NEWVRT INWVRT OFF [ 0] ***
HBARABCD IABCD OFF [ 1] ***
HBARABCI IABCI OFF [ 1] ***
NT3EOMEE INT3EE NONE [ 0] ***
NOREORI INOREO OFF [ 0] ***
KS_POT IKSPOT HF [ 0] ***
DIP_CALC IDIPC NONE [ 0] ***
DEA_CALC IDEAC NONE [ 0] ***
PROGRAM IPROG ACES2 [ 2] ***
CCR12 ICCR12 OFF [ 0] ***
EOMXFIELD IXEOMF 0 x 10-6
EOMYFIELD IYEOMF 0 x 10-6
EOMZFIELD IZEOMF 0 x 10-6
INSERTF IINSF OFF [ 0] ***
GRAD_CALC IGRDCL ANALYTICAL [ 0] words
IMEM_SIZE IMEMSZ 2000000 ***
MAKERHF IMKRHF OFF [ 0] ***
GLOBAL_MEM IGLBMM 0 words
PRP_INTS IPRPNT PARTIAL [ 0] ***
FNO_KEEP IFNOKP 0 percent
FNO_POST IFNOPT SCF [ 0] ***
FNO_ACTIVE IFNOAC 0 percent
NATURAL INAT OFF [ 0] ***
UNO_REF IUNO_R OFF [ 0] ***
UNO_CHARGE IUNO_C 0 ***
UNO_MULT IUNO_M 1 ***
RAMAN IRAMAN OFF [ 0] ***
KUCHARSK IKUCH OFF [ 0] ***
-------------------------------------------------------------------
3 entries found in Z-matrix 3 entries found in Z-matrix
Job Title : EOM-CCSD EXCITATION ENERGIES AND TRANSITION MOMENTS FOR WATER
There are 2 unique internal coordinates.
Of these, 0 will be optimized.
User supplied Z-matrix:
--------------------------------------------------------------------------------
SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
TO (ANGST) WRT (DEG) WRT (DEG)
--------------------------------------------------------------------------------
H
O 1 R
H 2 R 1 A
*Initial values for internal coordinates*
Name Value
R 0.957000
A 104.500000
--------------------------------------------------------------------------------
@symmetry-i, Coordinates after COM shift
-0.097973872802 0.000000000000 -1.732608293579
-0.097973872802 0.000000000000 0.075859477491
1.652889932459 0.000000000000 0.528663645343
Rotational constants (in cm-1):
9.53138 14.60607 27.43340
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.429936611037 0.983265817136 0.000000000000
0.000000000000 -0.123909402698 0.000000000000
1.429936611037 0.983265817136 0.000000000000
********************************************************************************
The full molecular point group is C2v .
Output file (gzipped) ex2.out can be downloaded here. |