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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/ts/cmmd.out

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*****************
* O R C A *
*****************
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
'#######' ## ## '#######' #' '# #####' # '####'
#######################################################
# -***- #
# Department of theory and spectroscopy #
# Directorship and core code : Frank Neese #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 5.0.2 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : Parallelization
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Marcus Kettner : VPT2
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : Initial AUTO-CI
Lucas Lang : DCDCAS
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Dagmar Lenk : GEPOL surface, SMD
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
Dimitrios Manganas : Further ROCIS development; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Original ROCIS implementation
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Avijit Sen : IP-ROCIS
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Bernardo de Souza : ESD, SOC TD-DFT
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
Willem Van den Heuvel : Paramagnetic NMR
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Lars Goerigk : TD-DFT with DH, B97 family of functionals
V. Asgeirsson, H. Jonsson : NEB implementation
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
nearIR, NL-DFT gradient (VV10), updates on ESD,
ML-optimized integration grids
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 5.1.0
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
Core in use : SkylakeX
Copyright (c) 2011-2014, The OpenBLAS Project
***************************************
The coordinates will be read from file: geom.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
INFO : the flag for use of the SHARK integral package has been found!
================================================================================
INPUT FILE
================================================================================
NAME = cmmd.in
| 1> #CMMDE generated Orca input file
| 2> !B3LYP def2-svp OptTS
| 3> %pal
| 4> nprocs 1
| 5> end
| 6>
| 7> *xyzfile -1 1 geom.xyz
| 8>
| 9>
| 10> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... Bofill
Choice of coordinates CoordSys .... Z-matrix Internals
Initial Hessian InHess .... Almoef's Model
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates ... (new redundants) done
Following TS mode number ... 0
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
Diagonalizing the G-matrix .... done
The first mode is .... 4
The number of degrees of freedom .... 15
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(Cl 1,C 0) 1.7780 0.337012
2. B(O 2,C 0) 1.3938 0.551879
3. B(H 3,C 0) 1.1094 0.335294
4. B(H 4,C 0) 1.1094 0.335327
5. B(H 5,C 0) 1.1093 0.335404
6. B(H 6,O 2) 1.0072 0.437211
7. A(Cl 1,C 0,H 3) 89.9914 0.328261
8. A(Cl 1,C 0,H 4) 89.9922 0.328267
9. A(O 2,C 0,H 4) 90.0024 0.339853
10. A(O 2,C 0,H 3) 90.0013 0.339847
11. A(Cl 1,C 0,H 5) 90.0084 0.328279
12. A(O 2,C 0,H 5) 90.0044 0.339866
13. A(H 3,C 0,H 5) 119.9772 0.284437
14. A(H 4,C 0,H 5) 119.9795 0.284441
15. A(H 3,C 0,H 4) 120.0433 0.284427
16. A(C 0,O 2,H 6) 124.6561 0.352273
17. D(H 6,O 2,C 0,H 4) 174.2786 0.026377
18. D(H 6,O 2,C 0,H 5) 54.2991 0.026377
19. D(H 6,O 2,C 0,H 3) -65.6781 0.026377
-----------------------------------------------------------------
Number of atoms .... 7
Number of degrees of freedom .... 19
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.845760 1.123110 -0.066340
Cl -4.622230 1.197540 -0.060680
O -1.453200 1.064940 -0.070520
H -2.799440 2.231460 -0.050620
H -2.866700 0.554510 0.886040
H -2.871310 0.583090 -1.035030
H -0.868530 1.392710 -0.822280
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.377707 2.122370 -0.125364
1 Cl 17.0000 0 35.453 -8.734749 2.263023 -0.114669
2 O 8.0000 0 15.999 -2.746150 2.012445 -0.133263
3 H 1.0000 0 1.008 -5.290175 4.216848 -0.095658
4 H 1.0000 0 1.008 -5.417278 1.047872 1.674373
5 H 1.0000 0 1.008 -5.425990 1.101880 -1.955923
6 H 1.0000 0 1.008 -1.641284 2.631840 -1.553884
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.778037547804 0.00000000 0.00000000
O 1 2 0 1.393780676757 179.98722745 0.00000000
H 1 2 3 1.109428854546 89.99136252 305.06974194
H 1 2 4 1.109401689200 89.99219073 120.04329429
H 1 2 5 1.109339767159 90.00835612 119.97951382
H 3 1 6 1.007181850214 124.65606557 54.29906343
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.360004021178 0.00000000 0.00000000
O 1 2 0 2.633863769821 179.98722745 0.00000000
H 1 2 3 2.096516700163 89.99136252 305.06974194
H 1 2 4 2.096465365098 89.99219073 120.04329429
H 1 2 5 2.096348349398 90.00835612 119.97951382
H 3 1 6 1.903297863960 124.65606557 54.29906343
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type Cl : 10s7p1d contracted to 4s3p1d pattern {5311/511/1}
Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1Cl basis set group => 2
Atom 2O basis set group => 3
Atom 3H basis set group => 4
Atom 4H basis set group => 4
Atom 5H basis set group => 4
Atom 6H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1Cl basis set group => 2
Atom 2O basis set group => 3
Atom 3H basis set group => 4
Atom 4H basis set group => 4
Atom 5H basis set group => 4
Atom 6H basis set group => 4
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 518
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1652
la=0 lb=0: 167 shell pairs
la=1 lb=0: 194 shell pairs
la=1 lb=1: 65 shell pairs
la=2 lb=0: 53 shell pairs
la=2 lb=1: 33 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 109.398688890787 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... B88
X-Alpha parameter XAlpha .... 0.666667
Becke's b parameter XBeta .... 0.004200
Correlation Functional Correlation .... LYP
LDA part of GGA corr. LDAOpt .... VWN-5
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.200000
Scaling of DF-GGA-X ScalDFX .... 0.720000
Scaling of DF-GGA-C ScalDFC .... 0.810000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
Density functional embedding theory .... OFF
NL short-range parameter .... 4.800000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 193
RIJ-COSX (HFX calculated with COS-X)).... on
General Settings:
Integral files IntName .... cmmd
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... -1
Multiplicity Mult .... 1
Number of Electrons NEL .... 36
Basis Dimension Dim .... 66
Nuclear Repulsion ENuc .... 109.3986888908 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 20
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 16
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold I (grad. norm) .... 1.000e-05
Converg. threshold II (energy diff.) .... 1.000e-08
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 0.010
NR start threshold (gradient norm) .... 0.001
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Orbital update algorithm .... Taylor
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Quad. conv. algorithm .... NR
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.215e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.003 sec
Time for model grid setup = 0.059 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 34.997303722
EX = -42.098856577
EC = -1.312769417
EX+EC = -43.411625994
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32538
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4648
Time for grid setup = 0.291 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4096
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 585
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8812
Total number of batches ... 143
Average number of points per batch ... 61
Average number of grid points per atom ... 1259
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20043
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2863
UseSFitting ... on
Time for X-Grid setup = 0.282 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.1884472386 0.000000000000 0.10720289 0.00718253 0.3534724 0.7000
1 -575.2892467709 -0.100799532339 0.09941612 0.00574624 0.1428621 0.7000
***Turning on DIIS***
2 -575.3255445159 -0.036297744985 0.23435991 0.01117981 0.0355128 0.0000
3 -575.3844971661 -0.058952650218 0.03791595 0.00282490 0.0824588 0.0000
4 -575.3973799397 -0.012882773520 0.02845435 0.00138494 0.0149775 0.0000
5 -575.3983574024 -0.000977462719 0.00868300 0.00045424 0.0071171 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
6 -575.39843943 -0.0000820268 0.000500 0.000500 0.003591 0.000192
*** Restarting incremental Fock matrix formation ***
7 -575.39844638 -0.0000069463 0.000350 0.001661 0.004756 0.000228
8 -575.39844773 -0.0000013519 0.000286 0.000230 0.000964 0.000041
9 -575.39844853 -0.0000008060 0.000048 0.000091 0.000237 0.000013
10 -575.39844854 -0.0000000084 0.000042 0.000040 0.000086 0.000005
11 -575.39844856 -0.0000000180 0.000006 0.000017 0.000058 0.000003
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
Old exchange energy = -8.549811283 Eh
New exchange energy = -8.549831066 Eh
Exchange energy change after final integration = -0.000019784 Eh
Total energy after final integration = -575.398468344 Eh
Final COS-X integration done in = 1.001 sec
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -575.39846834 Eh -15657.38833 eV
Components:
Nuclear Repulsion : 109.39868889 Eh 2976.88967 eV
Electronic Energy : -684.79715723 Eh -18634.27800 eV
One Electron Energy: -1019.68546531 Eh -27747.05214 eV
Two Electron Energy: 334.88830807 Eh 9112.77415 eV
Max COSX asymmetry : 0.00000114 Eh 0.00003 eV
Virial components:
Potential Energy : -1150.23439014 Eh -31299.46899 eV
Kinetic Energy : 574.83592179 Eh 15642.08066 eV
Virial Ratio : 2.00097862
DFT components:
N(Alpha) : 18.000009499870 electrons
N(Beta) : 18.000009499870 electrons
N(Total) : 36.000018999739 electrons
E(X) : -33.946266835578 Eh
E(C) : -1.578386228248 Eh
E(XC) : -35.524653063827 Eh
DFET-embed. en. : 0.000000000000 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.4793e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.7392e-17 Tolerance : 5.0000e-09
Last Orbital Gradient ... 1.5513e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.1080e-06 Tolerance : 1.0000e-05
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -101.170266 -2752.9829
1 2.0000 -18.835825 -512.5489
2 2.0000 -9.998876 -272.0833
3 2.0000 -9.131274 -248.4746
4 2.0000 -6.896851 -187.6728
5 2.0000 -6.891428 -187.5253
6 2.0000 -6.891349 -187.5231
7 2.0000 -0.742488 -20.2041
8 2.0000 -0.572138 -15.5687
9 2.0000 -0.399086 -10.8597
10 2.0000 -0.259815 -7.0699
11 2.0000 -0.238468 -6.4891
12 2.0000 -0.217422 -5.9164
13 2.0000 -0.081061 -2.2058
14 2.0000 -0.048682 -1.3247
15 2.0000 -0.004348 -0.1183
16 2.0000 0.028308 0.7703
17 2.0000 0.044786 1.2187
18 0.0000 0.255527 6.9532
19 0.0000 0.283619 7.7177
20 0.0000 0.321069 8.7367
21 0.0000 0.329145 8.9565
22 0.0000 0.552398 15.0315
23 0.0000 0.674486 18.3537
24 0.0000 0.681109 18.5339
25 0.0000 0.704736 19.1768
26 0.0000 0.793218 21.5846
27 0.0000 0.823937 22.4205
28 0.0000 0.839487 22.8436
29 0.0000 0.867980 23.6189
30 0.0000 0.872499 23.7419
31 0.0000 1.003142 27.2969
32 0.0000 1.006266 27.3819
33 0.0000 1.047591 28.5064
34 0.0000 1.085726 29.5441
35 0.0000 1.085875 29.5482
36 0.0000 1.121933 30.5293
37 0.0000 1.124929 30.6109
38 0.0000 1.126345 30.6494
39 0.0000 1.231941 33.5228
40 0.0000 1.278652 34.7939
41 0.0000 1.346263 36.6337
42 0.0000 1.553467 42.2720
43 0.0000 1.558455 42.4077
44 0.0000 1.689091 45.9625
45 0.0000 1.714537 46.6549
46 0.0000 1.791027 48.7363
47 0.0000 1.820846 49.5477
48 0.0000 1.911009 52.0012
49 0.0000 1.926690 52.4279
50 0.0000 1.974997 53.7424
51 0.0000 2.277216 61.9662
52 0.0000 2.348540 63.9070
53 0.0000 2.369581 64.4796
54 0.0000 2.394720 65.1636
55 0.0000 2.414244 65.6949
56 0.0000 2.422780 65.9272
57 0.0000 2.456025 66.8318
58 0.0000 3.007118 81.8278
59 0.0000 3.071150 83.5702
60 0.0000 3.080421 83.8225
61 0.0000 3.088822 84.0511
62 0.0000 3.205093 87.2150
63 0.0000 3.300479 89.8106
64 0.0000 3.799616 103.3928
65 0.0000 3.954025 107.5945
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.364688
1 Cl: -0.549473
2 O : -0.419223
3 H : -0.146866
4 H : -0.108465
5 H : -0.152606
6 H : 0.011944
Sum of atomic charges: -1.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 2.848813 s : 2.848813
pz : 1.001977 p : 2.684532
px : 0.690342
py : 0.992213
dz2 : 0.020988 d : 0.101967
dxz : 0.011798
dyz : 0.006776
dx2y2 : 0.048995
dxy : 0.013409
1 Cls : 5.971027 s : 5.971027
pz : 3.988695 p : 11.542017
px : 3.563797
py : 3.989524
dz2 : 0.004205 d : 0.036429
dxz : 0.009546
dyz : 0.000319
dx2y2 : 0.011987
dxy : 0.010372
2 O s : 3.690487 s : 3.690487
pz : 1.566111 p : 4.717646
px : 1.273277
py : 1.878259
dz2 : 0.001722 d : 0.011089
dxz : 0.003638
dyz : 0.001283
dx2y2 : 0.002083
dxy : 0.002364
3 H s : 1.124708 s : 1.124708
pz : 0.003511 p : 0.022158
px : 0.006814
py : 0.011833
4 H s : 1.087077 s : 1.087077
pz : 0.010182 p : 0.021388
px : 0.005129
py : 0.006076
5 H s : 1.130282 s : 1.130282
pz : 0.009789 p : 0.022324
px : 0.006814
py : 0.005721
6 H s : 0.929056 s : 0.929056
pz : 0.022383 p : 0.058999
px : 0.018116
py : 0.018500
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.131872
1 Cl: -0.319193
2 O : -0.308772
3 H : -0.079435
4 H : -0.054624
5 H : -0.082044
6 H : -0.024061
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.817914 s : 2.817914
pz : 1.068416 p : 3.052987
px : 0.916895
py : 1.067676
dz2 : 0.057483 d : 0.260971
dxz : 0.021719
dyz : 0.016387
dx2y2 : 0.139329
dxy : 0.026054
1 Cls : 5.796975 s : 5.796975
pz : 3.960375 p : 11.476963
px : 3.555151
py : 3.961437
dz2 : 0.006149 d : 0.045255
dxz : 0.010044
dyz : 0.000376
dx2y2 : 0.017668
dxy : 0.011018
2 O s : 3.484153 s : 3.484153
pz : 1.602048 p : 4.798450
px : 1.348802
py : 1.847599
dz2 : 0.003639 d : 0.026169
dxz : 0.009413
dyz : 0.002129
dx2y2 : 0.006122
dxy : 0.004865
3 H s : 1.007943 s : 1.007943
pz : 0.009120 p : 0.071492
px : 0.020079
py : 0.042293
4 H s : 0.987339 s : 0.987339
pz : 0.033495 p : 0.067285
px : 0.015752
py : 0.018039
5 H s : 1.010571 s : 1.010571
pz : 0.034414 p : 0.071472
px : 0.019890
py : 0.017168
6 H s : 0.854770 s : 0.854770
pz : 0.066182 p : 0.169291
px : 0.051380
py : 0.051729
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.6353 6.0000 0.3647 3.8436 3.8436 -0.0000
1 Cl 17.5495 17.0000 -0.5495 0.6328 0.6328 -0.0000
2 O 8.4192 8.0000 -0.4192 1.7241 1.7241 -0.0000
3 H 1.1469 1.0000 -0.1469 1.0334 1.0334 -0.0000
4 H 1.1085 1.0000 -0.1085 1.0499 1.0499 0.0000
5 H 1.1526 1.0000 -0.1526 1.0305 1.0305 -0.0000
6 H 0.9881 1.0000 0.0119 1.1072 1.1072 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-Cl) : 0.4493 B( 0-C , 2-O ) : 0.7614 B( 0-C , 3-H ) : 0.8827
B( 0-C , 4-H ) : 0.8767 B( 0-C , 5-H ) : 0.8801 B( 2-O , 6-H ) : 0.9544
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 9 sec
Total time .... 9.541 sec
Sum of individual times .... 9.413 sec ( 98.6%)
Fock matrix formation .... 8.673 sec ( 90.9%)
Split-RI-J .... 0.695 sec ( 8.0% of F)
Chain of spheres X .... 5.341 sec ( 61.6% of F)
XC integration .... 2.640 sec ( 30.4% of F)
Basis function eval. .... 1.009 sec ( 38.2% of XC)
Density eval. .... 0.479 sec ( 18.1% of XC)
XC-Functional eval. .... 0.528 sec ( 20.0% of XC)
XC-Potential eval. .... 0.488 sec ( 18.5% of XC)
Diagonalization .... 0.008 sec ( 0.1%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.003 sec ( 0.0%)
Initial guess .... 0.089 sec ( 0.9%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.0%)
SOSCF solution .... 0.005 sec ( 0.0%)
Grid generation .... 0.631 sec ( 6.6%)
Maximum memory used throughout the entire SCF-calculation: 48.2 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.398468343619
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.2 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.050498488 -0.011403595 0.024914667
2 Cl : 0.195869930 -0.006486720 -0.003567184
3 O : -0.209042499 0.020484524 -0.019151336
4 H : 0.015341432 -0.017031148 -0.001809396
5 H : -0.000450684 0.002961265 -0.006001360
6 H : 0.016767137 0.009048487 0.014703844
7 H : 0.031965029 0.002341709 -0.009072413
Difference to translation invariance:
: -0.0000481423 -0.0000854772 0.0000168219
Difference to rotation invariance:
: -0.0000234743 0.0000833194 0.0006292922
Norm of the cartesian gradient ... 0.2974362449
RMS gradient ... 0.0649059098
MAX gradient ... 0.2090424987
-------
TIMINGS
-------
Total SCF gradient time ... 2.451 sec
One electron gradient .... 0.025 sec ( 1.0%)
RI-J Coulomb gradient .... 0.217 sec ( 8.9%)
COSX gradient .... 1.158 sec ( 47.3%)
XC gradient .... 0.849 sec ( 34.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.398468344 Eh
Current gradient norm .... 0.297436245 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Evaluating the initial hessian .... (Almloef) done
Projecting the Hessian .... done
Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.026376716 0.219917165 0.219923590 0.328263956 0.328274446
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.02637672 and components:
1. 0.00000000
2. -0.00000000
3. 0.00000000
4. 0.00000000
5. -0.00000000
6. 0.00000000
7. -0.00000000
8. 0.00000000
9. 0.00000000
10. -0.00000000
11. 0.00000000
12. -0.00000000
13. 0.00000000
14. 0.00000000
15. -0.00000000
16. -0.00000000
17. -0.57735027
18. -0.57735027
19. -0.57735027
Lambda that maximizes along the TS mode: 0.02638392
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.12525671 step = 0.12525671
In cycle 2: lambdaN = -0.13726437 step = 0.01200766
In cycle 3: lambdaN = -0.13732455 step = 0.00006018
In cycle 4: lambdaN = -0.13732456 step = 0.00000000
Lambda that minimizes along all other modes: -0.13732456
Calculated stepsize too large ( 0.6693 > 0.3000). Scaled with 0.4482.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0573505534 RMS(Int)= 0.0680922285
Iter 1: RMS(Cart)= 0.0024590739 RMS(Int)= 0.0025630377
Iter 2: RMS(Cart)= 0.0002160743 RMS(Int)= 0.0003080273
Iter 3: RMS(Cart)= 0.0000276167 RMS(Int)= 0.0000370977
Iter 4: RMS(Cart)= 0.0000029607 RMS(Int)= 0.0000038262
Iter 5: RMS(Cart)= 0.0000003858 RMS(Int)= 0.0000005501
Iter 6: RMS(Cart)= 0.0000000406 RMS(Int)= 0.0000000476
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0628938552 0.0001000000 NO
MAX gradient 0.1959863562 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1344622014 0.0040000000 NO
........................................................
Max(Bonds) 0.0712 Max(Angles) 2.07
Max(Dihed) 7.70 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.7780 -0.195986 0.0712 1.8492
2. B(O 2,C 0) 1.3938 -0.177777 0.0612 1.4550
3. B(H 3,C 0) 1.1094 -0.016387 0.0082 1.1177
4. B(H 4,C 0) 1.1094 -0.006670 0.0033 1.1127
5. B(H 5,C 0) 1.1093 -0.017635 0.0088 1.1182
6. B(H 6,O 2) 1.0072 0.026098 -0.0108 0.9964
7. A(Cl 1,C 0,H 3) 89.99 0.007320 -0.40 89.60
8. A(Cl 1,C 0,H 4) 89.99 0.018784 -1.03 88.96
9. A(O 2,C 0,H 4) 90.00 0.019942 -1.07 88.94
10. A(O 2,C 0,H 3) 90.00 -0.026343 1.43 91.43
11. A(Cl 1,C 0,H 5) 90.01 0.007260 -0.39 89.62
12. A(O 2,C 0,H 5) 90.00 -0.026976 1.46 91.46
13. A(H 3,C 0,H 5) 119.98 -0.001496 0.11 120.08
14. A(H 4,C 0,H 5) 119.98 0.000413 -0.03 119.95
15. A(H 3,C 0,H 4) 120.04 0.001089 -0.08 119.97
16. A(C 0,O 2,H 6) 124.66 0.039412 -2.07 122.59
17. D(H 6,O 2,C 0,H 4) 174.28 -0.000477 -7.70 166.57 0.58
18. D(H 6,O 2,C 0,H 5) 54.30 -0.000890 -7.70 46.59 0.58
19. D(H 6,O 2,C 0,H 3) -65.68 0.000611 -7.70 -73.38 0.58
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.844225 1.139112 -0.071958
Cl -4.692978 1.169200 -0.045161
O -1.390367 1.088217 -0.047168
H -2.833492 2.256262 -0.040203
H -2.860119 0.556041 0.875663
H -2.874644 0.607436 -1.055186
H -0.831345 1.331092 -0.835417
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.374807 2.152610 -0.135980
1 Cl 17.0000 0 35.453 -8.868444 2.209468 -0.085342
2 O 8.0000 0 15.999 -2.627412 2.056431 -0.089135
3 H 1.0000 0 1.008 -5.354523 4.263717 -0.075972
4 H 1.0000 0 1.008 -5.404841 1.050766 1.654764
5 H 1.0000 0 1.008 -5.432290 1.147888 -1.994013
6 H 1.0000 0 1.008 -1.571015 2.515400 -1.578709
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.849191880683 0.00000000 0.00000000
O 1 2 0 1.454960480610 177.89909407 0.00000000
H 1 2 3 1.117652370932 89.59469462 240.92361109
H 1 2 4 1.112748744129 88.96321809 119.99464858
H 1 2 5 1.118187665762 89.61503965 119.96684049
H 3 1 5 0.996408063424 122.58883642 166.58653357
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.494466223561 0.00000000 0.00000000
O 1 2 0 2.749476844030 177.89909407 0.00000000
H 1 2 3 2.112056893989 89.59469462 240.92361109
H 1 2 4 2.102790382268 88.96321809 119.99464858
H 1 2 5 2.113068454620 89.61503965 119.96684049
H 3 1 5 1.882938357501 122.58883642 166.58653357
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 514
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1630
la=0 lb=0: 167 shell pairs
la=1 lb=0: 193 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 105.889938574969 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.274e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32557
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4651
Time for grid setup = 0.261 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4098
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 585
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8822
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1260
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20054
Total number of batches ... 316
Average number of points per batch ... 63
Average number of grid points per atom ... 2865
UseSFitting ... on
Time for X-Grid setup = 0.261 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.4379530810 0.000000000000 0.01033718 0.00066878 0.0261187 0.7000
1 -575.4393222843 -0.001369203291 0.00937258 0.00071339 0.0190109 0.7000
***Turning on DIIS***
2 -575.4404034807 -0.001081196395 0.02757482 0.00219591 0.0133433 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.44314949 -0.0027460055 0.001523 0.001523 0.008096 0.000473
*** Restarting incremental Fock matrix formation ***
4 -575.44321656 -0.0000670700 0.001105 0.005148 0.015797 0.000673
5 -575.44323323 -0.0000166752 0.000816 0.000748 0.002443 0.000168
6 -575.44324309 -0.0000098626 0.000186 0.000921 0.002623 0.000113
7 -575.44324369 -0.0000005963 0.000113 0.000198 0.000543 0.000024
8 -575.44324389 -0.0000002044 0.000042 0.000068 0.000275 0.000015
9 -575.44324391 -0.0000000146 0.000016 0.000024 0.000071 0.000004
10 -575.44324391 -0.0000000043 0.000014 0.000009 0.000037 0.000002
11 -575.44324392 -0.0000000025 0.000003 0.000005 0.000019 0.000001
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
Old exchange energy = -8.542094656 Eh
New exchange energy = -8.542114983 Eh
Exchange energy change after final integration = -0.000020326 Eh
Total energy after final integration = -575.443264242 Eh
Final COS-X integration done in = 0.891 sec
Total Energy : -575.44326424 Eh -15658.60729 eV
Last Energy change ... 4.6282e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 9 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.443264242094
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.062225089 -0.008661708 0.021052282
2 Cl : 0.160279795 -0.002327928 -0.002785829
3 O : -0.148327640 0.012682967 -0.014889033
4 H : 0.011686856 -0.000464831 -0.000226020
5 H : 0.001507941 -0.001944815 0.001052710
6 H : 0.012465550 0.000694699 0.001782360
7 H : 0.024570617 -0.000040200 -0.005917039
Difference to translation invariance:
: -0.0000419690 -0.0000618160 0.0000694320
Difference to rotation invariance:
: 0.0001072517 0.0001574453 0.0004773995
Norm of the cartesian gradient ... 0.2311242081
RMS gradient ... 0.0504354371
MAX gradient ... 0.1602797949
-------
TIMINGS
-------
Total SCF gradient time ... 2.277 sec
One electron gradient .... 0.031 sec ( 1.4%)
RI-J Coulomb gradient .... 0.182 sec ( 8.0%)
COSX gradient .... 1.093 sec ( 48.0%)
XC gradient .... 0.790 sec ( 34.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.443264242 Eh
Current gradient norm .... 0.231124208 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.010259389 0.219913014 0.219999106 0.300377701 0.328270159
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.01025939 and components:
1. 0.08169540
2. 0.05324940
3. -0.08980719
4. -0.05338316
5. -0.08116744
6. -0.00832285
7. -0.02861633
8. 0.02153595
9. 0.05373592
10. -0.01276251
11. -0.02950551
12. -0.00453841
13. -0.01346081
14. 0.01030334
15. 0.00157681
16. -0.04553862
17. -0.56432753
18. -0.57393216
19. -0.56344144
Lambda that maximizes along the TS mode: 0.02554729
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.08979098 step = 0.08979098
In cycle 2: lambdaN = -0.09562678 step = 0.00583581
In cycle 3: lambdaN = -0.09564164 step = 0.00001486
In cycle 4: lambdaN = -0.09564164 step = 0.00000000
Lambda that minimizes along all other modes: -0.09564164
Calculated stepsize too large ( 0.6439 > 0.3000). Scaled with 0.4659.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0584215707 RMS(Int)= 0.0687238282
Iter 1: RMS(Cart)= 0.0028580468 RMS(Int)= 0.0024803665
Iter 2: RMS(Cart)= 0.0002648954 RMS(Int)= 0.0004174558
Iter 3: RMS(Cart)= 0.0000349905 RMS(Int)= 0.0000389121
Iter 4: RMS(Cart)= 0.0000041298 RMS(Int)= 0.0000063706
Iter 5: RMS(Cart)= 0.0000005496 RMS(Int)= 0.0000006438
Iter 6: RMS(Cart)= 0.0000000643 RMS(Int)= 0.0000000965
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0447958985 0.0000050000 NO
RMS gradient 0.0478346462 0.0001000000 NO
MAX gradient 0.1603267866 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1397808148 0.0040000000 NO
........................................................
Max(Bonds) 0.0721 Max(Angles) 2.07
Max(Dihed) 8.01 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.8492 -0.160327 0.0721 1.9213
2. B(O 2,C 0) 1.4550 -0.124454 0.0351 1.4900
3. B(H 3,C 0) 1.1177 -0.000350 0.0252 1.1429
4. B(H 4,C 0) 1.1127 0.001882 0.0137 1.1265
5. B(H 5,C 0) 1.1182 -0.002234 0.0240 1.1422
6. B(H 6,O 2) 0.9964 0.018478 -0.0067 0.9897
7. A(Cl 1,C 0,H 3) 89.59 0.008374 0.32 89.91
8. A(Cl 1,C 0,H 4) 88.96 0.010296 -1.33 87.63
9. A(O 2,C 0,H 4) 88.94 0.007003 -2.07 86.87
10. A(O 2,C 0,H 3) 91.43 -0.016325 1.45 92.88
11. A(Cl 1,C 0,H 5) 89.62 0.008437 0.34 89.95
12. A(O 2,C 0,H 5) 91.46 -0.017758 1.30 92.76
13. A(H 3,C 0,H 5) 120.03 0.000392 0.44 120.47
14. A(H 4,C 0,H 5) 119.95 -0.000304 -0.28 119.67
15. A(H 3,C 0,H 4) 119.98 0.000910 -0.11 119.87
16. A(C 0,O 2,H 6) 122.59 0.032405 -0.67 121.92
17. D(H 6,O 2,C 0,H 4) 166.59 -0.001039 8.01 174.60 0.56
18. D(H 6,O 2,C 0,H 5) 46.65 -0.000986 8.01 54.66 0.57
19. D(H 6,O 2,C 0,H 3) -73.45 0.000113 8.01 -65.44 0.56
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.842868 1.139811 -0.094380
Cl -4.761463 1.167357 0.003071
O -1.356631 1.044023 -0.047893
H -2.827196 2.282379 -0.072100
H -2.848790 0.559445 0.871081
H -2.902438 0.583664 -1.090211
H -0.787783 1.370680 -0.788999
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.372243 2.153931 -0.178352
1 Cl 17.0000 0 35.453 -8.997861 2.205985 0.005804
2 O 8.0000 0 15.999 -2.563660 1.972918 -0.090505
3 H 1.0000 0 1.008 -5.342627 4.313072 -0.136249
4 H 1.0000 0 1.008 -5.383433 1.057198 1.646105
5 H 1.0000 0 1.008 -5.484814 1.102966 -2.060201
6 H 1.0000 0 1.008 -1.488694 2.590210 -1.490991
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.921265391603 0.00000000 0.00000000
O 1 2 0 1.490046823864 174.50015707 0.00000000
H 1 2 3 1.142892988432 89.90669060 239.69670605
H 1 2 4 1.126487996375 87.63103089 119.92803911
H 1 2 5 1.142159361607 89.94970580 119.77368209
H 3 1 5 0.989711700134 121.91852247 174.55515952
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.630665420710 0.00000000 0.00000000
O 1 2 0 2.815780423823 174.50015707 0.00000000
H 1 2 3 2.159754748516 89.90669060 239.69670605
H 1 2 4 2.128753806298 87.63103089 119.92803911
H 1 2 5 2.158368394731 89.94970580 119.77368209
H 3 1 5 1.870284064791 121.91852247 174.55515952
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 512
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1608
la=0 lb=0: 166 shell pairs
la=1 lb=0: 192 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.945909890821 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.129e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32585
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4655
Time for grid setup = 0.251 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4102
Total number of batches ... 67
Average number of points per batch ... 61
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8827
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1261
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20069
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2867
UseSFitting ... on
Time for X-Grid setup = 0.229 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.4665957868 0.000000000000 0.01157514 0.00056392 0.0239605 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.46763697 -0.0010411851 0.003056 0.003056 0.034582 0.001894
*** Restarting incremental Fock matrix formation ***
2 -575.47033876 -0.0027017881 0.002273 0.007896 0.020967 0.001069
3 -575.47041952 -0.0000807578 0.002581 0.002455 0.007340 0.000362
4 -575.47051107 -0.0000915498 0.000354 0.001056 0.002827 0.000137
5 -575.47051397 -0.0000028976 0.000072 0.000082 0.000451 0.000017
6 -575.47051407 -0.0000001090 0.000050 0.000132 0.000278 0.000012
7 -575.47051410 -0.0000000222 0.000022 0.000024 0.000040 0.000003
8 -575.47051410 -0.0000000045 0.000014 0.000026 0.000066 0.000003
9 -575.47051410 -0.0000000013 0.000004 0.000012 0.000021 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.532555050 Eh
New exchange energy = -8.532576112 Eh
Exchange energy change after final integration = -0.000021062 Eh
Total energy after final integration = -575.470535164 Eh
Final COS-X integration done in = 0.831 sec
Total Energy : -575.47053516 Eh -15659.34937 eV
Last Energy change ... -4.1234e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.470535164281
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.064346717 -0.007525937 0.018765869
2 Cl : 0.128292321 -0.003389566 -0.004011232
3 O : -0.113209858 0.011986127 -0.011919193
4 H : 0.012024864 0.017297465 0.001552850
5 H : 0.005696832 -0.007556063 0.011082424
6 H : 0.011405244 -0.009870522 -0.014023493
7 H : 0.020079376 -0.001020812 -0.001451344
Difference to translation invariance:
: -0.0000579367 -0.0000793066 -0.0000041199
Difference to rotation invariance:
: -0.0000570012 -0.0001825409 0.0005879030
Norm of the cartesian gradient ... 0.1887513627
RMS gradient ... 0.0411889241
MAX gradient ... 0.1282923214
-------
TIMINGS
-------
Total SCF gradient time ... 2.030 sec
One electron gradient .... 0.024 sec ( 1.2%)
RI-J Coulomb gradient .... 0.167 sec ( 8.2%)
COSX gradient .... 0.967 sec ( 47.6%)
XC gradient .... 0.699 sec ( 34.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.470535164 Eh
Current gradient norm .... 0.188751363 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.015319730 0.219930534 0.219970031 0.247694174 0.328270655
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.01531973 and components:
1. -0.07037549
2. -0.00206061
3. -0.03489558
4. -0.00601399
5. -0.01571126
6. -0.00897987
7. 0.02122476
8. 0.01997544
9. -0.00074771
10. -0.03613471
11. 0.01839563
12. -0.02127276
13. 0.00253109
14. 0.00903573
15. -0.01104765
16. -0.01279112
17. -0.56785260
18. -0.57999022
19. -0.57558321
Lambda that maximizes along the TS mode: 0.02000507
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.07336922 step = 0.07336922
In cycle 2: lambdaN = -0.07860970 step = 0.00524047
In cycle 3: lambdaN = -0.07862555 step = 0.00001585
In cycle 4: lambdaN = -0.07862555 step = 0.00000000
Lambda that minimizes along all other modes: -0.07862555
Calculated stepsize too large ( 0.6519 > 0.3000). Scaled with 0.4602.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0524657829 RMS(Int)= 0.0673805792
Iter 1: RMS(Cart)= 0.0028681049 RMS(Int)= 0.0039608561
Iter 2: RMS(Cart)= 0.0003930604 RMS(Int)= 0.0004361535
Iter 3: RMS(Cart)= 0.0000561073 RMS(Int)= 0.0000781784
Iter 4: RMS(Cart)= 0.0000072117 RMS(Int)= 0.0000075538
Iter 5: RMS(Cart)= 0.0000010324 RMS(Int)= 0.0000014887
Iter 6: RMS(Cart)= 0.0000001342 RMS(Int)= 0.0000001374
Iter 7: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000270
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0272709222 0.0000050000 NO
RMS gradient 0.0383149644 0.0001000000 NO
MAX gradient 0.1283745690 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1380598576 0.0040000000 NO
........................................................
Max(Bonds) 0.0628 Max(Angles) 3.18
Max(Dihed) 7.91 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9213 -0.128375 0.0628 1.9841
2. B(O 2,C 0) 1.4900 -0.094003 0.0463 1.5364
3. B(H 3,C 0) 1.1429 0.017500 -0.0329 1.1100
4. B(H 4,C 0) 1.1265 0.013357 -0.0146 1.1118
5. B(H 5,C 0) 1.1422 0.016430 -0.0225 1.1197
6. B(H 6,O 2) 0.9897 0.012305 -0.0120 0.9777
7. A(Cl 1,C 0,H 3) 89.91 0.014314 -0.16 89.75
8. A(Cl 1,C 0,H 4) 87.63 0.003512 0.83 88.46
9. A(O 2,C 0,H 4) 86.87 -0.008869 0.87 87.73
10. A(O 2,C 0,H 3) 92.86 -0.011081 -1.04 91.83
11. A(Cl 1,C 0,H 5) 89.95 0.014251 -0.31 89.64
12. A(O 2,C 0,H 5) 92.75 -0.012269 -0.13 92.62
13. A(H 3,C 0,H 5) 120.30 0.002433 -0.10 120.20
14. A(H 4,C 0,H 5) 119.74 -0.000711 0.63 120.37
15. A(H 3,C 0,H 4) 119.90 -0.000098 -0.53 119.37
16. A(C 0,O 2,H 6) 121.92 0.029847 -3.18 118.73
17. D(H 6,O 2,C 0,H 4) 174.56 -0.000523 -7.91 166.64 0.57
18. D(H 6,O 2,C 0,H 5) 54.90 -0.000034 -7.91 46.99 0.58
19. D(H 6,O 2,C 0,H 3) -65.64 -0.000474 -7.91 -73.55 0.58
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.839470 1.143003 -0.082294
Cl -4.822610 1.165129 -0.024831
O -1.305120 1.081150 -0.033965
H -2.831150 2.252351 -0.046156
H -2.848461 0.564501 0.867153
H -2.881102 0.611015 -1.066607
H -0.799256 1.330211 -0.832730
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.365820 2.159963 -0.155513
1 Cl 17.0000 0 35.453 -9.113412 2.201775 -0.046924
2 O 8.0000 0 15.999 -2.466320 2.043077 -0.064184
3 H 1.0000 0 1.008 -5.350099 4.256326 -0.087223
4 H 1.0000 0 1.008 -5.382812 1.066753 1.638682
5 H 1.0000 0 1.008 -5.444494 1.154650 -2.015595
6 H 1.0000 0 1.008 -1.510375 2.513735 -1.573632
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.984096225812 0.00000000 0.00000000
O 1 2 0 1.536355672918 176.15644652 0.00000000
H 1 2 3 1.109967097792 89.73661710 246.11471376
H 1 2 4 1.111842932036 88.45210290 119.51070557
H 1 2 5 1.119650501518 89.63294572 120.23633223
H 3 1 4 0.977730509488 118.73478228 286.37804508
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.749398490132 0.00000000 0.00000000
O 1 2 0 2.903291466112 176.15644652 0.00000000
H 1 2 3 2.097533832490 89.73661710 246.11471376
H 1 2 4 2.101078645484 88.45210290 119.51070557
H 1 2 5 2.115832813577 89.63294572 120.23633223
H 3 1 4 1.847642895711 118.73478228 286.37804508
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 510
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1600
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 100.777775515513 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.386e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32583
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4655
Time for grid setup = 0.230 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4103
Total number of batches ... 67
Average number of points per batch ... 61
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8833
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20073
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2868
UseSFitting ... on
Time for X-Grid setup = 0.218 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.4902154779 0.000000000000 0.00989169 0.00056722 0.0211549 0.7000
1 -575.4913978302 -0.001182352299 0.00891614 0.00057565 0.0155896 0.7000
***Turning on DIIS***
2 -575.4923467287 -0.000948898460 0.02265136 0.00171221 0.0114302 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.49475629 -0.0024095602 0.001567 0.001567 0.007475 0.000364
*** Restarting incremental Fock matrix formation ***
4 -575.49481972 -0.0000634330 0.001163 0.005387 0.014097 0.000542
5 -575.49483801 -0.0000182923 0.000338 0.000578 0.002069 0.000119
6 -575.49483983 -0.0000018116 0.000185 0.000320 0.001225 0.000053
7 -575.49484050 -0.0000006704 0.000052 0.000088 0.000236 0.000013
8 -575.49484052 -0.0000000193 0.000045 0.000046 0.000167 0.000008
9 -575.49484055 -0.0000000342 0.000005 0.000006 0.000017 0.000001
10 -575.49484055 -0.0000000002 0.000005 0.000006 0.000009 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.534374968 Eh
New exchange energy = -8.534391884 Eh
Exchange energy change after final integration = -0.000016916 Eh
Total energy after final integration = -575.494857466 Eh
Final COS-X integration done in = 0.854 sec
Total Energy : -575.49485747 Eh -15660.01121 eV
Last Energy change ... -4.4417e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.494857465788
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.068955814 -0.001286178 0.013704467
2 Cl : 0.107166896 -0.001762738 -0.001865696
3 O : -0.086498976 0.009893608 -0.013664932
4 H : 0.014118921 0.006434392 0.000888511
5 H : 0.007931688 -0.005572895 0.008428535
6 H : 0.012946477 -0.005512528 -0.009600162
7 H : 0.013253157 -0.002246418 0.002135916
Difference to translation invariance:
: -0.0000376509 -0.0000527573 0.0000266394
Difference to rotation invariance:
: 0.0000316937 -0.0000262104 0.0004334825
Norm of the cartesian gradient ... 0.1583803969
RMS gradient ... 0.0345614361
MAX gradient ... 0.1071668961
-------
TIMINGS
-------
Total SCF gradient time ... 2.274 sec
One electron gradient .... 0.017 sec ( 0.7%)
RI-J Coulomb gradient .... 0.160 sec ( 7.0%)
COSX gradient .... 1.105 sec ( 48.6%)
XC gradient .... 0.824 sec ( 36.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.494857466 Eh
Current gradient norm .... 0.158380397 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.019546495 0.204830376 0.220264096 0.220312825 0.328266608
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.01954650 and components:
1. 0.03005429
2. 0.10081621
3. -0.07451684
4. -0.03889736
5. -0.05875529
6. -0.00738386
7. 0.01809223
8. -0.00032489
9. 0.02514175
10. -0.03083482
11. 0.00068119
12. -0.01147755
13. 0.01912624
14. 0.01106898
15. -0.02859344
16. -0.08575881
17. -0.55503180
18. -0.56911852
19. -0.57939724
Lambda that maximizes along the TS mode: 0.02564096
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.06023165 step = 0.06023165
In cycle 2: lambdaN = -0.06454198 step = 0.00431033
In cycle 3: lambdaN = -0.06455510 step = 0.00001312
In cycle 4: lambdaN = -0.06455510 step = 0.00000000
Lambda that minimizes along all other modes: -0.06455510
Calculated stepsize too large ( 0.6453 > 0.3000). Scaled with 0.4649.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0521777421 RMS(Int)= 0.0695909530
Iter 1: RMS(Cart)= 0.0027268136 RMS(Int)= 0.0029810418
Iter 2: RMS(Cart)= 0.0003354477 RMS(Int)= 0.0005055905
Iter 3: RMS(Cart)= 0.0000439845 RMS(Int)= 0.0000499538
Iter 4: RMS(Cart)= 0.0000056353 RMS(Int)= 0.0000083303
Iter 5: RMS(Cart)= 0.0000007309 RMS(Int)= 0.0000008424
Iter 6: RMS(Cart)= 0.0000000933 RMS(Int)= 0.0000001371
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0243223015 0.0000050000 NO
RMS gradient 0.0314173292 0.0001000000 NO
MAX gradient 0.1071948970 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1394712878 0.0040000000 NO
........................................................
Max(Bonds) 0.0738 Max(Angles) 3.00
Max(Dihed) 7.99 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9841 -0.107195 0.0738 2.0579
2. B(O 2,C 0) 1.5364 -0.073814 -0.0037 1.5327
3. B(H 3,C 0) 1.1100 0.006574 0.0253 1.1352
4. B(H 4,C 0) 1.1118 0.010027 0.0074 1.1193
5. B(H 5,C 0) 1.1197 0.010575 0.0151 1.1348
6. B(H 6,O 2) 0.9777 0.004554 -0.0005 0.9772
7. A(Cl 1,C 0,H 3) 89.74 0.013688 -2.38 87.36
8. A(Cl 1,C 0,H 4) 88.45 0.009002 -0.69 87.76
9. A(O 2,C 0,H 4) 87.72 -0.007857 -0.32 87.40
10. A(O 2,C 0,H 3) 91.82 -0.015820 3.00 94.81
11. A(Cl 1,C 0,H 5) 89.63 0.014577 -1.55 88.08
12. A(O 2,C 0,H 5) 92.62 -0.013603 1.86 94.48
13. A(H 3,C 0,H 5) 120.25 0.001219 -1.13 119.12
14. A(H 4,C 0,H 5) 120.21 0.000310 -0.52 119.69
15. A(H 3,C 0,H 4) 119.49 0.000106 1.54 121.03
16. A(C 0,O 2,H 6) 118.73 0.023610 2.01 120.75
17. D(H 6,O 2,C 0,H 4) 166.93 -0.000620 7.99 174.92 0.56
18. D(H 6,O 2,C 0,H 5) 46.78 -0.000960 7.99 54.77 0.57
19. D(H 6,O 2,C 0,H 3) -73.62 -0.000185 7.99 -65.63 0.58
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.819770 1.135835 -0.090795
Cl -4.875025 1.180117 0.003665
O -1.290583 1.042122 -0.047783
H -2.846766 2.270673 -0.079255
H -2.831643 0.556099 0.866555
H -2.914679 0.589801 -1.081040
H -0.748705 1.372712 -0.790777
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.328593 2.146417 -0.171578
1 Cl 17.0000 0 35.453 -9.212462 2.230099 0.006927
2 O 8.0000 0 15.999 -2.438848 1.969326 -0.090297
3 H 1.0000 0 1.008 -5.379608 4.290951 -0.149769
4 H 1.0000 0 1.008 -5.351030 1.050875 1.637551
5 H 1.0000 0 1.008 -5.507945 1.114563 -2.042870
6 H 1.0000 0 1.008 -1.414847 2.594049 -1.494352
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.057901251133 0.00000000 0.00000000
O 1 2 0 1.532659416364 175.19052816 0.00000000
H 1 2 3 1.135218007662 87.37909659 242.24942565
H 1 2 4 1.119264658892 87.78152011 120.76572692
H 1 2 5 1.134789023764 88.10202381 119.88096943
H 3 1 5 0.977220994891 120.74587762 174.40738282
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.888869775295 0.00000000 0.00000000
O 1 2 0 2.896306553503 175.19052816 0.00000000
H 1 2 3 2.145251136778 87.37909659 242.24942565
H 1 2 4 2.115103676683 87.78152011 120.76572692
H 1 2 5 2.144440474694 88.10202381 119.88096943
H 3 1 5 1.846680052662 120.74587762 174.40738282
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 510
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1593
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 98.906878571678 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.873e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32598
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4657
Time for grid setup = 0.250 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4105
Total number of batches ... 67
Average number of points per batch ... 61
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8837
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20083
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2869
UseSFitting ... on
Time for X-Grid setup = 0.258 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5050350999 0.000000000000 0.01134269 0.00047663 0.0238052 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50592211 -0.0008870058 0.002210 0.002210 0.033901 0.001574
*** Restarting incremental Fock matrix formation ***
2 -575.50825148 -0.0023293700 0.001638 0.004473 0.013482 0.000669
3 -575.50832351 -0.0000720333 0.001862 0.001894 0.007838 0.000321
4 -575.50835563 -0.0000321252 0.000596 0.000803 0.002947 0.000141
5 -575.50836123 -0.0000055956 0.000233 0.000409 0.000711 0.000040
6 -575.50836140 -0.0000001712 0.000197 0.000215 0.000513 0.000025
7 -575.50836185 -0.0000004441 0.000023 0.000038 0.000128 0.000006
8 -575.50836185 -0.0000000090 0.000017 0.000034 0.000093 0.000004
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.528786489 Eh
New exchange energy = -8.528797030 Eh
Exchange energy change after final integration = -0.000010541 Eh
Total energy after final integration = -575.508372403 Eh
Final COS-X integration done in = 0.982 sec
Total Energy : -575.50837240 Eh -15660.37897 eV
Last Energy change ... -6.9476e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.508372402551
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.2 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.066951003 -0.006907988 0.019259899
2 Cl : 0.091351475 -0.001972753 -0.003513322
3 O : -0.074183775 0.010435759 -0.013785516
4 H : 0.011195883 0.021991748 -0.000058977
5 H : 0.012135161 -0.009462830 0.013323010
6 H : 0.011385755 -0.011020346 -0.018942221
7 H : 0.015016339 -0.003153460 0.003709921
Difference to translation invariance:
: -0.0000501654 -0.0000898703 -0.0000072048
Difference to rotation invariance:
: -0.0000495035 -0.0001536628 0.0006597954
Norm of the cartesian gradient ... 0.1447307629
RMS gradient ... 0.0315828417
MAX gradient ... 0.0913514752
-------
TIMINGS
-------
Total SCF gradient time ... 2.360 sec
One electron gradient .... 0.027 sec ( 1.1%)
RI-J Coulomb gradient .... 0.185 sec ( 7.8%)
COSX gradient .... 1.214 sec ( 51.4%)
XC gradient .... 0.738 sec ( 31.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.508372403 Eh
Current gradient norm .... 0.144730763 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.014113301 0.168812489 0.218915610 0.220265073 0.316710560
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.01411330 and components:
1. 0.23984870
2. -0.14650586
3. 0.04433551
4. 0.01023850
5. 0.02806270
6. 0.00029123
7. -0.11642990
8. -0.06753315
9. 0.02102315
10. 0.13559841
11. -0.07312993
12. 0.10348734
13. -0.05344894
14. -0.02501174
15. 0.05608730
16. 0.10501314
17. 0.50442246
18. 0.53136540
19. 0.55740495
Lambda that maximizes along the TS mode: 0.02426304
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.05516037 step = 0.05516037
In cycle 2: lambdaN = -0.06008285 step = 0.00492248
In cycle 3: lambdaN = -0.06010493 step = 0.00002208
In cycle 4: lambdaN = -0.06010493 step = 0.00000000
Lambda that minimizes along all other modes: -0.06010493
Calculated stepsize too large ( 0.7518 > 0.3000). Scaled with 0.3991.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0640729189 RMS(Int)= 0.0665398225
Iter 1: RMS(Cart)= 0.0042736334 RMS(Int)= 0.0059663052
Iter 2: RMS(Cart)= 0.0006412302 RMS(Int)= 0.0005411087
Iter 3: RMS(Cart)= 0.0000999870 RMS(Int)= 0.0001228236
Iter 4: RMS(Cart)= 0.0000140068 RMS(Int)= 0.0000144687
Iter 5: RMS(Cart)= 0.0000022744 RMS(Int)= 0.0000025145
Iter 6: RMS(Cart)= 0.0000003266 RMS(Int)= 0.0000003937
Iter 7: RMS(Cart)= 0.0000000509 RMS(Int)= 0.0000000478
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0135149368 0.0000050000 NO
RMS gradient 0.0280560219 0.0001000000 NO
MAX gradient 0.0914448335 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1197199804 0.0040000000 NO
........................................................
Max(Bonds) 0.0634 Max(Angles) 6.40
Max(Dihed) 6.86 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0579 -0.091445 0.0067 2.0647
2. B(O 2,C 0) 1.5327 -0.059751 0.0634 1.5960
3. B(H 3,C 0) 1.1352 0.021731 -0.0337 1.1015
4. B(H 4,C 0) 1.1193 0.016163 -0.0178 1.1014
5. B(H 5,C 0) 1.1348 0.020871 -0.0278 1.1070
6. B(H 6,O 2) 0.9772 0.004450 -0.0041 0.9731
7. A(Cl 1,C 0,H 3) 87.38 0.013071 2.79 90.17
8. A(Cl 1,C 0,H 4) 87.78 0.011700 1.48 89.26
9. A(O 2,C 0,H 4) 87.42 -0.014211 0.59 88.01
10. A(O 2,C 0,H 3) 94.85 -0.011803 -3.68 91.17
11. A(Cl 1,C 0,H 5) 88.10 0.014650 1.13 89.23
12. A(O 2,C 0,H 5) 94.50 -0.013349 -2.41 92.09
13. A(H 3,C 0,H 5) 119.20 0.002187 1.82 121.02
14. A(H 4,C 0,H 5) 119.75 0.001123 0.97 120.72
15. A(H 3,C 0,H 4) 120.59 0.002029 -2.06 118.53
16. A(C 0,O 2,H 6) 120.75 0.027951 -6.40 114.34
17. D(H 6,O 2,C 0,H 4) 174.41 -0.000560 -6.86 167.55 0.50
18. D(H 6,O 2,C 0,H 5) 54.75 -0.000858 -6.86 47.89 0.53
19. D(H 6,O 2,C 0,H 3) -65.10 0.000483 -6.86 -71.96 0.56
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.837387 1.137892 -0.073876
Cl -4.901555 1.173228 -0.046546
O -1.243327 1.071126 -0.031803
H -2.814358 2.238426 -0.033457
H -2.848424 0.569824 0.869706
H -2.873747 0.609700 -1.046058
H -0.808371 1.347164 -0.857396
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.361885 2.150304 -0.139606
1 Cl 17.0000 0 35.453 -9.262597 2.217080 -0.087960
2 O 8.0000 0 15.999 -2.349548 2.024135 -0.060099
3 H 1.0000 0 1.008 -5.318367 4.230013 -0.063224
4 H 1.0000 0 1.008 -5.382742 1.076811 1.643506
5 H 1.0000 0 1.008 -5.430594 1.152166 -1.976762
6 H 1.0000 0 1.008 -1.527600 2.545770 -1.620244
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.064651221483 0.00000000 0.00000000
O 1 2 0 1.596012501335 177.32459052 0.00000000
H 1 2 3 1.101517273379 90.19000846 240.11202438
H 1 2 4 1.101440213399 89.28199825 118.95112587
H 1 2 5 1.106998158566 89.25248753 120.40982700
H 3 1 5 0.973133240321 114.34228491 168.29991641
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.901625370668 0.00000000 0.00000000
O 1 2 0 3.016026533838 177.32459052 0.00000000
H 1 2 3 2.081565978470 90.19000846 240.11202438
H 1 2 4 2.081420356213 89.28199825 118.95112587
H 1 2 5 2.091923350445 89.25248753 120.40982700
H 3 1 5 1.838955316023 114.34228491 168.29991641
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 510
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1587
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.890708864473 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.820e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32604
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.245 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4105
Total number of batches ... 67
Average number of points per batch ... 61
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8832
Total number of batches ... 140
Average number of points per batch ... 63
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20077
Total number of batches ... 319
Average number of points per batch ... 62
Average number of grid points per atom ... 2868
UseSFitting ... on
Time for X-Grid setup = 0.263 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5119875508 0.000000000000 0.01124350 0.00061665 0.0283765 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.51350052 -0.0015129686 0.002843 0.002843 0.033212 0.001943
*** Restarting incremental Fock matrix formation ***
2 -575.51749435 -0.0039938352 0.002058 0.008571 0.017949 0.000813
3 -575.51761566 -0.0001213009 0.002039 0.003721 0.005625 0.000363
4 -575.51763727 -0.0000216147 0.001210 0.002610 0.003906 0.000212
5 -575.51765683 -0.0000195612 0.000264 0.000611 0.001069 0.000051
6 -575.51765696 -0.0000001246 0.000221 0.000289 0.000463 0.000026
7 -575.51765760 -0.0000006484 0.000029 0.000047 0.000121 0.000007
8 -575.51765762 -0.0000000106 0.000024 0.000025 0.000082 0.000003
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.530903643 Eh
New exchange energy = -8.530904564 Eh
Exchange energy change after final integration = -0.000000921 Eh
Total energy after final integration = -575.517658545 Eh
Final COS-X integration done in = 0.907 sec
Total Energy : -575.51765855 Eh -15660.63166 eV
Last Energy change ... -8.8970e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.517658545341
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.071678536 -0.001486539 0.009574347
2 Cl : 0.081024682 -0.001990092 -0.000730866
3 O : -0.058076592 0.007647797 -0.010135904
4 H : 0.015719187 0.005648496 0.000892711
5 H : 0.010108290 -0.003747163 0.006631907
6 H : 0.013950995 -0.004265086 -0.008094682
7 H : 0.008922663 -0.001843422 0.001917300
Difference to translation invariance:
: -0.0000293107 -0.0000360078 0.0000548137
Difference to rotation invariance:
: 0.0000977970 0.0001222582 0.0004237190
Norm of the cartesian gradient ... 0.1270445968
RMS gradient ... 0.0277234039
MAX gradient ... 0.0810246824
-------
TIMINGS
-------
Total SCF gradient time ... 2.169 sec
One electron gradient .... 0.019 sec ( 0.9%)
RI-J Coulomb gradient .... 0.173 sec ( 8.0%)
COSX gradient .... 1.049 sec ( 48.3%)
XC gradient .... 0.739 sec ( 34.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.517658545 Eh
Current gradient norm .... 0.127044597 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.019842836 0.169498249 0.215242110 0.220127781 0.283497648
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.01984284 and components:
1. 0.27226246
2. -0.26832200
3. 0.03347609
4. 0.00500308
5. 0.03010457
6. -0.00480887
7. -0.17387409
8. -0.10314244
9. 0.03257098
10. 0.19805208
11. -0.10359721
12. 0.15376839
13. -0.09013206
14. -0.02487595
15. 0.08593481
16. 0.22031533
17. 0.43535848
18. 0.46407959
19. 0.51642531
Lambda that maximizes along the TS mode: 0.02947078
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.04340030 step = 0.04340030
In cycle 2: lambdaN = -0.04582207 step = 0.00242177
In cycle 3: lambdaN = -0.04582683 step = 0.00000475
In cycle 4: lambdaN = -0.04582683 step = 0.00000000
Lambda that minimizes along all other modes: -0.04582683
Calculated stepsize too large ( 0.8844 > 0.3000). Scaled with 0.3392.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0703558486 RMS(Int)= 0.0669803324
Iter 1: RMS(Cart)= 0.0040549875 RMS(Int)= 0.0055179672
Iter 2: RMS(Cart)= 0.0005647265 RMS(Int)= 0.0004593058
Iter 3: RMS(Cart)= 0.0000715900 RMS(Int)= 0.0000911797
Iter 4: RMS(Cart)= 0.0000098462 RMS(Int)= 0.0000095668
Iter 5: RMS(Cart)= 0.0000013975 RMS(Int)= 0.0000015894
Iter 6: RMS(Cart)= 0.0000001850 RMS(Int)= 0.0000002094
Iter 7: RMS(Cart)= 0.0000000270 RMS(Int)= 0.0000000266
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0092861428 0.0000050000 NO
RMS gradient 0.0237085100 0.0001000000 NO
MAX gradient 0.0810540612 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1017645577 0.0040000000 NO
........................................................
Max(Bonds) 0.0539 Max(Angles) 5.83
Max(Dihed) 5.83 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0647 -0.081054 -0.0198 2.0449 0.27
2. B(O 2,C 0) 1.5960 -0.049548 0.0539 1.6499 0.27
3. B(H 3,C 0) 1.1015 0.006011 -0.0196 1.0819
4. B(H 4,C 0) 1.1014 0.007504 -0.0100 1.0915
5. B(H 5,C 0) 1.1070 0.008688 -0.0202 1.0868
6. B(H 6,O 2) 0.9731 0.001853 -0.0006 0.9725
7. A(Cl 1,C 0,H 3) 90.19 0.015340 4.91 95.10
8. A(Cl 1,C 0,H 4) 89.28 0.012246 2.87 92.15
9. A(O 2,C 0,H 4) 88.04 -0.008934 -0.24 87.80
10. A(O 2,C 0,H 3) 91.14 -0.017149 -5.80 85.34
11. A(Cl 1,C 0,H 5) 89.25 0.014135 2.43 91.68
12. A(O 2,C 0,H 5) 92.06 -0.015596 -4.29 87.78
13. A(H 3,C 0,H 5) 120.64 0.000665 3.16 123.80
14. A(H 4,C 0,H 5) 120.39 0.000761 0.86 121.25
15. A(H 3,C 0,H 4) 118.95 -0.000350 -3.06 115.89
16. A(C 0,O 2,H 6) 114.34 0.016705 -5.83 108.51
17. D(H 6,O 2,C 0,H 4) 168.30 -0.000216 -5.83 162.47 0.44
18. D(H 6,O 2,C 0,H 5) 47.95 -0.001072 -5.83 42.12 0.46
19. D(H 6,O 2,C 0,H 3) -72.77 -0.000121 -5.83 -78.60 0.52
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.868774 1.139514 -0.058596
Cl -4.912926 1.166470 -0.106659
O -1.219543 1.105023 -0.028638
H -2.759378 2.212786 0.022849
H -2.856269 0.582415 0.879928
H -2.820329 0.618264 -1.011018
H -0.889952 1.322888 -0.917296
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.421197 2.153370 -0.110730
1 Cl 17.0000 0 35.453 -9.284085 2.204309 -0.201556
2 O 8.0000 0 15.999 -2.304602 2.088192 -0.054119
3 H 1.0000 0 1.008 -5.214468 4.181559 0.043179
4 H 1.0000 0 1.008 -5.397566 1.100605 1.662823
5 H 1.0000 0 1.008 -5.329649 1.168350 -1.910547
6 H 1.0000 0 1.008 -1.681765 2.499895 -1.733439
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.044894785803 0.00000000 0.00000000
O 1 2 0 1.649863985886 179.46181200 0.00000000
H 1 2 3 1.081902528547 95.15041985 149.51933854
H 1 2 4 1.091486496400 92.20018711 116.48852881
H 1 2 5 1.086809958867 91.73543253 120.66370212
H 3 1 4 0.972526503037 108.51160555 279.85586798
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.864291117851 0.00000000 0.00000000
O 1 2 0 3.117791091544 179.46181200 0.00000000
H 1 2 3 2.044499482551 95.15041985 149.51933854
H 1 2 4 2.062610557069 92.20018711 116.48852881
H 1 2 5 2.053773181877 91.73543253 120.66370212
H 3 1 4 1.837808748720 108.51160555 279.85586798
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 510
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1589
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.571438985451 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.556e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32593
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4656
Time for grid setup = 0.265 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4108
Total number of batches ... 66
Average number of points per batch ... 62
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8832
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20082
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2869
UseSFitting ... on
Time for X-Grid setup = 0.242 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5090867633 0.000000000000 0.01170325 0.00063634 0.0278024 0.7000
1 -575.5106007925 -0.001514029128 0.01047995 0.00061384 0.0201483 0.7000
***Turning on DIIS***
2 -575.5117764882 -0.001175695753 0.02841904 0.00165281 0.0143541 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.51471458 -0.0029380880 0.001112 0.001112 0.004934 0.000251
*** Restarting incremental Fock matrix formation ***
4 -575.51476490 -0.0000503282 0.000588 0.002185 0.005046 0.000247
5 -575.51477267 -0.0000077705 0.000834 0.000978 0.002049 0.000116
6 -575.51477764 -0.0000049627 0.000313 0.000662 0.001056 0.000061
7 -575.51477843 -0.0000007903 0.000148 0.000169 0.000318 0.000021
8 -575.51477857 -0.0000001385 0.000066 0.000128 0.000265 0.000015
9 -575.51477866 -0.0000000899 0.000014 0.000020 0.000057 0.000003
10 -575.51477866 -0.0000000024 0.000006 0.000016 0.000029 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.531771598 Eh
New exchange energy = -8.531765343 Eh
Exchange energy change after final integration = 0.000006256 Eh
Total energy after final integration = -575.514772404 Eh
Final COS-X integration done in = 0.878 sec
Total Energy : -575.51477240 Eh -15660.55312 eV
Last Energy change ... -6.6768e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.514772403689
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.066469365 0.001189933 -0.001545059
2 Cl : 0.072163250 -0.002287708 0.001329690
3 O : -0.059013929 0.006700419 -0.006419631
4 H : 0.021506594 -0.007734977 0.002608976
5 H : 0.009846847 0.001382855 0.002250681
6 H : 0.017535843 0.001553050 0.002728681
7 H : 0.004356696 -0.000858093 -0.000940692
Difference to translation invariance:
: -0.0000740634 -0.0000545216 0.0000126470
Difference to rotation invariance:
: -0.0000307898 0.0001437901 0.0005298265
Norm of the cartesian gradient ... 0.1190644410
RMS gradient ... 0.0259819911
MAX gradient ... 0.0721632504
-------
TIMINGS
-------
Total SCF gradient time ... 2.269 sec
One electron gradient .... 0.022 sec ( 1.0%)
RI-J Coulomb gradient .... 0.177 sec ( 7.8%)
COSX gradient .... 1.060 sec ( 46.7%)
XC gradient .... 0.819 sec ( 36.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.514772404 Eh
Current gradient norm .... 0.119064441 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.011331069 0.174484124 0.208826979 0.220085642 0.265018657
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.01133107 and components:
1. 0.32643315
2. -0.33010666
3. 0.00597768
4. -0.00635886
5. 0.01030020
6. 0.00024419
7. -0.25659511
8. -0.15252639
9. 0.06143454
10. 0.28339848
11. -0.15184256
12. 0.21381212
13. -0.09546028
14. 0.00322672
15. 0.13432471
16. 0.22401564
17. 0.34910778
18. 0.35654741
19. 0.46472694
Lambda that maximizes along the TS mode: 0.03305693
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.03705385 step = 0.03705385
In cycle 2: lambdaN = -0.03837527 step = 0.00132142
In cycle 3: lambdaN = -0.03837642 step = 0.00000115
In cycle 4: lambdaN = -0.03837642 step = 0.00000000
Lambda that minimizes along all other modes: -0.03837642
Calculated stepsize too large ( 0.8721 > 0.3000). Scaled with 0.3440.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0653604488 RMS(Int)= 0.0672966341
Iter 1: RMS(Cart)= 0.0039162147 RMS(Int)= 0.0053459598
Iter 2: RMS(Cart)= 0.0005464646 RMS(Int)= 0.0004524344
Iter 3: RMS(Cart)= 0.0000672137 RMS(Int)= 0.0000875795
Iter 4: RMS(Cart)= 0.0000094131 RMS(Int)= 0.0000090081
Iter 5: RMS(Cart)= 0.0000012906 RMS(Int)= 0.0000015249
Iter 6: RMS(Cart)= 0.0000001717 RMS(Int)= 0.0000001867
Iter 7: RMS(Cart)= 0.0000000246 RMS(Int)= 0.0000000259
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0028861417 0.0000050000 NO
RMS gradient 0.0232658122 0.0001000000 NO
MAX gradient 0.0722084903 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1031981497 0.0040000000 NO
........................................................
Max(Bonds) 0.0546 Max(Angles) 5.91
Max(Dihed) 5.91 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0449 -0.072208 -0.0167 2.0282 0.33
2. B(O 2,C 0) 1.6499 -0.054869 0.0546 1.7045 0.33
3. B(H 3,C 0) 1.0819 -0.005293 -0.0045 1.0774
4. B(H 4,C 0) 1.0915 0.001336 -0.0037 1.0878
5. B(H 5,C 0) 1.0868 -0.002356 -0.0073 1.0795
6. B(H 6,O 2) 0.9725 0.002146 -0.0022 0.9703
7. A(Cl 1,C 0,H 3) 95.15 0.020117 5.28 100.43 0.26
8. A(Cl 1,C 0,H 4) 92.20 0.015260 3.11 95.31
9. A(O 2,C 0,H 4) 87.84 -0.004303 -0.94 86.89
10. A(O 2,C 0,H 3) 85.31 -0.024640 -5.90 79.41 0.28
11. A(Cl 1,C 0,H 5) 91.74 0.014985 2.75 94.48
12. A(O 2,C 0,H 5) 87.78 -0.020908 -4.23 83.56
13. A(H 3,C 0,H 5) 122.50 -0.002419 2.44 124.94
14. A(H 4,C 0,H 5) 120.55 -0.001220 -0.18 120.37
15. A(H 3,C 0,H 4) 116.13 -0.005511 -3.40 112.73
16. A(C 0,O 2,H 6) 108.51 0.007146 -5.91 102.60
17. D(H 6,O 2,C 0,H 4) 163.41 0.000592 -5.91 157.50 0.35
18. D(H 6,O 2,C 0,H 5) 42.72 0.000126 -5.91 36.81 0.36
19. D(H 6,O 2,C 0,H 3) -80.14 -0.002438 -5.91 -86.06 0.46
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.900896 1.144354 -0.049810
Cl -4.926153 1.157603 -0.157700
O -1.196578 1.143747 -0.026766
H -2.706100 2.196575 0.075480
H -2.854414 0.591275 0.885771
H -2.770783 0.624548 -0.986891
H -0.972247 1.289257 -0.959514
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.481899 2.162515 -0.094127
1 Cl 17.0000 0 35.453 -9.309079 2.187553 -0.298011
2 O 8.0000 0 15.999 -2.261204 2.161369 -0.050580
3 H 1.0000 0 1.008 -5.113788 4.150924 0.142637
4 H 1.0000 0 1.008 -5.394060 1.117348 1.673865
5 H 1.0000 0 1.008 -5.236022 1.180226 -1.864954
6 H 1.0000 0 1.008 -1.837280 2.436343 -1.813219
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.028171718613 0.00000000 0.00000000
O 1 2 0 1.704474094513 177.69787322 0.00000000
H 1 2 3 1.077409899662 100.38990956 87.37747225
H 1 2 4 1.087826969851 95.26375069 114.44673532
H 1 2 5 1.079466416094 94.43495682 120.48897797
H 3 1 4 0.970317827766 102.59878745 272.19591536
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.832689100742 0.00000000 0.00000000
O 1 2 0 3.220989240994 177.69787322 0.00000000
H 1 2 3 2.036009644336 100.38990956 87.37747225
H 1 2 4 2.055695054113 95.26375069 114.44673532
H 1 2 5 2.039895897183 94.43495682 120.48897797
H 3 1 4 1.833634957339 102.59878745 272.19591536
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 510
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1587
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 52 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.118287594657 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.517e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32587
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4655
Time for grid setup = 0.252 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4114
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8842
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1263
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20068
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2867
UseSFitting ... on
Time for X-Grid setup = 0.251 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5044926565 0.000000000000 0.01181068 0.00062368 0.0267787 0.7000
1 -575.5059508138 -0.001458157289 0.01061937 0.00060260 0.0194948 0.7000
***Turning on DIIS***
2 -575.5070882220 -0.001137408225 0.02824004 0.00162712 0.0142027 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.50994152 -0.0028533021 0.000989 0.000989 0.005391 0.000255
*** Restarting incremental Fock matrix formation ***
4 -575.50998380 -0.0000422710 0.000543 0.002083 0.005307 0.000253
5 -575.50999398 -0.0000101885 0.000500 0.001121 0.002505 0.000133
6 -575.50999437 -0.0000003850 0.000447 0.000791 0.001076 0.000070
7 -575.50999633 -0.0000019604 0.000095 0.000223 0.000437 0.000024
8 -575.50999632 0.0000000107 0.000072 0.000117 0.000237 0.000013
9 -575.50999643 -0.0000001115 0.000009 0.000027 0.000049 0.000003
10 -575.50999643 0.0000000010 0.000007 0.000016 0.000029 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.530103660 Eh
New exchange energy = -8.530094264 Eh
Exchange energy change after final integration = 0.000009396 Eh
Total energy after final integration = -575.509987035 Eh
Final COS-X integration done in = 0.879 sec
Total Energy : -575.50998704 Eh -15660.42291 eV
Last Energy change ... -2.2166e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4409e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.509987035306
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.055841569 0.001377832 -0.010228726
2 Cl : 0.062019596 -0.002367024 0.002389279
3 O : -0.061176917 0.006292517 -0.003393798
4 H : 0.025529088 -0.012522796 0.004935529
5 H : 0.010931362 0.004653760 0.000875093
6 H : 0.019604220 0.003782943 0.007148342
7 H : -0.001167920 -0.001275156 -0.001673023
Difference to translation invariance:
: -0.0001021402 -0.0000579252 0.0000526961
Difference to rotation invariance:
: 0.0000789366 0.0001734898 0.0005620749
Norm of the cartesian gradient ... 0.1109352634
RMS gradient ... 0.0242080591
MAX gradient ... 0.0620195956
-------
TIMINGS
-------
Total SCF gradient time ... 2.364 sec
One electron gradient .... 0.030 sec ( 1.3%)
RI-J Coulomb gradient .... 0.198 sec ( 8.4%)
COSX gradient .... 1.142 sec ( 48.3%)
XC gradient .... 0.803 sec ( 34.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.509987035 Eh
Current gradient norm .... 0.110935263 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.005135054 0.172410377 0.208988028 0.220113926 0.262444902
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.00513505 and components:
1. 0.28975656
2. -0.35918599
3. 0.00258852
4. -0.01085739
5. 0.00282590
6. 0.00282621
7. -0.28130894
8. -0.16919783
9. 0.07936723
10. 0.30771592
11. -0.16499315
12. 0.21727899
13. -0.02968768
14. 0.05614740
15. 0.15254020
16. 0.23068914
17. 0.34395438
18. 0.31627749
19. 0.45259949
Lambda that maximizes along the TS mode: 0.02864999
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.03467987 step = 0.03467987
In cycle 2: lambdaN = -0.03568479 step = 0.00100493
In cycle 3: lambdaN = -0.03568539 step = 0.00000059
In cycle 4: lambdaN = -0.03568539 step = 0.00000000
Lambda that minimizes along all other modes: -0.03568539
Calculated stepsize too large ( 0.8399 > 0.3000). Scaled with 0.3572.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0605937195 RMS(Int)= 0.0679092313
Iter 1: RMS(Cart)= 0.0039101648 RMS(Int)= 0.0051877762
Iter 2: RMS(Cart)= 0.0005480033 RMS(Int)= 0.0004817460
Iter 3: RMS(Cart)= 0.0000700116 RMS(Int)= 0.0000887817
Iter 4: RMS(Cart)= 0.0000099398 RMS(Int)= 0.0000097300
Iter 5: RMS(Cart)= 0.0000013805 RMS(Int)= 0.0000016221
Iter 6: RMS(Cart)= 0.0000001872 RMS(Int)= 0.0000002010
Iter 7: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000291
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0047853684 0.0000050000 NO
RMS gradient 0.0235737682 0.0001000000 NO
MAX gradient 0.0623836414 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1071597021 0.0040000000 NO
........................................................
Max(Bonds) 0.0567 Max(Angles) 6.14
Max(Dihed) 6.14 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0282 -0.062088 -0.0072 2.0210 0.29
2. B(O 2,C 0) 1.7045 -0.062384 0.0567 1.7612 0.36
3. B(H 3,C 0) 1.0774 -0.007030 -0.0027 1.0747
4. B(H 4,C 0) 1.0878 -0.001155 -0.0015 1.0863
5. B(H 5,C 0) 1.0795 -0.005661 -0.0038 1.0757
6. B(H 6,O 2) 0.9703 0.001165 -0.0024 0.9679
7. A(Cl 1,C 0,H 3) 100.39 0.023773 5.18 105.57 0.28
8. A(Cl 1,C 0,H 4) 95.26 0.016948 3.12 98.39
9. A(O 2,C 0,H 4) 86.87 -0.002542 -1.35 85.53
10. A(O 2,C 0,H 3) 79.51 -0.028643 -5.71 73.81 0.31
11. A(Cl 1,C 0,H 5) 94.43 0.015601 2.74 97.17
12. A(O 2,C 0,H 5) 83.74 -0.023680 -3.72 80.03
13. A(H 3,C 0,H 5) 123.33 -0.006611 0.58 123.91
14. A(H 4,C 0,H 5) 119.78 -0.004005 -1.52 118.26
15. A(H 3,C 0,H 4) 112.88 -0.011659 -3.34 109.54
16. A(C 0,O 2,H 6) 102.60 -0.002693 -6.14 96.46
17. D(H 6,O 2,C 0,H 4) 158.24 0.001330 -6.14 152.10 0.34
18. D(H 6,O 2,C 0,H 5) 37.82 0.001963 -6.14 31.68 0.32
19. D(H 6,O 2,C 0,H 3) -87.80 -0.005997 -6.14 -93.94 0.45
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.930988 1.151960 -0.045831
Cl -4.946230 1.149027 -0.198205
O -1.170303 1.187873 -0.024502
H -2.657361 2.178426 0.116647
H -2.843372 0.595951 0.883292
H -2.727916 0.636117 -0.967666
H -1.051001 1.248006 -0.983165
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.538764 2.176889 -0.086608
1 Cl 17.0000 0 35.453 -9.347020 2.171347 -0.374553
2 O 8.0000 0 15.999 -2.211551 2.244755 -0.046302
3 H 1.0000 0 1.008 -5.021684 4.116628 0.220430
4 H 1.0000 0 1.008 -5.373194 1.126184 1.669180
5 H 1.0000 0 1.008 -5.155014 1.202087 -1.828623
6 H 1.0000 0 1.008 -1.986104 2.358390 -1.857913
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.020996874642 0.00000000 0.00000000
O 1 2 0 1.761180566304 176.21157585 0.00000000
H 1 2 3 1.074663905125 105.46657428 81.18421989
H 1 2 4 1.086320339237 98.28903791 113.31522585
H 1 2 5 1.075691214093 97.06167522 119.93199123
H 3 1 4 0.967927977097 96.45898918 264.58981787
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.819130610584 0.00000000 0.00000000
O 1 2 0 3.328148942700 176.21157585 0.00000000
H 1 2 3 2.030820466696 105.46657428 81.18421989
H 1 2 4 2.052847934867 98.28903791 113.31522585
H 1 2 5 2.032761799302 97.06167522 119.93199123
H 3 1 4 1.829118794074 96.45898918 264.58981787
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 508
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1585
la=0 lb=0: 164 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 96.464166965092 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.542e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32579
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4654
Time for grid setup = 0.281 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4110
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8840
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1263
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20080
Total number of batches ... 316
Average number of points per batch ... 63
Average number of grid points per atom ... 2869
UseSFitting ... on
Time for X-Grid setup = 0.274 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5001119531 0.000000000000 0.01207750 0.00061021 0.0260010 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50153339 -0.0014214362 0.002842 0.002842 0.036310 0.001957
*** Restarting incremental Fock matrix formation ***
2 -575.50533695 -0.0038035585 0.001603 0.006311 0.013898 0.000784
3 -575.50545675 -0.0001198027 0.001966 0.003788 0.010608 0.000488
4 -575.50545682 -0.0000000656 0.001323 0.002728 0.006253 0.000299
5 -575.50549259 -0.0000357719 0.000169 0.000374 0.001077 0.000052
6 -575.50549285 -0.0000002604 0.000137 0.000124 0.000421 0.000024
7 -575.50549344 -0.0000005901 0.000021 0.000046 0.000125 0.000007
8 -575.50549343 0.0000000042 0.000024 0.000026 0.000087 0.000004
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.527756881 Eh
New exchange energy = -8.527756150 Eh
Exchange energy change after final integration = 0.000000731 Eh
Total energy after final integration = -575.505492719 Eh
Final COS-X integration done in = 0.947 sec
Total Energy : -575.50549272 Eh -15660.30061 eV
Last Energy change ... -1.5398e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.505492719031
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.3 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.042537778 0.003389421 -0.017016750
2 Cl : 0.050691231 -0.002176423 0.002552644
3 O : -0.062851815 0.005987933 -0.000685459
4 H : 0.027642580 -0.016519869 0.007011951
5 H : 0.012967207 0.006910230 0.000384040
6 H : 0.021243777 0.005016671 0.009284430
7 H : -0.007201840 -0.002609348 -0.001521173
Difference to translation invariance:
: -0.0000466376 -0.0000013858 0.0000096834
Difference to rotation invariance:
: 0.0000200149 0.0000864963 0.0001451398
Norm of the cartesian gradient ... 0.1029754235
RMS gradient ... 0.0224710797
MAX gradient ... 0.0628518151
-------
TIMINGS
-------
Total SCF gradient time ... 2.576 sec
One electron gradient .... 0.028 sec ( 1.1%)
RI-J Coulomb gradient .... 0.181 sec ( 7.0%)
COSX gradient .... 1.287 sec ( 50.0%)
XC gradient .... 0.870 sec ( 33.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.505492719 Eh
Current gradient norm .... 0.102975424 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.001146436 0.169596792 0.209409745 0.220155247 0.261681150
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.00114644 and components:
1. 0.24675143
2. -0.36854760
3. 0.00003664
4. -0.01155726
5. 0.00353692
6. 0.00600534
7. -0.29058227
8. -0.17455282
9. 0.09457185
10. 0.32333453
11. -0.16673131
12. 0.19937059
13. 0.05239275
14. 0.10333436
15. 0.14647412
16. 0.23134370
17. 0.36370015
18. 0.30703837
19. 0.43842054
Lambda that maximizes along the TS mode: 0.02456452
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.03250850 step = 0.03250850
In cycle 2: lambdaN = -0.03326229 step = 0.00075379
In cycle 3: lambdaN = -0.03326258 step = 0.00000029
In cycle 4: lambdaN = -0.03326258 step = 0.00000000
Lambda that minimizes along all other modes: -0.03326258
Calculated stepsize too large ( 0.8062 > 0.3000). Scaled with 0.3721.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0543226736 RMS(Int)= 0.0684990271
Iter 1: RMS(Cart)= 0.0036793018 RMS(Int)= 0.0046188202
Iter 2: RMS(Cart)= 0.0004708505 RMS(Int)= 0.0004553306
Iter 3: RMS(Cart)= 0.0000593605 RMS(Int)= 0.0000738180
Iter 4: RMS(Cart)= 0.0000080358 RMS(Int)= 0.0000081809
Iter 5: RMS(Cart)= 0.0000010580 RMS(Int)= 0.0000012679
Iter 6: RMS(Cart)= 0.0000001405 RMS(Int)= 0.0000001489
Iter 7: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000216
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0044943163 0.0000050000 NO
RMS gradient 0.0240756286 0.0001000000 NO
MAX gradient 0.0699777273 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1116411727 0.0040000000 NO
........................................................
Max(Bonds) 0.0591 Max(Angles) 5.65
Max(Dihed) 6.40 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0210 -0.050743 -0.0007 2.0203
2. B(O 2,C 0) 1.7612 -0.069978 0.0591 1.8203 0.37
3. B(H 3,C 0) 1.0747 -0.007679 -0.0016 1.0731
4. B(H 4,C 0) 1.0863 -0.002164 -0.0008 1.0855
5. B(H 5,C 0) 1.0757 -0.006349 -0.0033 1.0724
6. B(H 6,O 2) 0.9679 0.000457 -0.0027 0.9652
7. A(Cl 1,C 0,H 3) 105.47 0.025556 4.96 110.42 0.29
8. A(Cl 1,C 0,H 4) 98.29 0.017691 3.00 101.29
9. A(O 2,C 0,H 4) 85.38 -0.002532 -1.62 83.76
10. A(O 2,C 0,H 3) 73.99 -0.029251 -5.65 68.34 0.32
11. A(Cl 1,C 0,H 5) 97.06 0.015691 2.58 99.64
12. A(O 2,C 0,H 5) 80.30 -0.024743 -2.93 77.36
13. A(H 3,C 0,H 5) 122.65 -0.010902 -1.48 121.17
14. A(H 4,C 0,H 5) 118.18 -0.006657 -2.63 115.55
15. A(H 3,C 0,H 4) 109.82 -0.017263 -2.75 107.07
16. A(C 0,O 2,H 6) 96.46 -0.013466 -5.62 90.84
17. D(H 6,O 2,C 0,H 4) 152.44 0.001763 -6.40 146.04 0.36
18. D(H 6,O 2,C 0,H 5) 32.80 0.003312 -6.40 26.40 0.31
19. D(H 6,O 2,C 0,H 3) -95.41 -0.009701 -6.40 -101.81 0.44
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.961145 1.160177 -0.045241
Cl -4.973354 1.141435 -0.225003
O -1.142681 1.237758 -0.022621
H -2.612596 2.157714 0.141526
H -2.825842 0.594446 0.871298
H -2.696584 0.653514 -0.952623
H -1.114968 1.202316 -0.986766
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.595754 2.192417 -0.085493
1 Cl 17.0000 0 35.453 -9.398276 2.157000 -0.425194
2 O 8.0000 0 15.999 -2.159355 2.339024 -0.042747
3 H 1.0000 0 1.008 -4.937091 4.077489 0.267445
4 H 1.0000 0 1.008 -5.340067 1.123339 1.646515
5 H 1.0000 0 1.008 -5.095805 1.234963 -1.800197
6 H 1.0000 0 1.008 -2.106984 2.272047 -1.864718
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.020308894668 0.00000000 0.00000000
O 1 2 0 1.820258530245 175.21140651 0.00000000
H 1 2 3 1.073056189357 110.34227486 75.29479507
H 1 2 4 1.085542639239 101.21153541 113.35599266
H 1 2 5 1.072400401059 99.55778967 119.05088065
H 3 1 6 0.965194727645 90.84262421 27.44329298
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.817830516847 0.00000000 0.00000000
O 1 2 0 3.439790115097 175.21140651 0.00000000
H 1 2 3 2.027782324193 110.34227486 75.29479507
H 1 2 4 2.051378294855 101.21153541 113.35599266
H 1 2 5 2.026543063908 99.55778967 119.05088065
H 3 1 6 1.823953701153 90.84262421 27.44329298
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 509
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1589
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 95.675921235666 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.570e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32578
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4654
Time for grid setup = 0.274 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4104
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8833
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20092
Total number of batches ... 319
Average number of points per batch ... 62
Average number of grid points per atom ... 2870
UseSFitting ... on
Time for X-Grid setup = 0.272 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.4963591413 0.000000000000 0.01301000 0.00059152 0.0269965 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.49768473 -0.0013255853 0.003048 0.003048 0.038829 0.001913
*** Restarting incremental Fock matrix formation ***
2 -575.50125550 -0.0035707763 0.001485 0.006988 0.019401 0.000895
3 -575.50138418 -0.0001286801 0.001690 0.004419 0.010535 0.000559
4 -575.50137115 0.0000130379 0.001699 0.003187 0.006199 0.000345
5 -575.50141516 -0.0000440130 0.000221 0.000497 0.001291 0.000060
6 -575.50141548 -0.0000003196 0.000165 0.000167 0.000545 0.000029
7 -575.50141621 -0.0000007355 0.000024 0.000051 0.000112 0.000006
8 -575.50141621 0.0000000055 0.000031 0.000029 0.000069 0.000003
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.525419989 Eh
New exchange energy = -8.525423923 Eh
Exchange energy change after final integration = -0.000003934 Eh
Total energy after final integration = -575.501420156 Eh
Final COS-X integration done in = 0.829 sec
Total Energy : -575.50142016 Eh -15660.18979 eV
Last Energy change ... -1.4039e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.501420155957
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.028002866 0.005843042 -0.021405467
2 Cl : 0.039207350 -0.001739497 0.002051046
3 O : -0.064204633 0.005639389 0.000180828
4 H : 0.027940730 -0.020091825 0.008267402
5 H : 0.015055613 0.008353727 -0.000248264
6 H : 0.022580315 0.006309543 0.011254495
7 H : -0.012594673 -0.004301663 -0.000085884
Difference to translation invariance:
: -0.0000181637 0.0000127166 0.0000141564
Difference to rotation invariance:
: 0.0000094017 0.0001142446 -0.0001392450
Norm of the cartesian gradient ... 0.0968386836
RMS gradient ... 0.0211319332
MAX gradient ... 0.0642046327
-------
TIMINGS
-------
Total SCF gradient time ... 2.287 sec
One electron gradient .... 0.025 sec ( 1.1%)
RI-J Coulomb gradient .... 0.180 sec ( 7.9%)
COSX gradient .... 1.089 sec ( 47.6%)
XC gradient .... 0.807 sec ( 35.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.501420156 Eh
Current gradient norm .... 0.096838684 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.003524005 0.167273539 0.209113957 0.220156606 0.261548842
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00352400 and components:
1. -0.20915137
2. 0.37345009
3. 0.00553881
4. 0.01150410
5. -0.00125726
6. -0.00896589
7. 0.29600773
8. 0.17131903
9. -0.11120136
10. -0.33810645
11. 0.16110371
12. -0.16741805
13. -0.13133002
14. -0.13691096
15. -0.13071215
16. -0.20805331
17. -0.39049810
18. -0.31245775
19. -0.41524377
Lambda that maximizes along the TS mode: 0.01885089
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.03071352 step = 0.03071352
In cycle 2: lambdaN = -0.03127016 step = 0.00055664
In cycle 3: lambdaN = -0.03127030 step = 0.00000013
In cycle 4: lambdaN = -0.03127030 step = 0.00000000
Lambda that minimizes along all other modes: -0.03127030
Calculated stepsize too large ( 0.7601 > 0.3000). Scaled with 0.3947.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0480414136 RMS(Int)= 0.0687890182
Iter 1: RMS(Cart)= 0.0031618729 RMS(Int)= 0.0037149826
Iter 2: RMS(Cart)= 0.0003317459 RMS(Int)= 0.0003735637
Iter 3: RMS(Cart)= 0.0000392610 RMS(Int)= 0.0000475769
Iter 4: RMS(Cart)= 0.0000046071 RMS(Int)= 0.0000052418
Iter 5: RMS(Cart)= 0.0000005481 RMS(Int)= 0.0000006647
Iter 6: RMS(Cart)= 0.0000000652 RMS(Int)= 0.0000000737
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0040725631 0.0000050000 NO
RMS gradient 0.0247217012 0.0001000000 NO
MAX gradient 0.0766592306 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1184033563 0.0040000000 NO
........................................................
Max(Bonds) 0.0627 Max(Angles) 5.49
Max(Dihed) 6.78 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0203 -0.039219 0.0043 2.0246
2. B(O 2,C 0) 1.8203 -0.076659 0.0627 1.8829 0.37
3. B(H 3,C 0) 1.0731 -0.008166 0.0001 1.0732
4. B(H 4,C 0) 1.0855 -0.002686 -0.0005 1.0851
5. B(H 5,C 0) 1.0724 -0.006929 -0.0021 1.0703
6. B(H 6,O 2) 0.9652 -0.000118 -0.0030 0.9622
7. A(Cl 1,C 0,H 3) 110.34 0.025381 4.59 114.93 0.30
8. A(Cl 1,C 0,H 4) 101.21 0.017945 2.59 103.81
9. A(O 2,C 0,H 4) 83.52 -0.002920 -1.83 81.69
10. A(O 2,C 0,H 3) 68.51 -0.027800 -5.49 63.02 0.34
11. A(Cl 1,C 0,H 5) 99.56 0.015453 2.19 101.75
12. A(O 2,C 0,H 5) 77.54 -0.025021 -1.80 75.73
13. A(H 3,C 0,H 5) 120.42 -0.014641 -3.25 117.17
14. A(H 4,C 0,H 5) 115.94 -0.008795 -3.28 112.66
15. A(H 3,C 0,H 4) 107.28 -0.021218 -1.94 105.34
16. A(C 0,O 2,H 6) 90.84 -0.023278 -4.07 86.77
17. D(H 6,O 2,C 0,H 4) 145.86 0.001836 -6.78 139.08 0.39
18. D(H 6,O 2,C 0,H 5) 27.44 0.003969 -6.78 20.66 0.31
19. D(H 6,O 2,C 0,H 3) -102.67 -0.012651 -6.78 -109.45 0.42
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.993519 1.168182 -0.046849
Cl -5.009135 1.133997 -0.233935
O -1.114879 1.292285 -0.020827
H -2.573520 2.136069 0.149435
H -2.806574 0.586934 0.850153
H -2.682642 0.675756 -0.944857
H -1.146901 1.154137 -0.972549
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.656932 2.207545 -0.088532
1 Cl 17.0000 0 35.453 -9.465893 2.142944 -0.442074
2 O 8.0000 0 15.999 -2.106816 2.442064 -0.039358
3 H 1.0000 0 1.008 -4.863247 4.036585 0.282391
4 H 1.0000 0 1.008 -5.303657 1.109145 1.606556
5 H 1.0000 0 1.008 -5.069458 1.276993 -1.785520
6 H 1.0000 0 1.008 -2.167329 2.181003 -1.837851
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.024568140929 0.00000000 0.00000000
O 1 2 0 1.882914887140 174.68963142 0.00000000
H 1 2 3 1.073187409922 114.94552568 67.21933653
H 1 2 4 1.085085463749 103.81983530 114.50808052
H 1 2 5 1.070301958882 101.76352210 117.96509701
H 3 1 6 0.962228495222 86.77050462 21.45722627
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.825879325817 0.00000000 0.00000000
O 1 2 0 3.558193470178 174.68963142 0.00000000
H 1 2 3 2.028030295124 114.94552568 67.21933653
H 1 2 4 2.050514358385 103.81983530 114.50808052
H 1 2 5 2.022577582887 101.76352210 117.96509701
H 3 1 6 1.818348334224 86.77050462 21.45722627
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 509
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1591
la=0 lb=0: 165 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 94.729906913004 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.623e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32572
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4653
Time for grid setup = 0.229 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4113
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8841
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1263
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20097
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.223 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.4947143210 0.000000000000 0.01416808 0.00057243 0.0295869 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.49587403 -0.0011597041 0.003134 0.003134 0.042241 0.001894
*** Restarting incremental Fock matrix formation ***
2 -575.49903111 -0.0031570885 0.001517 0.006965 0.024009 0.000974
3 -575.49917052 -0.0001394108 0.000923 0.003470 0.010682 0.000488
4 -575.49915032 0.0000202027 0.001587 0.002342 0.005121 0.000267
5 -575.49918583 -0.0000355079 0.000284 0.000889 0.001566 0.000071
6 -575.49918608 -0.0000002540 0.000254 0.000383 0.000801 0.000037
7 -575.49918700 -0.0000009187 0.000009 0.000017 0.000036 0.000002
8 -575.49918700 -0.0000000006 0.000010 0.000010 0.000021 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.523067748 Eh
New exchange energy = -8.523054228 Eh
Exchange energy change after final integration = 0.000013520 Eh
Total energy after final integration = -575.499173484 Eh
Final COS-X integration done in = 0.799 sec
Total Energy : -575.49917348 Eh -15660.12866 eV
Last Energy change ... -1.2428e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.499173483998
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.014585484 0.008450190 -0.022271429
2 Cl : 0.028130226 -0.001187947 0.001193817
3 O : -0.063957065 0.004667305 -0.001689418
4 H : 0.026360173 -0.022916286 0.008482988
5 H : 0.016405516 0.009051360 -0.001361246
6 H : 0.023044818 0.007169247 0.013089411
7 H : -0.015414895 -0.005152638 0.002557184
Difference to translation invariance:
: -0.0000167117 0.0000812307 0.0000013058
Difference to rotation invariance:
: -0.0000402266 0.0000434622 -0.0004302747
Norm of the cartesian gradient ... 0.0914267360
RMS gradient ... 0.0199509494
MAX gradient ... 0.0639570654
-------
TIMINGS
-------
Total SCF gradient time ... 2.076 sec
One electron gradient .... 0.024 sec ( 1.2%)
RI-J Coulomb gradient .... 0.177 sec ( 8.5%)
COSX gradient .... 0.990 sec ( 47.7%)
XC gradient .... 0.708 sec ( 34.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.499173484 Eh
Current gradient norm .... 0.091426736 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.007490734 0.165418502 0.208091353 0.220116735 0.261326897
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00749073 and components:
1. -0.17640982
2. 0.36859793
3. 0.01875719
4. 0.01343988
5. 0.00769788
6. -0.00589551
7. 0.29441877
8. 0.15706471
9. -0.12407535
10. -0.34309215
11. 0.14708441
12. -0.12674339
13. -0.19019337
14. -0.14651859
15. -0.11439516
16. -0.15959722
17. -0.42684599
18. -0.34063834
19. -0.39471709
Lambda that maximizes along the TS mode: 0.01166349
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.02819508 step = 0.02819508
In cycle 2: lambdaN = -0.02857301 step = 0.00037793
In cycle 3: lambdaN = -0.02857306 step = 0.00000005
In cycle 4: lambdaN = -0.02857306 step = 0.00000000
Lambda that minimizes along all other modes: -0.02857306
Calculated stepsize too large ( 0.7065 > 0.3000). Scaled with 0.4247.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0478156465 RMS(Int)= 0.0686366129
Iter 1: RMS(Cart)= 0.0027467680 RMS(Int)= 0.0031348418
Iter 2: RMS(Cart)= 0.0002532639 RMS(Int)= 0.0003262196
Iter 3: RMS(Cart)= 0.0000287825 RMS(Int)= 0.0000342650
Iter 4: RMS(Cart)= 0.0000029912 RMS(Int)= 0.0000038571
Iter 5: RMS(Cart)= 0.0000003385 RMS(Int)= 0.0000004047
Iter 6: RMS(Cart)= 0.0000000357 RMS(Int)= 0.0000000456
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0022466720 0.0000050000 NO
RMS gradient 0.0246273839 0.0001000000 NO
MAX gradient 0.0792073127 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1273951422 0.0040000000 NO
........................................................
Max(Bonds) 0.0674 Max(Angles) 4.85
Max(Dihed) 7.30 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0246 -0.028098 0.0084 2.0330
2. B(O 2,C 0) 1.8829 -0.079207 0.0674 1.9503 0.37
3. B(H 3,C 0) 1.0732 -0.008811 0.0034 1.0766
4. B(H 4,C 0) 1.0851 -0.003140 0.0002 1.0853
5. B(H 5,C 0) 1.0703 -0.007580 0.0005 1.0708
6. B(H 6,O 2) 0.9622 -0.001278 -0.0016 0.9607
7. A(Cl 1,C 0,H 3) 114.95 0.023598 3.88 118.83 0.29
8. A(Cl 1,C 0,H 4) 103.82 0.017685 1.83 105.65
9. A(O 2,C 0,H 4) 81.49 -0.003091 -1.83 79.66
10. A(O 2,C 0,H 3) 63.10 -0.025379 -4.85 58.25 0.34
11. A(Cl 1,C 0,H 5) 101.76 0.014860 1.51 103.27
12. A(O 2,C 0,H 5) 75.65 -0.024518 -0.48 75.17
13. A(H 3,C 0,H 5) 117.05 -0.016962 -4.23 112.82
14. A(H 4,C 0,H 5) 113.40 -0.010318 -3.18 110.22
15. A(H 3,C 0,H 4) 105.34 -0.022971 -1.15 104.18
16. A(C 0,O 2,H 6) 86.77 -0.028690 -2.07 84.70
17. D(H 6,O 2,C 0,H 4) 138.38 0.001704 -7.30 131.08 0.43
18. D(H 6,O 2,C 0,H 5) 21.46 0.004366 -7.30 14.16 0.34
19. D(H 6,O 2,C 0,H 3) -109.55 -0.014200 -7.30 -116.85 0.39
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.027649 1.175808 -0.049491
Cl -5.052433 1.125163 -0.224764
O -1.085206 1.348381 -0.019196
H -2.544225 2.117859 0.145277
H -2.791492 0.575120 0.823032
H -2.688180 0.701846 -0.947732
H -1.137984 1.103183 -0.946555
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.721428 2.221955 -0.093525
1 Cl 17.0000 0 35.453 -9.547714 2.126250 -0.424743
2 O 8.0000 0 15.999 -2.050742 2.548071 -0.036275
3 H 1.0000 0 1.008 -4.807889 4.002173 0.274533
4 H 1.0000 0 1.008 -5.275156 1.086819 1.555305
5 H 1.0000 0 1.008 -5.079924 1.326298 -1.790955
6 H 1.0000 0 1.008 -2.150478 2.084713 -1.788729
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.032986540356 0.00000000 0.00000000
O 1 2 0 1.950329492357 174.55113907 0.00000000
H 1 2 3 1.076611875185 118.98669989 57.17497543
H 1 2 4 1.085307815511 105.79759987 116.31147258
H 1 2 5 1.070848300012 103.43762033 116.91679567
H 3 1 6 0.960677851898 84.70434285 14.58130734
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.841787795220 0.00000000 0.00000000
O 1 2 0 3.685588611464 174.55113907 0.00000000
H 1 2 3 2.034501596627 118.98669989 57.17497543
H 1 2 4 2.050934542320 105.79759987 116.31147258
H 1 2 5 2.023610017998 103.43762033 116.91679567
H 3 1 6 1.815418043011 84.70434285 14.58130734
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 508
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1582
la=0 lb=0: 164 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 93.578571850507 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.790e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32584
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4655
Time for grid setup = 0.323 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4115
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8843
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1263
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20095
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.228 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.4963963065 0.000000000000 0.01488504 0.00056847 0.0311287 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.49741478 -0.0010184686 0.003064 0.003064 0.044333 0.001906
*** Restarting incremental Fock matrix formation ***
2 -575.50019969 -0.0027849172 0.001507 0.006698 0.025132 0.000978
3 -575.50033414 -0.0001344492 0.000560 0.002830 0.006246 0.000278
4 -575.50033706 -0.0000029229 0.000590 0.001219 0.001572 0.000079
5 -575.50034107 -0.0000040087 0.000227 0.000335 0.000992 0.000062
6 -575.50034055 0.0000005203 0.000293 0.000266 0.000514 0.000036
7 -575.50034171 -0.0000011585 0.000055 0.000098 0.000232 0.000010
8 -575.50034169 0.0000000196 0.000053 0.000047 0.000132 0.000006
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.520115790 Eh
New exchange energy = -8.520081359 Eh
Exchange energy change after final integration = 0.000034432 Eh
Total energy after final integration = -575.500307310 Eh
Final COS-X integration done in = 0.793 sec
Total Energy : -575.50030731 Eh -15660.15951 eV
Last Energy change ... -5.0106e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.500307310318
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.005455094 0.010452549 -0.019993853
2 Cl : 0.017951639 -0.000778774 0.000318395
3 O : -0.059603582 0.002800466 -0.004320375
4 H : 0.023421522 -0.023748580 0.007983249
5 H : 0.016565289 0.009012025 -0.002510748
6 H : 0.022059416 0.006836280 0.013958906
7 H : -0.014946194 -0.004472859 0.004544339
Difference to translation invariance:
: -0.0000070043 0.0001011072 -0.0000200873
Difference to rotation invariance:
: -0.0000537073 0.0000760870 -0.0005931895
Norm of the cartesian gradient ... 0.0834943499
RMS gradient ... 0.0182199609
MAX gradient ... 0.0596035820
-------
TIMINGS
-------
Total SCF gradient time ... 1.969 sec
One electron gradient .... 0.017 sec ( 0.9%)
RI-J Coulomb gradient .... 0.156 sec ( 7.9%)
COSX gradient .... 0.976 sec ( 49.5%)
XC gradient .... 0.653 sec ( 33.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.500307310 Eh
Current gradient norm .... 0.083494350 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.006998489 0.163241816 0.206844736 0.220133584 0.258867790
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00699849 and components:
1. -0.15059784
2. 0.35810785
3. 0.03688808
4. 0.01808230
5. 0.02240146
6. 0.00294119
7. 0.27505716
8. 0.13149142
9. -0.12073042
10. -0.32648717
11. 0.12597369
12. -0.08709132
13. -0.20985891
14. -0.12536720
15. -0.09668789
16. -0.10139743
17. -0.47096047
18. -0.39435319
19. -0.39064637
Lambda that maximizes along the TS mode: 0.00501989
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.02351498 step = 0.02351498
In cycle 2: lambdaN = -0.02372106 step = 0.00020608
In cycle 3: lambdaN = -0.02372107 step = 0.00000001
In cycle 4: lambdaN = -0.02372107 step = 0.00000000
Lambda that minimizes along all other modes: -0.02372107
Calculated stepsize too large ( 0.6306 > 0.3000). Scaled with 0.4757.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0554672731 RMS(Int)= 0.0684946880
Iter 1: RMS(Cart)= 0.0026095092 RMS(Int)= 0.0030116911
Iter 2: RMS(Cart)= 0.0002458999 RMS(Int)= 0.0003277699
Iter 3: RMS(Cart)= 0.0000276240 RMS(Int)= 0.0000333022
Iter 4: RMS(Cart)= 0.0000028390 RMS(Int)= 0.0000037983
Iter 5: RMS(Cart)= 0.0000003228 RMS(Int)= 0.0000003878
Iter 6: RMS(Cart)= 0.0000000330 RMS(Int)= 0.0000000442
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0011338263 0.0000050000 NO
RMS gradient 0.0228230814 0.0001000000 NO
MAX gradient 0.0743879341 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1427149918 0.0040000000 NO
........................................................
Max(Bonds) 0.0755 Max(Angles) 4.34
Max(Dihed) 8.18 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0330 -0.017887 0.0107 2.0437
2. B(O 2,C 0) 1.9503 -0.074388 0.0755 2.0259 0.36
3. B(H 3,C 0) 1.0766 -0.008834 0.0072 1.0838
4. B(H 4,C 0) 1.0853 -0.003393 0.0014 1.0867
5. B(H 5,C 0) 1.0708 -0.007734 0.0040 1.0748
6. B(H 6,O 2) 0.9607 -0.002435 0.0009 0.9616
7. A(Cl 1,C 0,H 3) 118.99 0.021032 2.88 121.87 0.28
8. A(Cl 1,C 0,H 4) 105.80 0.016590 0.93 106.73
9. A(O 2,C 0,H 4) 79.62 -0.003148 -1.48 78.13
10. A(O 2,C 0,H 3) 58.17 -0.022485 -3.81 54.36 0.33
11. A(Cl 1,C 0,H 5) 103.44 0.013643 0.76 104.20
12. A(O 2,C 0,H 5) 74.72 -0.022872 0.66 75.38
13. A(H 3,C 0,H 5) 113.37 -0.017166 -4.34 109.03
14. A(H 4,C 0,H 5) 111.13 -0.011101 -2.45 108.68
15. A(H 3,C 0,H 4) 103.95 -0.022630 -0.48 103.48
16. A(C 0,O 2,H 6) 84.70 -0.028131 -0.33 84.37
17. D(H 6,O 2,C 0,H 4) 130.04 0.001593 -8.18 121.87 0.47
18. D(H 6,O 2,C 0,H 5) 14.58 0.004836 -7.79 6.79 0.39
19. D(H 6,O 2,C 0,H 3) -116.23 -0.014091 -6.84 -123.07 0.39
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.062770 1.182440 -0.052574
Cl -5.100122 1.115203 -0.198310
O -1.049263 1.402883 -0.016977
H -2.527811 2.107206 0.130035
H -2.784235 0.558242 0.792223
H -2.713121 0.730341 -0.962851
H -1.089849 1.051044 -0.910976
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.787796 2.234488 -0.099350
1 Cl 17.0000 0 35.453 -9.637834 2.107429 -0.374751
2 O 8.0000 0 15.999 -1.982819 2.651065 -0.032082
3 H 1.0000 0 1.008 -4.776870 3.982042 0.245730
4 H 1.0000 0 1.008 -5.261441 1.054925 1.497084
5 H 1.0000 0 1.008 -5.127055 1.380144 -1.819525
6 H 1.0000 0 1.008 -2.059517 1.986185 -1.721495
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.043664719894 0.00000000 0.00000000
O 1 2 0 2.025851012860 174.66615210 0.00000000
H 1 2 3 1.083844400898 122.14996384 44.07909696
H 1 2 4 1.086685485709 106.98157894 118.63293082
H 1 2 5 1.074827268365 104.48165477 116.03436444
H 3 1 6 0.961598975571 84.37020478 6.88335705
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.861966630157 0.00000000 0.00000000
O 1 2 0 3.828303602432 174.66615210 0.00000000
H 1 2 3 2.048169089481 122.14996384 44.07909696
H 1 2 4 2.053537961697 106.98157894 118.63293082
H 1 2 5 2.031129178481 104.48165477 116.03436444
H 3 1 6 1.817158714489 84.37020478 6.88335705
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 508
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1578
la=0 lb=0: 164 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 92.203398768810 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.019e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32595
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4656
Time for grid setup = 0.237 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4116
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8845
Total number of batches ... 143
Average number of points per batch ... 61
Average number of grid points per atom ... 1264
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20100
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.215 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5014677328 0.000000000000 0.01467784 0.00057063 0.0306520 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50242192 -0.0009541906 0.003198 0.003198 0.043698 0.001907
*** Restarting incremental Fock matrix formation ***
2 -575.50501852 -0.0025966016 0.001369 0.006229 0.023749 0.000931
3 -575.50513287 -0.0001143454 0.001182 0.006001 0.009484 0.000473
4 -575.50510826 0.0000246137 0.001905 0.003368 0.004723 0.000261
5 -575.50514727 -0.0000390180 0.000290 0.000741 0.001343 0.000071
6 -575.50514672 0.0000005572 0.000382 0.000447 0.000705 0.000041
7 -575.50514836 -0.0000016384 0.000030 0.000056 0.000160 0.000009
8 -575.50514835 0.0000000048 0.000032 0.000029 0.000085 0.000005
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.516131058 Eh
New exchange energy = -8.516096312 Eh
Exchange energy change after final integration = 0.000034746 Eh
Total energy after final integration = -575.505113630 Eh
Final COS-X integration done in = 0.806 sec
Total Energy : -575.50511363 Eh -15660.29030 eV
Last Energy change ... -2.5344e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.505113630033
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002306342 0.011302146 -0.015379060
2 Cl : 0.008938830 -0.000750569 -0.000324142
3 O : -0.049899997 0.000893324 -0.005417798
4 H : 0.020152707 -0.021537618 0.006684924
5 H : 0.015588413 0.007788180 -0.003129513
6 H : 0.019634217 0.005371309 0.012925073
7 H : -0.012083964 -0.003030393 0.004716411
Difference to translation invariance:
: 0.0000238657 0.0000363787 0.0000758951
Difference to rotation invariance:
: 0.0001735660 0.0004179658 -0.0005313717
Norm of the cartesian gradient ... 0.0704081147
RMS gradient ... 0.0153643102
MAX gradient ... 0.0498999973
-------
TIMINGS
-------
Total SCF gradient time ... 2.032 sec
One electron gradient .... 0.020 sec ( 1.0%)
RI-J Coulomb gradient .... 0.164 sec ( 8.1%)
COSX gradient .... 0.965 sec ( 47.5%)
XC gradient .... 0.713 sec ( 35.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.505113630 Eh
Current gradient norm .... 0.070408115 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.000307770 0.159886786 0.205422013 0.220244264 0.255648756
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.00030777 and components:
1. -0.14153142
2. 0.37184609
3. 0.05177182
4. 0.02205069
5. 0.03832008
6. 0.01228872
7. 0.23878987
8. 0.10292469
9. -0.10506987
10. -0.29501834
11. 0.10428430
12. -0.05230997
13. -0.19735779
14. -0.08846931
15. -0.06488248
16. -0.04852695
17. -0.50899993
18. -0.44930477
19. -0.37856966
Lambda that maximizes along the TS mode: 0.00031102
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.01686761 step = 0.01686761
In cycle 2: lambdaN = -0.01694660 step = 0.00007899
In cycle 3: lambdaN = -0.01694661 step = 0.00000000
Lambda that minimizes along all other modes: -0.01694661
Calculated stepsize too large ( 1.2618 > 0.3000). Scaled with 0.2378.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0489457790 RMS(Int)= 0.0681703789
Iter 1: RMS(Cart)= 0.0024255388 RMS(Int)= 0.0028153045
Iter 2: RMS(Cart)= 0.0001971986 RMS(Int)= 0.0001891777
Iter 3: RMS(Cart)= 0.0000148241 RMS(Int)= 0.0000182607
Iter 4: RMS(Cart)= 0.0000012861 RMS(Int)= 0.0000012065
Iter 5: RMS(Cart)= 0.0000000944 RMS(Int)= 0.0000001209
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0048063197 0.0000050000 NO
RMS gradient 0.0191163119 0.0001000000 NO
MAX gradient 0.0618557194 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.0713290800 0.0040000000 NO
........................................................
Max(Bonds) 0.0377 Max(Angles) 4.09
Max(Dihed) 4.09 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0437 -0.008858 0.0377 2.0814
2. B(O 2,C 0) 2.0259 -0.061856 -0.0377 1.9881 0.37
3. B(H 3,C 0) 1.0838 -0.007316 -0.0377 1.0461
4. B(H 4,C 0) 1.0867 -0.002915 -0.0277 1.0590
5. B(H 5,C 0) 1.0748 -0.006805 -0.0377 1.0371
6. B(H 6,O 2) 0.9616 -0.002763 -0.0146 0.9470
7. A(Cl 1,C 0,H 3) 122.15 0.018352 -4.09 118.06
8. A(Cl 1,C 0,H 4) 106.98 0.014365 -4.09 102.89
9. A(O 2,C 0,H 4) 78.12 -0.003568 4.09 82.20
10. A(O 2,C 0,H 3) 54.10 -0.019253 4.09 58.19 0.30
11. A(Cl 1,C 0,H 5) 104.48 0.011691 -4.09 100.39
12. A(O 2,C 0,H 5) 74.77 -0.019745 4.09 78.86
13. A(H 3,C 0,H 5) 109.94 -0.015560 4.09 114.03
14. A(H 4,C 0,H 5) 109.48 -0.011087 4.09 113.56
15. A(H 3,C 0,H 4) 103.45 -0.020304 4.09 107.54
16. A(C 0,O 2,H 6) 84.37 -0.022875 4.09 88.46
17. D(H 6,O 2,C 0,H 4) 121.11 0.001096 4.09 125.20 0.51
18. D(H 6,O 2,C 0,H 5) 6.88 0.004857 4.09 10.97 0.45
19. D(H 6,O 2,C 0,H 3) -122.42 -0.012009 4.09 -118.33 0.38
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.019380 1.173218 -0.048203
Cl -5.095178 1.121884 -0.192074
O -1.042101 1.378990 -0.023953
H -2.560036 2.098289 0.117836
H -2.825634 0.564521 0.796419
H -2.758191 0.720027 -0.943712
H -1.026649 1.090431 -0.925743
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.705802 2.217061 -0.091091
1 Cl 17.0000 0 35.453 -9.628491 2.120054 -0.362967
2 O 8.0000 0 15.999 -1.969286 2.605913 -0.045265
3 H 1.0000 0 1.008 -4.837767 3.965192 0.222678
4 H 1.0000 0 1.008 -5.339675 1.066790 1.505014
5 H 1.0000 0 1.008 -5.212226 1.360654 -1.783358
6 H 1.0000 0 1.008 -1.940086 2.060616 -1.749400
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.081410443567 0.00000000 0.00000000
O 1 2 0 1.988105289524 174.42407184 0.00000000
H 1 2 3 1.046098681481 118.07966682 43.96671618
H 1 2 4 1.058979504417 102.90975712 118.21035649
H 1 2 5 1.037081548752 100.41097344 116.77154094
H 3 1 6 0.946957544322 88.45706072 10.26352639
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.933295710626 0.00000000 0.00000000
O 1 2 0 3.756974522601 174.42407184 0.00000000
H 1 2 3 1.976840017055 118.07966682 43.96671618
H 1 2 4 2.001181244784 102.90975712 118.21035649
H 1 2 5 1.959800105685 100.41097344 116.77154094
H 3 1 6 1.789490419219 88.45706072 10.26352639
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 508
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1571
la=0 lb=0: 164 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 92.301311553380 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.761e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32595
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4656
Time for grid setup = 0.247 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4116
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8850
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1264
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20115
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2874
UseSFitting ... on
Time for X-Grid setup = 0.227 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5051056206 0.000000000000 0.00891252 0.00056274 0.0179429 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50617167 -0.0010660455 0.003295 0.003295 0.024271 0.001755
*** Restarting incremental Fock matrix formation ***
2 -575.50886818 -0.0026965091 0.002332 0.006253 0.011100 0.000608
3 -575.50887895 -0.0000107761 0.003016 0.002788 0.005458 0.000295
4 -575.50898565 -0.0001067026 0.000892 0.002452 0.004361 0.000217
5 -575.50897297 0.0000126878 0.001180 0.001320 0.002735 0.000139
6 -575.50899767 -0.0000247023 0.000197 0.000167 0.000818 0.000033
7 -575.50899784 -0.0000001679 0.000145 0.000071 0.000358 0.000014
8 -575.50899806 -0.0000002207 0.000006 0.000016 0.000024 0.000001
9 -575.50899806 0.0000000000 0.000005 0.000006 0.000011 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.525390400 Eh
New exchange energy = -8.525356753 Eh
Exchange energy change after final integration = 0.000033647 Eh
Total energy after final integration = -575.508964411 Eh
Final COS-X integration done in = 0.763 sec
Total Energy : -575.50896441 Eh -15660.39508 eV
Last Energy change ... -3.7915e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.6613e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.508964410702
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.008409345 0.008972944 -0.021460991
2 Cl : 0.013350180 -0.001496313 -0.000157884
3 O : -0.041982918 -0.001131453 -0.020635307
4 H : 0.012814146 -0.043880202 0.002086803
5 H : 0.008944023 0.017544522 -0.017397331
6 H : 0.007644358 0.017158627 0.036875569
7 H : -0.009187681 0.002862186 0.020636924
Difference to translation invariance:
: -0.0000085466 0.0000303106 -0.0000522164
Difference to rotation invariance:
: -0.0000774085 -0.0001252807 -0.0003141131
Norm of the cartesian gradient ... 0.0894293590
RMS gradient ... 0.0195150860
MAX gradient ... 0.0438802023
-------
TIMINGS
-------
Total SCF gradient time ... 2.004 sec
One electron gradient .... 0.021 sec ( 1.0%)
RI-J Coulomb gradient .... 0.164 sec ( 8.2%)
COSX gradient .... 0.946 sec ( 47.2%)
XC gradient .... 0.707 sec ( 35.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.508964411 Eh
Current gradient norm .... 0.089429359 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.015439092 0.138621554 0.200663324 0.220283523 0.243613865
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01543909 and components:
1. -0.20897611
2. 0.40041329
3. 0.01175682
4. -0.00276624
5. -0.03421763
6. -0.03927340
7. 0.27624118
8. 0.21407804
9. -0.22816328
10. -0.32066775
11. 0.21862542
12. -0.15899453
13. -0.26986429
14. -0.21348040
15. -0.22880216
16. -0.19509240
17. -0.31876823
18. -0.23642226
19. -0.27697849
Lambda that maximizes along the TS mode: 0.01351184
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.01984604 step = 0.01984604
In cycle 2: lambdaN = -0.01997975 step = 0.00013371
In cycle 3: lambdaN = -0.01997976 step = 0.00000000
Lambda that minimizes along all other modes: -0.01997976
Calculated stepsize too large ( 0.6779 > 0.3000). Scaled with 0.4425.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0465904971 RMS(Int)= 0.0685805173
Iter 1: RMS(Cart)= 0.0023020816 RMS(Int)= 0.0026619196
Iter 2: RMS(Cart)= 0.0001846515 RMS(Int)= 0.0002134000
Iter 3: RMS(Cart)= 0.0000161684 RMS(Int)= 0.0000188222
Iter 4: RMS(Cart)= 0.0000013781 RMS(Int)= 0.0000016771
Iter 5: RMS(Cart)= 0.0000001300 RMS(Int)= 0.0000001484
Iter 6: RMS(Cart)= 0.0000000109 RMS(Int)= 0.0000000138
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0038507807 0.0000050000 NO
RMS gradient 0.0213709501 0.0001000000 NO
MAX gradient 0.0507066624 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1327616413 0.0040000000 NO
........................................................
Max(Bonds) 0.0703 Max(Angles) 5.53
Max(Dihed) 7.27 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0814 -0.013267 -0.0118 2.0696
2. B(O 2,C 0) 1.9881 -0.050707 0.0703 2.0584 0.40
3. B(H 3,C 0) 1.0461 -0.032850 0.0172 1.0633
4. B(H 4,C 0) 1.0590 -0.022316 0.0090 1.0680
5. B(H 5,C 0) 1.0371 -0.037416 0.0119 1.0489
6. B(H 6,O 2) 0.9470 -0.020691 0.0028 0.9498
7. A(Cl 1,C 0,H 3) 118.08 0.019856 3.26 121.34 0.28
8. A(Cl 1,C 0,H 4) 102.91 0.013086 2.76 105.67
9. A(O 2,C 0,H 4) 82.40 -0.000847 -3.63 78.77
10. A(O 2,C 0,H 3) 57.98 -0.026755 -3.85 54.13 0.32
11. A(Cl 1,C 0,H 5) 100.41 0.010207 2.80 103.21
12. A(O 2,C 0,H 5) 78.77 -0.013534 -1.36 77.41
13. A(H 3,C 0,H 5) 114.39 -0.012490 -5.53 108.86 0.27
14. A(H 4,C 0,H 5) 113.04 -0.008580 -3.86 109.19
15. A(H 3,C 0,H 4) 107.54 -0.018089 -3.00 104.54
16. A(C 0,O 2,H 6) 88.46 -0.016363 -2.44 86.02
17. D(H 6,O 2,C 0,H 4) 125.67 -0.000104 -7.27 118.40 0.32
18. D(H 6,O 2,C 0,H 5) 10.26 0.005373 -5.66 4.60
19. D(H 6,O 2,C 0,H 3) -118.10 -0.010116 -5.34 -123.44 0.28
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.064138 1.179888 -0.056896
Cl -5.129659 1.116382 -0.169959
O -1.020267 1.420113 -0.015319
H -2.540292 2.091003 0.104327
H -2.793988 0.552932 0.764433
H -2.753908 0.741569 -0.957961
H -1.024918 1.045473 -0.888055
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.790382 2.229666 -0.107518
1 Cl 17.0000 0 35.453 -9.693651 2.109656 -0.321175
2 O 8.0000 0 15.999 -1.928025 2.683624 -0.028949
3 H 1.0000 0 1.008 -4.800457 3.951423 0.197150
4 H 1.0000 0 1.008 -5.279872 1.044890 1.444569
5 H 1.0000 0 1.008 -5.204131 1.401362 -1.810284
6 H 1.0000 0 1.008 -1.936814 1.975658 -1.678181
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.069587822142 0.00000000 0.00000000
O 1 2 0 2.058359724121 174.68133078 0.00000000
H 1 2 3 1.063267369778 121.75480939 30.00407411
H 1 2 4 1.068005581384 106.04843994 119.89542384
H 1 2 5 1.048944591613 103.61651699 115.73661426
H 3 1 6 0.949760118000 86.01709210 4.40584225
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.910954193947 0.00000000 0.00000000
O 1 2 0 3.889736163682 174.68133078 0.00000000
H 1 2 3 2.009284136016 121.75480939 30.00407411
H 1 2 4 2.018238058316 106.04843994 119.89542384
H 1 2 5 1.982218007806 103.61651699 115.73661426
H 3 1 6 1.794786515941 86.01709210 4.40584225
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1561
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.451036613565 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.004e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32604
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.244 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4115
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8848
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1264
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20094
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.243 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5058108289 0.000000000000 0.01185337 0.00052532 0.0252120 0.7000
1 -575.5066992854 -0.000888456494 0.01056772 0.00052691 0.0195298 0.7000
***Turning on DIIS***
2 -575.5074022535 -0.000702968056 0.02662731 0.00148463 0.0144516 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.50917373 -0.0017714768 0.000949 0.000949 0.006814 0.000301
*** Restarting incremental Fock matrix formation ***
4 -575.50920863 -0.0000348966 0.000776 0.003073 0.007364 0.000311
5 -575.50921264 -0.0000040163 0.000896 0.002216 0.005756 0.000232
6 -575.50921867 -0.0000060284 0.000293 0.000853 0.003406 0.000137
7 -575.50922070 -0.0000020322 0.000193 0.000323 0.000702 0.000031
8 -575.50922095 -0.0000002453 0.000100 0.000149 0.000681 0.000026
9 -575.50922107 -0.0000001180 0.000028 0.000039 0.000118 0.000005
10 -575.50922108 -0.0000000111 0.000016 0.000036 0.000088 0.000004
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.520171580 Eh
New exchange energy = -8.520134415 Eh
Exchange energy change after final integration = 0.000037165 Eh
Total energy after final integration = -575.509183918 Eh
Final COS-X integration done in = 0.795 sec
Total Energy : -575.50918392 Eh -15660.40105 eV
Last Energy change ... -4.6119e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.509183917985
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.010257690 0.008475723 -0.018613340
2 Cl : 0.004939614 -0.001084932 -0.000331743
3 O : -0.039824448 -0.003961720 -0.017551715
4 H : 0.012550672 -0.034504669 0.002435120
5 H : 0.011007670 0.014122649 -0.014005899
6 H : 0.010120421 0.013420791 0.030775498
7 H : -0.009040601 0.003536938 0.017397961
Difference to translation invariance:
: 0.0000110182 0.0000047789 0.0001058818
Difference to rotation invariance:
: 0.0002646952 0.0004525268 -0.0003782961
Norm of the cartesian gradient ... 0.0771774182
RMS gradient ... 0.0168414934
MAX gradient ... 0.0398244480
-------
TIMINGS
-------
Total SCF gradient time ... 2.025 sec
One electron gradient .... 0.020 sec ( 1.0%)
RI-J Coulomb gradient .... 0.162 sec ( 8.0%)
COSX gradient .... 0.949 sec ( 46.9%)
XC gradient .... 0.728 sec ( 36.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.509183918 Eh
Current gradient norm .... 0.077177418 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.004043905 0.133259554 0.199721387 0.220237052 0.243269918
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00404391 and components:
1. -0.21509010
2. 0.41948246
3. 0.02878953
4. 0.01211624
5. 0.01131790
6. -0.00685365
7. 0.25299564
8. 0.19486764
9. -0.20963562
10. -0.31258202
11. 0.19432649
12. -0.12159124
13. -0.23943768
14. -0.17806381
15. -0.16984065
16. -0.13349905
17. -0.40117548
18. -0.31678849
19. -0.28885343
Lambda that maximizes along the TS mode: 0.00787409
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.01622992 step = 0.01622992
In cycle 2: lambdaN = -0.01631959 step = 0.00008967
In cycle 3: lambdaN = -0.01631959 step = 0.00000000
Lambda that minimizes along all other modes: -0.01631959
Calculated stepsize too large ( 0.7290 > 0.3000). Scaled with 0.4115.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0478923743 RMS(Int)= 0.0685919191
Iter 1: RMS(Cart)= 0.0022481499 RMS(Int)= 0.0027103805
Iter 2: RMS(Cart)= 0.0001893788 RMS(Int)= 0.0002363071
Iter 3: RMS(Cart)= 0.0000176984 RMS(Int)= 0.0000211764
Iter 4: RMS(Cart)= 0.0000015632 RMS(Int)= 0.0000020380
Iter 5: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000001859
Iter 6: RMS(Cart)= 0.0000000137 RMS(Int)= 0.0000000182
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002195073 0.0000050000 NO
RMS gradient 0.0186393161 0.0001000000 NO
MAX gradient 0.0485764064 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1234626760 0.0040000000 NO
........................................................
Max(Bonds) 0.0653 Max(Angles) 5.14
Max(Dihed) 7.07 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0696 -0.004876 -0.0221 2.0475
2. B(O 2,C 0) 2.0584 -0.048576 0.0653 2.1237 0.42
3. B(H 3,C 0) 1.0633 -0.023022 0.0149 1.0782
4. B(H 4,C 0) 1.0680 -0.016285 0.0085 1.0765
5. B(H 5,C 0) 1.0489 -0.029038 0.0156 1.0645
6. B(H 6,O 2) 0.9498 -0.017328 0.0067 0.9565
7. A(Cl 1,C 0,H 3) 121.75 0.017612 3.27 125.03 0.25
8. A(Cl 1,C 0,H 4) 106.05 0.012336 2.61 108.66
9. A(O 2,C 0,H 4) 78.57 -0.003884 -3.32 75.25
10. A(O 2,C 0,H 3) 53.68 -0.021479 -4.40 49.28 0.31
11. A(Cl 1,C 0,H 5) 103.62 0.010980 2.50 106.12
12. A(O 2,C 0,H 5) 76.85 -0.014227 -0.74 76.11
13. A(H 3,C 0,H 5) 110.04 -0.013698 -5.14 104.89
14. A(H 4,C 0,H 5) 109.91 -0.010528 -3.30 106.60
15. A(H 3,C 0,H 4) 105.18 -0.018218 -2.13 103.05
16. A(C 0,O 2,H 6) 86.02 -0.016941 -1.24 84.78
17. D(H 6,O 2,C 0,H 4) 118.23 -0.000684 -7.07 111.16 0.40
18. D(H 6,O 2,C 0,H 5) 4.41 0.004701 -7.07 -2.67 0.32
19. D(H 6,O 2,C 0,H 3) -123.07 -0.008788 -5.88 -128.96 0.29
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.108540 1.183334 -0.063775
Cl -5.153352 1.113529 -0.141370
O -1.004577 1.466895 -0.008946
H -2.522577 2.075924 0.086129
H -2.769352 0.542015 0.731519
H -2.760882 0.764893 -0.978805
H -1.007889 1.000770 -0.844181
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.874290 2.236178 -0.120517
1 Cl 17.0000 0 35.453 -9.738424 2.104265 -0.267150
2 O 8.0000 0 15.999 -1.898376 2.772030 -0.016905
3 H 1.0000 0 1.008 -4.766979 3.922927 0.162759
4 H 1.0000 0 1.008 -5.233317 1.024260 1.382370
5 H 1.0000 0 1.008 -5.217311 1.445438 -1.849674
6 H 1.0000 0 1.008 -1.904634 1.891181 -1.595272
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.047473771288 0.00000000 0.00000000
O 1 2 0 2.123693358186 174.24057473 0.00000000
H 1 2 3 1.078211749262 125.18687179 15.05875002
H 1 2 4 1.076490317322 108.80599484 121.56681011
H 1 2 5 1.064537528138 106.27098450 115.29520633
H 3 1 6 0.956505465473 84.77640053 357.58697024
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.869164694122 0.00000000 0.00000000
O 1 2 0 4.013198839398 174.24057473 0.00000000
H 1 2 3 2.037524920481 125.18687179 15.05875002
H 1 2 4 2.034271885557 108.80599484 121.56681011
H 1 2 5 2.011684387462 106.27098450 115.29520633
H 3 1 6 1.807533375343 84.77640053 357.58697024
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1562
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.897319132197 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.040e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32606
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.236 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4111
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8832
Total number of batches ... 143
Average number of points per batch ... 61
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20089
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2870
UseSFitting ... on
Time for X-Grid setup = 0.752 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5059200771 0.000000000000 0.01200060 0.00054727 0.0255348 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50681493 -0.0008948532 0.002349 0.002349 0.035685 0.001813
*** Restarting incremental Fock matrix formation ***
2 -575.50923892 -0.0024239942 0.001368 0.005522 0.016539 0.000736
3 -575.50933451 -0.0000955836 0.000667 0.003195 0.005614 0.000315
4 -575.50932067 0.0000138391 0.001368 0.002061 0.002720 0.000157
5 -575.50934258 -0.0000219109 0.000254 0.000283 0.001327 0.000076
6 -575.50934253 0.0000000530 0.000195 0.000192 0.000737 0.000040
7 -575.50934358 -0.0000010542 0.000060 0.000145 0.000228 0.000011
8 -575.50934357 0.0000000073 0.000062 0.000076 0.000138 0.000006
9 -575.50934361 -0.0000000351 0.000004 0.000003 0.000007 0.000000
10 -575.50934361 -0.0000000003 0.000003 0.000001 0.000003 0.000000
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.515536217 Eh
New exchange energy = -8.515501497 Eh
Exchange energy change after final integration = 0.000034720 Eh
Total energy after final integration = -575.509308888 Eh
Final COS-X integration done in = 0.759 sec
Total Energy : -575.50930889 Eh -15660.40445 eV
Last Energy change ... 7.6159e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.509308888390
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.008519871 0.010845615 -0.011603927
2 Cl : -0.000963806 -0.000712856 -0.000358321
3 O : -0.037348042 -0.004162590 -0.011488136
4 H : 0.011614544 -0.029122875 0.001671113
5 H : 0.012826805 0.011462378 -0.011520038
6 H : 0.013573954 0.009579277 0.022775907
7 H : -0.008203565 0.002177796 0.010675173
Difference to translation invariance:
: 0.0000197611 0.0000667448 0.0001517711
Difference to rotation invariance:
: 0.0004518464 0.0008396490 -0.0004509269
Norm of the cartesian gradient ... 0.0653132949
RMS gradient ... 0.0142525294
MAX gradient ... 0.0373480419
-------
TIMINGS
-------
Total SCF gradient time ... 2.026 sec
One electron gradient .... 0.020 sec ( 1.0%)
RI-J Coulomb gradient .... 0.166 sec ( 8.2%)
COSX gradient .... 0.931 sec ( 45.9%)
XC gradient .... 0.738 sec ( 36.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.509308888 Eh
Current gradient norm .... 0.065313295 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.002463297 0.131633075 0.198615469 0.220100935 0.242499770
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00246330 and components:
1. -0.24134455
2. 0.38770556
3. 0.05511049
4. 0.01681823
5. 0.01410285
6. -0.00944780
7. 0.23644233
8. 0.16766127
9. -0.18012790
10. -0.30309849
11. 0.16543327
12. -0.08407714
13. -0.24355463
14. -0.15260736
15. -0.17866341
16. -0.08880469
17. -0.43925464
18. -0.36944211
19. -0.30531133
Lambda that maximizes along the TS mode: 0.00610723
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.01242936 step = 0.01242936
In cycle 2: lambdaN = -0.01247257 step = 0.00004322
In cycle 3: lambdaN = -0.01247257 step = 0.00000000
Lambda that minimizes along all other modes: -0.01247257
Calculated stepsize too large ( 0.7319 > 0.3000). Scaled with 0.4099.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0490552335 RMS(Int)= 0.0684163636
Iter 1: RMS(Cart)= 0.0022327725 RMS(Int)= 0.0026903617
Iter 2: RMS(Cart)= 0.0001941433 RMS(Int)= 0.0002487081
Iter 3: RMS(Cart)= 0.0000184170 RMS(Int)= 0.0000222243
Iter 4: RMS(Cart)= 0.0000017162 RMS(Int)= 0.0000022341
Iter 5: RMS(Cart)= 0.0000001702 RMS(Int)= 0.0000002038
Iter 6: RMS(Cart)= 0.0000000158 RMS(Int)= 0.0000000207
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001249704 0.0000050000 NO
RMS gradient 0.0162648911 0.0001000000 NO
MAX gradient 0.0454211353 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1229751437 0.0040000000 NO
........................................................
Max(Bonds) 0.0651 Max(Angles) 5.19
Max(Dihed) 7.05 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0475 0.001005 -0.0332 2.0143
2. B(O 2,C 0) 2.1237 -0.045421 0.0651 2.1888 0.39
3. B(H 3,C 0) 1.0782 -0.017578 0.0177 1.0960
4. B(H 4,C 0) 1.0765 -0.011311 0.0071 1.0836
5. B(H 5,C 0) 1.0645 -0.018886 0.0110 1.0755
6. B(H 6,O 2) 0.9565 -0.010337 0.0030 0.9595
7. A(Cl 1,C 0,H 3) 125.19 0.015478 3.18 128.37
8. A(Cl 1,C 0,H 4) 108.81 0.012255 2.09 110.89
9. A(O 2,C 0,H 4) 75.42 -0.005698 -2.69 72.73
10. A(O 2,C 0,H 3) 49.27 -0.017824 -4.54 44.73 0.30
11. A(Cl 1,C 0,H 5) 106.27 0.011323 1.96 108.23
12. A(O 2,C 0,H 5) 75.59 -0.014746 0.01 75.60
13. A(H 3,C 0,H 5) 105.51 -0.014907 -5.19 100.32
14. A(H 4,C 0,H 5) 107.33 -0.011546 -2.81 104.52
15. A(H 3,C 0,H 4) 102.66 -0.017757 -2.51 100.16
16. A(C 0,O 2,H 6) 84.78 -0.015435 -0.39 84.38
17. D(H 6,O 2,C 0,H 4) 110.21 -0.000992 -7.05 103.17 0.44
18. D(H 6,O 2,C 0,H 5) -2.41 0.003809 -7.05 -9.46 0.37
19. D(H 6,O 2,C 0,H 3) -128.26 -0.007188 -6.35 -134.61 0.31
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.153469 1.183060 -0.071364
Cl -5.166174 1.112864 -0.110608
O -0.991032 1.515873 -0.009640
H -2.502101 2.053509 0.067045
H -2.755033 0.532396 0.698089
H -2.780714 0.786342 -0.998950
H -0.978647 0.963316 -0.794002
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.959193 2.235660 -0.134858
1 Cl 17.0000 0 35.453 -9.762655 2.103009 -0.209020
2 O 8.0000 0 15.999 -1.872778 2.864585 -0.018218
3 H 1.0000 0 1.008 -4.728285 3.880569 0.126697
4 H 1.0000 0 1.008 -5.206258 1.006082 1.319197
5 H 1.0000 0 1.008 -5.254788 1.485971 -1.887741
6 H 1.0000 0 1.008 -1.849375 1.820404 -1.500447
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.014311561166 0.00000000 0.00000000
O 1 2 0 2.188769001246 173.23140480 0.00000000
H 1 2 3 1.095955316191 128.60903887 4.09163141
H 1 2 4 1.083592541077 111.11954330 122.67546097
H 1 2 5 1.075521729890 108.46024912 115.26050247
H 3 1 6 0.959528921887 84.38385887 350.59837835
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.806497198994 0.00000000 0.00000000
O 1 2 0 4.136173982771 173.23140480 0.00000000
H 1 2 3 2.071055402616 128.60903887 4.09163141
H 1 2 4 2.047693143395 111.11954330 122.67546097
H 1 2 5 2.032441520573 108.46024912 115.26050247
H 3 1 6 1.813246879943 84.38385887 350.59837835
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1559
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.651950443260 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.078e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32595
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4656
Time for grid setup = 0.244 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4107
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8831
Total number of batches ... 143
Average number of points per batch ... 61
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20095
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.230 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5059117040 0.000000000000 0.01137294 0.00055176 0.0243136 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50682359 -0.0009118821 0.002798 0.002798 0.033781 0.001815
*** Restarting incremental Fock matrix formation ***
2 -575.50929085 -0.0024672607 0.001387 0.005032 0.015216 0.000715
3 -575.50937839 -0.0000875460 0.001247 0.005254 0.005931 0.000432
4 -575.50935128 0.0000271171 0.001896 0.003099 0.003488 0.000266
5 -575.50939527 -0.0000439924 0.000128 0.000274 0.000604 0.000036
6 -575.50939542 -0.0000001538 0.000107 0.000149 0.000317 0.000017
7 -575.50939563 -0.0000002062 0.000013 0.000021 0.000045 0.000002
8 -575.50939563 0.0000000001 0.000011 0.000013 0.000025 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.512677065 Eh
New exchange energy = -8.512643498 Eh
Exchange energy change after final integration = 0.000033567 Eh
Total energy after final integration = -575.509362062 Eh
Final COS-X integration done in = 0.829 sec
Total Energy : -575.50936206 Eh -15660.40590 eV
Last Energy change ... -1.8853e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.509362062326
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.004966689 0.010285938 -0.007244588
2 Cl : -0.004845017 -0.000353304 -0.000261213
3 O : -0.034147914 -0.005419565 -0.009550732
4 H : 0.010675149 -0.024326611 0.000868702
5 H : 0.014313034 0.009946890 -0.010145430
6 H : 0.015561822 0.008009529 0.018369611
7 H : -0.006521410 0.001927216 0.007977142
Difference to translation invariance:
: 0.0000023530 0.0000700931 0.0000134916
Difference to rotation invariance:
: 0.0000639564 0.0005680301 -0.0002861734
Norm of the cartesian gradient ... 0.0579669041
RMS gradient ... 0.0126494155
MAX gradient ... 0.0341479138
-------
TIMINGS
-------
Total SCF gradient time ... 2.024 sec
One electron gradient .... 0.022 sec ( 1.1%)
RI-J Coulomb gradient .... 0.166 sec ( 8.2%)
COSX gradient .... 0.961 sec ( 47.5%)
XC gradient .... 0.701 sec ( 34.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.509362062 Eh
Current gradient norm .... 0.057966904 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.000375828 0.131796745 0.198126871 0.219977264 0.241463928
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00037583 and components:
1. -0.28703034
2. 0.37803631
3. 0.07652978
4. 0.02087741
5. 0.02659930
6. -0.00049507
7. 0.23372076
8. 0.14285388
9. -0.13800302
10. -0.31352800
11. 0.14173551
12. -0.05896793
13. -0.22822505
14. -0.12965671
15. -0.19972330
16. -0.05810853
17. -0.44187775
18. -0.37771586
19. -0.31885656
Lambda that maximizes along the TS mode: 0.00501791
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00972922 step = 0.00972922
In cycle 2: lambdaN = -0.00974957 step = 0.00002036
In cycle 3: lambdaN = -0.00974958 step = 0.00000000
Lambda that minimizes along all other modes: -0.00974958
Calculated stepsize too large ( 0.7971 > 0.3000). Scaled with 0.3764.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0487008273 RMS(Int)= 0.0684234403
Iter 1: RMS(Cart)= 0.0022678452 RMS(Int)= 0.0026246040
Iter 2: RMS(Cart)= 0.0001787476 RMS(Int)= 0.0002312784
Iter 3: RMS(Cart)= 0.0000173664 RMS(Int)= 0.0000195788
Iter 4: RMS(Cart)= 0.0000014619 RMS(Int)= 0.0000018578
Iter 5: RMS(Cart)= 0.0000001391 RMS(Int)= 0.0000001604
Iter 6: RMS(Cart)= 0.0000000123 RMS(Int)= 0.0000000156
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000531739 0.0000050000 NO
RMS gradient 0.0144521611 0.0001000000 NO
MAX gradient 0.0407501327 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1129097891 0.0040000000 NO
........................................................
Max(Bonds) 0.0597 Max(Angles) 5.36
Max(Dihed) 6.47 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0143 0.004861 -0.0489 1.9654 0.29
2. B(O 2,C 0) 2.1888 -0.040750 0.0597 2.2485 0.38
3. B(H 3,C 0) 1.0960 -0.012876 0.0198 1.1158
4. B(H 4,C 0) 1.0836 -0.007919 0.0063 1.0899
5. B(H 5,C 0) 1.0755 -0.013391 0.0105 1.0860
6. B(H 6,O 2) 0.9595 -0.007730 0.0033 0.9628
7. A(Cl 1,C 0,H 3) 128.61 0.013480 3.61 132.21
8. A(Cl 1,C 0,H 4) 111.12 0.012275 1.80 112.92
9. A(O 2,C 0,H 4) 73.02 -0.007391 -1.96 71.07
10. A(O 2,C 0,H 3) 44.64 -0.014424 -5.36 39.28 0.31
11. A(Cl 1,C 0,H 5) 108.46 0.011352 1.74 110.20
12. A(O 2,C 0,H 5) 74.81 -0.014950 0.31 75.12
13. A(H 3,C 0,H 5) 101.30 -0.015666 -4.93 96.37
14. A(H 4,C 0,H 5) 105.28 -0.011827 -2.50 102.78
15. A(H 3,C 0,H 4) 99.71 -0.017175 -3.33 96.39
16. A(C 0,O 2,H 6) 84.38 -0.012157 -0.09 84.29
17. D(H 6,O 2,C 0,H 4) 102.21 -0.001095 -6.47 95.74 0.44
18. D(H 6,O 2,C 0,H 5) -9.40 0.002631 -6.47 -15.87 0.38
19. D(H 6,O 2,C 0,H 3) -133.72 -0.005751 -6.47 -140.19 0.32
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.198742 1.179700 -0.079004
Cl -5.163186 1.118442 -0.082785
O -0.985097 1.569093 -0.015888
H -2.471732 2.016103 0.050630
H -2.751323 0.524941 0.668662
H -2.806170 0.799509 -1.017494
H -0.950921 0.939572 -0.743551
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.044746 2.229311 -0.149296
1 Cl 17.0000 0 35.453 -9.757008 2.113549 -0.156441
2 O 8.0000 0 15.999 -1.861563 2.965156 -0.030024
3 H 1.0000 0 1.008 -4.670896 3.809883 0.095677
4 H 1.0000 0 1.008 -5.199246 0.991994 1.263588
5 H 1.0000 0 1.008 -5.302892 1.510854 -1.922785
6 H 1.0000 0 1.008 -1.796980 1.775534 -1.405108
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.965402908606 0.00000000 0.00000000
O 1 2 0 2.248518288051 171.67476066 0.00000000
H 1 2 3 1.115759147989 132.44279948 358.54468879
H 1 2 4 1.089908021510 113.13544090 122.87047695
H 1 2 5 1.086011805701 110.40970217 115.50643138
H 3 1 6 0.962786660034 84.28956323 344.24460210
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.714073240077 0.00000000 0.00000000
O 1 2 0 4.249083771529 171.67476066 0.00000000
H 1 2 3 2.108479221117 132.44279948 358.54468879
H 1 2 4 2.059627671817 113.13544090 122.87047695
H 1 2 5 2.052264890980 110.40970217 115.50643138
H 3 1 6 1.819403112857 84.28956323 344.24460210
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1558
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.887189506552 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.106e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32601
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4657
Time for grid setup = 0.228 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4100
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8817
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1260
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20099
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.230 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5049756633 0.000000000000 0.00969300 0.00056977 0.0211614 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.50597125 -0.0009955890 0.002582 0.002582 0.028785 0.001859
*** Restarting incremental Fock matrix formation ***
2 -575.50867502 -0.0027037637 0.001571 0.004357 0.012039 0.000669
3 -575.50877225 -0.0000972366 0.001199 0.005970 0.005609 0.000406
4 -575.50874753 0.0000247214 0.001879 0.003646 0.003412 0.000249
5 -575.50878905 -0.0000415186 0.000122 0.000311 0.000563 0.000030
6 -575.50878916 -0.0000001062 0.000138 0.000181 0.000345 0.000015
7 -575.50878939 -0.0000002377 0.000027 0.000034 0.000150 0.000007
8 -575.50878940 -0.0000000017 0.000024 0.000016 0.000071 0.000003
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.511558321 Eh
New exchange energy = -8.511537346 Eh
Exchange energy change after final integration = 0.000020975 Eh
Total energy after final integration = -575.508768434 Eh
Final COS-X integration done in = 0.892 sec
Total Energy : -575.50876843 Eh -15660.38975 eV
Last Energy change ... -1.4139e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.508768434163
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.2 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000795403 0.010781364 -0.003166362
2 Cl : -0.005924041 0.000151173 -0.000158374
3 O : -0.031918002 -0.006180299 -0.007479056
4 H : 0.008104436 -0.022226773 0.000422381
5 H : 0.015991629 0.009682003 -0.009286106
6 H : 0.017553624 0.007073427 0.014374079
7 H : -0.004593402 0.000729035 0.005281565
Difference to translation invariance:
: 0.0000096470 0.0000099303 -0.0000118725
Difference to rotation invariance:
: -0.0001126194 0.0002502694 -0.0001968213
Norm of the cartesian gradient ... 0.0537105913
RMS gradient ... 0.0117206119
MAX gradient ... 0.0319180020
-------
TIMINGS
-------
Total SCF gradient time ... 2.420 sec
One electron gradient .... 0.027 sec ( 1.1%)
RI-J Coulomb gradient .... 0.187 sec ( 7.7%)
COSX gradient .... 1.195 sec ( 49.4%)
XC gradient .... 0.820 sec ( 33.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.508768434 Eh
Current gradient norm .... 0.053710591 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.000553914 0.132105563 0.197874886 0.219825209 0.240660681
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00055391 and components:
1. -0.33323378
2. 0.35627514
3. 0.11603781
4. 0.02223149
5. 0.02476887
6. -0.00275881
7. 0.24916420
8. 0.11849549
9. -0.08260264
10. -0.35744733
11. 0.11980325
12. -0.03470916
13. -0.21970769
14. -0.11688573
15. -0.23099981
16. -0.04404374
17. -0.42005395
18. -0.34665029
19. -0.32760280
Lambda that maximizes along the TS mode: 0.00466511
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00809652 step = 0.00809652
In cycle 2: lambdaN = -0.00810820 step = 0.00001167
In cycle 3: lambdaN = -0.00810820 step = 0.00000000
Lambda that minimizes along all other modes: -0.00810820
Calculated stepsize too large ( 0.8281 > 0.3000). Scaled with 0.3623.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0536944900 RMS(Int)= 0.0685146486
Iter 1: RMS(Cart)= 0.0025819901 RMS(Int)= 0.0028043239
Iter 2: RMS(Cart)= 0.0001988341 RMS(Int)= 0.0002402488
Iter 3: RMS(Cart)= 0.0000200667 RMS(Int)= 0.0000204342
Iter 4: RMS(Cart)= 0.0000016182 RMS(Int)= 0.0000019182
Iter 5: RMS(Cart)= 0.0000001514 RMS(Int)= 0.0000001560
Iter 6: RMS(Cart)= 0.0000000132 RMS(Int)= 0.0000000154
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0005936282 0.0000050000 NO
RMS gradient 0.0132277570 0.0001000000 NO
MAX gradient 0.0369460318 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1086862712 0.0040000000 NO
........................................................
Max(Bonds) 0.0575 Max(Angles) 6.16
Max(Dihed) 6.23 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9654 0.005919 -0.0559 1.9095 0.33
2. B(O 2,C 0) 2.2485 -0.036946 0.0575 2.3060 0.36
3. B(H 3,C 0) 1.1158 -0.011338 0.0256 1.1414
4. B(H 4,C 0) 1.0899 -0.005623 0.0053 1.0952
5. B(H 5,C 0) 1.0860 -0.008548 0.0074 1.0934
6. B(H 6,O 2) 0.9628 -0.004652 0.0014 0.9642
7. A(Cl 1,C 0,H 3) 132.44 0.011736 3.83 136.27
8. A(Cl 1,C 0,H 4) 113.14 0.012576 1.18 114.32
9. A(O 2,C 0,H 4) 71.38 -0.009603 -0.62 70.76
10. A(O 2,C 0,H 3) 39.24 -0.010817 -6.16 33.07 0.36
11. A(Cl 1,C 0,H 5) 110.41 0.011435 1.20 111.61
12. A(O 2,C 0,H 5) 74.28 -0.015430 0.80 75.08
13. A(H 3,C 0,H 5) 97.31 -0.016244 -4.40 92.92
14. A(H 4,C 0,H 5) 103.54 -0.011583 -2.18 101.36
15. A(H 3,C 0,H 4) 95.92 -0.017227 -3.80 92.12
16. A(C 0,O 2,H 6) 84.29 -0.008598 -0.01 84.28
17. D(H 6,O 2,C 0,H 4) 94.83 -0.000617 -6.23 88.60 0.42
18. D(H 6,O 2,C 0,H 5) -15.76 0.001281 -6.23 -21.98 0.35
19. D(H 6,O 2,C 0,H 3) -139.39 -0.004986 -6.23 -145.61 0.33
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.241988 1.173040 -0.086560
Cl -5.150831 1.131852 -0.056959
O -0.982303 1.629172 -0.026942
H -2.428148 1.964355 0.032851
H -2.760589 0.513318 0.643114
H -2.841166 0.803177 -1.034183
H -0.922145 0.932445 -0.690752
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.126469 2.216725 -0.163575
1 Cl 17.0000 0 35.453 -9.733660 2.138891 -0.107637
2 O 8.0000 0 15.999 -1.856284 3.078688 -0.050912
3 H 1.0000 0 1.008 -4.588535 3.712094 0.062079
4 H 1.0000 0 1.008 -5.216757 0.970030 1.215310
5 H 1.0000 0 1.008 -5.369026 1.517785 -1.954323
6 H 1.0000 0 1.008 -1.742601 1.762066 -1.305331
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.909516859483 0.00000000 0.00000000
O 1 2 0 2.306032585461 169.55251991 0.00000000
H 1 2 3 1.141391294645 136.56086979 356.60212880
H 1 2 4 1.095172718400 114.58782751 122.57520939
H 1 2 5 1.093364875648 111.87631305 115.82289763
H 3 1 6 0.964204600010 84.28450080 338.40935536
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.608463912528 0.00000000 0.00000000
O 1 2 0 4.357770042419 169.55251991 0.00000000
H 1 2 3 2.156916958520 136.56086979 356.60212880
H 1 2 4 2.069576507119 114.58782751 122.57520939
H 1 2 5 2.066160179423 111.87631305 115.82289763
H 3 1 6 1.822082631086 84.28450080 338.40935536
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1561
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.409000549375 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.121e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32603
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.229 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4097
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 585
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8812
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1259
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20092
Total number of batches ... 317
Average number of points per batch ... 63
Average number of grid points per atom ... 2870
UseSFitting ... on
Time for X-Grid setup = 0.233 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5039822428 0.000000000000 0.00901705 0.00060661 0.0202315 0.7000
1 -575.5051460845 -0.001163841723 0.00833594 0.00059064 0.0157960 0.7000
***Turning on DIIS***
2 -575.5060719695 -0.000925885023 0.02258811 0.00161374 0.0117660 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.50840952 -0.0023375477 0.001362 0.001362 0.004770 0.000278
*** Restarting incremental Fock matrix formation ***
4 -575.50844581 -0.0000362883 0.000898 0.004511 0.004127 0.000299
5 -575.50843559 0.0000102164 0.001316 0.001795 0.003607 0.000184
6 -575.50846038 -0.0000247880 0.000124 0.000282 0.000676 0.000038
7 -575.50846038 0.0000000010 0.000180 0.000187 0.000349 0.000018
8 -575.50846076 -0.0000003828 0.000024 0.000040 0.000125 0.000007
9 -575.50846076 -0.0000000019 0.000018 0.000023 0.000056 0.000003
10 -575.50846077 -0.0000000101 0.000003 0.000003 0.000009 0.000000
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.512182238 Eh
New exchange energy = -8.512178377 Eh
Exchange energy change after final integration = 0.000003861 Eh
Total energy after final integration = -575.508456910 Eh
Final COS-X integration done in = 0.810 sec
Total Energy : -575.50845691 Eh -15660.38127 eV
Last Energy change ... 8.4810e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.508456909743
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.004357303 0.011277885 -0.000496496
2 Cl : -0.003867692 0.000802792 -0.000153397
3 O : -0.028572547 -0.007736291 -0.006650357
4 H : 0.003223197 -0.021739722 -0.000014322
5 H : 0.017583064 0.010063880 -0.008853395
6 H : 0.018663427 0.007017421 0.012110058
7 H : -0.002680932 0.000348352 0.004030563
Difference to translation invariance:
: -0.0000087864 0.0000343174 -0.0000273458
Difference to rotation invariance:
: -0.0002365334 0.0000891779 -0.0003046015
Norm of the cartesian gradient ... 0.0512067059
RMS gradient ... 0.0111742193
MAX gradient ... 0.0285725466
-------
TIMINGS
-------
Total SCF gradient time ... 2.121 sec
One electron gradient .... 0.021 sec ( 1.0%)
RI-J Coulomb gradient .... 0.173 sec ( 8.2%)
COSX gradient .... 1.011 sec ( 47.7%)
XC gradient .... 0.743 sec ( 35.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.508456910 Eh
Current gradient norm .... 0.051206706 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.000465123 0.132048723 0.197770012 0.219709273 0.240007358
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00046512 and components:
1. 0.33045893
2. -0.34022321
3. -0.17887578
4. -0.02061035
5. -0.02327722
6. 0.00225110
7. -0.26108385
8. -0.08127659
9. 0.01142213
10. 0.40798648
11. -0.08806402
12. -0.00715966
13. 0.20351355
14. 0.09100369
15. 0.23219402
16. 0.03728229
17. 0.41165931
18. 0.32433858
19. 0.33653207
Lambda that maximizes along the TS mode: 0.00248348
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00727903 step = 0.00727903
In cycle 2: lambdaN = -0.00728816 step = 0.00000913
In cycle 3: lambdaN = -0.00728816 step = 0.00000000
Lambda that minimizes along all other modes: -0.00728816
Calculated stepsize too large ( 0.8247 > 0.3000). Scaled with 0.3638.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0602016776 RMS(Int)= 0.0684475295
Iter 1: RMS(Cart)= 0.0030813865 RMS(Int)= 0.0031227071
Iter 2: RMS(Cart)= 0.0002447022 RMS(Int)= 0.0002632611
Iter 3: RMS(Cart)= 0.0000232228 RMS(Int)= 0.0000225364
Iter 4: RMS(Cart)= 0.0000020088 RMS(Int)= 0.0000025238
Iter 5: RMS(Cart)= 0.0000002178 RMS(Int)= 0.0000001974
Iter 6: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000184
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0003115244 0.0000050000 NO
RMS gradient 0.0122678950 0.0001000000 NO
MAX gradient 0.0321467151 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1091343205 0.0040000000 NO
........................................................
Max(Bonds) 0.0578 Max(Angles) 6.25
Max(Dihed) 6.25 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9095 0.003846 -0.0519 1.8576 0.33
2. B(O 2,C 0) 2.3060 -0.032147 0.0578 2.3638 0.34
3. B(H 3,C 0) 1.1414 -0.012782 0.0372 1.1786
4. B(H 4,C 0) 1.0952 -0.004226 0.0041 1.0993
5. B(H 5,C 0) 1.0934 -0.006024 0.0057 1.0990
6. B(H 6,O 2) 0.9642 -0.003211 0.0009 0.9651
7. A(Cl 1,C 0,H 3) 136.56 0.010004 4.00 140.56 0.26
8. A(Cl 1,C 0,H 4) 114.59 0.013032 0.34 114.93
9. A(O 2,C 0,H 4) 70.80 -0.012258 0.97 71.77
10. A(O 2,C 0,H 3) 33.01 -0.006744 -6.25 26.76 0.41
11. A(Cl 1,C 0,H 5) 111.88 0.011327 0.50 112.37
12. A(O 2,C 0,H 5) 74.34 -0.016044 1.68 76.02
13. A(H 3,C 0,H 5) 93.66 -0.016504 -3.88 89.78
14. A(H 4,C 0,H 5) 102.27 -0.010904 -1.70 100.57
15. A(H 3,C 0,H 4) 91.98 -0.017242 -3.67 88.31
16. A(C 0,O 2,H 6) 84.28 -0.005063 -0.05 84.23
17. D(H 6,O 2,C 0,H 4) 87.76 0.000087 -6.25 81.51 0.41
18. D(H 6,O 2,C 0,H 5) -21.59 -0.000134 -6.25 -27.84 0.32
19. D(H 6,O 2,C 0,H 3) -145.17 -0.004233 -6.25 -151.42 0.34
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 20 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.281149 1.165527 -0.093347
Cl -5.137629 1.148453 -0.031971
O -0.977929 1.694692 -0.041997
H -2.370207 1.905747 0.012817
H -2.783399 0.494874 0.621448
H -2.886470 0.800050 -1.051735
H -0.890386 0.938017 -0.634646
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.200474 2.202527 -0.176400
1 Cl 17.0000 0 35.453 -9.708713 2.170261 -0.060416
2 O 8.0000 0 15.999 -1.848019 3.202504 -0.079362
3 H 1.0000 0 1.008 -4.479041 3.601340 0.024221
4 H 1.0000 0 1.008 -5.259863 0.935176 1.174366
5 H 1.0000 0 1.008 -5.454637 1.511876 -1.987490
6 H 1.0000 0 1.008 -1.682586 1.772596 -1.199308
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.857572784218 0.00000000 0.00000000
O 1 2 0 2.363783980466 167.19890645 0.00000000
H 1 2 3 1.178564023716 140.82934539 356.46121620
H 1 2 4 1.099301037121 115.17784457 122.18133511
H 1 2 5 1.099023184091 112.62286592 115.92285571
H 3 1 6 0.965118736879 84.23372777 332.70359113
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.510303835998 0.00000000 0.00000000
O 1 2 0 4.466904362830 167.19890645 0.00000000
H 1 2 3 2.227163236116 140.82934539 356.46121620
H 1 2 4 2.077377898894 115.17784457 122.18133511
H 1 2 5 2.076852832762 112.62286592 115.92285571
H 3 1 6 1.823810099416 84.23372777 332.70359113
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1561
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.916575330755 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.127e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32608
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.230 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4110
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8824
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1261
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20095
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.225 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5041250880 0.000000000000 0.00970285 0.00064860 0.0214988 0.7000
1 -575.5054626198 -0.001337531793 0.00905885 0.00062781 0.0165973 0.7000
***Turning on DIIS***
2 -575.5065253211 -0.001062701272 0.02378113 0.00170413 0.0122198 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.50921505 -0.0026897327 0.001607 0.001607 0.003159 0.000262
*** Restarting incremental Fock matrix formation ***
4 -575.50926119 -0.0000461364 0.000779 0.003751 0.003679 0.000290
5 -575.50926038 0.0000008100 0.001208 0.001132 0.002662 0.000151
6 -575.50927540 -0.0000150187 0.000165 0.000379 0.000672 0.000049
7 -575.50927578 -0.0000003801 0.000150 0.000186 0.000346 0.000017
8 -575.50927601 -0.0000002275 0.000045 0.000056 0.000154 0.000010
9 -575.50927602 -0.0000000114 0.000022 0.000029 0.000070 0.000004
10 -575.50927603 -0.0000000140 0.000005 0.000007 0.000023 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.513386741 Eh
New exchange energy = -8.513383316 Eh
Exchange energy change after final integration = 0.000003426 Eh
Total energy after final integration = -575.509272607 Eh
Final COS-X integration done in = 0.765 sec
Total Energy : -575.50927261 Eh -15660.40347 eV
Last Energy change ... -1.0350e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.509272607246
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.012122014 0.011415234 0.001835092
2 Cl : 0.001358771 0.001226219 -0.000394262
3 O : -0.022093243 -0.008668335 -0.005435378
4 H : -0.003375807 -0.021850271 -0.000796284
5 H : 0.018561451 0.010493568 -0.008484785
6 H : 0.018925223 0.007047851 0.010300303
7 H : -0.001265037 0.000318985 0.002947566
Difference to translation invariance:
: -0.0000106556 -0.0000167495 -0.0000277487
Difference to rotation invariance:
: -0.0002296324 -0.0001162112 -0.0000393762
Norm of the cartesian gradient ... 0.0491664482
RMS gradient ... 0.0107289986
MAX gradient ... 0.0220932431
-------
TIMINGS
-------
Total SCF gradient time ... 2.042 sec
One electron gradient .... 0.022 sec ( 1.1%)
RI-J Coulomb gradient .... 0.161 sec ( 7.9%)
COSX gradient .... 0.940 sec ( 46.0%)
XC gradient .... 0.754 sec ( 36.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.509272607 Eh
Current gradient norm .... 0.049166448 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.000314130 0.131641634 0.197727494 0.219651091 0.239291101
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.00031413 and components:
1. 0.26557839
2. -0.32727752
3. -0.27390665
4. -0.01829573
5. -0.02096545
6. 0.00215200
7. -0.26174628
8. -0.03175662
9. -0.05948798
10. 0.42909091
11. -0.04585299
12. -0.05327963
13. 0.17174125
14. 0.05234784
15. 0.19811355
16. 0.02753818
17. 0.42035312
18. 0.32856627
19. 0.35712730
Lambda that maximizes along the TS mode: 0.00196980
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00697405 step = 0.00697405
In cycle 2: lambdaN = -0.00698337 step = 0.00000932
In cycle 3: lambdaN = -0.00698337 step = 0.00000000
Lambda that minimizes along all other modes: -0.00698337
Calculated stepsize too large ( 0.9123 > 0.3000). Scaled with 0.3289.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0525385464 RMS(Int)= 0.0683473882
Iter 1: RMS(Cart)= 0.0030782561 RMS(Int)= 0.0032058241
Iter 2: RMS(Cart)= 0.0002441119 RMS(Int)= 0.0002342225
Iter 3: RMS(Cart)= 0.0000243748 RMS(Int)= 0.0000232122
Iter 4: RMS(Cart)= 0.0000017894 RMS(Int)= 0.0000021476
Iter 5: RMS(Cart)= 0.0000002156 RMS(Int)= 0.0000001928
Iter 6: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000184
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008156975 0.0000050000 NO
RMS gradient 0.0113403035 0.0001000000 NO
MAX gradient 0.0246752626 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.0986562850 0.0040000000 NO
........................................................
Max(Bonds) 0.0522 Max(Angles) 5.65
Max(Dihed) 5.65 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.8576 -0.001384 0.0522 1.9098 0.27
2. B(O 2,C 0) 2.3638 -0.024675 -0.0522 2.3116 0.33
3. B(H 3,C 0) 1.1786 -0.016404 -0.0456 1.1329 0.27
4. B(H 4,C 0) 1.0993 -0.003509 -0.0035 1.0958
5. B(H 5,C 0) 1.0990 -0.004532 -0.0034 1.0956
6. B(H 6,O 2) 0.9651 -0.002189 0.0012 0.9663
7. A(Cl 1,C 0,H 3) 140.83 0.008737 -5.65 135.18 0.26
8. A(Cl 1,C 0,H 4) 115.18 0.013105 -1.81 113.37
9. A(O 2,C 0,H 4) 71.41 -0.014790 -0.01 71.40
10. A(O 2,C 0,H 3) 26.40 -0.002766 5.65 32.06 0.43
11. A(Cl 1,C 0,H 5) 112.62 0.010761 -2.05 110.58
12. A(O 2,C 0,H 5) 75.14 -0.016447 0.34 75.48
13. A(H 3,C 0,H 5) 90.56 -0.016341 3.67 94.24
14. A(H 4,C 0,H 5) 101.63 -0.009719 1.08 102.70
15. A(H 3,C 0,H 4) 88.55 -0.016931 4.87 93.42
16. A(C 0,O 2,H 6) 84.23 -0.002402 1.06 85.29
17. D(H 6,O 2,C 0,H 4) 80.72 0.000738 5.65 86.37 0.42
18. D(H 6,O 2,C 0,H 5) -27.30 -0.001315 5.65 -21.64 0.33
19. D(H 6,O 2,C 0,H 3) -151.18 -0.002983 5.65 -145.52 0.36
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 21 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.239810 1.168690 -0.086586
Cl -5.149128 1.150040 -0.048963
O -0.978829 1.645921 -0.026526
H -2.432695 1.955729 0.025961
H -2.773583 0.495637 0.641718
H -2.859041 0.788456 -1.040970
H -0.894083 0.942886 -0.684064
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.122354 2.208505 -0.163624
1 Cl 17.0000 0 35.453 -9.730441 2.173260 -0.092527
2 O 8.0000 0 15.999 -1.849719 3.110341 -0.050127
3 H 1.0000 0 1.008 -4.597128 3.695793 0.049059
4 H 1.0000 0 1.008 -5.241313 0.936618 1.212671
5 H 1.0000 0 1.008 -5.402805 1.489966 -1.967148
6 H 1.0000 0 1.008 -1.689573 1.781796 -1.292693
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.909779441523 0.00000000 0.00000000
O 1 2 0 2.311577322994 168.34432778 0.00000000
H 1 2 3 1.132930410656 135.81295039 356.41801171
H 1 2 4 1.095807514920 113.97070641 123.21508991
H 1 2 5 1.095633000319 111.17517171 115.34038239
H 3 1 6 0.966331402570 85.29066512 338.01826223
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.608960120672 0.00000000 0.00000000
O 1 2 0 4.368248077842 168.34432778 0.00000000
H 1 2 3 2.140928204931 135.81295039 356.41801171
H 1 2 4 2.070776098692 113.97070641 123.21508991
H 1 2 5 2.070446313889 111.17517171 115.34038239
H 3 1 6 1.826101705465 85.29066512 338.01826223
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1560
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.314959239622 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.127e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32603
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.256 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4102
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8818
Total number of batches ... 140
Average number of points per batch ... 62
Average number of grid points per atom ... 1260
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20096
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.226 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5056341625 0.000000000000 0.00952624 0.00062654 0.0192914 0.7000
1 -575.5068812834 -0.001247120873 0.00904092 0.00060020 0.0149769 0.7000
***Turning on DIIS***
2 -575.5078536964 -0.000972413018 0.02411569 0.00161093 0.0109616 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.51029561 -0.0024419117 0.001548 0.001548 0.003731 0.000278
*** Restarting incremental Fock matrix formation ***
4 -575.51033411 -0.0000385019 0.001163 0.005835 0.006403 0.000401
5 -575.51028942 0.0000446948 0.002300 0.003133 0.004433 0.000262
6 -575.51035694 -0.0000675254 0.000080 0.000158 0.000207 0.000016
7 -575.51035703 -0.0000000903 0.000045 0.000039 0.000088 0.000006
8 -575.51035706 -0.0000000339 0.000015 0.000022 0.000061 0.000003
9 -575.51035707 -0.0000000035 0.000010 0.000008 0.000031 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.512464755 Eh
New exchange energy = -8.512461968 Eh
Exchange energy change after final integration = 0.000002787 Eh
Total energy after final integration = -575.510354283 Eh
Final COS-X integration done in = 0.735 sec
Total Energy : -575.51035428 Eh -15660.43290 eV
Last Energy change ... -2.2341e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.510354283203
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002034216 0.015579961 0.001480115
2 Cl : -0.003201068 0.000794107 -0.000238989
3 O : -0.027994219 -0.006066610 -0.005317409
4 H : 0.000877224 -0.023958403 -0.000714463
5 H : 0.016811008 0.008591175 -0.008314710
6 H : 0.017699815 0.005886997 0.010115294
7 H : -0.002160642 -0.000790687 0.002982226
Difference to translation invariance:
: -0.0000020982 0.0000365415 -0.0000079372
Difference to rotation invariance:
: -0.0001983144 0.0001621894 -0.0002400509
Norm of the cartesian gradient ... 0.0507349759
RMS gradient ... 0.0110712794
MAX gradient ... 0.0279942193
-------
TIMINGS
-------
Total SCF gradient time ... 2.225 sec
One electron gradient .... 0.017 sec ( 0.8%)
RI-J Coulomb gradient .... 0.160 sec ( 7.2%)
COSX gradient .... 1.132 sec ( 50.9%)
XC gradient .... 0.752 sec ( 33.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.510354283 Eh
Current gradient norm .... 0.050734976 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.001321339 0.129289116 0.197795645 0.218772224 0.238769509
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.00132134 and components:
1. 0.26544901
2. -0.30271954
3. -0.29531732
4. -0.01927834
5. -0.01997072
6. 0.00368391
7. -0.29926747
8. -0.05812261
9. 0.00184185
10. 0.41387413
11. -0.07325601
12. 0.00712792
13. 0.22657858
14. 0.07522742
15. 0.26132961
16. 0.07357022
17. 0.36360724
18. 0.31218437
19. 0.34623341
Lambda that maximizes along the TS mode: 0.00390340
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00694752 step = 0.00694752
In cycle 2: lambdaN = -0.00695595 step = 0.00000843
In cycle 3: lambdaN = -0.00695595 step = 0.00000000
Lambda that minimizes along all other modes: -0.00695595
Calculated stepsize too large ( 0.9455 > 0.3000). Scaled with 0.3173.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0533134277 RMS(Int)= 0.0678949219
Iter 1: RMS(Cart)= 0.0033113861 RMS(Int)= 0.0031326933
Iter 2: RMS(Cart)= 0.0002486071 RMS(Int)= 0.0002693342
Iter 3: RMS(Cart)= 0.0000253182 RMS(Int)= 0.0000217986
Iter 4: RMS(Cart)= 0.0000023746 RMS(Int)= 0.0000026815
Iter 5: RMS(Cart)= 0.0000002211 RMS(Int)= 0.0000001964
Iter 6: RMS(Cart)= 0.0000000238 RMS(Int)= 0.0000000227
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010816760 0.0000050000 NO
RMS gradient 0.0118541594 0.0001000000 NO
MAX gradient 0.0309675187 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.0951873381 0.0040000000 NO
........................................................
Max(Bonds) 0.0504 Max(Angles) 5.45
Max(Dihed) 5.45 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9098 0.003188 -0.0488 1.8610 0.27
2. B(O 2,C 0) 2.3116 -0.030968 0.0504 2.3619 0.30
3. B(H 3,C 0) 1.1329 -0.016096 0.0504 1.1833 0.30
4. B(H 4,C 0) 1.0958 -0.003647 0.0041 1.0999
5. B(H 5,C 0) 1.0956 -0.004698 0.0048 1.1005
6. B(H 6,O 2) 0.9663 -0.001654 -0.0002 0.9662
7. A(Cl 1,C 0,H 3) 135.81 0.009696 5.45 141.27 0.30
8. A(Cl 1,C 0,H 4) 113.97 0.012643 0.25 114.22
9. A(O 2,C 0,H 4) 72.14 -0.010954 0.97 73.11
10. A(O 2,C 0,H 3) 32.56 -0.007993 -5.45 27.11 0.41
11. A(Cl 1,C 0,H 5) 111.18 0.010519 0.63 111.81
12. A(O 2,C 0,H 5) 75.78 -0.014310 1.12 76.90
13. A(H 3,C 0,H 5) 94.59 -0.015722 -5.04 89.56
14. A(H 4,C 0,H 5) 102.59 -0.010277 -1.61 100.98
15. A(H 3,C 0,H 4) 93.30 -0.016272 -5.21 88.09 0.26
16. A(C 0,O 2,H 6) 85.29 -0.004268 -1.11 84.19
17. D(H 6,O 2,C 0,H 4) 86.55 -0.001026 -5.45 81.10 0.36
18. D(H 6,O 2,C 0,H 5) -21.98 0.000251 -5.45 -27.44 0.31
19. D(H 6,O 2,C 0,H 3) -145.37 -0.003677 -5.45 -150.82 0.35
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 22 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.278500 1.168867 -0.092257
Cl -5.138399 1.144967 -0.031980
O -0.977093 1.697690 -0.040573
H -2.358475 1.905984 0.009793
H -2.791833 0.490860 0.624210
H -2.892579 0.798166 -1.053847
H -0.890290 0.940826 -0.634776
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.195468 2.208838 -0.174340
1 Cl 17.0000 0 35.453 -9.710167 2.163674 -0.060433
2 O 8.0000 0 15.999 -1.846438 3.208168 -0.076672
3 H 1.0000 0 1.008 -4.456873 3.601788 0.018506
4 H 1.0000 0 1.008 -5.275799 0.927592 1.179586
5 H 1.0000 0 1.008 -5.466183 1.508315 -1.991482
6 H 1.0000 0 1.008 -1.682405 1.777904 -1.199552
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.861028540229 0.00000000 0.00000000
O 1 2 0 2.361948292900 167.40690392 0.00000000
H 1 2 3 1.183301384180 141.46623317 356.11317492
H 1 2 4 1.099937505330 114.40402766 122.76075663
H 1 2 5 1.100458990265 111.99056422 115.31640753
H 3 1 5 0.966154152680 84.18542750 80.68946487
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.516834268445 0.00000000 0.00000000
O 1 2 0 4.463435416064 167.40690392 0.00000000
H 1 2 3 2.236115549990 141.46623317 356.11317492
H 1 2 4 2.078580649503 114.40402766 122.76075663
H 1 2 5 2.079566113213 111.99056422 115.31640753
H 3 1 5 1.825766751716 84.18542750 80.68946487
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 507
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1561
la=0 lb=0: 163 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.844960632079 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.135e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32609
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.283 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4108
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8824
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1261
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20099
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.262 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5050330758 0.000000000000 0.01103080 0.00066234 0.0200331 0.7000
1 -575.5063656497 -0.001332573882 0.01043801 0.00063080 0.0157218 0.7000
***Turning on DIIS***
2 -575.5074184809 -0.001052831170 0.02755992 0.00168793 0.0116323 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.51008030 -0.0026618151 0.001715 0.001715 0.003500 0.000246
*** Restarting incremental Fock matrix formation ***
4 -575.51012379 -0.0000434906 0.000759 0.003649 0.003782 0.000299
5 -575.51011608 0.0000077085 0.001459 0.001145 0.002444 0.000153
6 -575.51013857 -0.0000224911 0.000107 0.000188 0.000325 0.000028
7 -575.51013875 -0.0000001838 0.000057 0.000067 0.000186 0.000009
8 -575.51013882 -0.0000000704 0.000009 0.000015 0.000039 0.000002
9 -575.51013882 0.0000000006 0.000006 0.000006 0.000015 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.513014275 Eh
New exchange energy = -8.513009555 Eh
Exchange energy change after final integration = 0.000004720 Eh
Total energy after final integration = -575.510134103 Eh
Final COS-X integration done in = 0.971 sec
Total Energy : -575.51013410 Eh -15660.42691 eV
Last Energy change ... -4.7771e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.510134103497
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.2 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.010882345 0.012376368 0.002361424
2 Cl : 0.001362148 0.000915554 -0.000370841
3 O : -0.021823184 -0.007979381 -0.004632228
4 H : -0.004142327 -0.021148307 -0.001050468
5 H : 0.018050132 0.009631125 -0.007714785
6 H : 0.018537269 0.006752165 0.009129668
7 H : -0.001107716 -0.000564485 0.002257801
Difference to translation invariance:
: -0.0000060240 -0.0000169606 -0.0000194300
Difference to rotation invariance:
: -0.0002009711 -0.0000891344 -0.0000610143
Norm of the cartesian gradient ... 0.0475836115
RMS gradient ... 0.0103835953
MAX gradient ... 0.0218231840
-------
TIMINGS
-------
Total SCF gradient time ... 2.504 sec
One electron gradient .... 0.035 sec ( 1.4%)
RI-J Coulomb gradient .... 0.207 sec ( 8.3%)
COSX gradient .... 1.207 sec ( 48.2%)
XC gradient .... 0.823 sec ( 32.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.510134103 Eh
Current gradient norm .... 0.047583612 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.003239572 0.129402441 0.197804938 0.218791110 0.238771268
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00323957 and components:
1. 0.24770540
2. -0.28853483
3. -0.32549697
4. -0.01929770
5. -0.02265165
6. 0.00561461
7. -0.33530460
8. -0.02570138
9. -0.03388642
10. 0.44979127
11. -0.04669632
12. -0.01906366
13. 0.21340128
14. 0.06010523
15. 0.23943421
16. 0.08137337
17. 0.35739359
18. 0.29509875
19. 0.31861205
Lambda that maximizes along the TS mode: 0.00011230
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00679056 step = 0.00679056
In cycle 2: lambdaN = -0.00679956 step = 0.00000900
In cycle 3: lambdaN = -0.00679956 step = 0.00000000
Lambda that minimizes along all other modes: -0.00679956
The final length of the internal step .... 0.2550
Converting the step to cartesian space:
Initial RMS(Int)= 0.0584970205
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0710621028 RMS(Int)= 0.0565189885
Iter 1: RMS(Cart)= 0.0024010373 RMS(Int)= 0.0021811749
Iter 2: RMS(Cart)= 0.0001481087 RMS(Int)= 0.0001636961
Iter 3: RMS(Cart)= 0.0000103318 RMS(Int)= 0.0000110295
Iter 4: RMS(Cart)= 0.0000008848 RMS(Int)= 0.0000007846
Iter 5: RMS(Cart)= 0.0000000487 RMS(Int)= 0.0000000687
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0002201797 0.0000050000 NO
RMS gradient 0.0110316336 0.0001000000 NO
MAX gradient 0.0243017015 0.0003000000 NO
RMS step 0.0584970205 0.0020000000 NO
MAX step 0.1069867334 0.0040000000 NO
........................................................
Max(Bonds) 0.0566 Max(Angles) 4.64
Max(Dihed) 5.83 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.8610 -0.001386 0.0055 1.8665
2. B(O 2,C 0) 2.3619 -0.024302 0.0566 2.4186 0.29
3. B(H 3,C 0) 1.1833 -0.016486 0.0526 1.2359 0.33
4. B(H 4,C 0) 1.0999 -0.002971 0.0012 1.1011
5. B(H 5,C 0) 1.1005 -0.003753 0.0031 1.1036
6. B(H 6,O 2) 0.9662 -0.001059 0.0006 0.9668
7. A(Cl 1,C 0,H 3) 141.47 0.009029 0.78 142.25 0.34
8. A(Cl 1,C 0,H 4) 114.40 0.012139 -3.08 111.32
9. A(O 2,C 0,H 4) 72.10 -0.014744 4.15 76.25
10. A(O 2,C 0,H 3) 25.98 -0.001677 -3.69 22.29 0.45
11. A(Cl 1,C 0,H 5) 111.99 0.010065 -2.74 109.25
12. A(O 2,C 0,H 5) 75.69 -0.016346 4.64 80.33
13. A(H 3,C 0,H 5) 90.72 -0.015823 -1.82 88.89
14. A(H 4,C 0,H 5) 101.91 -0.009176 -0.70 101.21
15. A(H 3,C 0,H 4) 89.07 -0.016025 -0.24 88.83
16. A(C 0,O 2,H 6) 84.19 -0.002308 0.61 84.80
17. D(H 6,O 2,C 0,H 4) 80.69 0.000598 -5.83 74.86 0.36
18. D(H 6,O 2,C 0,H 5) -27.14 -0.001543 -4.52 -31.66 0.30
19. D(H 6,O 2,C 0,H 3) -150.71 -0.002629 -3.78 -154.49 0.32
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 23 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.294206 1.158600 -0.096432
Cl -5.158436 1.167749 -0.004377
O -0.952705 1.762678 -0.052684
H -2.292592 1.878135 -0.015643
H -2.841847 0.443820 0.608543
H -2.959773 0.771182 -1.074151
H -0.827611 0.965196 -0.584687
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.225147 2.189437 -0.182230
1 Cl 17.0000 0 35.453 -9.748031 2.206725 -0.008271
2 O 8.0000 0 15.999 -1.800352 3.330978 -0.099558
3 H 1.0000 0 1.008 -4.332371 3.549160 -0.029561
4 H 1.0000 0 1.008 -5.370312 0.838699 1.149980
5 H 1.0000 0 1.008 -5.593161 1.457323 -2.029851
6 H 1.0000 0 1.008 -1.563958 1.823956 -1.104898
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.866523940577 0.00000000 0.00000000
O 1 2 0 2.418563233630 164.75949983 0.00000000
H 1 2 3 1.235915541965 143.45115933 355.68141543
H 1 2 4 1.101149163615 112.45195185 124.27394231
H 1 2 5 1.103572771513 110.37041474 113.66550905
H 3 1 2 0.966774615756 84.79537407 198.71893887
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.527219070098 0.00000000 0.00000000
O 1 2 0 4.570422149132 164.75949983 0.00000000
H 1 2 3 2.335541898971 143.45115933 355.68141543
H 1 2 4 2.080870351830 112.45195185 124.27394231
H 1 2 5 2.085450307011 110.37041474 113.66550905
H 3 1 2 1.826939257006 84.79537407 198.71893887
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 506
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1554
la=0 lb=0: 162 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.988599469411 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.174e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32607
Total number of batches ... 512
Average number of points per batch ... 63
Average number of grid points per atom ... 4658
Time for grid setup = 0.266 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4112
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8845
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1264
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20111
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2873
UseSFitting ... on
Time for X-Grid setup = 0.285 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5125200375 0.000000000000 0.00838609 0.00056436 0.0188498 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.51348461 -0.0009645768 0.003036 0.003036 0.025282 0.001799
*** Restarting incremental Fock matrix formation ***
2 -575.51606297 -0.0025783520 0.001873 0.004476 0.006604 0.000525
3 -575.51612996 -0.0000669918 0.001613 0.003541 0.005241 0.000371
4 -575.51614933 -0.0000193742 0.000985 0.002074 0.003511 0.000225
5 -575.51616566 -0.0000163228 0.000219 0.000388 0.001196 0.000053
6 -575.51616549 0.0000001699 0.000256 0.000261 0.000608 0.000032
7 -575.51616657 -0.0000010831 0.000022 0.000036 0.000126 0.000005
8 -575.51616657 -0.0000000055 0.000019 0.000020 0.000060 0.000003
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.510928656 Eh
New exchange energy = -8.510929920 Eh
Exchange energy change after final integration = -0.000001264 Eh
Total energy after final integration = -575.516167843 Eh
Final COS-X integration done in = 0.892 sec
Total Energy : -575.51616784 Eh -15660.59110 eV
Last Energy change ... -4.8757e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.516167842617
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.2 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.012828391 0.008312996 0.003927844
2 Cl : -0.000597689 0.000960585 -0.000272207
3 O : -0.011247549 -0.007506484 -0.003271069
4 H : -0.007156086 -0.015009264 -0.002049850
5 H : 0.015802864 0.007772469 -0.007160684
6 H : 0.016092575 0.005610857 0.006964004
7 H : -0.000110414 -0.000232297 0.001842101
Difference to translation invariance:
: -0.0000446898 -0.0000911397 -0.0000198614
Difference to rotation invariance:
: -0.0001428110 -0.0002917834 0.0004316859
Norm of the cartesian gradient ... 0.0377958496
RMS gradient ... 0.0082477306
MAX gradient ... 0.0160925752
-------
TIMINGS
-------
Total SCF gradient time ... 2.388 sec
One electron gradient .... 0.026 sec ( 1.1%)
RI-J Coulomb gradient .... 0.185 sec ( 7.8%)
COSX gradient .... 1.185 sec ( 49.6%)
XC gradient .... 0.802 sec ( 33.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.516167843 Eh
Current gradient norm .... 0.037795850 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
0.006662049 0.093535053 0.197721483 0.215463926 0.235232155
Hessian has 0 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue 0.00666205 and components:
1. 0.14055955
2. -0.33846961
3. -0.42662520
4. -0.03094243
5. -0.03638229
6. -0.00128404
7. -0.25035268
8. 0.06788887
9. -0.20613340
10. 0.46500094
11. 0.03265280
12. -0.16430625
13. 0.00881134
14. -0.02907166
15. 0.03614183
16. 0.01100947
17. 0.40422261
18. 0.28894678
19. 0.27944257
Lambda that maximizes along the TS mode: 0.01984071
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00587227 step = 0.00587227
In cycle 2: lambdaN = -0.00588695 step = 0.00001469
In cycle 3: lambdaN = -0.00588695 step = 0.00000000
Lambda that minimizes along all other modes: -0.00588695
Calculated stepsize too large ( 0.8718 > 0.3000). Scaled with 0.3441.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0698426614 RMS(Int)= 0.0677280200
Iter 1: RMS(Cart)= 0.0037456976 RMS(Int)= 0.0037565577
Iter 2: RMS(Cart)= 0.0003113223 RMS(Int)= 0.0002909714
Iter 3: RMS(Cart)= 0.0000321560 RMS(Int)= 0.0000290247
Iter 4: RMS(Cart)= 0.0000030282 RMS(Int)= 0.0000038412
Iter 5: RMS(Cart)= 0.0000004767 RMS(Int)= 0.0000004502
Iter 6: RMS(Cart)= 0.0000000671 RMS(Int)= 0.0000000588
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0060337391 0.0000050000 NO
RMS gradient 0.0087732763 0.0001000000 NO
MAX gradient 0.0153203565 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1032310738 0.0040000000 NO
........................................................
Max(Bonds) 0.0546 Max(Angles) 5.91
Max(Dihed) 5.91 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.8665 0.000582 0.0459 1.9124
2. B(O 2,C 0) 2.4186 -0.012936 -0.0546 2.3639 0.34
3. B(H 3,C 0) 1.2359 -0.014660 -0.0546 1.1813 0.43
4. B(H 4,C 0) 1.1011 -0.003136 -0.0071 1.0941
5. B(H 5,C 0) 1.1036 -0.003272 -0.0079 1.0957
6. B(H 6,O 2) 0.9668 -0.000848 0.0002 0.9670
7. A(Cl 1,C 0,H 3) 143.45 0.006780 -5.91 137.54 0.25
8. A(Cl 1,C 0,H 4) 112.45 0.010099 0.37 112.82
9. A(O 2,C 0,H 4) 75.69 -0.015059 -3.46 72.23
10. A(O 2,C 0,H 3) 21.38 0.003486 5.91 27.29 0.47
11. A(Cl 1,C 0,H 5) 110.37 0.008009 -0.45 109.92
12. A(O 2,C 0,H 5) 79.07 -0.015320 -2.27 76.79
13. A(H 3,C 0,H 5) 90.96 -0.012913 0.93 91.88
14. A(H 4,C 0,H 5) 102.41 -0.007445 -0.49 101.91
15. A(H 3,C 0,H 4) 90.18 -0.012121 2.25 92.43
16. A(C 0,O 2,H 6) 84.80 -0.000365 0.96 85.76
17. D(H 6,O 2,C 0,H 4) 74.45 -0.000585 5.91 80.36 0.40
18. D(H 6,O 2,C 0,H 5) -31.52 -0.001672 5.91 -25.61 0.29
19. D(H 6,O 2,C 0,H 3) -154.21 -0.000695 5.91 -148.30 0.28
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 24 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.264634 1.161655 -0.088469
Cl -5.176042 1.159629 -0.026584
O -0.962185 1.694581 -0.034524
H -2.374677 1.933194 0.001785
H -2.797652 0.469106 0.618136
H -2.903069 0.780068 -1.049780
H -0.848912 0.949127 -0.639993
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.169264 2.195210 -0.167182
1 Cl 17.0000 0 35.453 -9.781302 2.191380 -0.050237
2 O 8.0000 0 15.999 -1.818266 3.202294 -0.065241
3 H 1.0000 0 1.008 -4.487489 3.653207 0.003372
4 H 1.0000 0 1.008 -5.286796 0.886482 1.168107
5 H 1.0000 0 1.008 -5.486005 1.474116 -1.983797
6 H 1.0000 0 1.008 -1.604211 1.793590 -1.209412
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.912410696182 0.00000000 0.00000000
O 1 2 0 2.363935702772 166.65044292 0.00000000
H 1 2 3 1.181288011636 138.69472346 355.17031291
H 1 2 4 1.094068813788 113.89340451 125.07367898
H 1 2 5 1.095653491133 110.96817810 114.22327625
H 3 1 5 0.967018863982 85.75704715 80.66760718
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.613932471367 0.00000000 0.00000000
O 1 2 0 4.467191076437 166.65044292 0.00000000
H 1 2 3 2.232310827276 138.69472346 355.17031291
H 1 2 4 2.067490429724 113.89340451 125.07367898
H 1 2 5 2.070485035916 110.96817810 114.22327625
H 3 1 5 1.827400819261 85.75704715 80.66760718
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 506
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1553
la=0 lb=0: 162 shell pairs
la=1 lb=0: 191 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.570335761342 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.161e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32615
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4659
Time for grid setup = 0.266 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4109
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8833
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1262
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20103
Total number of batches ... 319
Average number of points per batch ... 63
Average number of grid points per atom ... 2872
UseSFitting ... on
Time for X-Grid setup = 0.246 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5070403609 0.000000000000 0.01091509 0.00068169 0.0215404 0.7000
1 -575.5085311516 -0.001490790734 0.01040880 0.00065252 0.0164200 0.7000
***Turning on DIIS***
2 -575.5096967052 -0.001165553647 0.02772303 0.00175328 0.0119437 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.51263740 -0.0029406995 0.001730 0.001730 0.003779 0.000281
*** Restarting incremental Fock matrix formation ***
4 -575.51268484 -0.0000474311 0.001215 0.006090 0.005858 0.000411
5 -575.51264991 0.0000349275 0.002418 0.002727 0.004004 0.000235
6 -575.51270984 -0.0000599339 0.000087 0.000130 0.000161 0.000013
7 -575.51270992 -0.0000000823 0.000044 0.000034 0.000069 0.000005
8 -575.51270995 -0.0000000277 0.000013 0.000021 0.000050 0.000003
9 -575.51270995 -0.0000000023 0.000011 0.000010 0.000028 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.509789643 Eh
New exchange energy = -8.509796693 Eh
Exchange energy change after final integration = -0.000007049 Eh
Total energy after final integration = -575.512717006 Eh
Final COS-X integration done in = 0.938 sec
Total Energy : -575.51271701 Eh -15660.49719 eV
Last Energy change ... -1.8753e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.512717005576
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.007004062 0.004748929 0.002806778
2 Cl : -0.007159135 0.001597129 -0.000076491
3 O : -0.019991573 -0.007229291 -0.004440624
4 H : 0.001073081 -0.014074964 -0.001400285
5 H : 0.016346873 0.009360513 -0.010966923
6 H : 0.017248771 0.006474454 0.011559345
7 H : -0.000508803 -0.000851576 0.002502948
Difference to translation invariance:
: 0.0000051517 0.0000251945 -0.0000152505
Difference to rotation invariance:
: -0.0002047577 -0.0000097405 -0.0000961012
Norm of the cartesian gradient ... 0.0419711517
RMS gradient ... 0.0091588562
MAX gradient ... 0.0199915732
-------
TIMINGS
-------
Total SCF gradient time ... 2.370 sec
One electron gradient .... 0.025 sec ( 1.0%)
RI-J Coulomb gradient .... 0.187 sec ( 7.9%)
COSX gradient .... 1.108 sec ( 46.8%)
XC gradient .... 0.840 sec ( 35.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.512717006 Eh
Current gradient norm .... 0.041971152 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.004055678 0.091309472 0.197723206 0.214401764 0.235082931
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00405568 and components:
1. 0.21633394
2. -0.29725418
3. -0.40989290
4. -0.01761049
5. -0.01859519
6. 0.00195123
7. -0.27751188
8. 0.05576022
9. -0.14845822
10. 0.43576334
11. 0.01637789
12. -0.10807952
13. 0.08574548
14. -0.01184277
15. 0.11957005
16. 0.06711129
17. 0.37730540
18. 0.30800324
19. 0.35867513
Lambda that maximizes along the TS mode: 0.00782977
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00756076 step = 0.00756076
In cycle 2: lambdaN = -0.00759055 step = 0.00002979
In cycle 3: lambdaN = -0.00759055 step = 0.00000000
Lambda that minimizes along all other modes: -0.00759055
Calculated stepsize too large ( 0.8005 > 0.3000). Scaled with 0.3748.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0560327561 RMS(Int)= 0.0682118306
Iter 1: RMS(Cart)= 0.0037903506 RMS(Int)= 0.0037535682
Iter 2: RMS(Cart)= 0.0002931608 RMS(Int)= 0.0002909681
Iter 3: RMS(Cart)= 0.0000308015 RMS(Int)= 0.0000292447
Iter 4: RMS(Cart)= 0.0000025575 RMS(Int)= 0.0000030593
Iter 5: RMS(Cart)= 0.0000002907 RMS(Int)= 0.0000002511
Iter 6: RMS(Cart)= 0.0000000257 RMS(Int)= 0.0000000282
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0034508370 0.0000050000 NO
RMS gradient 0.0101187913 0.0001000000 NO
MAX gradient 0.0218349578 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1124254045 0.0040000000 NO
........................................................
Max(Bonds) 0.0595 Max(Angles) 6.44
Max(Dihed) 6.44 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9124 0.007152 0.0478 1.9602
2. B(O 2,C 0) 2.3639 -0.021835 -0.0386 2.3253 0.30
3. B(H 3,C 0) 1.1813 -0.008494 -0.0595 1.1218 0.41
4. B(H 4,C 0) 1.0941 -0.006028 -0.0013 1.0927
5. B(H 5,C 0) 1.0957 -0.006705 -0.0007 1.0949
6. B(H 6,O 2) 0.9670 -0.000972 0.0010 0.9680
7. A(Cl 1,C 0,H 3) 138.69 0.006820 -6.37 132.32 0.28
8. A(Cl 1,C 0,H 4) 113.89 0.012785 -0.72 113.17
9. A(O 2,C 0,H 4) 73.28 -0.013788 -0.67 72.61
10. A(O 2,C 0,H 3) 28.02 -0.000994 6.44 34.46 0.44
11. A(Cl 1,C 0,H 5) 110.97 0.009863 -1.30 109.67
12. A(O 2,C 0,H 5) 77.12 -0.015699 0.28 77.41
13. A(H 3,C 0,H 5) 92.63 -0.014638 2.24 94.87
14. A(H 4,C 0,H 5) 101.85 -0.010653 0.14 101.99
15. A(H 3,C 0,H 4) 92.44 -0.013484 3.66 96.10
16. A(C 0,O 2,H 6) 85.76 -0.001287 2.09 87.85
17. D(H 6,O 2,C 0,H 4) 80.67 -0.001933 5.98 86.65 0.38
18. D(H 6,O 2,C 0,H 5) -26.11 -0.000819 4.98 -21.13 0.31
19. D(H 6,O 2,C 0,H 3) -148.10 -0.001631 6.44 -141.66 0.36
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 25 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.232811 1.161419 -0.081716
Cl -5.192435 1.170064 -0.036482
O -0.958627 1.641746 -0.014475
H -2.460506 1.970457 0.004456
H -2.776373 0.474437 0.635059
H -2.875413 0.774004 -1.041414
H -0.831005 0.955233 -0.684857
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.109128 2.194763 -0.154422
1 Cl 17.0000 0 35.453 -9.812280 2.211101 -0.068940
2 O 8.0000 0 15.999 -1.811543 3.102450 -0.027354
3 H 1.0000 0 1.008 -4.649682 3.723624 0.008421
4 H 1.0000 0 1.008 -5.246584 0.896557 1.200087
5 H 1.0000 0 1.008 -5.433743 1.462655 -1.967988
6 H 1.0000 0 1.008 -1.570372 1.805128 -1.294193
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.960164614916 0.00000000 0.00000000
O 1 2 0 2.325327331487 167.46339147 0.00000000
H 1 2 3 1.121795052106 133.10294091 353.57391830
H 1 2 4 1.092724095944 113.90535546 126.00016973
H 1 2 5 1.094917345225 110.37195285 114.63289649
H 3 1 5 0.967987484465 87.84624447 86.52344495
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.704174299594 0.00000000 0.00000000
O 1 2 0 4.394231828231 167.46339147 0.00000000
H 1 2 3 2.119885426869 133.10294091 353.57391830
H 1 2 4 2.064949281271 113.90535546 126.00016973
H 1 2 5 2.069093921756 110.37195285 114.63289649
H 3 1 5 1.829231246703 87.84624447 86.52344495
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1546
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 89.938455382054 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.149e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32613
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4659
Time for grid setup = 0.272 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4105
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 586
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8830
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1261
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20098
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2871
UseSFitting ... on
Time for X-Grid setup = 0.278 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5075204117 0.000000000000 0.01104583 0.00068145 0.0217805 0.7000
1 -575.5089659701 -0.001445558461 0.01056765 0.00064174 0.0167381 0.7000
***Turning on DIIS***
2 -575.5100753046 -0.001109334454 0.02836513 0.00169438 0.0120998 0.0000
3 -575.5128420396 -0.002766735043 0.00405557 0.00028864 0.0034374 0.0000
4 -575.5128807396 -0.000038699938 0.00246190 0.00015476 0.0039350 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -575.51290645 -0.0000257090 0.000267 0.000267 0.001923 0.000119
*** Restarting incremental Fock matrix formation ***
6 -575.51291093 -0.0000044845 0.000126 0.000576 0.000630 0.000049
7 -575.51291049 0.0000004435 0.000267 0.000480 0.000455 0.000028
8 -575.51291123 -0.0000007439 0.000053 0.000053 0.000183 0.000012
9 -575.51291123 0.0000000022 0.000045 0.000031 0.000115 0.000006
10 -575.51291127 -0.0000000426 0.000008 0.000020 0.000038 0.000002
11 -575.51291127 -0.0000000001 0.000010 0.000011 0.000025 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
Old exchange energy = -8.509100679 Eh
New exchange energy = -8.509099325 Eh
Exchange energy change after final integration = 0.000001354 Eh
Total energy after final integration = -575.512909921 Eh
Final COS-X integration done in = 0.867 sec
Total Energy : -575.51290992 Eh -15660.50244 eV
Last Energy change ... -8.7914e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4176e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.512909920566
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.3 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000898692 0.013916344 0.004942910
2 Cl : -0.010066088 0.001215806 -0.000127260
3 O : -0.022922496 -0.003871166 -0.004100950
4 H : 0.002520731 -0.023058414 -0.003332755
5 H : 0.015893437 0.007180561 -0.010684623
6 H : 0.017240173 0.005734920 0.010461301
7 H : -0.001733384 -0.001075114 0.002876886
Difference to translation invariance:
: 0.0000336813 0.0000429375 0.0000355096
Difference to rotation invariance:
: -0.0000520941 0.0001962655 -0.0002442548
Norm of the cartesian gradient ... 0.0479419764
RMS gradient ... 0.0104617969
MAX gradient ... 0.0230584141
-------
TIMINGS
-------
Total SCF gradient time ... 2.739 sec
One electron gradient .... 0.034 sec ( 1.3%)
RI-J Coulomb gradient .... 0.247 sec ( 9.0%)
COSX gradient .... 1.336 sec ( 48.8%)
XC gradient .... 0.927 sec ( 33.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.512909921 Eh
Current gradient norm .... 0.047941976 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.009704466 0.086202675 0.198316968 0.214179945 0.235314689
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00970447 and components:
1. 0.24909067
2. -0.23965351
3. -0.30874911
4. -0.01993997
5. -0.01762782
6. 0.00957848
7. -0.34305337
8. -0.00373486
9. -0.07429993
10. 0.46522283
11. -0.03648030
12. -0.02049542
13. 0.17661217
14. 0.04735903
15. 0.22841153
16. 0.14615407
17. 0.34659283
18. 0.28358602
19. 0.36807001
Lambda that maximizes along the TS mode: 0.00071339
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00923521 step = 0.00923521
In cycle 2: lambdaN = -0.00929284 step = 0.00005763
In cycle 3: lambdaN = -0.00929284 step = 0.00000000
Lambda that minimizes along all other modes: -0.00929284
Calculated stepsize too large ( 0.3654 > 0.3000). Scaled with 0.8210.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0785404331 RMS(Int)= 0.0677354802
Iter 1: RMS(Cart)= 0.0032240738 RMS(Int)= 0.0029949697
Iter 2: RMS(Cart)= 0.0002564073 RMS(Int)= 0.0002750151
Iter 3: RMS(Cart)= 0.0000200098 RMS(Int)= 0.0000226018
Iter 4: RMS(Cart)= 0.0000018490 RMS(Int)= 0.0000022423
Iter 5: RMS(Cart)= 0.0000001780 RMS(Int)= 0.0000002004
Iter 6: RMS(Cart)= 0.0000000160 RMS(Int)= 0.0000000206
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001929150 0.0000050000 NO
RMS gradient 0.0112082053 0.0001000000 NO
MAX gradient 0.0251824199 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1200763962 0.0040000000 NO
........................................................
Max(Bonds) 0.0635 Max(Angles) 5.34
Max(Dihed) 6.83 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9602 0.010070 -0.0082 1.9520
2. B(O 2,C 0) 2.3253 -0.025182 0.0573 2.3826
3. B(H 3,C 0) 1.1218 -0.015159 0.0635 1.1853 0.31
4. B(H 4,C 0) 1.0927 -0.004885 0.0043 1.0971
5. B(H 5,C 0) 1.0949 -0.005566 0.0058 1.1007
6. B(H 6,O 2) 0.9680 -0.001453 0.0008 0.9688
7. A(Cl 1,C 0,H 3) 133.10 0.008930 1.22 134.32 0.34
8. A(Cl 1,C 0,H 4) 113.91 0.013537 -4.11 109.79
9. A(O 2,C 0,H 4) 72.69 -0.009466 5.34 78.02
10. A(O 2,C 0,H 3) 34.46 -0.010171 -4.04 30.42 0.47
11. A(Cl 1,C 0,H 5) 110.37 0.010399 -3.32 107.05
12. A(O 2,C 0,H 5) 77.24 -0.012975 5.30 82.55
13. A(H 3,C 0,H 5) 95.61 -0.016240 -0.65 94.96
14. A(H 4,C 0,H 5) 102.48 -0.011487 0.39 102.87
15. A(H 3,C 0,H 4) 96.63 -0.014386 0.43 97.06
16. A(C 0,O 2,H 6) 87.85 -0.003467 0.55 88.40
17. D(H 6,O 2,C 0,H 4) 86.52 -0.004068 -6.83 79.70 0.35
18. D(H 6,O 2,C 0,H 5) -21.10 0.000208 -5.48 -26.58 0.28
19. D(H 6,O 2,C 0,H 3) -141.57 -0.000869 -5.31 -146.88 0.37
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 26 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.247083 1.149118 -0.089086
Cl -5.196947 1.185354 -0.005879
O -0.933401 1.715065 -0.031563
H -2.385638 1.959967 -0.015198
H -2.841709 0.420665 0.624063
H -2.957606 0.744400 -1.070873
H -0.764786 0.972790 -0.630893
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.136098 2.171519 -0.168349
1 Cl 17.0000 0 35.453 -9.820807 2.239994 -0.011109
2 O 8.0000 0 15.999 -1.763872 3.241004 -0.059646
3 H 1.0000 0 1.008 -4.508202 3.703800 -0.028719
4 H 1.0000 0 1.008 -5.370052 0.794942 1.179308
5 H 1.0000 0 1.008 -5.589065 1.406712 -2.023658
6 H 1.0000 0 1.008 -1.445235 1.838307 -1.192216
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.951974899883 0.00000000 0.00000000
O 1 2 0 2.382589046441 164.70712936 0.00000000
H 1 2 3 1.185336744520 135.28457143 353.23288219
H 1 2 4 1.097066195243 110.71527244 127.05066487
H 1 2 5 1.100681573287 107.91241561 112.96775142
H 3 1 2 0.968813756712 88.40025269 203.72040541
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.688697981067 0.00000000 0.00000000
O 1 2 0 4.502440787454 164.70712936 0.00000000
H 1 2 3 2.239961823617 135.28457143 353.23288219
H 1 2 4 2.073154659791 110.71527244 127.05066487
H 1 2 5 2.079986734166 107.91241561 112.96775142
H 3 1 2 1.830792674961 88.40025269 203.72040541
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1543
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 89.309290622083 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.241e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32634
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4662
Time for grid setup = 0.280 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4110
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 587
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8851
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1264
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20117
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2874
UseSFitting ... on
Time for X-Grid setup = 0.260 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5137650687 0.000000000000 0.00964314 0.00063177 0.0214279 0.7000
1 -575.5150144622 -0.001249393528 0.00874452 0.00060668 0.0165498 0.7000
***Turning on DIIS***
2 -575.5159892131 -0.000974750901 0.02225219 0.00163287 0.0121877 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.51842978 -0.0024405699 0.001336 0.001336 0.002968 0.000231
*** Restarting incremental Fock matrix formation ***
4 -575.51847215 -0.0000423629 0.000751 0.003849 0.003244 0.000277
5 -575.51846582 0.0000063288 0.001292 0.001738 0.002421 0.000149
6 -575.51848611 -0.0000202879 0.000154 0.000281 0.000848 0.000043
7 -575.51848620 -0.0000000916 0.000112 0.000130 0.000337 0.000017
8 -575.51848649 -0.0000002978 0.000027 0.000064 0.000126 0.000009
9 -575.51848651 -0.0000000137 0.000018 0.000022 0.000056 0.000003
10 -575.51848652 -0.0000000068 0.000003 0.000005 0.000012 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.506311987 Eh
New exchange energy = -8.506332891 Eh
Exchange energy change after final integration = -0.000020904 Eh
Total energy after final integration = -575.518507420 Eh
Final COS-X integration done in = 0.865 sec
Total Energy : -575.51850742 Eh -15660.65476 eV
Last Energy change ... -4.6737e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.518507420000
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.007300559 0.002143303 0.004774649
2 Cl : -0.009119136 0.001131887 0.000054111
3 O : -0.016167876 -0.006343591 -0.004014814
4 H : 0.005355780 -0.002511096 -0.001487819
5 H : 0.012849057 0.003485743 -0.007470623
6 H : 0.013474970 0.003455346 0.005609328
7 H : 0.000915630 -0.001303430 0.002492950
Difference to translation invariance:
: 0.0000078650 0.0000581619 -0.0000422199
Difference to rotation invariance:
: -0.0002477446 -0.0001902105 0.0000858933
Norm of the cartesian gradient ... 0.0314147320
RMS gradient ... 0.0068552565
MAX gradient ... 0.0161678760
-------
TIMINGS
-------
Total SCF gradient time ... 2.169 sec
One electron gradient .... 0.020 sec ( 0.9%)
RI-J Coulomb gradient .... 0.189 sec ( 8.7%)
COSX gradient .... 1.042 sec ( 48.1%)
XC gradient .... 0.735 sec ( 33.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.518507420 Eh
Current gradient norm .... 0.031414732 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.008937148 0.066941722 0.198313235 0.213621890 0.233097165
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.00893715 and components:
1. 0.23772878
2. -0.31278249
3. -0.26584065
4. -0.02516623
5. -0.02691224
6. 0.00816783
7. -0.32238658
8. 0.03866227
9. -0.16629131
10. 0.52282835
11. -0.00754796
12. -0.10008416
13. 0.04868268
14. -0.03137652
15. 0.12474027
16. 0.13044170
17. 0.34546669
18. 0.28873409
19. 0.34410511
Lambda that maximizes along the TS mode: 0.00430922
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00556623 step = 0.00556623
In cycle 2: lambdaN = -0.00559028 step = 0.00002405
In cycle 3: lambdaN = -0.00559028 step = 0.00000000
Lambda that minimizes along all other modes: -0.00559028
Calculated stepsize too large ( 0.6112 > 0.3000). Scaled with 0.4909.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0617353550 RMS(Int)= 0.0675662717
Iter 1: RMS(Cart)= 0.0039751076 RMS(Int)= 0.0041248355
Iter 2: RMS(Cart)= 0.0004183436 RMS(Int)= 0.0003506186
Iter 3: RMS(Cart)= 0.0000431723 RMS(Int)= 0.0000466967
Iter 4: RMS(Cart)= 0.0000044090 RMS(Int)= 0.0000044209
Iter 5: RMS(Cart)= 0.0000006346 RMS(Int)= 0.0000005877
Iter 6: RMS(Cart)= 0.0000000606 RMS(Int)= 0.0000000561
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0055974994 0.0000050000 NO
RMS gradient 0.0075338058 0.0001000000 NO
MAX gradient 0.0166756349 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1472618674 0.0040000000 NO
........................................................
Max(Bonds) 0.0499 Max(Angles) 8.44
Max(Dihed) 5.73 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9520 0.009134 0.0499 2.0019
2. B(O 2,C 0) 2.3826 -0.016676 -0.0318 2.3508 0.31
3. B(H 3,C 0) 1.1853 0.002080 -0.0400 1.1453 0.27
4. B(H 4,C 0) 1.0971 -0.002418 -0.0035 1.0935
5. B(H 5,C 0) 1.1007 -0.002736 -0.0026 1.0980
6. B(H 6,O 2) 0.9688 -0.000366 0.0019 0.9708
7. A(Cl 1,C 0,H 3) 135.28 0.005102 -7.07 128.21 0.32
8. A(Cl 1,C 0,H 4) 110.72 0.008958 -1.55 109.16
9. A(O 2,C 0,H 4) 77.48 -0.011476 0.11 77.58
10. A(O 2,C 0,H 3) 29.57 0.002927 8.44 38.01 0.52
11. A(Cl 1,C 0,H 5) 107.91 0.006325 -2.06 105.85
12. A(O 2,C 0,H 5) 81.57 -0.012739 1.42 83.00
13. A(H 3,C 0,H 5) 96.66 -0.010194 2.21 98.87
14. A(H 4,C 0,H 5) 103.80 -0.008559 0.40 104.20
15. A(H 3,C 0,H 4) 98.35 -0.007470 4.18 102.53
16. A(C 0,O 2,H 6) 88.40 0.001135 3.22 91.62
17. D(H 6,O 2,C 0,H 4) 79.55 -0.003861 4.83 84.39 0.35
18. D(H 6,O 2,C 0,H 5) -26.70 -0.000906 4.04 -22.66 0.29
19. D(H 6,O 2,C 0,H 3) -146.61 -0.000497 5.73 -140.87 0.34
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 27 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.216269 1.150397 -0.083916
Cl -5.216453 1.183196 -0.008697
O -0.921588 1.655892 -0.011898
H -2.477366 2.022871 -0.016258
H -2.827808 0.423887 0.635167
H -2.946460 0.743687 -1.067523
H -0.721227 0.967430 -0.666305
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.077868 2.173935 -0.158577
1 Cl 17.0000 0 35.453 -9.857668 2.235916 -0.016435
2 O 8.0000 0 15.999 -1.741549 3.129183 -0.022485
3 H 1.0000 0 1.008 -4.681542 3.822672 -0.030723
4 H 1.0000 0 1.008 -5.343782 0.801030 1.200292
5 H 1.0000 0 1.008 -5.568003 1.405364 -2.017326
6 H 1.0000 0 1.008 -1.362921 1.828178 -1.259134
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.001866518244 0.00000000 0.00000000
O 1 2 0 2.350802645893 166.07986279 0.00000000
H 1 2 3 1.145324058878 129.04312177 349.91076357
H 1 2 4 1.093525839079 109.94489167 128.34519677
H 1 2 5 1.098040989116 106.57312352 113.06523203
H 3 1 5 0.970759089830 91.62269791 84.41198129
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.782979476147 0.00000000 0.00000000
O 1 2 0 4.442373195636 166.07986279 0.00000000
H 1 2 3 2.164348805870 129.04312177 349.91076357
H 1 2 4 2.066464356226 109.94489167 128.34519677
H 1 2 5 2.074996753250 106.57312352 113.06523203
H 3 1 5 1.834468821793 91.62269791 84.41198129
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1540
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.484346212518 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.267e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32641
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4663
Time for grid setup = 0.272 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4117
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 588
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8852
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1265
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20124
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2875
UseSFitting ... on
Time for X-Grid setup = 0.261 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5144477117 0.000000000000 0.01120620 0.00065505 0.0203114 0.7000
1 -575.5158587853 -0.001411073621 0.01075122 0.00063631 0.0158109 0.7000
***Turning on DIIS***
2 -575.5169593678 -0.001100582412 0.02882567 0.00172797 0.0118366 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.51972972 -0.0027703537 0.001826 0.001826 0.005577 0.000339
*** Restarting incremental Fock matrix formation ***
4 -575.51977489 -0.0000451648 0.001612 0.008924 0.008597 0.000482
5 -575.51968203 0.0000928531 0.003616 0.005728 0.005896 0.000345
6 -575.51980751 -0.0001254727 0.000094 0.000307 0.000285 0.000021
7 -575.51980766 -0.0000001507 0.000040 0.000065 0.000137 0.000008
8 -575.51980768 -0.0000000275 0.000021 0.000037 0.000063 0.000003
9 -575.51980769 -0.0000000011 0.000014 0.000015 0.000017 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.504552586 Eh
New exchange energy = -8.504556358 Eh
Exchange energy change after final integration = -0.000003772 Eh
Total energy after final integration = -575.519811459 Eh
Final COS-X integration done in = 0.944 sec
Total Energy : -575.51981146 Eh -15660.69024 eV
Last Energy change ... -2.3573e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.519811459455
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.3 sec)
COSX-gradient ... done ( 1.3 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.007884043 0.001049418 0.006707716
2 Cl : -0.009947344 0.000715664 -0.000033674
3 O : -0.016286211 -0.002482522 -0.003138805
4 H : 0.011258837 -0.000211104 -0.002864327
5 H : 0.010823900 0.000721998 -0.008026211
6 H : 0.011822422 0.002207264 0.004974557
7 H : 0.000215708 -0.001940355 0.002396647
Difference to translation invariance:
: 0.0000032678 0.0000603637 0.0000159030
Difference to rotation invariance:
: -0.0000622415 -0.0000601704 0.0000001021
Norm of the cartesian gradient ... 0.0313850809
RMS gradient ... 0.0068487861
MAX gradient ... 0.0162862111
-------
TIMINGS
-------
Total SCF gradient time ... 2.914 sec
One electron gradient .... 0.034 sec ( 1.2%)
RI-J Coulomb gradient .... 0.254 sec ( 8.7%)
COSX gradient .... 1.344 sec ( 46.1%)
XC gradient .... 1.050 sec ( 36.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.519811459 Eh
Current gradient norm .... 0.031385081 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.021520786 0.061524788 0.198196618 0.213630091 0.233050600
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02152079 and components:
1. 0.23433129
2. -0.24141057
3. -0.30570687
4. -0.02229150
5. -0.01861382
6. 0.00896116
7. -0.33417561
8. 0.00418231
9. -0.12842865
10. 0.51673786
11. -0.02767081
12. -0.05383267
13. 0.16412089
14. 0.05628555
15. 0.21293871
16. 0.16584905
17. 0.34346707
18. 0.25139599
19. 0.33081854
Lambda that maximizes along the TS mode: 0.00071995
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00491522 step = 0.00491522
In cycle 2: lambdaN = -0.00493319 step = 0.00001797
In cycle 3: lambdaN = -0.00493319 step = 0.00000000
Lambda that minimizes along all other modes: -0.00493319
The final length of the internal step .... 0.2862
Converting the step to cartesian space:
Initial RMS(Int)= 0.0656692697
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0928713546 RMS(Int)= 0.0652662610
Iter 1: RMS(Cart)= 0.0033348647 RMS(Int)= 0.0033837780
Iter 2: RMS(Cart)= 0.0002515135 RMS(Int)= 0.0002630057
Iter 3: RMS(Cart)= 0.0000209890 RMS(Int)= 0.0000230861
Iter 4: RMS(Cart)= 0.0000019299 RMS(Int)= 0.0000021186
Iter 5: RMS(Cart)= 0.0000001677 RMS(Int)= 0.0000001785
Iter 6: RMS(Cart)= 0.0000000148 RMS(Int)= 0.0000000180
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0013040395 0.0000050000 NO
RMS gradient 0.0072923031 0.0001000000 NO
MAX gradient 0.0166718634 0.0003000000 NO
RMS step 0.0656692697 0.0020000000 NO
MAX step 0.1155447911 0.0040000000 NO
........................................................
Max(Bonds) 0.0608 Max(Angles) 6.62
Max(Dihed) 5.51 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0019 0.009950 -0.0037 1.9981
2. B(O 2,C 0) 2.3508 -0.016672 0.0608 2.4116
3. B(H 3,C 0) 1.1453 0.006931 0.0265 1.1718 0.31
4. B(H 4,C 0) 1.0935 -0.001910 0.0028 1.0963
5. B(H 5,C 0) 1.0980 -0.002368 0.0052 1.1032
6. B(H 6,O 2) 0.9708 -0.000170 0.0001 0.9709
7. A(Cl 1,C 0,H 3) 129.04 0.006244 0.52 129.57 0.33
8. A(Cl 1,C 0,H 4) 109.94 0.008748 -4.44 105.51
9. A(O 2,C 0,H 4) 77.05 -0.007138 6.62 83.67
10. A(O 2,C 0,H 3) 37.31 -0.003955 -4.97 32.34 0.52
11. A(Cl 1,C 0,H 5) 106.57 0.005861 -3.40 103.17
12. A(O 2,C 0,H 5) 82.37 -0.009230 6.33 88.70
13. A(H 3,C 0,H 5) 100.17 -0.010152 1.13 101.30
14. A(H 4,C 0,H 5) 104.81 -0.009693 1.78 106.59
15. A(H 3,C 0,H 4) 103.77 -0.006094 1.21 104.99
16. A(C 0,O 2,H 6) 91.62 -0.000255 0.39 92.01
17. D(H 6,O 2,C 0,H 4) 84.41 -0.006280 -5.51 78.90 0.34
18. D(H 6,O 2,C 0,H 5) -22.77 -0.000237 -4.75 -27.53 0.25
19. D(H 6,O 2,C 0,H 3) -140.79 0.000866 -4.21 -145.00 0.33
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 28 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.219467 1.125516 -0.096863
Cl -5.211195 1.226050 0.027147
O -0.889117 1.741907 -0.024803
H -2.414982 1.975605 -0.040037
H -2.908148 0.366000 0.629898
H -3.041777 0.700282 -1.099185
H -0.642484 1.012000 -0.615587
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.083910 2.126917 -0.183045
1 Cl 17.0000 0 35.453 -9.847732 2.316899 0.051300
2 O 8.0000 0 15.999 -1.680188 3.291727 -0.046870
3 H 1.0000 0 1.008 -4.563655 3.733353 -0.075660
4 H 1.0000 0 1.008 -5.495603 0.691640 1.190335
5 H 1.0000 0 1.008 -5.748125 1.323341 -2.077159
6 H 1.0000 0 1.008 -1.214118 1.912403 -1.163290
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.998116523732 0.00000000 0.00000000
O 1 2 0 2.411567472186 161.53501280 0.00000000
H 1 2 3 1.171783489281 130.15375856 350.35826689
H 1 2 4 1.096341846145 106.06742770 128.17603210
H 1 2 5 1.103198294120 103.67033488 112.34096077
H 3 1 2 0.970885292130 92.01346707 201.01107614
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.775893013516 0.00000000 0.00000000
O 1 2 0 4.557202075904 161.53501280 0.00000000
H 1 2 3 2.214349882993 130.15375856 350.35826689
H 1 2 4 2.071785838372 106.06742770 128.17603210
H 1 2 5 2.084742647296 103.67033488 112.34096077
H 3 1 2 1.834707309579 92.01346707 201.01107614
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1535
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.922527174630 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.309e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32650
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4664
Time for grid setup = 0.306 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4120
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8870
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20136
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.324 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5189537064 0.000000000000 0.00858263 0.00057273 0.0202201 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52007009 -0.0011163839 0.002747 0.002747 0.025796 0.001915
*** Restarting incremental Fock matrix formation ***
2 -575.52313996 -0.0030698672 0.001795 0.006237 0.011336 0.000702
3 -575.52328842 -0.0001484606 0.000714 0.002259 0.005099 0.000291
4 -575.52327507 0.0000133506 0.001672 0.001880 0.002725 0.000152
5 -575.52329697 -0.0000219047 0.000216 0.000807 0.001206 0.000056
6 -575.52329707 -0.0000001011 0.000231 0.000379 0.000639 0.000028
7 -575.52329766 -0.0000005901 0.000025 0.000058 0.000095 0.000005
8 -575.52329766 0.0000000044 0.000029 0.000031 0.000059 0.000003
9 -575.52329767 -0.0000000112 0.000003 0.000002 0.000005 0.000000
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.503967565 Eh
New exchange energy = -8.503992094 Eh
Exchange energy change after final integration = -0.000024529 Eh
Total energy after final integration = -575.523322199 Eh
Final COS-X integration done in = 0.877 sec
Total Energy : -575.52332220 Eh -15660.78578 eV
Last Energy change ... -2.7057e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.523322198757
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.3 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001694131 -0.000267287 0.007162371
2 Cl : -0.009127634 0.000107518 0.000208404
3 O : -0.011639501 -0.004324469 -0.003448003
4 H : 0.007438842 0.005893876 -0.002372460
5 H : 0.006204572 -0.001025417 -0.004565102
6 H : 0.006890062 0.001063885 0.000287474
7 H : 0.001912992 -0.001422299 0.002626973
Difference to translation invariance:
: -0.0000147979 0.0000258061 -0.0001003438
Difference to rotation invariance:
: -0.0002789536 -0.0005659740 0.0004081060
Norm of the cartesian gradient ... 0.0228262894
RMS gradient ... 0.0049811047
MAX gradient ... 0.0116395010
-------
TIMINGS
-------
Total SCF gradient time ... 2.609 sec
One electron gradient .... 0.026 sec ( 1.0%)
RI-J Coulomb gradient .... 0.171 sec ( 6.6%)
COSX gradient .... 1.253 sec ( 48.0%)
XC gradient .... 0.977 sec ( 37.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.523322199 Eh
Current gradient norm .... 0.022826289 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020023174 0.045999222 0.198113030 0.213735284 0.229396813
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02002317 and components:
1. 0.26663921
2. -0.30082984
3. -0.24378203
4. -0.02498280
5. -0.01634078
6. 0.00827693
7. -0.30923018
8. 0.02366634
9. -0.18170571
10. 0.55808965
11. -0.01915518
12. -0.10765434
13. 0.07964133
14. 0.01535364
15. 0.17097572
16. 0.16989179
17. 0.29945290
18. 0.25676271
19. 0.32422411
Lambda that maximizes along the TS mode: 0.00103472
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00299525 step = 0.00299525
In cycle 2: lambdaN = -0.00300252 step = 0.00000727
In cycle 3: lambdaN = -0.00300252 step = 0.00000000
Lambda that minimizes along all other modes: -0.00300252
The final length of the internal step .... 0.2981
Converting the step to cartesian space:
Initial RMS(Int)= 0.0683957152
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0635788137 RMS(Int)= 0.0674704157
Iter 1: RMS(Cart)= 0.0037247785 RMS(Int)= 0.0036012676
Iter 2: RMS(Cart)= 0.0003021922 RMS(Int)= 0.0002706962
Iter 3: RMS(Cart)= 0.0000301499 RMS(Int)= 0.0000322712
Iter 4: RMS(Cart)= 0.0000026711 RMS(Int)= 0.0000026642
Iter 5: RMS(Cart)= 0.0000003281 RMS(Int)= 0.0000003122
Iter 6: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000283
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0035107393 0.0000050000 NO
RMS gradient 0.0053191193 0.0001000000 NO
MAX gradient 0.0108986162 0.0003000000 NO
RMS step 0.0683957152 0.0020000000 NO
MAX step 0.1251553810 0.0040000000 NO
........................................................
Max(Bonds) 0.0479 Max(Angles) 7.17
Max(Dihed) 4.18 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9981 0.009116 0.0472 2.0454 0.27
2. B(O 2,C 0) 2.4116 -0.010899 -0.0031 2.4085 0.30
3. B(H 3,C 0) 1.1718 0.009274 -0.0479 1.1239
4. B(H 4,C 0) 1.0963 -0.000547 -0.0036 1.0928
5. B(H 5,C 0) 1.1032 0.000422 -0.0025 1.1007
6. B(H 6,O 2) 0.9709 -0.000023 0.0019 0.9728
7. A(Cl 1,C 0,H 3) 130.15 0.004321 -7.17 122.98 0.31
8. A(Cl 1,C 0,H 4) 106.07 0.003412 -3.00 103.07
9. A(O 2,C 0,H 4) 83.27 -0.007019 2.58 85.85
10. A(O 2,C 0,H 3) 31.76 0.004279 6.70 38.45 0.56
11. A(Cl 1,C 0,H 5) 103.67 0.001802 -2.99 100.68
12. A(O 2,C 0,H 5) 88.28 -0.007127 3.85 92.13
13. A(H 3,C 0,H 5) 102.30 -0.005569 4.44 106.75
14. A(H 4,C 0,H 5) 106.83 -0.005153 2.39 109.22
15. A(H 3,C 0,H 4) 105.99 -0.001238 5.45 111.44
16. A(C 0,O 2,H 6) 92.01 0.002854 3.61 95.63
17. D(H 6,O 2,C 0,H 4) 79.23 -0.005225 3.46 82.69 0.30
18. D(H 6,O 2,C 0,H 5) -27.94 -0.001446 2.22 -25.72 0.26
19. D(H 6,O 2,C 0,H 3) -144.91 0.000794 4.18 -140.73 0.32
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 29 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.185658 1.112786 -0.103337
Cl -5.221461 1.246057 0.042402
O -0.855802 1.715481 -0.006591
H -2.504385 2.005173 -0.052556
H -2.929101 0.353899 0.639941
H -3.076508 0.683091 -1.110829
H -0.554254 1.030874 -0.628461
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.020021 2.102861 -0.195278
1 Cl 17.0000 0 35.453 -9.867131 2.354706 0.080129
2 O 8.0000 0 15.999 -1.617232 3.241788 -0.012455
3 H 1.0000 0 1.008 -4.732602 3.789228 -0.099316
4 H 1.0000 0 1.008 -5.535199 0.668772 1.209313
5 H 1.0000 0 1.008 -5.813758 1.290854 -2.099163
6 H 1.0000 0 1.008 -1.047388 1.948069 -1.187620
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.045359363934 0.00000000 0.00000000
O 1 2 0 2.408490770435 160.67630277 0.00000000
H 1 2 3 1.123862110946 123.25729071 346.80711289
H 1 2 4 1.092791430974 103.32413747 128.33890401
H 1 2 5 1.100723616422 100.91501121 112.90111877
H 3 1 2 0.972800732392 95.62844176 201.02571211
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.865169043287 0.00000000 0.00000000
O 1 2 0 4.551387952199 160.67630277 0.00000000
H 1 2 3 2.123791601978 123.25729071 346.80711289
H 1 2 4 2.065076526037 103.32413747 128.33890401
H 1 2 5 2.080066184177 100.91501121 112.90111877
H 3 1 2 1.838326967099 95.62844176 201.02571211
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1534
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.985476261709 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.334e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32655
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.255 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4127
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8870
Total number of batches ... 140
Average number of points per batch ... 63
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20149
Total number of batches ... 319
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.292 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5202705219 0.000000000000 0.01018626 0.00060840 0.0197527 0.7000
1 -575.5215491585 -0.001278636557 0.00984735 0.00057737 0.0151542 0.7000
***Turning on DIIS***
2 -575.5225208311 -0.000971672600 0.02655600 0.00154087 0.0109238 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.52494282 -0.0024219910 0.001655 0.001655 0.004908 0.000313
*** Restarting incremental Fock matrix formation ***
4 -575.52497875 -0.0000359318 0.001517 0.008969 0.008654 0.000444
5 -575.52487450 0.0001042542 0.003885 0.006582 0.006053 0.000349
6 -575.52500865 -0.0001341491 0.000136 0.000500 0.000719 0.000033
7 -575.52500861 0.0000000410 0.000231 0.000277 0.000319 0.000018
8 -575.52500898 -0.0000003701 0.000024 0.000054 0.000064 0.000005
9 -575.52500898 -0.0000000063 0.000019 0.000025 0.000023 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.503719719 Eh
New exchange energy = -8.503719473 Eh
Exchange energy change after final integration = 0.000000246 Eh
Total energy after final integration = -575.525008744 Eh
Final COS-X integration done in = 0.862 sec
Total Energy : -575.52500874 Eh -15660.83167 eV
Last Energy change ... -5.2705e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.525008743702
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.4 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005054569 0.004179508 0.008686837
2 Cl : -0.007744255 -0.000376605 0.000265229
3 O : -0.008336948 -0.000082869 -0.002326959
4 H : 0.005221580 0.001327899 -0.004052642
5 H : 0.001852194 -0.003438710 -0.003894367
6 H : 0.002462306 0.000026731 -0.001178732
7 H : 0.001391282 -0.001674402 0.002408394
Difference to translation invariance:
: -0.0000992716 -0.0000384478 -0.0000922396
Difference to rotation invariance:
: -0.0002392143 -0.0005207643 0.0007569364
Norm of the cartesian gradient ... 0.0186401811
RMS gradient ... 0.0040676210
MAX gradient ... 0.0086868365
-------
TIMINGS
-------
Total SCF gradient time ... 2.658 sec
One electron gradient .... 0.033 sec ( 1.2%)
RI-J Coulomb gradient .... 0.184 sec ( 6.9%)
COSX gradient .... 1.354 sec ( 50.9%)
XC gradient .... 0.905 sec ( 34.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.525008744 Eh
Current gradient norm .... 0.018640181 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020087322 0.043977179 0.198029151 0.213726198 0.227392556
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02008732 and components:
1. 0.21296558
2. -0.26247549
3. -0.26835909
4. -0.02571585
5. -0.02459119
6. 0.00760318
7. -0.33195095
8. 0.01549294
9. -0.17582173
10. 0.55869942
11. -0.01873869
12. -0.08317406
13. 0.11650813
14. 0.03871412
15. 0.16393838
16. 0.16217361
17. 0.35659951
18. 0.25818236
19. 0.29930359
Lambda that maximizes along the TS mode: 0.00020686
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00087996 step = 0.00087996
In cycle 2: lambdaN = -0.00088005 step = 0.00000009
In cycle 3: lambdaN = -0.00088005 step = 0.00000000
Lambda that minimizes along all other modes: -0.00088005
The final length of the internal step .... 0.1312
Converting the step to cartesian space:
Initial RMS(Int)= 0.0301024549
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0448217515 RMS(Int)= 0.0299801857
Iter 1: RMS(Cart)= 0.0007732065 RMS(Int)= 0.0007293745
Iter 2: RMS(Cart)= 0.0000198057 RMS(Int)= 0.0000168302
Iter 3: RMS(Cart)= 0.0000006964 RMS(Int)= 0.0000006666
Iter 4: RMS(Cart)= 0.0000000240 RMS(Int)= 0.0000000252
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0016865449 0.0000050000 NO
RMS gradient 0.0035710648 0.0001000000 NO
MAX gradient 0.0076904549 0.0003000000 NO
RMS step 0.0301024549 0.0020000000 NO
MAX step 0.0596477544 0.0040000000 NO
........................................................
Max(Bonds) 0.0316 Max(Angles) 3.07
Max(Dihed) 2.27 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0454 0.007690 -0.0160 2.0293
2. B(O 2,C 0) 2.4085 -0.007131 0.0316 2.4401 0.26
3. B(H 3,C 0) 1.1239 0.004055 0.0069 1.1307 0.27
4. B(H 4,C 0) 1.0928 0.000179 0.0007 1.0935
5. B(H 5,C 0) 1.1007 0.001296 -0.0008 1.1000
6. B(H 6,O 2) 0.9728 0.000081 -0.0003 0.9725
7. A(Cl 1,C 0,H 3) 123.26 0.004339 0.33 123.58 0.33
8. A(Cl 1,C 0,H 4) 103.32 0.001283 -1.46 101.86
9. A(O 2,C 0,H 4) 85.37 -0.001442 2.97 88.35
10. A(O 2,C 0,H 3) 38.10 -0.002222 -3.07 35.04 0.56
11. A(Cl 1,C 0,H 5) 100.92 0.000383 -0.91 100.01
12. A(O 2,C 0,H 5) 92.21 -0.001040 2.49 94.69
13. A(H 3,C 0,H 5) 106.93 -0.004045 1.00 107.94
14. A(H 4,C 0,H 5) 109.16 -0.004228 1.00 110.16
15. A(H 3,C 0,H 4) 112.23 0.001150 -0.77 111.46
16. A(C 0,O 2,H 6) 95.63 0.001889 -0.60 95.03
17. D(H 6,O 2,C 0,H 4) 83.12 -0.006095 -1.53 81.60 0.36
18. D(H 6,O 2,C 0,H 5) -25.93 -0.001910 -1.81 -27.74 0.26
19. D(H 6,O 2,C 0,H 3) -140.96 0.002343 -2.27 -143.23 0.30
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 30 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.189590 1.094063 -0.112821
Cl -5.203981 1.275478 0.052935
O -0.843923 1.758685 -0.012860
H -2.473792 1.967401 -0.053961
H -2.967402 0.332679 0.640013
H -3.116923 0.659943 -1.120869
H -0.531559 1.059110 -0.611867
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.027452 2.067480 -0.213200
1 Cl 17.0000 0 35.453 -9.834098 2.410304 0.100033
2 O 8.0000 0 15.999 -1.594783 3.323433 -0.024302
3 H 1.0000 0 1.008 -4.674790 3.717850 -0.101972
4 H 1.0000 0 1.008 -5.607577 0.628673 1.209449
5 H 1.0000 0 1.008 -5.890131 1.247111 -2.118136
6 H 1.0000 0 1.008 -1.004501 2.001428 -1.156261
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.029323870428 0.00000000 0.00000000
O 1 2 0 2.440055002569 157.90284118 0.00000000
H 1 2 3 1.130729788186 123.71645696 348.61978205
H 1 2 4 1.093540888807 101.98749747 126.90531525
H 1 2 5 1.099955791945 100.12026605 113.18958834
H 3 1 2 0.972514830583 95.02552097 199.93411704
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.834866352138 0.00000000 0.00000000
O 1 2 0 4.611035706560 157.90284118 0.00000000
H 1 2 3 2.136769631139 123.71645696 348.61978205
H 1 2 4 2.066492796089 101.98749747 126.90531525
H 1 2 5 2.078615206196 100.12026605 113.18958834
H 3 1 2 1.837786690978 95.02552097 199.93411704
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.087186512740 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.313e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32656
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.281 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4125
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8872
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20150
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2879
UseSFitting ... on
Time for X-Grid setup = 0.300 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5246611326 0.000000000000 0.00352186 0.00026840 0.0110499 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52489741 -0.0002362741 0.001424 0.001424 0.012331 0.000937
*** Restarting incremental Fock matrix formation ***
2 -575.52556669 -0.0006692801 0.000891 0.004804 0.007742 0.000407
3 -575.52560776 -0.0000410745 0.000574 0.002186 0.005291 0.000274
4 -575.52559864 0.0000091175 0.001139 0.001314 0.003131 0.000170
5 -575.52561419 -0.0000155511 0.000245 0.000802 0.001119 0.000055
6 -575.52561358 0.0000006119 0.000384 0.000444 0.000662 0.000033
7 -575.52561474 -0.0000011544 0.000013 0.000032 0.000068 0.000003
8 -575.52561474 -0.0000000010 0.000013 0.000018 0.000037 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.504828790 Eh
New exchange energy = -8.504837048 Eh
Exchange energy change after final integration = -0.000008258 Eh
Total energy after final integration = -575.525623000 Eh
Final COS-X integration done in = 0.891 sec
Total Energy : -575.52562300 Eh -15660.84838 eV
Last Energy change ... -3.0841e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.525622999994
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.009905543 0.002818856 0.005735249
2 Cl : -0.006492584 -0.000669851 0.000317238
3 O : -0.007880593 -0.001147263 -0.002857992
4 H : 0.002791618 0.002128317 -0.002464129
5 H : -0.000151939 -0.002407563 -0.002317182
6 H : 0.000055714 0.000573312 -0.001113429
7 H : 0.001729944 -0.001333382 0.002611871
Difference to translation invariance:
: -0.0000422967 -0.0000375760 -0.0000883725
Difference to rotation invariance:
: -0.0002137219 -0.0004733851 0.0004852409
Norm of the cartesian gradient ... 0.0172045765
RMS gradient ... 0.0037543464
MAX gradient ... 0.0099055429
-------
TIMINGS
-------
Total SCF gradient time ... 2.339 sec
One electron gradient .... 0.031 sec ( 1.3%)
RI-J Coulomb gradient .... 0.186 sec ( 8.0%)
COSX gradient .... 1.096 sec ( 46.9%)
XC gradient .... 0.831 sec ( 35.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.525623000 Eh
Current gradient norm .... 0.017204577 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020001766 0.044858322 0.198339151 0.212710780 0.214852292
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02000177 and components:
1. 0.31353383
2. -0.33438397
3. -0.20602965
4. -0.02508115
5. -0.01144808
6. 0.00707571
7. -0.27655158
8. -0.01277118
9. -0.16944514
10. 0.58101148
11. -0.04992919
12. -0.08617969
13. 0.06719540
14. 0.03690610
15. 0.20707732
16. 0.20777062
17. 0.22803645
18. 0.22567223
19. 0.31451589
Lambda that maximizes along the TS mode: 0.00043494
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00057109 step = 0.00057109
In cycle 2: lambdaN = -0.00057111 step = 0.00000002
In cycle 3: lambdaN = -0.00057111 step = 0.00000000
Lambda that minimizes along all other modes: -0.00057111
The final length of the internal step .... 0.1596
Converting the step to cartesian space:
Initial RMS(Int)= 0.0366118550
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0358962594 RMS(Int)= 0.0364085654
Iter 1: RMS(Cart)= 0.0012311960 RMS(Int)= 0.0013733346
Iter 2: RMS(Cart)= 0.0000773188 RMS(Int)= 0.0000719522
Iter 3: RMS(Cart)= 0.0000053662 RMS(Int)= 0.0000058527
Iter 4: RMS(Cart)= 0.0000003289 RMS(Int)= 0.0000003257
Iter 5: RMS(Cart)= 0.0000000244 RMS(Int)= 0.0000000252
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006142563 0.0000050000 NO
RMS gradient 0.0028678578 0.0001000000 NO
MAX gradient 0.0065872276 0.0003000000 NO
RMS step 0.0366118550 0.0020000000 NO
MAX step 0.0854070661 0.0040000000 NO
........................................................
Max(Bonds) 0.0253 Max(Angles) 4.89
Max(Dihed) 2.92 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0293 0.006407 0.0191 2.0484 0.31
2. B(O 2,C 0) 2.4401 -0.006587 -0.0110 2.4290 0.33
3. B(H 3,C 0) 1.1307 0.003294 -0.0253 1.1054
4. B(H 4,C 0) 1.0935 0.000054 -0.0025 1.0910
5. B(H 5,C 0) 1.1000 0.000782 -0.0028 1.0972
6. B(H 6,O 2) 0.9725 -0.000093 0.0008 0.9733
7. A(Cl 1,C 0,H 3) 123.72 0.003400 -3.90 119.81 0.28
8. A(Cl 1,C 0,H 4) 101.99 -0.001191 -0.69 101.30
9. A(O 2,C 0,H 4) 88.06 -0.001160 -0.13 87.93
10. A(O 2,C 0,H 3) 34.81 0.000930 4.89 39.70 0.58
11. A(Cl 1,C 0,H 5) 100.12 -0.001291 -0.84 99.28
12. A(O 2,C 0,H 5) 94.68 -0.000201 0.57 95.25
13. A(H 3,C 0,H 5) 108.10 -0.001798 1.89 110.00
14. A(H 4,C 0,H 5) 110.04 -0.001828 1.02 111.07
15. A(H 3,C 0,H 4) 111.92 0.001951 1.66 113.58
16. A(C 0,O 2,H 6) 95.03 0.002616 1.69 96.72
17. D(H 6,O 2,C 0,H 4) 81.97 -0.004361 2.92 84.89
18. D(H 6,O 2,C 0,H 5) -27.99 -0.002442 2.15 -25.84
19. D(H 6,O 2,C 0,H 3) -143.36 0.001120 2.48 -140.88 0.31
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 31 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.174104 1.093895 -0.114761
Cl -5.207962 1.271661 0.051965
O -0.831434 1.725857 -0.002287
H -2.535399 1.993881 -0.051525
H -2.960512 0.342966 0.647376
H -3.114837 0.662042 -1.121657
H -0.502922 1.057058 -0.628542
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.998188 2.067163 -0.216867
1 Cl 17.0000 0 35.453 -9.841623 2.403092 0.098200
2 O 8.0000 0 15.999 -1.571182 3.261398 -0.004322
3 H 1.0000 0 1.008 -4.791211 3.767889 -0.097368
4 H 1.0000 0 1.008 -5.594556 0.648111 1.223364
5 H 1.0000 0 1.008 -5.886188 1.251077 -2.119625
6 H 1.0000 0 1.008 -0.950384 1.997549 -1.187771
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.048408599047 0.00000000 0.00000000
O 1 2 0 2.429018412503 158.63106707 0.00000000
H 1 2 3 1.105403405505 119.89329757 346.85041815
H 1 2 4 1.091040847261 101.37631907 126.50381114
H 1 2 5 1.097201120189 99.35114667 113.88186939
H 3 1 2 0.973348738633 96.71612290 200.83978425
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.870931262569 0.00000000 0.00000000
O 1 2 0 4.590179573883 158.63106707 0.00000000
H 1 2 3 2.088909703908 119.89329757 346.85041815
H 1 2 4 2.061768402246 101.37631907 126.50381114
H 1 2 5 2.073409630989 99.35114667 113.88186939
H 3 1 2 1.839362548813 96.71612290 200.83978425
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.808555588813 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.320e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32657
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.275 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4129
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8875
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20146
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.276 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5243130550 0.000000000000 0.00580440 0.00034817 0.0111232 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52471315 -0.0004000922 0.002077 0.002077 0.018611 0.001143
*** Restarting incremental Fock matrix formation ***
2 -575.52575269 -0.0010395429 0.001785 0.004808 0.011779 0.000626
3 -575.52570465 0.0000480378 0.003484 0.008032 0.006217 0.000355
4 -575.52582031 -0.0001156540 0.000509 0.002221 0.002752 0.000126
5 -575.52582161 -0.0000013085 0.000621 0.000843 0.001029 0.000050
6 -575.52582426 -0.0000026416 0.000146 0.000367 0.000371 0.000027
7 -575.52582444 -0.0000001798 0.000055 0.000150 0.000134 0.000010
8 -575.52582453 -0.0000000906 0.000011 0.000009 0.000050 0.000002
9 -575.52582453 -0.0000000000 0.000007 0.000004 0.000022 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.505211086 Eh
New exchange energy = -8.505205847 Eh
Exchange energy change after final integration = 0.000005239 Eh
Total energy after final integration = -575.525819289 Eh
Final COS-X integration done in = 0.827 sec
Total Energy : -575.52581929 Eh -15660.85373 eV
Last Energy change ... -8.7857e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.7732e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.525819288513
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.011622676 0.006446441 0.005632562
2 Cl : -0.005097560 -0.000614302 0.000275484
3 O : -0.005995897 0.001141949 -0.002193049
4 H : 0.000638107 -0.002965224 -0.002940041
5 H : -0.001290285 -0.002861034 -0.002492448
6 H : -0.001305548 0.000291904 -0.000723488
7 H : 0.001345356 -0.001501619 0.002351107
Difference to translation invariance:
: -0.0000831526 -0.0000618836 -0.0000898736
Difference to rotation invariance:
: -0.0002389960 -0.0004704936 0.0006634983
Norm of the cartesian gradient ... 0.0179633929
RMS gradient ... 0.0039199337
MAX gradient ... 0.0116226756
-------
TIMINGS
-------
Total SCF gradient time ... 2.226 sec
One electron gradient .... 0.022 sec ( 1.0%)
RI-J Coulomb gradient .... 0.175 sec ( 7.9%)
COSX gradient .... 1.049 sec ( 47.1%)
XC gradient .... 0.792 sec ( 35.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.525819289 Eh
Current gradient norm .... 0.017963393 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020771343 0.050346868 0.198340992 0.206574611 0.214364471
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02077134 and components:
1. 0.20953242
2. -0.31056862
3. -0.16668206
4. -0.02475212
5. -0.02135966
6. 0.00545001
7. -0.29749657
8. 0.02399997
9. -0.22709901
10. 0.60521518
11. -0.01439419
12. -0.13472043
13. 0.06742269
14. 0.04482323
15. 0.12532166
16. 0.16581652
17. 0.32326111
18. 0.27413401
19. 0.27579455
Lambda that maximizes along the TS mode: 0.00012526
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00036497 step = 0.00036497
In cycle 2: lambdaN = -0.00036497 step = 0.00000000
Lambda that minimizes along all other modes: -0.00036497
The final length of the internal step .... 0.0861
Converting the step to cartesian space:
Initial RMS(Int)= 0.0197592229
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0229624718 RMS(Int)= 0.0196273738
Iter 1: RMS(Cart)= 0.0003724251 RMS(Int)= 0.0003378632
Iter 2: RMS(Cart)= 0.0000089056 RMS(Int)= 0.0000084677
Iter 3: RMS(Cart)= 0.0000003100 RMS(Int)= 0.0000002937
Iter 4: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000102
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001962885 0.0000050000 NO
RMS gradient 0.0025029931 0.0001000000 NO
MAX gradient 0.0050210739 0.0003000000 NO
RMS step 0.0197592229 0.0020000000 NO
MAX step 0.0412805429 0.0040000000 NO
........................................................
Max(Bonds) 0.0186 Max(Angles) 2.37
Max(Dihed) 1.51 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0484 0.005021 -0.0186 2.0298
2. B(O 2,C 0) 2.4290 -0.004547 0.0174 2.4465 0.31
3. B(H 3,C 0) 1.1054 -0.002197 0.0101 1.1155
4. B(H 4,C 0) 1.0910 -0.000021 0.0010 1.0920
5. B(H 5,C 0) 1.0972 0.000462 -0.0002 1.0970
6. B(H 6,O 2) 0.9733 -0.000028 -0.0003 0.9730
7. A(Cl 1,C 0,H 3) 119.89 0.002773 0.89 120.78 0.30
8. A(Cl 1,C 0,H 4) 101.38 -0.001191 0.06 101.44
9. A(O 2,C 0,H 4) 87.59 0.001133 1.01 88.60
10. A(O 2,C 0,H 3) 39.49 -0.002882 -2.37 37.12 0.61
11. A(Cl 1,C 0,H 5) 99.35 -0.001091 0.26 99.61
12. A(O 2,C 0,H 5) 95.32 0.002469 0.30 95.62
13. A(H 3,C 0,H 5) 109.98 -0.001367 -0.08 109.90
14. A(H 4,C 0,H 5) 111.07 -0.001921 -0.02 111.05
15. A(H 3,C 0,H 4) 114.03 0.002200 -1.80 112.23
16. A(C 0,O 2,H 6) 96.72 0.001906 -1.15 95.56
17. D(H 6,O 2,C 0,H 4) 85.11 -0.004388 -0.67 84.44 0.32
18. D(H 6,O 2,C 0,H 5) -25.84 -0.002530 -0.80 -26.64 0.27
19. D(H 6,O 2,C 0,H 3) -141.09 0.001565 -1.51 -142.60 0.28
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 32 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.182521 1.084359 -0.117874
Cl -5.195064 1.287590 0.050493
O -0.830959 1.749907 -0.006807
H -2.509473 1.970956 -0.045157
H -2.973927 0.334538 0.648161
H -3.124096 0.650415 -1.123687
H -0.511131 1.069594 -0.624559
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.014092 2.049142 -0.222750
1 Cl 17.0000 0 35.453 -9.817247 2.433192 0.095417
2 O 8.0000 0 15.999 -1.570285 3.306845 -0.012863
3 H 1.0000 0 1.008 -4.742216 3.724568 -0.085334
4 H 1.0000 0 1.008 -5.619908 0.632186 1.224847
5 H 1.0000 0 1.008 -5.903685 1.229106 -2.123461
6 H 1.0000 0 1.008 -0.965898 2.021240 -1.180246
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.029773183336 0.00000000 0.00000000
O 1 2 0 2.446453107697 157.22747560 0.00000000
H 1 2 3 1.115497923611 120.88074042 348.81894020
H 1 2 4 1.092040240756 101.53420174 125.42143752
H 1 2 5 1.096987072134 99.69880539 114.14569280
H 3 1 2 0.973002271639 95.56167334 201.18352706
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.835715430482 0.00000000 0.00000000
O 1 2 0 4.623126373028 157.22747560 0.00000000
H 1 2 3 2.107985578583 120.88074042 348.81894020
H 1 2 4 2.063656982251 101.53420174 125.42143752
H 1 2 5 2.073005138785 99.69880539 114.14569280
H 3 1 2 1.838707821082 95.56167334 201.18352706
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.054787294874 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.302e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32656
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.271 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4126
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8873
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20144
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.261 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -575.52565745 -575.5256574463 0.003158 0.003158 0.009914 0.000625
*** Restarting incremental Fock matrix formation ***
1 -575.52601952 -0.0003620689 0.001068 0.005960 0.008357 0.000472
2 -575.52608066 -0.0000611488 0.000492 0.002081 0.005824 0.000271
3 -575.52607011 0.0000105536 0.001160 0.001540 0.002832 0.000141
4 -575.52608475 -0.0000146406 0.000095 0.000228 0.000485 0.000024
5 -575.52608478 -0.0000000262 0.000118 0.000145 0.000299 0.000013
6 -575.52608492 -0.0000001391 0.000018 0.000037 0.000053 0.000003
7 -575.52608492 0.0000000012 0.000019 0.000019 0.000034 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
Old exchange energy = -8.505829569 Eh
New exchange energy = -8.505831394 Eh
Exchange energy change after final integration = -0.000001826 Eh
Total energy after final integration = -575.526086745 Eh
Final COS-X integration done in = 0.830 sec
Total Energy : -575.52608675 Eh -15660.86100 eV
Last Energy change ... -4.6480e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526086745325
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.012031533 0.003308470 0.003310394
2 Cl : -0.004715590 -0.000513335 0.000268837
3 O : -0.006682789 0.000111074 -0.002780006
4 H : 0.000775248 -0.000372959 -0.001268931
5 H : -0.001297677 -0.001837199 -0.001724795
6 H : -0.001657870 0.000649110 -0.000416337
7 H : 0.001491722 -0.001383771 0.002518648
Difference to translation invariance:
: -0.0000554243 -0.0000386110 -0.0000921901
Difference to rotation invariance:
: -0.0002419907 -0.0004928404 0.0004397114
Norm of the cartesian gradient ... 0.0163048096
RMS gradient ... 0.0035580011
MAX gradient ... 0.0120315328
-------
TIMINGS
-------
Total SCF gradient time ... 2.241 sec
One electron gradient .... 0.029 sec ( 1.3%)
RI-J Coulomb gradient .... 0.173 sec ( 7.7%)
COSX gradient .... 1.068 sec ( 47.6%)
XC gradient .... 0.784 sec ( 35.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526086745 Eh
Current gradient norm .... 0.016304810 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.015619172 0.049894681 0.182160065 0.198614663 0.214387213
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01561917 and components:
1. 0.36014325
2. -0.41088484
3. -0.14222258
4. -0.02724540
5. -0.01201679
6. 0.00407303
7. -0.23167670
8. -0.04680749
9. -0.16416415
10. 0.58553368
11. -0.07963305
12. -0.07139381
13. 0.03204635
14. 0.01548939
15. 0.20826559
16. 0.25005641
17. 0.16074875
18. 0.15498250
19. 0.29361104
Lambda that maximizes along the TS mode: 0.00054733
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00030061 step = 0.00030061
In cycle 2: lambdaN = -0.00030061 step = 0.00000000
Lambda that minimizes along all other modes: -0.00030061
The final length of the internal step .... 0.1877
Converting the step to cartesian space:
Initial RMS(Int)= 0.0430722297
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0577404679 RMS(Int)= 0.0429208819
Iter 1: RMS(Cart)= 0.0016794026 RMS(Int)= 0.0018989257
Iter 2: RMS(Cart)= 0.0001284879 RMS(Int)= 0.0001095189
Iter 3: RMS(Cart)= 0.0000094410 RMS(Int)= 0.0000109366
Iter 4: RMS(Cart)= 0.0000007523 RMS(Int)= 0.0000006891
Iter 5: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000674
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002674568 0.0000050000 NO
RMS gradient 0.0021775999 0.0001000000 NO
MAX gradient 0.0053313144 0.0003000000 NO
RMS step 0.0430722297 0.0020000000 NO
MAX step 0.1167504243 0.0040000000 NO
........................................................
Max(Bonds) 0.0366 Max(Angles) 6.69
Max(Dihed) 3.20 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0298 0.004641 0.0271 2.0569 0.36
2. B(O 2,C 0) 2.4465 -0.005331 -0.0366 2.4098 0.41
3. B(H 3,C 0) 1.1155 0.000100 -0.0150 1.1005
4. B(H 4,C 0) 1.0920 -0.000190 -0.0026 1.0895
5. B(H 5,C 0) 1.0970 0.000021 -0.0018 1.0952
6. B(H 6,O 2) 0.9730 -0.000144 0.0004 0.9734
7. A(Cl 1,C 0,H 3) 120.88 0.002032 -2.98 117.90
8. A(Cl 1,C 0,H 4) 101.53 -0.001661 -0.17 101.37
9. A(O 2,C 0,H 4) 88.36 0.000544 -1.96 86.40
10. A(O 2,C 0,H 3) 36.95 -0.000770 6.69 43.64 0.59
11. A(Cl 1,C 0,H 5) 99.70 -0.001456 -0.54 99.16
12. A(O 2,C 0,H 5) 95.63 0.001875 -1.21 94.41
13. A(H 3,C 0,H 5) 110.00 -0.000371 0.44 110.44
14. A(H 4,C 0,H 5) 111.19 -0.000849 0.20 111.39
15. A(H 3,C 0,H 4) 112.63 0.001783 1.19 113.82
16. A(C 0,O 2,H 6) 95.56 0.002202 2.21 97.77 0.25
17. D(H 6,O 2,C 0,H 4) 84.54 -0.003337 2.65 87.18
18. D(H 6,O 2,C 0,H 5) -26.59 -0.002549 2.37 -24.23
19. D(H 6,O 2,C 0,H 3) -142.74 0.000368 3.20 -139.55 0.29
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 33 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.167023 1.103557 -0.113589
Cl -5.212724 1.247372 0.044813
O -0.832001 1.687801 0.002596
H -2.575929 2.029183 -0.043129
H -2.940880 0.363527 0.653303
H -3.096989 0.676856 -1.119813
H -0.501625 1.039063 -0.643611
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.984806 2.085421 -0.214652
1 Cl 17.0000 0 35.453 -9.850620 2.357192 0.084683
2 O 8.0000 0 15.999 -1.572254 3.189483 0.004906
3 H 1.0000 0 1.008 -4.867801 3.834600 -0.081501
4 H 1.0000 0 1.008 -5.557457 0.686966 1.234563
5 H 1.0000 0 1.008 -5.852461 1.279072 -2.116139
6 H 1.0000 0 1.008 -0.947933 1.963545 -1.216248
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.056858448692 0.00000000 0.00000000
O 1 2 0 2.409806420923 160.56951545 0.00000000
H 1 2 3 1.100517468418 118.06367172 345.17686407
H 1 2 4 1.089453653117 101.52132295 126.04106161
H 1 2 5 1.095200851883 99.29951249 114.50586783
H 3 1 2 0.973443637043 97.77465246 201.00837351
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.886899164270 0.00000000 0.00000000
O 1 2 0 4.553874171310 160.56951545 0.00000000
H 1 2 3 2.079676620906 118.06367172 345.17686407
H 1 2 4 2.058769039991 101.52132295 126.04106161
H 1 2 5 2.069629671696 99.29951249 114.50586783
H 3 1 2 1.839541880820 97.77465246 201.00837351
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1532
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.767675213452 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.333e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32654
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.252 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4130
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8876
Total number of batches ... 143
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20144
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.248 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5240020769 0.000000000000 0.00700671 0.00042399 0.0143924 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52455835 -0.0005562735 0.002204 0.002204 0.024560 0.001483
*** Restarting incremental Fock matrix formation ***
2 -575.52611619 -0.0015578359 0.001832 0.005504 0.015300 0.000748
3 -575.52618983 -0.0000736464 0.001994 0.010577 0.008622 0.000536
4 -575.52617593 0.0000139001 0.002227 0.006469 0.006611 0.000372
5 -575.52622830 -0.0000523629 0.000131 0.000347 0.000327 0.000024
6 -575.52622839 -0.0000000976 0.000174 0.000228 0.000302 0.000014
7 -575.52622862 -0.0000002256 0.000037 0.000047 0.000082 0.000005
8 -575.52622863 -0.0000000129 0.000024 0.000015 0.000027 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.505073744 Eh
New exchange energy = -8.505059181 Eh
Exchange energy change after final integration = 0.000014563 Eh
Total energy after final integration = -575.526214076 Eh
Final COS-X integration done in = 0.867 sec
Total Energy : -575.52621408 Eh -15660.86447 eV
Last Energy change ... -7.7598e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526214076135
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.007629891 0.004733426 0.005036217
2 Cl : -0.004026085 -0.000684001 0.000189665
3 O : -0.004895630 0.001943818 -0.001965969
4 H : 0.002611691 -0.002028955 -0.002685004
5 H : -0.001148241 -0.002846442 -0.002642710
6 H : -0.001387041 0.000173118 -0.000294322
7 H : 0.001123615 -0.001385931 0.002274014
Difference to translation invariance:
: -0.0000917998 -0.0000949676 -0.0000881087
Difference to rotation invariance:
: -0.0002495271 -0.0004701966 0.0008842693
Norm of the cartesian gradient ... 0.0141157456
RMS gradient ... 0.0030803082
MAX gradient ... 0.0076298913
-------
TIMINGS
-------
Total SCF gradient time ... 2.252 sec
One electron gradient .... 0.021 sec ( 0.9%)
RI-J Coulomb gradient .... 0.185 sec ( 8.2%)
COSX gradient .... 1.056 sec ( 46.9%)
XC gradient .... 0.785 sec ( 34.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526214076 Eh
Current gradient norm .... 0.014115746 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.021806803 0.049700276 0.178477455 0.198603981 0.214479054
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02180680 and components:
1. 0.26358106
2. -0.37414019
3. -0.13581872
4. -0.02522128
5. -0.01840156
6. 0.00476622
7. -0.26438353
8. -0.01588214
9. -0.22024645
10. 0.62412571
11. -0.04794894
12. -0.11963591
13. 0.06835275
14. 0.06198998
15. 0.14571129
16. 0.20916245
17. 0.25998006
18. 0.21180895
19. 0.24565748
Lambda that maximizes along the TS mode: 0.00035362
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00040632 step = 0.00040632
In cycle 2: lambdaN = -0.00040632 step = 0.00000000
Lambda that minimizes along all other modes: -0.00040632
The final length of the internal step .... 0.1343
Converting the step to cartesian space:
Initial RMS(Int)= 0.0308107690
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0369745003 RMS(Int)= 0.0306781067
Iter 1: RMS(Cart)= 0.0008602008 RMS(Int)= 0.0008187465
Iter 2: RMS(Cart)= 0.0000350042 RMS(Int)= 0.0000326232
Iter 3: RMS(Cart)= 0.0000019058 RMS(Int)= 0.0000018608
Iter 4: RMS(Cart)= 0.0000000867 RMS(Int)= 0.0000000958
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001273308 0.0000050000 NO
RMS gradient 0.0024234292 0.0001000000 NO
MAX gradient 0.0047107436 0.0003000000 NO
RMS step 0.0308107690 0.0020000000 NO
MAX step 0.0687868729 0.0040000000 NO
........................................................
Max(Bonds) 0.0294 Max(Angles) 3.94
Max(Dihed) 2.14 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0569 0.003960 -0.0289 2.0279 0.26
2. B(O 2,C 0) 2.4098 -0.003476 0.0294 2.4392 0.37
3. B(H 3,C 0) 1.1005 -0.000454 0.0102 1.1107
4. B(H 4,C 0) 1.0895 -0.000165 0.0020 1.0914
5. B(H 5,C 0) 1.0952 0.000096 0.0006 1.0958
6. B(H 6,O 2) 0.9734 -0.000206 -0.0003 0.9732
7. A(Cl 1,C 0,H 3) 118.06 0.002845 1.49 119.55 0.26
8. A(Cl 1,C 0,H 4) 101.52 -0.000790 0.36 101.88
9. A(O 2,C 0,H 4) 85.96 0.001561 1.41 87.37
10. A(O 2,C 0,H 3) 43.33 -0.004711 -3.94 39.39 0.62
11. A(Cl 1,C 0,H 5) 99.30 -0.000686 0.61 99.91
12. A(O 2,C 0,H 5) 94.40 0.003192 0.30 94.71
13. A(H 3,C 0,H 5) 110.62 -0.001428 -0.33 110.29
14. A(H 4,C 0,H 5) 111.64 -0.002139 -0.23 111.41
15. A(H 3,C 0,H 4) 114.50 0.001807 -2.61 111.90
16. A(C 0,O 2,H 6) 97.77 0.001674 -2.07 95.71
17. D(H 6,O 2,C 0,H 4) 87.31 -0.004408 -0.93 86.38 0.26
18. D(H 6,O 2,C 0,H 5) -24.12 -0.002201 -1.01 -25.13
19. D(H 6,O 2,C 0,H 3) -139.78 0.001605 -2.14 -141.92
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 34 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.180896 1.088517 -0.116976
Cl -5.193964 1.275947 0.041055
O -0.829506 1.727049 -0.003491
H -2.536761 1.989552 -0.033793
H -2.960797 0.349052 0.655026
H -3.108003 0.657268 -1.121714
H -0.517243 1.059976 -0.639537
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.011023 2.056998 -0.221052
1 Cl 17.0000 0 35.453 -9.815169 2.411191 0.077582
2 O 8.0000 0 15.999 -1.567538 3.263649 -0.006597
3 H 1.0000 0 1.008 -4.793784 3.759708 -0.063859
4 H 1.0000 0 1.008 -5.595096 0.659612 1.237819
5 H 1.0000 0 1.008 -5.873274 1.242056 -2.119733
6 H 1.0000 0 1.008 -0.977448 2.003065 -1.208549
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.027940956423 0.00000000 0.00000000
O 1 2 0 2.439188354925 158.29722072 0.00000000
H 1 2 3 1.110717301082 119.66060097 348.70539915
H 1 2 4 1.091438487545 101.98641075 124.58225375
H 1 2 5 1.095805134254 100.01208849 114.83563600
H 3 1 2 0.973163981317 95.70882801 202.32233628
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.832253023401 0.00000000 0.00000000
O 1 2 0 4.609397979858 158.29722072 0.00000000
H 1 2 3 2.098951511252 119.66060097 348.70539915
H 1 2 4 2.062519833482 101.98641075 124.58225375
H 1 2 5 2.070771599885 100.01208849 114.83563600
H 3 1 2 1.839013408086 95.70882801 202.32233628
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.127992013525 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.306e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32651
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4664
Time for grid setup = 0.256 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4130
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8874
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20140
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.258 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5253476790 0.000000000000 0.00461046 0.00029079 0.0085639 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52560295 -0.0002552709 0.001572 0.001572 0.016487 0.001021
*** Restarting incremental Fock matrix formation ***
2 -575.52632821 -0.0007252627 0.001031 0.003930 0.009746 0.000470
3 -575.52637586 -0.0000476490 0.000374 0.001323 0.003444 0.000167
4 -575.52637497 0.0000008946 0.000672 0.000670 0.000943 0.000059
5 -575.52637849 -0.0000035220 0.000157 0.000849 0.000794 0.000042
6 -575.52637801 0.0000004838 0.000250 0.000536 0.000582 0.000028
7 -575.52637875 -0.0000007449 0.000024 0.000035 0.000113 0.000006
8 -575.52637875 -0.0000000032 0.000017 0.000018 0.000046 0.000003
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.506046886 Eh
New exchange energy = -8.506043779 Eh
Exchange energy change after final integration = 0.000003107 Eh
Total energy after final integration = -575.526375652 Eh
Final COS-X integration done in = 0.882 sec
Total Energy : -575.52637565 Eh -15660.86886 eV
Last Energy change ... -6.0786e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526375651955
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.2 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.009576529 0.002487365 0.002186300
2 Cl : -0.003789211 -0.000405372 0.000180869
3 O : -0.006197974 0.000749631 -0.002727034
4 H : 0.001597102 -0.000366128 -0.000439354
5 H : -0.000918933 -0.001561053 -0.001470195
6 H : -0.001631587 0.000487285 -0.000259791
7 H : 0.001296817 -0.001446722 0.002433596
Difference to translation invariance:
: -0.0000672571 -0.0000549949 -0.0000956084
Difference to rotation invariance:
: -0.0002567507 -0.0005549297 0.0005896693
Norm of the cartesian gradient ... 0.0135878719
RMS gradient ... 0.0029651167
MAX gradient ... 0.0095765291
-------
TIMINGS
-------
Total SCF gradient time ... 2.360 sec
One electron gradient .... 0.027 sec ( 1.2%)
RI-J Coulomb gradient .... 0.184 sec ( 7.8%)
COSX gradient .... 1.151 sec ( 48.8%)
XC gradient .... 0.798 sec ( 33.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526375652 Eh
Current gradient norm .... 0.013587872 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.016955229 0.049043310 0.165447278 0.198632273 0.214488198
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01695523 and components:
1. 0.36073561
2. -0.43974570
3. -0.11586668
4. -0.02624741
5. -0.01266888
6. 0.00344875
7. -0.23008498
8. -0.05761957
9. -0.16940009
10. 0.58966006
11. -0.08837287
12. -0.06184814
13. 0.04386212
14. 0.02969908
15. 0.19238014
16. 0.26595079
17. 0.15984981
18. 0.13030370
19. 0.25463859
Lambda that maximizes along the TS mode: 0.00014119
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00027659 step = 0.00027659
In cycle 2: lambdaN = -0.00027659 step = 0.00000000
Lambda that minimizes along all other modes: -0.00027659
The final length of the internal step .... 0.0987
Converting the step to cartesian space:
Initial RMS(Int)= 0.0226378189
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0330420913 RMS(Int)= 0.0224575213
Iter 1: RMS(Cart)= 0.0004781302 RMS(Int)= 0.0005582691
Iter 2: RMS(Cart)= 0.0000189181 RMS(Int)= 0.0000167927
Iter 3: RMS(Cart)= 0.0000007546 RMS(Int)= 0.0000008808
Iter 4: RMS(Cart)= 0.0000000327 RMS(Int)= 0.0000000300
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001615758 0.0000050000 NO
RMS gradient 0.0019521304 0.0001000000 NO
MAX gradient 0.0049013276 0.0003000000 NO
RMS step 0.0226378189 0.0020000000 NO
MAX step 0.0647786296 0.0040000000 NO
........................................................
Max(Bonds) 0.0177 Max(Angles) 3.71
Max(Dihed) 1.75 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0279 0.003731 0.0092 2.0371 0.36
2. B(O 2,C 0) 2.4392 -0.004901 -0.0177 2.4215 0.44
3. B(H 3,C 0) 1.1107 0.000612 -0.0071 1.1036
4. B(H 4,C 0) 1.0914 -0.000162 -0.0012 1.0903
5. B(H 5,C 0) 1.0958 -0.000080 -0.0011 1.0947
6. B(H 6,O 2) 0.9732 -0.000183 0.0002 0.9734
7. A(Cl 1,C 0,H 3) 119.66 0.001696 -1.60 118.06
8. A(Cl 1,C 0,H 4) 101.99 -0.001096 0.01 102.00
9. A(O 2,C 0,H 4) 87.14 0.000851 -1.22 85.91
10. A(O 2,C 0,H 3) 39.20 -0.002052 3.71 42.92 0.59
11. A(Cl 1,C 0,H 5) 100.01 -0.001001 -0.16 99.85
12. A(O 2,C 0,H 5) 94.68 0.002206 -0.93 93.75
13. A(H 3,C 0,H 5) 110.45 -0.000160 0.23 110.68
14. A(H 4,C 0,H 5) 111.62 -0.000752 0.19 111.81
15. A(H 3,C 0,H 4) 112.31 0.000985 -0.02 112.30
16. A(C 0,O 2,H 6) 95.71 0.001866 0.90 96.60 0.27
17. D(H 6,O 2,C 0,H 4) 86.43 -0.002999 1.75 88.19
18. D(H 6,O 2,C 0,H 5) -25.04 -0.002255 1.40 -23.65
19. D(H 6,O 2,C 0,H 3) -142.06 -0.000138 1.42 -140.63 0.25
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 35 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.174347 1.099180 -0.114914
Cl -5.200243 1.251798 0.034539
O -0.829392 1.692022 0.000545
H -2.574139 2.021156 -0.026863
H -2.941911 0.368386 0.660064
H -3.089938 0.673072 -1.119747
H -0.517201 1.041746 -0.653054
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -5.998646 2.077149 -0.217156
1 Cl 17.0000 0 35.453 -9.827034 2.365556 0.065269
2 O 8.0000 0 15.999 -1.567324 3.197459 0.001030
3 H 1.0000 0 1.008 -4.864419 3.819431 -0.050764
4 H 1.0000 0 1.008 -5.559406 0.696149 1.247340
5 H 1.0000 0 1.008 -5.839136 1.271921 -2.116014
6 H 1.0000 0 1.008 -0.977368 1.968615 -1.234093
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.037126146358 0.00000000 0.00000000
O 1 2 0 2.421488053994 160.25668336 0.00000000
H 1 2 3 1.103649051289 118.19030969 347.20757570
H 1 2 4 1.090264270496 102.12735577 124.37629459
H 1 2 5 1.094706333952 99.97302504 115.29938155
H 3 1 2 0.973403832769 96.60447711 202.50538849
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.849610516867 0.00000000 0.00000000
O 1 2 0 4.575949258611 160.25668336 0.00000000
H 1 2 3 2.085594454898 118.19030969 347.20757570
H 1 2 4 2.060300884838 102.12735577 124.37629459
H 1 2 5 2.068695168238 99.97302504 115.29938155
H 3 1 2 1.839466661643 96.60447711 202.50538849
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.057421930101 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.318e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32653
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.278 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4129
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8879
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20139
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.259 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5259733108 0.000000000000 0.00370405 0.00023040 0.0084698 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52613661 -0.0001633012 0.001063 0.001063 0.012937 0.000802
*** Restarting incremental Fock matrix formation ***
2 -575.52659419 -0.0004575803 0.000982 0.002952 0.007898 0.000386
3 -575.52661805 -0.0000238590 0.000915 0.005370 0.004442 0.000276
4 -575.52661036 0.0000076914 0.001237 0.003356 0.003115 0.000188
5 -575.52662606 -0.0000157041 0.000047 0.000080 0.000158 0.000009
6 -575.52662610 -0.0000000321 0.000036 0.000058 0.000080 0.000004
7 -575.52662611 -0.0000000159 0.000016 0.000026 0.000034 0.000002
8 -575.52662611 -0.0000000003 0.000009 0.000009 0.000016 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.505838766 Eh
New exchange energy = -8.505827275 Eh
Exchange energy change after final integration = 0.000011491 Eh
Total energy after final integration = -575.526614623 Eh
Final COS-X integration done in = 0.839 sec
Total Energy : -575.52661462 Eh -15660.87537 eV
Last Energy change ... -1.6831e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526614623221
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.006686806 0.002718173 0.002283099
2 Cl : -0.003093622 -0.000531614 0.000107901
3 O : -0.005232803 0.001653165 -0.002332062
4 H : 0.002733528 -0.000971010 -0.000596013
5 H : -0.000734005 -0.001738931 -0.001564254
6 H : -0.001522773 0.000230875 -0.000246261
7 H : 0.001083436 -0.001449472 0.002257658
Difference to translation invariance:
: -0.0000794326 -0.0000888139 -0.0000899323
Difference to rotation invariance:
: -0.0002504843 -0.0005547758 0.0008219062
Norm of the cartesian gradient ... 0.0113277204
RMS gradient ... 0.0024719112
MAX gradient ... 0.0066868063
-------
TIMINGS
-------
Total SCF gradient time ... 2.345 sec
One electron gradient .... 0.028 sec ( 1.2%)
RI-J Coulomb gradient .... 0.195 sec ( 8.3%)
COSX gradient .... 1.110 sec ( 47.3%)
XC gradient .... 0.829 sec ( 35.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526614623 Eh
Current gradient norm .... 0.011327720 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.022007834 0.047475066 0.150332566 0.198568140 0.214515589
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02200783 and components:
1. 0.20495820
2. -0.33755320
3. -0.13454062
4. -0.02415048
5. -0.02220468
6. 0.00521892
7. -0.27177094
8. -0.00050525
9. -0.24946344
10. 0.64545581
11. -0.02908204
12. -0.15832724
13. 0.08933922
14. 0.08757797
15. 0.11325810
16. 0.17447204
17. 0.30035121
18. 0.22556347
19. 0.21498385
Lambda that maximizes along the TS mode: 0.00045677
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00028201 step = 0.00028201
In cycle 2: lambdaN = -0.00028201 step = 0.00000000
Lambda that minimizes along all other modes: -0.00028201
The final length of the internal step .... 0.1488
Converting the step to cartesian space:
Initial RMS(Int)= 0.0341307085
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0453567310 RMS(Int)= 0.0340147636
Iter 1: RMS(Cart)= 0.0010762890 RMS(Int)= 0.0011671395
Iter 2: RMS(Cart)= 0.0000617114 RMS(Int)= 0.0000559582
Iter 3: RMS(Cart)= 0.0000037707 RMS(Int)= 0.0000040112
Iter 4: RMS(Cart)= 0.0000002318 RMS(Int)= 0.0000002369
Iter 5: RMS(Cart)= 0.0000000159 RMS(Int)= 0.0000000154
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002389713 0.0000050000 NO
RMS gradient 0.0019699525 0.0001000000 NO
MAX gradient 0.0039891705 0.0003000000 NO
RMS step 0.0341307085 0.0020000000 NO
MAX step 0.0863032843 0.0040000000 NO
........................................................
Max(Bonds) 0.0318 Max(Angles) 4.94
Max(Dihed) 1.95 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0371 0.003036 -0.0266 2.0105
2. B(O 2,C 0) 2.4215 -0.003948 0.0318 2.4533 0.34
3. B(H 3,C 0) 1.1036 0.000649 0.0098 1.1135
4. B(H 4,C 0) 1.0903 -0.000101 0.0021 1.0924
5. B(H 5,C 0) 1.0947 -0.000000 0.0012 1.0959
6. B(H 6,O 2) 0.9734 -0.000200 -0.0003 0.9731
7. A(Cl 1,C 0,H 3) 118.19 0.002128 2.01 120.20 0.27
8. A(Cl 1,C 0,H 4) 102.13 -0.000694 0.35 102.47
9. A(O 2,C 0,H 4) 85.63 0.001293 1.78 87.40
10. A(O 2,C 0,H 3) 42.69 -0.003989 -4.94 37.75 0.65
11. A(Cl 1,C 0,H 5) 99.97 -0.000635 0.60 100.58
12. A(O 2,C 0,H 5) 93.69 0.002738 0.63 94.32
13. A(H 3,C 0,H 5) 110.88 -0.000455 -0.79 110.10
14. A(H 4,C 0,H 5) 112.03 -0.001102 -0.67 111.36
15. A(H 3,C 0,H 4) 112.79 0.000561 -2.19 110.60
16. A(C 0,O 2,H 6) 96.60 0.001543 -2.16 94.45
17. D(H 6,O 2,C 0,H 4) 88.26 -0.003165 -1.68 86.58 0.30
18. D(H 6,O 2,C 0,H 5) -23.58 -0.001955 -1.29 -24.87
19. D(H 6,O 2,C 0,H 3) -140.77 0.000065 -1.95 -142.71
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 36 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.188864 1.083024 -0.117595
Cl -5.183085 1.287979 0.035144
O -0.828044 1.740547 -0.004802
H -2.524055 1.971548 -0.026125
H -2.965464 0.346531 0.657602
H -3.105709 0.649364 -1.120622
H -0.531949 1.068369 -0.643032
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.026080 2.046618 -0.222222
1 Cl 17.0000 0 35.453 -9.794611 2.433927 0.066413
2 O 8.0000 0 15.999 -1.564776 3.289157 -0.009074
3 H 1.0000 0 1.008 -4.769773 3.725686 -0.049369
4 H 1.0000 0 1.008 -5.603914 0.654848 1.242687
5 H 1.0000 0 1.008 -5.868940 1.227120 -2.117669
6 H 1.0000 0 1.008 -1.005239 2.018924 -1.215155
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.010535287008 0.00000000 0.00000000
O 1 2 0 2.453270005218 157.47197744 0.00000000
H 1 2 3 1.113469162057 120.30673573 350.34565003
H 1 2 4 1.092364288842 102.57221978 123.69353957
H 1 2 5 1.095919067533 100.66868976 115.14064541
H 3 1 2 0.973053954362 94.44628605 203.43841109
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.799361075031 0.00000000 0.00000000
O 1 2 0 4.636008442425 157.47197744 0.00000000
H 1 2 3 2.104151774855 120.30673573 350.34565003
H 1 2 4 2.064269344387 102.57221978 123.69353957
H 1 2 5 2.070986902580 100.66868976 115.14064541
H 3 1 2 1.838805487273 94.44628605 203.43841109
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.377986531615 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.286e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32653
Total number of batches ... 513
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.259 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4127
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8868
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20139
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.247 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5252437689 0.000000000000 0.00568050 0.00034258 0.0112194 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52559496 -0.0003511863 0.001769 0.001769 0.020283 0.001210
*** Restarting incremental Fock matrix formation ***
2 -575.52659641 -0.0010014518 0.001306 0.004605 0.011751 0.000566
3 -575.52666458 -0.0000681704 0.000368 0.001305 0.003692 0.000178
4 -575.52666467 -0.0000000975 0.000716 0.000795 0.000932 0.000051
5 -575.52666801 -0.0000033382 0.000092 0.000581 0.000419 0.000029
6 -575.52666785 0.0000001603 0.000182 0.000399 0.000350 0.000020
7 -575.52666815 -0.0000002960 0.000031 0.000060 0.000220 0.000010
8 -575.52666815 -0.0000000047 0.000028 0.000033 0.000086 0.000005
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.506824420 Eh
New exchange energy = -8.506824916 Eh
Exchange energy change after final integration = -0.000000496 Eh
Total energy after final integration = -575.526668665 Eh
Final COS-X integration done in = 0.889 sec
Total Energy : -575.52666867 Eh -15660.87684 eV
Last Energy change ... -1.5901e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3808e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 7 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526668665374
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.009892102 0.002579949 0.000794933
2 Cl : -0.003536498 -0.000240116 0.000151446
3 O : -0.006548639 0.000241037 -0.003063622
4 H : 0.000581729 -0.001001906 0.000686128
5 H : -0.000370591 -0.000802047 -0.000977585
6 H : -0.001379332 0.000641278 -0.000136703
7 H : 0.001318184 -0.001448356 0.002449358
Difference to translation invariance:
: -0.0000430451 -0.0000301604 -0.0000960437
Difference to rotation invariance:
: -0.0002510313 -0.0006097022 0.0004018396
Norm of the cartesian gradient ... 0.0136298992
RMS gradient ... 0.0029742878
MAX gradient ... 0.0098921018
-------
TIMINGS
-------
Total SCF gradient time ... 2.289 sec
One electron gradient .... 0.026 sec ( 1.2%)
RI-J Coulomb gradient .... 0.175 sec ( 7.6%)
COSX gradient .... 1.071 sec ( 46.8%)
XC gradient .... 0.822 sec ( 35.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526668665 Eh
Current gradient norm .... 0.013629899 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.022597634 0.046534585 0.143028599 0.198557780 0.214550561
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02259763 and components:
1. 0.30582524
2. -0.41810800
3. -0.13284975
4. -0.02590345
5. -0.01808760
6. 0.00344804
7. -0.24062962
8. -0.03749990
9. -0.21514466
10. 0.62741963
11. -0.06709250
12. -0.11456790
13. 0.06979637
14. 0.06265108
15. 0.14434167
16. 0.23616823
17. 0.20905850
18. 0.14630051
19. 0.21354836
Lambda that maximizes along the TS mode: 0.00012756
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00025538 step = 0.00025538
In cycle 2: lambdaN = -0.00025538 step = 0.00000000
Lambda that minimizes along all other modes: -0.00025538
The final length of the internal step .... 0.0847
Converting the step to cartesian space:
Initial RMS(Int)= 0.0194375199
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0297505158 RMS(Int)= 0.0193342199
Iter 1: RMS(Cart)= 0.0003757913 RMS(Int)= 0.0004385353
Iter 2: RMS(Cart)= 0.0000123301 RMS(Int)= 0.0000115330
Iter 3: RMS(Cart)= 0.0000004284 RMS(Int)= 0.0000005061
Iter 4: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000148
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000540422 0.0000050000 NO
RMS gradient 0.0018111264 0.0001000000 NO
MAX gradient 0.0053745635 0.0003000000 NO
RMS step 0.0194375199 0.0020000000 NO
MAX step 0.0551775615 0.0040000000 NO
........................................................
Max(Bonds) 0.0112 Max(Angles) 3.16
Max(Dihed) 1.84 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0105 0.003491 0.0026 2.0131 0.31
2. B(O 2,C 0) 2.4533 -0.005375 -0.0112 2.4421 0.42
3. B(H 3,C 0) 1.1135 -0.000385 -0.0054 1.1080
4. B(H 4,C 0) 1.0924 -0.000221 -0.0009 1.0915
5. B(H 5,C 0) 1.0959 -0.000250 -0.0011 1.0948
6. B(H 6,O 2) 0.9731 -0.000203 0.0003 0.9733
7. A(Cl 1,C 0,H 3) 120.31 0.001326 -1.41 118.90
8. A(Cl 1,C 0,H 4) 102.57 -0.000855 0.18 102.75
9. A(O 2,C 0,H 4) 87.21 0.000244 -1.23 85.98
10. A(O 2,C 0,H 3) 37.61 -0.001090 3.16 40.77 0.63
11. A(Cl 1,C 0,H 5) 100.67 -0.000848 0.06 100.72
12. A(O 2,C 0,H 5) 94.31 0.001453 -1.08 93.23
13. A(H 3,C 0,H 5) 110.22 0.000228 0.29 110.51
14. A(H 4,C 0,H 5) 111.54 -0.000232 0.28 111.82
15. A(H 3,C 0,H 4) 110.95 0.000207 -0.25 110.71
16. A(C 0,O 2,H 6) 94.45 0.001864 0.39 94.84
17. D(H 6,O 2,C 0,H 4) 86.62 -0.002319 1.84 88.46
18. D(H 6,O 2,C 0,H 5) -24.79 -0.002068 1.42 -23.37
19. D(H 6,O 2,C 0,H 3) -142.84 -0.001049 1.09 -141.75
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 37 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.185173 1.091254 -0.115734
Cl -5.185531 1.267032 0.026539
O -0.825542 1.710139 -0.001438
H -2.557773 1.999054 -0.015786
H -2.949408 0.364398 0.663669
H -3.087423 0.662883 -1.118487
H -0.536320 1.052601 -0.658193
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.019104 2.062171 -0.218705
1 Cl 17.0000 0 35.453 -9.799234 2.394343 0.050152
2 O 8.0000 0 15.999 -1.560048 3.231694 -0.002717
3 H 1.0000 0 1.008 -4.833490 3.777664 -0.029832
4 H 1.0000 0 1.008 -5.573574 0.688612 1.254152
5 H 1.0000 0 1.008 -5.834384 1.252667 -2.113634
6 H 1.0000 0 1.008 -1.013497 1.989128 -1.243805
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 2.013100231677 0.00000000 0.00000000
O 1 2 0 2.442118097936 159.17518575 0.00000000
H 1 2 3 1.108025415209 118.99512666 349.64429132
H 1 2 4 1.091500127482 102.84498650 123.17490957
H 1 2 5 1.094792472300 100.81382749 115.73958045
H 3 1 2 0.973310034173 94.83764406 204.19552466
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.804208118003 0.00000000 0.00000000
O 1 2 0 4.614934391792 159.17518575 0.00000000
H 1 2 3 2.093864584169 118.99512666 349.64429132
H 1 2 4 2.062636316081 102.84498650 123.17490957
H 1 2 5 2.068857946125 100.81382749 115.73958045
H 3 1 2 1.839289407984 94.83764406 204.19552466
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 502
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 62 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.379171652158 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.296e-02
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32655
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.268 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4127
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8871
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20140
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.264 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5263375810 0.000000000000 0.00307796 0.00020629 0.0076785 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52647021 -0.0001326298 0.001014 0.001014 0.010576 0.000707
*** Restarting incremental Fock matrix formation ***
2 -575.52683728 -0.0003670678 0.000888 0.002657 0.006489 0.000327
3 -575.52685364 -0.0000163620 0.000899 0.004652 0.003947 0.000239
4 -575.52685162 0.0000020217 0.000946 0.002736 0.002745 0.000160
5 -575.52686161 -0.0000099939 0.000055 0.000107 0.000192 0.000010
6 -575.52686163 -0.0000000160 0.000067 0.000090 0.000117 0.000006
7 -575.52686167 -0.0000000437 0.000017 0.000026 0.000045 0.000002
8 -575.52686167 -0.0000000024 0.000010 0.000008 0.000022 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.506771700 Eh
New exchange energy = -8.506765423 Eh
Exchange energy change after final integration = 0.000006277 Eh
Total energy after final integration = -575.526855399 Eh
Final COS-X integration done in = 1.025 sec
Total Energy : -575.52685540 Eh -15660.88192 eV
Last Energy change ... -1.0597e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526855398722
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.1 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.007000840 0.001876716 0.000209968
2 Cl : -0.002588776 -0.000313317 0.000065947
3 O : -0.005769503 0.001038070 -0.002789765
4 H : 0.001803300 -0.000803099 0.001055451
5 H : -0.000224242 -0.000752027 -0.000832987
6 H : -0.001371108 0.000418381 -0.000088588
7 H : 0.001100553 -0.001527445 0.002295548
Difference to translation invariance:
: -0.0000489354 -0.0000627208 -0.0000844251
Difference to rotation invariance:
: -0.0002234344 -0.0006248002 0.0006122995
Norm of the cartesian gradient ... 0.0108961890
RMS gradient ... 0.0023777434
MAX gradient ... 0.0070008397
-------
TIMINGS
-------
Total SCF gradient time ... 2.396 sec
One electron gradient .... 0.033 sec ( 1.4%)
RI-J Coulomb gradient .... 0.181 sec ( 7.6%)
COSX gradient .... 1.146 sec ( 47.8%)
XC gradient .... 0.840 sec ( 35.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526855399 Eh
Current gradient norm .... 0.010896189 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.019773076 0.043585494 0.124738968 0.198596702 0.214525550
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01977308 and components:
1. 0.15135284
2. -0.26142040
3. -0.15431147
4. -0.02382904
5. -0.02383202
6. 0.00606271
7. -0.27884518
8. 0.01461203
9. -0.26644451
10. 0.65609208
11. -0.00992925
12. -0.19215649
13. 0.09679501
14. 0.10063717
15. 0.10564396
16. 0.12583714
17. 0.33558098
18. 0.24936059
19. 0.21456636
Lambda that maximizes along the TS mode: 0.00027159
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00023638 step = 0.00023638
In cycle 2: lambdaN = -0.00023638 step = 0.00000000
Lambda that minimizes along all other modes: -0.00023638
The final length of the internal step .... 0.1243
Converting the step to cartesian space:
Initial RMS(Int)= 0.0285225418
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0398989832 RMS(Int)= 0.0284301368
Iter 1: RMS(Cart)= 0.0007875078 RMS(Int)= 0.0008905127
Iter 2: RMS(Cart)= 0.0000412706 RMS(Int)= 0.0000372009
Iter 3: RMS(Cart)= 0.0000021795 RMS(Int)= 0.0000023769
Iter 4: RMS(Cart)= 0.0000001197 RMS(Int)= 0.0000001206
Iter 5: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000070
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001867333 0.0000050000 NO
RMS gradient 0.0016703892 0.0001000000 NO
MAX gradient 0.0046458335 0.0003000000 NO
RMS step 0.0285225418 0.0020000000 NO
MAX step 0.0752959211 0.0040000000 NO
........................................................
Max(Bonds) 0.0247 Max(Angles) 4.31
Max(Dihed) 1.49 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 2.0131 0.002545 -0.0212 1.9919
2. B(O 2,C 0) 2.4421 -0.004646 0.0247 2.4668 0.26
3. B(H 3,C 0) 1.1080 0.000474 0.0095 1.1175
4. B(H 4,C 0) 1.0915 -0.000138 0.0018 1.0933
5. B(H 5,C 0) 1.0948 -0.000224 0.0012 1.0960
6. B(H 6,O 2) 0.9733 -0.000185 -0.0003 0.9730
7. A(Cl 1,C 0,H 3) 119.00 0.001405 1.77 120.76 0.28
8. A(Cl 1,C 0,H 4) 102.84 -0.000527 0.31 103.15
9. A(O 2,C 0,H 4) 85.79 0.000669 1.52 87.32 0.27
10. A(O 2,C 0,H 3) 40.63 -0.002494 -4.31 36.31 0.66
11. A(Cl 1,C 0,H 5) 100.81 -0.000552 0.50 101.32
12. A(O 2,C 0,H 5) 93.20 0.001840 0.63 93.82
13. A(H 3,C 0,H 5) 110.65 0.000255 -0.82 109.83
14. A(H 4,C 0,H 5) 111.97 -0.000311 -0.74 111.24
15. A(H 3,C 0,H 4) 111.03 -0.000349 -1.72 109.31
16. A(C 0,O 2,H 6) 94.84 0.001479 -1.73 93.10
17. D(H 6,O 2,C 0,H 4) 88.50 -0.002188 -1.49 87.01 0.34
18. D(H 6,O 2,C 0,H 5) -23.32 -0.001792 -0.99 -24.31
19. D(H 6,O 2,C 0,H 3) -141.83 -0.001245 -1.43 -143.26
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 38 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.196980 1.077855 -0.117855
Cl -5.171122 1.299263 0.028233
O -0.826703 1.751735 -0.004962
H -2.512827 1.955806 -0.018207
H -2.968938 0.344615 0.660387
H -3.101321 0.641522 -1.118713
H -0.549279 1.076564 -0.648313
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.041416 2.036850 -0.222713
1 Cl 17.0000 0 35.453 -9.772005 2.455251 0.053353
2 O 8.0000 0 15.999 -1.562243 3.310300 -0.009376
3 H 1.0000 0 1.008 -4.748555 3.695939 -0.034406
4 H 1.0000 0 1.008 -5.610481 0.651228 1.247950
5 H 1.0000 0 1.008 -5.860647 1.212300 -2.114062
6 H 1.0000 0 1.008 -1.037986 2.034411 -1.225135
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.991883850798 0.00000000 0.00000000
O 1 2 0 2.466793666404 156.72126967 0.00000000
H 1 2 3 1.117494563327 120.85713938 351.83527988
H 1 2 4 1.093299262697 103.24200880 122.84533868
H 1 2 5 1.096017766962 101.40406511 115.45506393
H 3 1 2 0.972996399958 93.10380847 204.71644704
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.764114968588 0.00000000 0.00000000
O 1 2 0 4.661564458395 156.72126967 0.00000000
H 1 2 3 2.111758680834 120.85713938 351.83527988
H 1 2 4 2.066036188915 103.24200880 122.84533868
H 1 2 5 2.071173417470 101.40406511 115.45506393
H 3 1 2 1.838696725212 93.10380847 204.71644704
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.658482668135 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.267e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32658
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4665
Time for grid setup = 0.273 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4127
Total number of batches ... 69
Average number of points per batch ... 59
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8866
Total number of batches ... 140
Average number of points per batch ... 63
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20140
Total number of batches ... 319
Average number of points per batch ... 63
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.248 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5259106382 0.000000000000 0.00507870 0.00029996 0.0099222 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52617747 -0.0002668292 0.001555 0.001555 0.017906 0.001061
*** Restarting incremental Fock matrix formation ***
2 -575.52693873 -0.0007612617 0.001215 0.003889 0.010361 0.000498
3 -575.52699119 -0.0000524621 0.000283 0.002250 0.002788 0.000147
4 -575.52699066 0.0000005312 0.000492 0.001229 0.001246 0.000070
5 -575.52699343 -0.0000027731 0.000135 0.000332 0.000872 0.000047
6 -575.52699329 0.0000001459 0.000238 0.000270 0.000312 0.000020
7 -575.52699376 -0.0000004707 0.000033 0.000048 0.000176 0.000008
8 -575.52699376 -0.0000000054 0.000021 0.000026 0.000071 0.000004
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.507594618 Eh
New exchange energy = -8.507596912 Eh
Exchange energy change after final integration = -0.000002294 Eh
Total energy after final integration = -575.526996066 Eh
Final COS-X integration done in = 1.062 sec
Total Energy : -575.52699607 Eh -15660.88575 eV
Last Energy change ... -9.3117e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 8 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.526996066340
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.3 sec)
COSX-gradient ... done ( 1.3 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.009326465 0.002107808 -0.000571647
2 Cl : -0.003043788 -0.000060819 0.000113707
3 O : -0.006793113 -0.000223060 -0.003364357
4 H : -0.000056248 -0.000993506 0.001832021
5 H : 0.000254787 -0.000121836 -0.000571368
6 H : -0.001035656 0.000768923 0.000037305
7 H : 0.001333218 -0.001480967 0.002433079
Difference to translation invariance:
: -0.0000143356 -0.0000034576 -0.0000912600
Difference to rotation invariance:
: -0.0002285392 -0.0006602800 0.0001898372
Norm of the cartesian gradient ... 0.0132233683
RMS gradient ... 0.0028855755
MAX gradient ... 0.0093264654
-------
TIMINGS
-------
Total SCF gradient time ... 2.758 sec
One electron gradient .... 0.047 sec ( 1.7%)
RI-J Coulomb gradient .... 0.257 sec ( 9.3%)
COSX gradient .... 1.284 sec ( 46.6%)
XC gradient .... 0.908 sec ( 32.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.526996066 Eh
Current gradient norm .... 0.013223368 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.024283091 0.041445995 0.116890280 0.198577919 0.214545737
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02428309 and components:
1. 0.28067276
2. -0.39180449
3. -0.15289516
4. -0.02612537
5. -0.02060052
6. 0.00353590
7. -0.23846794
8. -0.02586410
9. -0.24095372
10. 0.64931701
11. -0.05439992
12. -0.15243552
13. 0.07531552
14. 0.07327961
15. 0.12539063
16. 0.21569429
17. 0.21846088
18. 0.14298636
19. 0.19583960
Lambda that maximizes along the TS mode: 0.00023377
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00026708 step = 0.00026708
In cycle 2: lambdaN = -0.00026708 step = 0.00000000
Lambda that minimizes along all other modes: -0.00026708
The final length of the internal step .... 0.1082
Converting the step to cartesian space:
Initial RMS(Int)= 0.0248160820
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0391076138 RMS(Int)= 0.0247612667
Iter 1: RMS(Cart)= 0.0006438617 RMS(Int)= 0.0007469926
Iter 2: RMS(Cart)= 0.0000272819 RMS(Int)= 0.0000253799
Iter 3: RMS(Cart)= 0.0000012499 RMS(Int)= 0.0000014591
Iter 4: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000559
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001406676 0.0000050000 NO
RMS gradient 0.0017612465 0.0001000000 NO
MAX gradient 0.0057544619 0.0003000000 NO
RMS step 0.0248160820 0.0020000000 NO
MAX step 0.0704917157 0.0040000000 NO
........................................................
Max(Bonds) 0.0122 Max(Angles) 4.04
Max(Dihed) 2.36 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9919 0.003018 0.0032 1.9951 0.28
2. B(O 2,C 0) 2.4668 -0.005754 -0.0122 2.4545 0.39
3. B(H 3,C 0) 1.1175 -0.000647 -0.0081 1.1093
4. B(H 4,C 0) 1.0933 -0.000262 -0.0012 1.0921
5. B(H 5,C 0) 1.0960 -0.000447 -0.0014 1.0946
6. B(H 6,O 2) 0.9730 -0.000195 0.0003 0.9733
7. A(Cl 1,C 0,H 3) 120.86 0.000884 -1.73 119.13
8. A(Cl 1,C 0,H 4) 103.24 -0.000530 0.25 103.49
9. A(O 2,C 0,H 4) 87.15 -0.000448 -1.67 85.47
10. A(O 2,C 0,H 3) 36.20 -0.000059 4.04 40.24 0.65
11. A(Cl 1,C 0,H 5) 101.40 -0.000598 0.11 101.51
12. A(O 2,C 0,H 5) 93.82 0.000652 -1.49 92.33
13. A(H 3,C 0,H 5) 109.92 0.000561 0.40 110.32
14. A(H 4,C 0,H 5) 111.40 0.000165 0.42 111.82
15. A(H 3,C 0,H 4) 109.62 -0.000520 -0.07 109.54
16. A(C 0,O 2,H 6) 93.10 0.001832 0.37 93.48
17. D(H 6,O 2,C 0,H 4) 87.04 -0.001716 2.36 89.40
18. D(H 6,O 2,C 0,H 5) -24.23 -0.001840 1.80 -22.43
19. D(H 6,O 2,C 0,H 3) -143.37 -0.001910 1.42 -141.95
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 39 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.192495 1.088799 -0.115014
Cl -5.174853 1.271038 0.017057
O -0.821213 1.712330 -0.000804
H -2.557352 1.991635 -0.004846
H -2.948726 0.367581 0.668052
H -3.077238 0.660339 -1.115680
H -0.555293 1.055637 -0.668195
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.032941 2.057533 -0.217345
1 Cl 17.0000 0 35.453 -9.779055 2.401913 0.032234
2 O 8.0000 0 15.999 -1.551868 3.235834 -0.001520
3 H 1.0000 0 1.008 -4.832695 3.763645 -0.009158
4 H 1.0000 0 1.008 -5.572284 0.694628 1.262436
5 H 1.0000 0 1.008 -5.815137 1.247860 -2.108330
6 H 1.0000 0 1.008 -1.049351 1.994865 -1.262705
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.995093589095 0.00000000 0.00000000
O 1 2 0 2.454548782567 159.00719734 0.00000000
H 1 2 3 1.109349286678 119.20714183 351.04979829
H 1 2 4 1.092140890584 103.57009634 122.26340607
H 1 2 5 1.094621008825 101.58909528 116.21186376
H 3 1 2 0.973328639604 93.47674663 205.83030925
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.770180494932 0.00000000 0.00000000
O 1 2 0 4.638424981401 159.00719734 0.00000000
H 1 2 3 2.096366338682 119.20714183 351.04979829
H 1 2 4 2.063847182861 103.57009634 122.26340607
H 1 2 5 2.068533927116 101.58909528 116.21186376
H 3 1 2 1.839324567153 93.47674663 205.83030925
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 504
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.637996211347 Eh
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.281e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32664
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4666
Time for grid setup = 0.218 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4126
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8871
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20145
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.208 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5262124118 0.000000000000 0.00396978 0.00027332 0.0100359 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52644591 -0.0002335022 0.001350 0.001350 0.013445 0.000933
*** Restarting incremental Fock matrix formation ***
2 -575.52708860 -0.0006426839 0.001215 0.003652 0.008574 0.000435
3 -575.52711452 -0.0000259227 0.001262 0.006095 0.005220 0.000315
4 -575.52711664 -0.0000021187 0.001113 0.003459 0.003593 0.000206
5 -575.52713149 -0.0000148465 0.000098 0.000250 0.000370 0.000019
6 -575.52713150 -0.0000000131 0.000147 0.000180 0.000204 0.000012
7 -575.52713166 -0.0000001611 0.000019 0.000026 0.000049 0.000003
8 -575.52713166 -0.0000000050 0.000014 0.000008 0.000018 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.507514416 Eh
New exchange energy = -8.507508154 Eh
Exchange energy change after final integration = 0.000006262 Eh
Total energy after final integration = -575.527125405 Eh
Final COS-X integration done in = 0.707 sec
Total Energy : -575.52712541 Eh -15660.88927 eV
Last Energy change ... -2.0960e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 5 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.527125405015
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.1 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005958053 0.001491577 -0.001166115
2 Cl : -0.001861361 -0.000191893 0.000009076
3 O : -0.005725849 0.000821897 -0.002991787
4 H : 0.001323833 -0.001001451 0.002167095
5 H : 0.000320216 -0.000072672 -0.000403869
6 H : -0.001045692 0.000491754 0.000063814
7 H : 0.001015217 -0.001591040 0.002256190
Difference to translation invariance:
: -0.0000155828 -0.0000518268 -0.0000655962
Difference to rotation invariance:
: -0.0001604249 -0.0006595283 0.0004716738
Norm of the cartesian gradient ... 0.0101346313
RMS gradient ... 0.0022115579
MAX gradient ... 0.0059580532
-------
TIMINGS
-------
Total SCF gradient time ... 1.852 sec
One electron gradient .... 0.017 sec ( 0.9%)
RI-J Coulomb gradient .... 0.146 sec ( 7.9%)
COSX gradient .... 0.877 sec ( 47.3%)
XC gradient .... 0.657 sec ( 35.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.527125405 Eh
Current gradient norm .... 0.010134631 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020361939 0.038425406 0.106206670 0.198597474 0.214503222
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02036194 and components:
1. 0.17312889
2. -0.24845381
3. -0.16711405
4. -0.02498141
5. -0.02331586
6. 0.00629400
7. -0.27385793
8. 0.00523719
9. -0.26210487
10. 0.66795571
11. -0.01735428
12. -0.19573289
13. 0.09193597
14. 0.09595248
15. 0.12698604
16. 0.12639837
17. 0.31524153
18. 0.22633784
19. 0.22426237
Lambda that maximizes along the TS mode: 0.00011067
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00021981 step = 0.00021981
In cycle 2: lambdaN = -0.00021981 step = 0.00000000
Lambda that minimizes along all other modes: -0.00021981
The final length of the internal step .... 0.0865
Converting the step to cartesian space:
Initial RMS(Int)= 0.0198460254
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0269397441 RMS(Int)= 0.0197923424
Iter 1: RMS(Cart)= 0.0003556668 RMS(Int)= 0.0003857838
Iter 2: RMS(Cart)= 0.0000111539 RMS(Int)= 0.0000098709
Iter 3: RMS(Cart)= 0.0000003714 RMS(Int)= 0.0000004020
Iter 4: RMS(Cart)= 0.0000000128 RMS(Int)= 0.0000000130
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001293387 0.0000050000 NO
RMS gradient 0.0015351726 0.0001000000 NO
MAX gradient 0.0047797973 0.0003000000 NO
RMS step 0.0198460254 0.0020000000 NO
MAX step 0.0482811298 0.0040000000 NO
........................................................
Max(Bonds) 0.0203 Max(Angles) 2.77
Max(Dihed) 0.74 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9951 0.001832 -0.0187 1.9764
2. B(O 2,C 0) 2.4545 -0.004780 0.0203 2.4749
3. B(H 3,C 0) 1.1093 0.000170 0.0065 1.1158
4. B(H 4,C 0) 1.0921 -0.000166 0.0013 1.0934
5. B(H 5,C 0) 1.0946 -0.000379 0.0007 1.0953
6. B(H 6,O 2) 0.9733 -0.000186 -0.0001 0.9732
7. A(Cl 1,C 0,H 3) 119.21 0.001047 0.99 120.20 0.27
8. A(Cl 1,C 0,H 4) 103.57 -0.000199 0.37 103.94
9. A(O 2,C 0,H 4) 85.34 0.000184 0.89 86.23 0.26
10. A(O 2,C 0,H 3) 40.14 -0.001797 -2.77 37.37 0.67
11. A(Cl 1,C 0,H 5) 101.59 -0.000294 0.51 102.10
12. A(O 2,C 0,H 5) 92.31 0.001120 0.23 92.53
13. A(H 3,C 0,H 5) 110.43 0.000579 -0.54 109.89
14. A(H 4,C 0,H 5) 111.93 0.000063 -0.46 111.47
15. A(H 3,C 0,H 4) 109.78 -0.001160 -1.28 108.50
16. A(C 0,O 2,H 6) 93.48 0.001267 -1.53 91.95
17. D(H 6,O 2,C 0,H 4) 89.43 -0.001552 -0.46 88.97 0.32
18. D(H 6,O 2,C 0,H 5) -22.40 -0.001537 -0.13 -22.53
19. D(H 6,O 2,C 0,H 3) -142.01 -0.002130 -0.74 -142.74
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 40 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.201646 1.078711 -0.116117
Cl -5.161908 1.294085 0.015137
O -0.819246 1.739077 -0.001827
H -2.530139 1.962750 -0.003944
H -2.962072 0.355159 0.667848
H -3.083718 0.644318 -1.114690
H -0.568441 1.073261 -0.665837
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.050235 2.038468 -0.219430
1 Cl 17.0000 0 35.453 -9.754592 2.445465 0.028604
2 O 8.0000 0 15.999 -1.548150 3.286378 -0.003452
3 H 1.0000 0 1.008 -4.781269 3.709060 -0.007453
4 H 1.0000 0 1.008 -5.597506 0.671154 1.262051
5 H 1.0000 0 1.008 -5.827383 1.217584 -2.106459
6 H 1.0000 0 1.008 -1.074197 2.028170 -1.258249
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.976420372783 0.00000000 0.00000000
O 1 2 0 2.474869560772 157.31258286 0.00000000
H 1 2 3 1.115809793501 120.25694169 352.73135708
H 1 2 4 1.093400635383 103.99358533 121.84254144
H 1 2 5 1.095331402822 102.15423557 116.18274833
H 3 1 2 0.973201997055 91.94974981 206.79882478
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.734893230063 0.00000000 0.00000000
O 1 2 0 4.676825687037 157.31258286 0.00000000
H 1 2 3 2.108574927265 120.25694169 352.73135708
H 1 2 4 2.066227755530 103.99358533 121.84254144
H 1 2 5 2.069876377216 102.15423557 116.18274833
H 3 1 2 1.839085247418 91.94974981 206.79882478
------------------------------------------------------------------------------
___
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/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.884609529155 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.258e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32665
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4666
Time for grid setup = 0.234 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4128
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8863
Total number of batches ... 140
Average number of points per batch ... 63
Average number of grid points per atom ... 1266
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20144
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.218 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -575.52679774 -575.5267977411 0.002932 0.002932 0.011624 0.000688
*** Restarting incremental Fock matrix formation ***
1 -575.52722403 -0.0004262922 0.001182 0.007193 0.010714 0.000567
2 -575.52729811 -0.0000740790 0.000742 0.003037 0.009708 0.000428
3 -575.52727725 0.0000208645 0.001469 0.001776 0.005598 0.000251
4 -575.52730738 -0.0000301363 0.000077 0.000115 0.000319 0.000019
5 -575.52730739 -0.0000000018 0.000078 0.000069 0.000207 0.000010
6 -575.52730753 -0.0000001420 0.000024 0.000054 0.000081 0.000004
7 -575.52730753 0.0000000008 0.000024 0.000028 0.000054 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
Old exchange energy = -8.508244359 Eh
New exchange energy = -8.508242284 Eh
Exchange energy change after final integration = 0.000002074 Eh
Total energy after final integration = -575.527305457 Eh
Final COS-X integration done in = 0.731 sec
Total Energy : -575.52730546 Eh -15660.89417 eV
Last Energy change ... -4.7377e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 5 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.527305457305
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.006755847 0.001235834 -0.001990431
2 Cl : -0.001701676 -0.000001566 0.000015399
3 O : -0.006166575 0.000064488 -0.003387101
4 H : 0.000090985 -0.000846559 0.002956967
5 H : 0.000708031 0.000427731 -0.000162601
6 H : -0.000809815 0.000720356 0.000180664
7 H : 0.001136977 -0.001609277 0.002323540
Difference to translation invariance:
: 0.0000137741 -0.0000089928 -0.0000635639
Difference to rotation invariance:
: -0.0001422752 -0.0007011606 0.0001455254
Norm of the cartesian gradient ... 0.0111444042
RMS gradient ... 0.0024319084
MAX gradient ... 0.0067558467
-------
TIMINGS
-------
Total SCF gradient time ... 1.864 sec
One electron gradient .... 0.017 sec ( 0.9%)
RI-J Coulomb gradient .... 0.152 sec ( 8.2%)
COSX gradient .... 0.868 sec ( 46.6%)
XC gradient .... 0.668 sec ( 35.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.527305457 Eh
Current gradient norm .... 0.011144404 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.023344370 0.032985964 0.093995847 0.198507247 0.214502135
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02334437 and components:
1. 0.29133418
2. -0.43787853
3. -0.14918800
4. -0.02557046
5. -0.02143867
6. 0.00228890
7. -0.21676294
8. -0.02739706
9. -0.25064976
10. 0.64605410
11. -0.05681524
12. -0.15938987
13. 0.07551989
14. 0.06998582
15. 0.10203015
16. 0.24028904
17. 0.17597910
18. 0.09524164
19. 0.15697163
Lambda that maximizes along the TS mode: 0.00025196
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00025214 step = 0.00025214
In cycle 2: lambdaN = -0.00025215 step = 0.00000000
Lambda that minimizes along all other modes: -0.00025215
The final length of the internal step .... 0.1183
Converting the step to cartesian space:
Initial RMS(Int)= 0.0271289243
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0445931834 RMS(Int)= 0.0270845190
Iter 1: RMS(Cart)= 0.0008013474 RMS(Int)= 0.0009097724
Iter 2: RMS(Cart)= 0.0000352962 RMS(Int)= 0.0000319874
Iter 3: RMS(Cart)= 0.0000017605 RMS(Int)= 0.0000020293
Iter 4: RMS(Cart)= 0.0000000917 RMS(Int)= 0.0000000849
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001800523 0.0000050000 NO
RMS gradient 0.0015936801 0.0001000000 NO
MAX gradient 0.0053132988 0.0003000000 NO
RMS step 0.0271289243 0.0020000000 NO
MAX step 0.0771559707 0.0040000000 NO
........................................................
Max(Bonds) 0.0138 Max(Angles) 4.42
Max(Dihed) 2.46 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9764 0.001692 0.0039 1.9803 0.29
2. B(O 2,C 0) 2.4749 -0.005313 -0.0138 2.4611 0.44
3. B(H 3,C 0) 1.1158 -0.000315 -0.0094 1.1064
4. B(H 4,C 0) 1.0934 -0.000236 -0.0013 1.0921
5. B(H 5,C 0) 1.0953 -0.000554 -0.0015 1.0938
6. B(H 6,O 2) 0.9732 -0.000178 0.0003 0.9735
7. A(Cl 1,C 0,H 3) 120.26 0.000477 -1.69 118.57
8. A(Cl 1,C 0,H 4) 103.99 -0.000132 0.34 104.34
9. A(O 2,C 0,H 4) 86.13 -0.000621 -2.01 84.12 0.25
10. A(O 2,C 0,H 3) 37.31 -0.000002 4.42 41.73 0.65
11. A(Cl 1,C 0,H 5) 102.15 -0.000253 0.19 102.35
12. A(O 2,C 0,H 5) 92.54 0.000268 -1.83 90.70
13. A(H 3,C 0,H 5) 109.94 0.000894 0.32 110.26
14. A(H 4,C 0,H 5) 111.57 0.000443 0.41 111.98
15. A(H 3,C 0,H 4) 108.68 -0.001353 -0.03 108.65
16. A(C 0,O 2,H 6) 91.95 0.001413 0.33 92.28
17. D(H 6,O 2,C 0,H 4) 88.98 -0.001114 2.46 91.44
18. D(H 6,O 2,C 0,H 5) -22.48 -0.001530 1.89 -20.58
19. D(H 6,O 2,C 0,H 3) -142.81 -0.002738 1.56 -141.26
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 41 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.196974 1.092385 -0.112484
Cl -5.166817 1.260345 0.002769
O -0.813368 1.694313 0.002060
H -2.579207 2.001962 0.010556
H -2.938370 0.381746 0.675455
H -3.055174 0.668052 -1.110647
H -0.577260 1.048558 -0.687138
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.041406 2.064308 -0.212564
1 Cl 17.0000 0 35.453 -9.763870 2.381706 0.005232
2 O 8.0000 0 15.999 -1.537042 3.201788 0.003892
3 H 1.0000 0 1.008 -4.873994 3.783160 0.019948
4 H 1.0000 0 1.008 -5.552715 0.721396 1.276425
5 H 1.0000 0 1.008 -5.773443 1.262434 -2.098819
6 H 1.0000 0 1.008 -1.090862 1.981487 -1.298502
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.980347170793 0.00000000 0.00000000
O 1 2 0 2.461101115252 160.03862642 0.00000000
H 1 2 3 1.106393575477 118.63328399 351.85251280
H 1 2 4 1.092122123044 104.40259206 121.30269800
H 1 2 5 1.093844466670 102.41293340 116.95040162
H 3 1 2 0.973519648110 92.27592640 207.93237839
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.742313802885 0.00000000 0.00000000
O 1 2 0 4.650807095714 160.03862642 0.00000000
H 1 2 3 2.090780853981 118.63328399 351.85251280
H 1 2 4 2.063811717350 104.40259206 121.30269800
H 1 2 5 2.067066475112 102.41293340 116.95040162
H 3 1 2 1.839685520919 92.27592640 207.93237839
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 504
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1534
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.858389000313 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.271e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32665
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4666
Time for grid setup = 0.233 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4128
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8870
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20144
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.200 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5262970927 0.000000000000 0.00424270 0.00030404 0.0115448 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52658459 -0.0002875016 0.001332 0.001332 0.014277 0.001039
*** Restarting incremental Fock matrix formation ***
2 -575.52737647 -0.0007918740 0.001326 0.004067 0.009677 0.000482
3 -575.52741008 -0.0000336154 0.001240 0.006511 0.005698 0.000351
4 -575.52740989 0.0000001940 0.001195 0.003778 0.003945 0.000231
5 -575.52742910 -0.0000192150 0.000106 0.000270 0.000398 0.000021
6 -575.52742911 -0.0000000098 0.000158 0.000191 0.000219 0.000012
7 -575.52742930 -0.0000001886 0.000020 0.000025 0.000044 0.000003
8 -575.52742931 -0.0000000056 0.000015 0.000009 0.000015 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.508194220 Eh
New exchange energy = -8.508181799 Eh
Exchange energy change after final integration = 0.000012421 Eh
Total energy after final integration = -575.527416890 Eh
Final COS-X integration done in = 0.738 sec
Total Energy : -575.52741689 Eh -15660.89720 eV
Last Energy change ... -2.1817e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.527416889869
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003454459 0.001319931 -0.002398550
2 Cl : -0.000641635 -0.000165019 -0.000075698
3 O : -0.004987087 0.001092641 -0.002901287
4 H : 0.001268642 -0.001658515 0.003047823
5 H : 0.000821766 0.000547874 -0.000054115
6 H : -0.000639676 0.000465977 0.000263095
7 H : 0.000742901 -0.001673688 0.002093038
Difference to translation invariance:
: 0.0000193703 -0.0000707991 -0.0000256953
Difference to rotation invariance:
: -0.0000344552 -0.0006372854 0.0004423499
Norm of the cartesian gradient ... 0.0087984543
RMS gradient ... 0.0019199801
MAX gradient ... 0.0049870868
-------
TIMINGS
-------
Total SCF gradient time ... 1.970 sec
One electron gradient .... 0.018 sec ( 0.9%)
RI-J Coulomb gradient .... 0.151 sec ( 7.7%)
COSX gradient .... 0.919 sec ( 46.6%)
XC gradient .... 0.726 sec ( 36.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.527416890 Eh
Current gradient norm .... 0.008798454 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.021693208 0.028765625 0.088178587 0.198390097 0.214444285
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02169321 and components:
1. 0.22774373
2. -0.30035003
3. -0.15823267
4. -0.02548367
5. -0.02249922
6. 0.00534369
7. -0.26212068
8. -0.01557496
9. -0.25134211
10. 0.67873512
11. -0.03801225
12. -0.17988701
13. 0.09460540
14. 0.08660659
15. 0.14626795
16. 0.16866204
17. 0.26070134
18. 0.16094541
19. 0.21197139
Lambda that maximizes along the TS mode: 0.00008073
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00021868 step = 0.00021868
In cycle 2: lambdaN = -0.00021868 step = 0.00000000
Lambda that minimizes along all other modes: -0.00021868
The final length of the internal step .... 0.0822
Converting the step to cartesian space:
Initial RMS(Int)= 0.0188489335
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0232807365 RMS(Int)= 0.0188205826
Iter 1: RMS(Cart)= 0.0002681239 RMS(Int)= 0.0002734394
Iter 2: RMS(Cart)= 0.0000059087 RMS(Int)= 0.0000048551
Iter 3: RMS(Cart)= 0.0000001506 RMS(Int)= 0.0000001433
Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000033
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001114326 0.0000050000 NO
RMS gradient 0.0014620263 0.0001000000 NO
MAX gradient 0.0043007883 0.0003000000 NO
RMS step 0.0188489335 0.0020000000 NO
MAX step 0.0446817161 0.0040000000 NO
........................................................
Max(Bonds) 0.0236 Max(Angles) 2.10
Max(Dihed) 0.58 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9803 0.000624 -0.0199 1.9605
2. B(O 2,C 0) 2.4611 -0.004301 0.0236 2.4847 0.30
3. B(H 3,C 0) 1.1064 -0.000306 0.0050 1.1114
4. B(H 4,C 0) 1.0921 -0.000200 0.0011 1.0932
5. B(H 5,C 0) 1.0938 -0.000521 0.0005 1.0944
6. B(H 6,O 2) 0.9735 -0.000174 0.0000 0.9735
7. A(Cl 1,C 0,H 3) 118.63 0.000952 0.57 119.21 0.26
8. A(Cl 1,C 0,H 4) 104.40 0.000250 0.47 104.87
9. A(O 2,C 0,H 4) 84.04 0.000003 0.60 84.65 0.25
10. A(O 2,C 0,H 3) 41.67 -0.001945 -2.10 39.57 0.68
11. A(Cl 1,C 0,H 5) 102.41 0.000096 0.61 103.03
12. A(O 2,C 0,H 5) 90.68 0.000559 -0.05 90.63
13. A(H 3,C 0,H 5) 110.37 0.000723 -0.47 109.90
14. A(H 4,C 0,H 5) 112.04 0.000242 -0.32 111.72
15. A(H 3,C 0,H 4) 108.81 -0.002127 -0.96 107.85
16. A(C 0,O 2,H 6) 92.28 0.000741 -1.81 90.47
17. D(H 6,O 2,C 0,H 4) 91.49 -0.000968 0.28 91.77 0.26
18. D(H 6,O 2,C 0,H 5) -20.60 -0.001151 0.58 -20.02
19. D(H 6,O 2,C 0,H 3) -141.28 -0.002881 -0.19 -141.47
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 42 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.205930 1.082544 -0.112527
Cl -5.153238 1.280958 -0.002389
O -0.805777 1.714928 0.002877
H -2.561075 1.978967 0.013246
H -2.950786 0.371668 0.677787
H -3.057240 0.652877 -1.107969
H -0.593124 1.065417 -0.690456
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.058329 2.045713 -0.212645
1 Cl 17.0000 0 35.453 -9.738209 2.420660 -0.004514
2 O 8.0000 0 15.999 -1.522698 3.240745 0.005437
3 H 1.0000 0 1.008 -4.839731 3.739706 0.025032
4 H 1.0000 0 1.008 -5.576177 0.702351 1.280831
5 H 1.0000 0 1.008 -5.777346 1.233759 -2.093758
6 H 1.0000 0 1.008 -1.120842 2.013346 -1.304772
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.960487191903 0.00000000 0.00000000
O 1 2 0 2.484745661060 158.60617169 0.00000000
H 1 2 3 1.111409095549 119.23063876 353.55370175
H 1 2 4 1.093178443076 104.89363553 120.87497894
H 1 2 5 1.094362021038 103.04945396 117.08221558
H 3 1 2 0.973548769222 90.46532078 209.67318419
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.704783881758 0.00000000 0.00000000
O 1 2 0 4.695488811853 158.60617169 0.00000000
H 1 2 3 2.100258813336 119.23063876 353.55370175
H 1 2 4 2.065807872921 104.89363553 120.87497894
H 1 2 5 2.068044511126 103.04945396 117.08221558
H 3 1 2 1.839740551845 90.46532078 209.67318419
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 505
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1533
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 32 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.089010194648 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.250e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32665
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4666
Time for grid setup = 0.212 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4126
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8868
Total number of batches ... 141
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20144
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.196 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5271712798 0.000000000000 0.00297085 0.00018776 0.0063066 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52727677 -0.0001054896 0.000991 0.000991 0.010954 0.000664
*** Restarting incremental Fock matrix formation ***
2 -575.52757580 -0.0002990281 0.000613 0.003397 0.006994 0.000328
3 -575.52759385 -0.0000180542 0.000445 0.001784 0.005576 0.000251
4 -575.52759115 0.0000027041 0.000562 0.001064 0.003460 0.000152
5 -575.52759771 -0.0000065636 0.000192 0.000542 0.000927 0.000043
6 -575.52759741 0.0000003042 0.000281 0.000309 0.000533 0.000027
7 -575.52759808 -0.0000006743 0.000011 0.000011 0.000022 0.000002
8 -575.52759808 -0.0000000003 0.000008 0.000004 0.000010 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.508920881 Eh
New exchange energy = -8.508908662 Eh
Exchange energy change after final integration = 0.000012219 Eh
Total energy after final integration = -575.527585864 Eh
Final COS-X integration done in = 0.826 sec
Total Energy : -575.52758586 Eh -15660.90180 eV
Last Energy change ... -1.4298e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.527585863609
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003381327 0.000550311 -0.003237093
2 Cl : -0.000023605 0.000021085 -0.000081949
3 O : -0.004929908 0.000612934 -0.003184805
4 H : 0.000209679 -0.001069650 0.003824944
5 H : 0.001092650 0.000949115 0.000170752
6 H : -0.000451627 0.000658034 0.000370120
7 H : 0.000768675 -0.001767576 0.002121763
Difference to translation invariance:
: 0.0000471917 -0.0000457467 -0.0000162679
Difference to rotation invariance:
: 0.0000072869 -0.0006769086 0.0001657756
Norm of the cartesian gradient ... 0.0091639821
RMS gradient ... 0.0019997448
MAX gradient ... 0.0049299080
-------
TIMINGS
-------
Total SCF gradient time ... 1.817 sec
One electron gradient .... 0.017 sec ( 0.9%)
RI-J Coulomb gradient .... 0.171 sec ( 9.4%)
COSX gradient .... 0.899 sec ( 49.5%)
XC gradient .... 0.575 sec ( 31.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.527585864 Eh
Current gradient norm .... 0.009163982 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.022112594 0.022138331 0.079883499 0.198285681 0.214405405
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02211259 and components:
1. 0.25358909
2. -0.46279566
3. -0.13902941
4. -0.02418815
5. -0.02455796
6. 0.00166714
7. -0.21137577
8. -0.01420702
9. -0.27336518
10. 0.64984470
11. -0.04356695
12. -0.17802954
13. 0.08754858
14. 0.07608079
15. 0.06658225
16. 0.24383842
17. 0.17262535
18. 0.07710117
19. 0.11137467
Lambda that maximizes along the TS mode: 0.00013251
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00027442 step = 0.00027442
In cycle 2: lambdaN = -0.00027444 step = 0.00000002
In cycle 3: lambdaN = -0.00027444 step = 0.00000000
Lambda that minimizes along all other modes: -0.00027444
The final length of the internal step .... 0.1120
Converting the step to cartesian space:
Initial RMS(Int)= 0.0256919006
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0392055367 RMS(Int)= 0.0256277855
Iter 1: RMS(Cart)= 0.0006783042 RMS(Int)= 0.0007935844
Iter 2: RMS(Cart)= 0.0000265207 RMS(Int)= 0.0000272376
Iter 3: RMS(Cart)= 0.0000012859 RMS(Int)= 0.0000015145
Iter 4: RMS(Cart)= 0.0000000568 RMS(Int)= 0.0000000577
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001689737 0.0000050000 NO
RMS gradient 0.0014678108 0.0001000000 NO
MAX gradient 0.0043825229 0.0003000000 NO
RMS step 0.0256919006 0.0020000000 NO
MAX step 0.0649623306 0.0040000000 NO
........................................................
Max(Bonds) 0.0077 Max(Angles) 3.72
Max(Dihed) 2.79 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9605 0.000028 -0.0035 1.9570 0.25
2. B(O 2,C 0) 2.4847 -0.004383 -0.0017 2.4831 0.46
3. B(H 3,C 0) 1.1114 -0.000304 -0.0077 1.1037
4. B(H 4,C 0) 1.0932 -0.000235 -0.0009 1.0922
5. B(H 5,C 0) 1.0944 -0.000672 -0.0013 1.0931
6. B(H 6,O 2) 0.9735 -0.000145 0.0004 0.9739
7. A(Cl 1,C 0,H 3) 119.23 0.000176 -1.52 117.71
8. A(Cl 1,C 0,H 4) 104.89 0.000330 0.56 105.45
9. A(O 2,C 0,H 4) 84.63 -0.000622 -1.86 82.78 0.27
10. A(O 2,C 0,H 3) 39.56 -0.000205 3.72 43.28 0.65
11. A(Cl 1,C 0,H 5) 103.05 0.000166 0.49 103.54
12. A(O 2,C 0,H 5) 90.63 -0.000197 -1.92 88.70
13. A(H 3,C 0,H 5) 109.92 0.001077 0.20 110.12
14. A(H 4,C 0,H 5) 111.75 0.000600 0.34 112.09
15. A(H 3,C 0,H 4) 107.89 -0.002201 -0.03 107.86
16. A(C 0,O 2,H 6) 90.47 0.000691 -0.57 89.90
17. D(H 6,O 2,C 0,H 4) 91.77 -0.000531 2.79 94.56
18. D(H 6,O 2,C 0,H 5) -20.02 -0.001169 2.27 -17.75
19. D(H 6,O 2,C 0,H 3) -141.48 -0.003461 1.73 -139.74
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 43 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.204479 1.092298 -0.108407
Cl -5.152586 1.254823 -0.017112
O -0.793861 1.676429 0.007363
H -2.605695 2.009370 0.028233
H -2.932859 0.394010 0.686336
H -3.028775 0.671712 -1.101890
H -0.608915 1.048718 -0.713952
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.055588 2.064144 -0.204860
1 Cl 17.0000 0 35.453 -9.736976 2.371272 -0.032338
2 O 8.0000 0 15.999 -1.500179 3.167991 0.013914
3 H 1.0000 0 1.008 -4.924050 3.797160 0.053352
4 H 1.0000 0 1.008 -5.542300 0.744571 1.296987
5 H 1.0000 0 1.008 -5.723556 1.269351 -2.082270
6 H 1.0000 0 1.008 -1.150683 1.981790 -1.349175
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.957004882236 0.00000000 0.00000000
O 1 2 0 2.483081410231 160.85499736 0.00000000
H 1 2 3 1.103736749237 117.72716715 353.39975173
H 1 2 4 1.092245447874 105.46797054 120.28998373
H 1 2 5 1.093056563602 103.55449692 117.86234489
H 3 1 2 0.973920727456 89.89721325 211.77496573
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.698203270172 0.00000000 0.00000000
O 1 2 0 4.692343833567 160.85499736 0.00000000
H 1 2 3 2.085760180002 117.72716715 353.39975173
H 1 2 4 2.064044767505 105.46797054 120.28998373
H 1 2 5 2.065577554093 103.55449692 117.86234489
H 3 1 2 1.840443451041 89.89721325 211.77496573
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 504
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1536
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 64 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.123162123974 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.252e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32667
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4667
Time for grid setup = 0.228 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4125
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8870
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20142
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.210 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5267813000 0.000000000000 0.00396590 0.00028444 0.0098894 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52704051 -0.0002592149 0.001567 0.001567 0.011797 0.000936
*** Restarting incremental Fock matrix formation ***
2 -575.52773416 -0.0006936406 0.001103 0.003470 0.006962 0.000394
3 -575.52775028 -0.0000161255 0.001290 0.004800 0.004094 0.000291
4 -575.52776567 -0.0000153882 0.000621 0.002318 0.002638 0.000169
5 -575.52777374 -0.0000080733 0.000247 0.000528 0.000656 0.000034
6 -575.52777385 -0.0000001068 0.000266 0.000305 0.000318 0.000023
7 -575.52777435 -0.0000005047 0.000024 0.000027 0.000049 0.000004
8 -575.52777436 -0.0000000094 0.000014 0.000008 0.000013 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.509183789 Eh
New exchange energy = -8.509161161 Eh
Exchange energy change after final integration = 0.000022628 Eh
Total energy after final integration = -575.527751738 Eh
Final COS-X integration done in = 0.741 sec
Total Energy : -575.52775174 Eh -15660.90631 eV
Last Energy change ... -2.2129e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.527751737828
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000600878 0.000597296 -0.003767757
2 Cl : 0.001205647 -0.000011922 -0.000132764
3 O : -0.003550444 0.001389550 -0.002708795
4 H : 0.000539837 -0.001989056 0.003931833
5 H : 0.001132640 0.001220628 0.000306306
6 H : -0.000206733 0.000536826 0.000547887
7 H : 0.000321521 -0.001835566 0.001825470
Difference to translation invariance:
: 0.0000433465 -0.0000922444 0.0000021812
Difference to rotation invariance:
: 0.0000645137 -0.0005947725 0.0003638648
Norm of the cartesian gradient ... 0.0082625096
RMS gradient ... 0.0018030274
MAX gradient ... 0.0039318334
-------
TIMINGS
-------
Total SCF gradient time ... 2.132 sec
One electron gradient .... 0.022 sec ( 1.0%)
RI-J Coulomb gradient .... 0.166 sec ( 7.8%)
COSX gradient .... 1.010 sec ( 47.4%)
XC gradient .... 0.736 sec ( 34.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.527751738 Eh
Current gradient norm .... 0.008262510 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.021319643 0.018074787 0.076841907 0.197850603 0.214305875
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02131964 and components:
1. -0.27054823
2. 0.37269434
3. 0.13803975
4. 0.02456778
5. 0.02126333
6. -0.00327558
7. 0.23916335
8. 0.02770307
9. 0.24776697
10. -0.67226872
11. 0.05221808
12. 0.16714787
13. -0.09360695
14. -0.07312227
15. -0.13736607
16. -0.21331069
17. -0.20717608
18. -0.09999361
19. -0.18551309
Lambda that maximizes along the TS mode: 0.00004225
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00024550 step = 0.00024550
In cycle 2: lambdaN = -0.00024552 step = 0.00000002
In cycle 3: lambdaN = -0.00024552 step = 0.00000000
Lambda that minimizes along all other modes: -0.00024552
The final length of the internal step .... 0.0916
Converting the step to cartesian space:
Initial RMS(Int)= 0.0210052910
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0206106767 RMS(Int)= 0.0209817880
Iter 1: RMS(Cart)= 0.0003197777 RMS(Int)= 0.0003834666
Iter 2: RMS(Cart)= 0.0000132523 RMS(Int)= 0.0000106071
Iter 3: RMS(Cart)= 0.0000004781 RMS(Int)= 0.0000005748
Iter 4: RMS(Cart)= 0.0000000202 RMS(Int)= 0.0000000180
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001658742 0.0000050000 NO
RMS gradient 0.0014491859 0.0001000000 NO
MAX gradient 0.0036931964 0.0003000000 NO
RMS step 0.0210052910 0.0020000000 NO
MAX step 0.0570465592 0.0040000000 NO
........................................................
Max(Bonds) 0.0302 Max(Angles) 2.29
Max(Dihed) 1.55 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9570 -0.001201 -0.0179 1.9391 0.27
2. B(O 2,C 0) 2.4831 -0.003297 0.0302 2.5133 0.37
3. B(H 3,C 0) 1.1037 -0.000863 0.0030 1.1067
4. B(H 4,C 0) 1.0922 -0.000277 0.0007 1.0930
5. B(H 5,C 0) 1.0931 -0.000754 0.0005 1.0936
6. B(H 6,O 2) 0.9739 -0.000090 0.0002 0.9741
7. A(Cl 1,C 0,H 3) 117.73 0.000258 0.06 117.78
8. A(Cl 1,C 0,H 4) 105.47 0.000687 0.53 106.00
9. A(O 2,C 0,H 4) 82.82 -0.000122 0.28 83.10
10. A(O 2,C 0,H 3) 43.29 -0.001311 -1.10 42.19 0.67
11. A(Cl 1,C 0,H 5) 103.55 0.000495 0.69 104.25
12. A(O 2,C 0,H 5) 88.67 -0.000280 -0.44 88.24
13. A(H 3,C 0,H 5) 110.18 0.001003 -0.45 109.73
14. A(H 4,C 0,H 5) 112.05 0.000548 -0.25 111.80
15. A(H 3,C 0,H 4) 107.83 -0.002814 -0.21 107.62
16. A(C 0,O 2,H 6) 89.90 -0.000092 -2.29 87.61
17. D(H 6,O 2,C 0,H 4) 94.59 -0.000218 1.33 95.92
18. D(H 6,O 2,C 0,H 5) -17.83 -0.000822 1.55 -16.28
19. D(H 6,O 2,C 0,H 3) -139.69 -0.003693 1.02 -138.68
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 44 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.212544 1.083641 -0.106174
Cl -5.140905 1.270978 -0.025598
O -0.775644 1.687199 0.011132
H -2.600105 1.995310 0.030214
H -2.944644 0.385998 0.691393
H -3.025182 0.658714 -1.096226
H -0.628145 1.065520 -0.724171
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.070828 2.047785 -0.200640
1 Cl 17.0000 0 35.453 -9.714902 2.401801 -0.048373
2 O 8.0000 0 15.999 -1.465755 3.188343 0.021036
3 H 1.0000 0 1.008 -4.913487 3.770589 0.057097
4 H 1.0000 0 1.008 -5.564571 0.729431 1.306543
5 H 1.0000 0 1.008 -5.716766 1.244789 -2.071566
6 H 1.0000 0 1.008 -1.187023 2.013541 -1.368486
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.939114135289 0.00000000 0.00000000
O 1 2 0 2.513269149217 159.90036637 0.00000000
H 1 2 3 1.106716854746 117.74976033 354.82668303
H 1 2 4 1.092972243284 105.96772458 120.22582536
H 1 2 5 1.093558419596 104.21386165 118.04456726
H 3 1 2 0.974120657238 87.61141407 214.56776650
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.664394658112 0.00000000 0.00000000
O 1 2 0 4.749390392853 159.90036637 0.00000000
H 1 2 3 2.091391763265 117.74976033 354.82668303
H 1 2 4 2.065418211783 105.96772458 120.22582536
H 1 2 5 2.066525924480 104.21386165 118.04456726
H 3 1 2 1.840821263575 87.61141407 214.56776650
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1535
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.238078030350 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.235e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32665
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4666
Time for grid setup = 0.226 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4125
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8868
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20141
Total number of batches ... 320
Average number of points per batch ... 62
Average number of grid points per atom ... 2877
UseSFitting ... on
Time for X-Grid setup = 0.233 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5274818402 0.000000000000 0.00484550 0.00019431 0.0100799 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52760444 -0.0001225958 0.001498 0.001498 0.014662 0.000657
*** Restarting incremental Fock matrix formation ***
2 -575.52793719 -0.0003327584 0.000688 0.003386 0.005986 0.000314
3 -575.52794604 -0.0000088437 0.000800 0.001844 0.006897 0.000284
4 -575.52795502 -0.0000089848 0.000383 0.000914 0.003856 0.000157
5 -575.52795800 -0.0000029752 0.000357 0.000558 0.000850 0.000040
6 -575.52795851 -0.0000005162 0.000193 0.000305 0.000748 0.000035
7 -575.52795890 -0.0000003899 0.000017 0.000027 0.000093 0.000005
8 -575.52795891 -0.0000000066 0.000009 0.000011 0.000026 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.509693717 Eh
New exchange energy = -8.509666313 Eh
Exchange energy change after final integration = 0.000027404 Eh
Total energy after final integration = -575.527931509 Eh
Final COS-X integration done in = 0.766 sec
Total Energy : -575.52793151 Eh -15660.91120 eV
Last Energy change ... -2.4443e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.527931509465
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000321767 -0.000401140 -0.003983654
2 Cl : 0.001950949 0.000156914 -0.000103048
3 O : -0.002552589 0.001248826 -0.002758357
4 H : -0.000444178 -0.001073075 0.004096467
5 H : 0.001176820 0.001237652 0.000350846
6 H : 0.000080079 0.000721594 0.000579612
7 H : 0.000145357 -0.001965342 0.001789193
Difference to translation invariance:
: 0.0000346706 -0.0000745698 -0.0000289413
Difference to rotation invariance:
: -0.0000232955 -0.0006468072 0.0002093165
Norm of the cartesian gradient ... 0.0080484022
RMS gradient ... 0.0017563053
MAX gradient ... 0.0040964666
-------
TIMINGS
-------
Total SCF gradient time ... 1.978 sec
One electron gradient .... 0.022 sec ( 1.1%)
RI-J Coulomb gradient .... 0.163 sec ( 8.3%)
COSX gradient .... 0.937 sec ( 47.4%)
XC gradient .... 0.655 sec ( 33.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.527931509 Eh
Current gradient norm .... 0.008048402 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.021048229 0.014602676 0.074266520 0.196926545 0.214131727
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02104823 and components:
1. -0.22654557
2. 0.42469912
3. 0.13586652
4. 0.02340613
5. 0.02580196
6. -0.00226789
7. 0.22972349
8. 0.00846851
9. 0.27696583
10. -0.66992081
11. 0.03484811
12. 0.19061286
13. -0.10149934
14. -0.07944077
15. -0.08322316
16. -0.22329039
17. -0.19673351
18. -0.07998825
19. -0.11930323
Lambda that maximizes along the TS mode: 0.00002620
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00029369 step = 0.00029369
In cycle 2: lambdaN = -0.00029375 step = 0.00000007
In cycle 3: lambdaN = -0.00029375 step = 0.00000000
Lambda that minimizes along all other modes: -0.00029375
The final length of the internal step .... 0.1136
Converting the step to cartesian space:
Initial RMS(Int)= 0.0260560152
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0260083218 RMS(Int)= 0.0259439920
Iter 1: RMS(Cart)= 0.0006165325 RMS(Int)= 0.0008132166
Iter 2: RMS(Cart)= 0.0000357077 RMS(Int)= 0.0000362967
Iter 3: RMS(Cart)= 0.0000019971 RMS(Int)= 0.0000025701
Iter 4: RMS(Cart)= 0.0000001187 RMS(Int)= 0.0000001225
Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000084
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001797716 0.0000050000 NO
RMS gradient 0.0014048019 0.0001000000 NO
MAX gradient 0.0038577236 0.0003000000 NO
RMS step 0.0260560152 0.0020000000 NO
MAX step 0.0520166127 0.0040000000 NO
........................................................
Max(Bonds) 0.0204 Max(Angles) 2.18
Max(Dihed) 2.98 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9391 -0.001924 -0.0043 1.9348
2. B(O 2,C 0) 2.5133 -0.002563 0.0204 2.5337 0.42
3. B(H 3,C 0) 1.1067 -0.000618 -0.0041 1.1026
4. B(H 4,C 0) 1.0930 -0.000242 -0.0006 1.0924
5. B(H 5,C 0) 1.0936 -0.000808 -0.0002 1.0934
6. B(H 6,O 2) 0.9741 -0.000065 0.0004 0.9746
7. A(Cl 1,C 0,H 3) 117.75 -0.000585 -1.15 116.60
8. A(Cl 1,C 0,H 4) 105.97 0.000740 0.43 106.40
9. A(O 2,C 0,H 4) 83.20 -0.000497 -0.87 82.33 0.28
10. A(O 2,C 0,H 3) 42.26 0.000333 2.18 44.44 0.67
11. A(Cl 1,C 0,H 5) 104.21 0.000594 0.49 104.70
12. A(O 2,C 0,H 5) 88.25 -0.001007 -1.33 86.92
13. A(H 3,C 0,H 5) 109.69 0.001112 -0.12 109.56
14. A(H 4,C 0,H 5) 111.75 0.000705 0.02 111.77
15. A(H 3,C 0,H 4) 107.47 -0.002410 0.76 108.23
16. A(C 0,O 2,H 6) 87.61 -0.000481 -1.75 85.86
17. D(H 6,O 2,C 0,H 4) 95.87 -0.000032 2.98 98.85
18. D(H 6,O 2,C 0,H 5) -16.29 -0.000927 2.74 -13.54
19. D(H 6,O 2,C 0,H 3) -138.62 -0.003858 2.82 -135.79
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 45 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.213872 1.085378 -0.100653
Cl -5.139518 1.262446 -0.038213
O -0.750075 1.664060 0.018636
H -2.629094 2.010257 0.034879
H -2.942428 0.393032 0.699561
H -3.006682 0.663507 -1.087841
H -0.645502 1.068680 -0.745799
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.073338 2.051066 -0.190207
1 Cl 17.0000 0 35.453 -9.712281 2.385677 -0.072213
2 O 8.0000 0 15.999 -1.417436 3.144619 0.035216
3 H 1.0000 0 1.008 -4.968268 3.798835 0.065911
4 H 1.0000 0 1.008 -5.560382 0.742723 1.321979
5 H 1.0000 0 1.008 -5.681806 1.253846 -2.055721
6 H 1.0000 0 1.008 -1.219821 2.019513 -1.409355
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.934776999356 0.00000000 0.00000000
O 1 2 0 2.533653855679 160.98209399 0.00000000
H 1 2 3 1.102604404875 116.55927192 355.05499303
H 1 2 4 1.092413927244 106.35995872 120.51066387
H 1 2 5 1.093362409046 104.65833814 118.36654494
H 3 1 2 0.974562936944 85.86425788 217.97462522
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.656198658992 0.00000000 0.00000000
O 1 2 0 4.787911905387 160.98209399 0.00000000
H 1 2 3 2.083620359269 116.55927192 355.05499303
H 1 2 4 2.064363147373 106.35995872 120.51066387
H 1 2 5 2.066155518222 104.65833814 118.36654494
H 3 1 2 1.841657051094 85.86425788 217.97462522
------------------------------------------------------------------------------
___
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1538
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.109044343618 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.233e-02
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32666
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4667
Time for grid setup = 0.256 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4124
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8870
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20147
Total number of batches ... 319
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.209 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5273627894 0.000000000000 0.00575336 0.00025073 0.0120351 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52757719 -0.0002143964 0.002128 0.002128 0.017285 0.000784
*** Restarting incremental Fock matrix formation ***
2 -575.52813403 -0.0005568424 0.000942 0.002642 0.003965 0.000294
3 -575.52813295 0.0000010810 0.001660 0.003446 0.005064 0.000264
4 -575.52815953 -0.0000265837 0.000383 0.001110 0.001733 0.000104
5 -575.52816112 -0.0000015842 0.000328 0.000476 0.000597 0.000030
6 -575.52816174 -0.0000006207 0.000135 0.000156 0.000215 0.000019
7 -575.52816189 -0.0000001582 0.000046 0.000065 0.000068 0.000006
8 -575.52816191 -0.0000000198 0.000011 0.000014 0.000045 0.000002
9 -575.52816192 -0.0000000014 0.000005 0.000004 0.000014 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.509649800 Eh
New exchange energy = -8.509618714 Eh
Exchange energy change after final integration = 0.000031086 Eh
Total energy after final integration = -575.528130830 Eh
Final COS-X integration done in = 0.778 sec
Total Energy : -575.52813083 Eh -15660.91663 eV
Last Energy change ... -3.6641e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.528130829501
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 1.0 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001635723 -0.000565651 -0.003200695
2 Cl : 0.002262150 0.000283411 -0.000044543
3 O : -0.000556316 0.001807508 -0.002261553
4 H : -0.001070310 -0.001220760 0.003226298
5 H : 0.000879310 0.000930060 0.000109817
6 H : 0.000454953 0.000788758 0.000551356
7 H : -0.000337886 -0.002059909 0.001511700
Difference to translation invariance:
: -0.0000038228 -0.0000365829 -0.0001076191
Difference to rotation invariance:
: -0.0002823864 -0.0006996724 0.0002779125
Norm of the cartesian gradient ... 0.0070428431
RMS gradient ... 0.0015368744
MAX gradient ... 0.0032262978
-------
TIMINGS
-------
Total SCF gradient time ... 2.015 sec
One electron gradient .... 0.021 sec ( 1.0%)
RI-J Coulomb gradient .... 0.168 sec ( 8.3%)
COSX gradient .... 0.953 sec ( 47.3%)
XC gradient .... 0.698 sec ( 34.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.528130830 Eh
Current gradient norm .... 0.007042843 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020291622 0.012801685 0.073429663 0.195567722 0.213930431
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02029162 and components:
1. -0.25586718
2. 0.43026757
3. 0.12991683
4. 0.02321060
5. 0.02338067
6. -0.00196597
7. 0.22331661
8. 0.02097673
9. 0.26342049
10. -0.66235785
11. 0.04779850
12. 0.17262437
13. -0.10008164
14. -0.07569397
15. -0.10144944
16. -0.23890922
17. -0.18539867
18. -0.07229757
19. -0.13496875
Lambda that maximizes along the TS mode: 0.00000088
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00019412 step = 0.00019412
In cycle 2: lambdaN = -0.00019414 step = 0.00000002
In cycle 3: lambdaN = -0.00019414 step = 0.00000000
Lambda that minimizes along all other modes: -0.00019414
The final length of the internal step .... 0.0879
Converting the step to cartesian space:
Initial RMS(Int)= 0.0201623996
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0153313866 RMS(Int)= 0.0201222628
Iter 1: RMS(Cart)= 0.0003219037 RMS(Int)= 0.0004228135
Iter 2: RMS(Cart)= 0.0000148516 RMS(Int)= 0.0000149748
Iter 3: RMS(Cart)= 0.0000005989 RMS(Int)= 0.0000007658
Iter 4: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000279
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001993200 0.0000050000 NO
RMS gradient 0.0012717713 0.0001000000 NO
MAX gradient 0.0034155272 0.0003000000 NO
RMS step 0.0201623996 0.0020000000 NO
MAX step 0.0442167153 0.0040000000 NO
........................................................
Max(Bonds) 0.0234 Max(Angles) 1.62
Max(Dihed) 2.50 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9348 -0.002226 -0.0029 1.9319 0.26
2. B(O 2,C 0) 2.5337 -0.000962 0.0234 2.5571 0.43
3. B(H 3,C 0) 1.1026 -0.001187 0.0011 1.1037
4. B(H 4,C 0) 1.0924 -0.000281 0.0001 1.0925
5. B(H 5,C 0) 1.0934 -0.000735 0.0007 1.0941
6. B(H 6,O 2) 0.9746 0.000032 0.0002 0.9748
7. A(Cl 1,C 0,H 3) 116.56 -0.001012 -0.27 116.29
8. A(Cl 1,C 0,H 4) 106.36 0.000854 0.18 106.54
9. A(O 2,C 0,H 4) 82.45 -0.000148 0.00 82.45 0.26
10. A(O 2,C 0,H 3) 44.51 0.000530 0.27 44.78 0.66
11. A(Cl 1,C 0,H 5) 104.66 0.000775 0.26 104.91
12. A(O 2,C 0,H 5) 86.93 -0.001336 -0.42 86.51
13. A(H 3,C 0,H 5) 109.52 0.000745 -0.32 109.20
14. A(H 4,C 0,H 5) 111.70 0.000534 -0.21 111.49
15. A(H 3,C 0,H 4) 108.05 -0.001768 0.78 108.83
16. A(C 0,O 2,H 6) 85.86 -0.001344 -1.62 84.24
17. D(H 6,O 2,C 0,H 4) 98.80 -0.000172 2.04 100.84
18. D(H 6,O 2,C 0,H 5) -13.57 -0.000952 2.15 -11.43
19. D(H 6,O 2,C 0,H 3) -135.71 -0.003416 2.50 -133.21
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 46 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.216704 1.082386 -0.096562
Cl -5.139055 1.266722 -0.044811
O -0.728314 1.658159 0.025561
H -2.633899 2.010865 0.031377
H -2.950016 0.389168 0.704606
H -3.001916 0.657189 -1.081492
H -0.657265 1.082870 -0.758110
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.078690 2.045413 -0.182475
1 Cl 17.0000 0 35.453 -9.711407 2.393757 -0.084680
2 O 8.0000 0 15.999 -1.376314 3.133467 0.048304
3 H 1.0000 0 1.008 -4.977349 3.799985 0.059295
4 H 1.0000 0 1.008 -5.574723 0.735421 1.331512
5 H 1.0000 0 1.008 -5.672799 1.241908 -2.043723
6 H 1.0000 0 1.008 -1.242050 2.046328 -1.432620
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.931861669662 0.00000000 0.00000000
O 1 2 0 2.557052333638 161.01295408 0.00000000
H 1 2 3 1.103677449275 116.23670191 355.20500808
H 1 2 4 1.092493995915 106.48763790 121.18479219
H 1 2 5 1.094081180435 104.86548015 118.23587328
H 3 1 2 0.974754637510 84.24020390 220.73712620
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.650689484280 0.00000000 0.00000000
O 1 2 0 4.832128620680 161.01295408 0.00000000
H 1 2 3 2.085648119315 116.23670191 355.20500808
H 1 2 4 2.064514455232 106.48763790 121.18479219
H 1 2 5 2.067513799300 104.86548015 118.23587328
H 3 1 2 1.842019312664 84.24020390 220.73712620
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1538
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.940392393000 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.233e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32665
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4666
Time for grid setup = 0.224 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4125
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 589
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8872
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1267
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20149
Total number of batches ... 319
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.206 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5279443996 0.000000000000 0.00435274 0.00016574 0.0091653 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52803893 -0.0000945280 0.001512 0.001512 0.013128 0.000524
*** Restarting incremental Fock matrix formation ***
2 -575.52828868 -0.0002497551 0.000585 0.002046 0.002740 0.000199
3 -575.52829148 -0.0000028006 0.000946 0.002136 0.005029 0.000207
4 -575.52829900 -0.0000075119 0.000279 0.000772 0.002305 0.000099
5 -575.52830039 -0.0000013975 0.000188 0.000326 0.000445 0.000021
6 -575.52830052 -0.0000001236 0.000123 0.000133 0.000216 0.000014
7 -575.52830063 -0.0000001095 0.000019 0.000033 0.000077 0.000004
8 -575.52830063 -0.0000000033 0.000011 0.000010 0.000041 0.000002
9 -575.52830063 -0.0000000023 0.000003 0.000003 0.000008 0.000000
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
Old exchange energy = -8.509272515 Eh
New exchange energy = -8.509244632 Eh
Exchange energy change after final integration = 0.000027883 Eh
Total energy after final integration = -575.528272748 Eh
Final COS-X integration done in = 0.745 sec
Total Energy : -575.52827275 Eh -15660.92049 eV
Last Energy change ... 1.6223e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.528272748403
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002303839 -0.001233165 -0.002045132
2 Cl : 0.001817259 0.000340245 0.000016841
3 O : 0.000961319 0.001944301 -0.001978456
4 H : -0.001317584 -0.000123705 0.002279898
5 H : 0.000640805 0.000325105 -0.000176161
6 H : 0.000819781 0.000863716 0.000314982
7 H : -0.000637510 -0.002097501 0.001429974
Difference to translation invariance:
: -0.0000197696 0.0000189957 -0.0001580526
Difference to rotation invariance:
: -0.0004462514 -0.0007364545 0.0001966357
Norm of the cartesian gradient ... 0.0062380109
RMS gradient ... 0.0013612456
MAX gradient ... 0.0023038386
-------
TIMINGS
-------
Total SCF gradient time ... 1.966 sec
One electron gradient .... 0.018 sec ( 0.9%)
RI-J Coulomb gradient .... 0.167 sec ( 8.5%)
COSX gradient .... 0.925 sec ( 47.0%)
XC gradient .... 0.696 sec ( 35.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.528272748 Eh
Current gradient norm .... 0.006238011 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020322958 0.011492635 0.072874282 0.194016581 0.213606264
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02032296 and components:
1. -0.25039574
2. 0.43275845
3. 0.13034454
4. 0.02319097
5. 0.02395020
6. -0.00194593
7. 0.22446086
8. 0.01805433
9. 0.26680196
10. -0.66485483
11. 0.04476698
12. 0.17746010
13. -0.10035105
14. -0.07607831
15. -0.09762146
16. -0.23696444
17. -0.18118403
18. -0.06658929
19. -0.12527977
Lambda that maximizes along the TS mode: 0.00000044
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00017093 step = 0.00017093
In cycle 2: lambdaN = -0.00017095 step = 0.00000002
In cycle 3: lambdaN = -0.00017095 step = 0.00000000
Lambda that minimizes along all other modes: -0.00017095
The final length of the internal step .... 0.0915
Converting the step to cartesian space:
Initial RMS(Int)= 0.0209905086
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0154107255 RMS(Int)= 0.0209539062
Iter 1: RMS(Cart)= 0.0003182058 RMS(Int)= 0.0004093768
Iter 2: RMS(Cart)= 0.0000133834 RMS(Int)= 0.0000156507
Iter 3: RMS(Cart)= 0.0000005414 RMS(Int)= 0.0000007002
Iter 4: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000271
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001419189 0.0000050000 NO
RMS gradient 0.0011460418 0.0001000000 NO
MAX gradient 0.0027630377 0.0003000000 NO
RMS step 0.0209905086 0.0020000000 NO
MAX step 0.0516379935 0.0040000000 NO
........................................................
Max(Bonds) 0.0192 Max(Angles) 1.08
Max(Dihed) 2.96 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9319 -0.001777 0.0015 1.9334 0.25
2. B(O 2,C 0) 2.5571 0.000259 0.0192 2.5763 0.43
3. B(H 3,C 0) 1.1037 -0.000531 -0.0004 1.1032
4. B(H 4,C 0) 1.0925 -0.000164 -0.0002 1.0923
5. B(H 5,C 0) 1.0941 -0.000477 0.0007 1.0947
6. B(H 6,O 2) 0.9748 0.000031 0.0002 0.9750
7. A(Cl 1,C 0,H 3) 116.24 -0.001222 -0.31 115.92
8. A(Cl 1,C 0,H 4) 106.49 0.000700 -0.06 106.43
9. A(O 2,C 0,H 4) 82.55 -0.000234 0.08 82.63 0.27
10. A(O 2,C 0,H 3) 44.86 0.001440 0.40 45.26 0.66
11. A(Cl 1,C 0,H 5) 104.87 0.000745 -0.02 104.85
12. A(O 2,C 0,H 5) 86.53 -0.001729 -0.08 86.45
13. A(H 3,C 0,H 5) 109.13 0.000323 -0.09 109.03
14. A(H 4,C 0,H 5) 111.45 0.000276 -0.09 111.35
15. A(H 3,C 0,H 4) 108.66 -0.000741 0.91 109.56
16. A(C 0,O 2,H 6) 84.24 -0.001889 -1.08 83.16
17. D(H 6,O 2,C 0,H 4) 100.77 -0.000548 2.44 103.21
18. D(H 6,O 2,C 0,H 5) -11.41 -0.001142 2.47 -8.93
19. D(H 6,O 2,C 0,H 3) -133.16 -0.002763 2.96 -130.20
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 47 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.217570 1.079890 -0.092912
Cl -5.141016 1.270763 -0.049881
O -0.708125 1.648898 0.034004
H -2.638417 2.011341 0.026000
H -2.958631 0.386297 0.710249
H -3.001077 0.649467 -1.075920
H -0.662333 1.100704 -0.770969
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.080326 2.040696 -0.175577
1 Cl 17.0000 0 35.453 -9.715112 2.401395 -0.094262
2 O 8.0000 0 15.999 -1.338163 3.115965 0.064258
3 H 1.0000 0 1.008 -4.985885 3.800885 0.049133
4 H 1.0000 0 1.008 -5.591003 0.729995 1.342176
5 H 1.0000 0 1.008 -5.671214 1.227315 -2.033195
6 H 1.0000 0 1.008 -1.251629 2.080028 -1.456921
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.933371947211 0.00000000 0.00000000
O 1 2 0 2.576274635490 161.11268958 0.00000000
H 1 2 3 1.103249998652 115.88115108 354.95600915
H 1 2 4 1.092331103149 106.38900397 121.85644431
H 1 2 5 1.094732548970 104.80588101 118.02540320
H 3 1 2 0.974984454081 83.15939166 223.45668369
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.653543495235 0.00000000 0.00000000
O 1 2 0 4.868453506845 161.11268958 0.00000000
H 1 2 3 2.084840354701 115.88115108 354.95600915
H 1 2 4 2.064206632516 106.38900397 121.85644431
H 1 2 5 2.068744707443 104.80588101 118.02540320
H 3 1 2 1.842453603043 83.15939166 223.45668369
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1537
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.718266268394 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.235e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32669
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4667
Time for grid setup = 0.225 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4127
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8875
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20146
Total number of batches ... 319
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.190 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5280804950 0.000000000000 0.00373266 0.00016266 0.0078230 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52816963 -0.0000891302 0.001572 0.001572 0.011151 0.000512
*** Restarting incremental Fock matrix formation ***
2 -575.52840576 -0.0002361379 0.000624 0.002127 0.002800 0.000184
3 -575.52840869 -0.0000029251 0.000912 0.002164 0.004355 0.000190
4 -575.52841491 -0.0000062221 0.000295 0.000862 0.001930 0.000091
5 -575.52841642 -0.0000015091 0.000135 0.000255 0.000436 0.000018
6 -575.52841651 -0.0000000858 0.000101 0.000114 0.000142 0.000010
7 -575.52841657 -0.0000000678 0.000016 0.000025 0.000055 0.000003
8 -575.52841658 -0.0000000027 0.000012 0.000010 0.000039 0.000002
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.508793731 Eh
New exchange energy = -8.508774806 Eh
Exchange energy change after final integration = 0.000018925 Eh
Total energy after final integration = -575.528397654 Eh
Final COS-X integration done in = 0.715 sec
Total Energy : -575.52839765 Eh -15660.92389 eV
Last Energy change ... -2.8875e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 5 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.528397653525
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.2 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002092042 -0.001134878 -0.000706747
2 Cl : 0.001148384 0.000307194 0.000057094
3 O : 0.002370011 0.002109018 -0.001554457
4 H : -0.001777134 0.000245061 0.001220796
5 H : 0.000254952 -0.000236298 -0.000448507
6 H : 0.000938199 0.000896327 -0.000017565
7 H : -0.000868298 -0.002125958 0.001288649
Difference to translation invariance:
: -0.0000259288 0.0000604662 -0.0001607370
Difference to rotation invariance:
: -0.0004528733 -0.0007065231 0.0001205547
Norm of the cartesian gradient ... 0.0058060767
RMS gradient ... 0.0012669898
MAX gradient ... 0.0023700108
-------
TIMINGS
-------
Total SCF gradient time ... 1.891 sec
One electron gradient .... 0.019 sec ( 1.0%)
RI-J Coulomb gradient .... 0.157 sec ( 8.3%)
COSX gradient .... 0.905 sec ( 47.9%)
XC gradient .... 0.646 sec ( 34.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.528397654 Eh
Current gradient norm .... 0.005806077 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.020255647 0.008840658 0.072516391 0.193774526 0.213407388
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.02025565 and components:
1. -0.25313231
2. 0.46479175
3. 0.12958092
4. 0.02296638
5. 0.02456213
6. -0.00157530
7. 0.21806004
8. 0.01890840
9. 0.26733319
10. -0.65677048
11. 0.04629869
12. 0.17311963
13. -0.10262301
14. -0.07784054
15. -0.08943062
16. -0.25604807
17. -0.14510759
18. -0.02969819
19. -0.08393309
Lambda that maximizes along the TS mode: 0.00000301
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00018396 step = 0.00018396
In cycle 2: lambdaN = -0.00018401 step = 0.00000005
In cycle 3: lambdaN = -0.00018401 step = 0.00000000
Lambda that minimizes along all other modes: -0.00018401
The final length of the internal step .... 0.1118
Converting the step to cartesian space:
Initial RMS(Int)= 0.0256391516
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0181916558 RMS(Int)= 0.0255900071
Iter 1: RMS(Cart)= 0.0004809435 RMS(Int)= 0.0006141334
Iter 2: RMS(Cart)= 0.0000234516 RMS(Int)= 0.0000303512
Iter 3: RMS(Cart)= 0.0000011826 RMS(Int)= 0.0000015409
Iter 4: RMS(Cart)= 0.0000000593 RMS(Int)= 0.0000000768
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001249051 0.0000050000 NO
RMS gradient 0.0011632574 0.0001000000 NO
MAX gradient 0.0023048749 0.0003000000 NO
RMS step 0.0256391516 0.0020000000 NO
MAX step 0.0665181926 0.0040000000 NO
........................................................
Max(Bonds) 0.0144 Max(Angles) 0.88
Max(Dihed) 3.81 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9334 -0.001113 0.0036 1.9370 0.25
2. B(O 2,C 0) 2.5763 0.001449 0.0144 2.5907 0.46
3. B(H 3,C 0) 1.1032 -0.000593 -0.0003 1.1030
4. B(H 4,C 0) 1.0923 -0.000102 -0.0002 1.0921
5. B(H 5,C 0) 1.0947 -0.000168 0.0004 1.0951
6. B(H 6,O 2) 0.9750 0.000083 0.0002 0.9752
7. A(Cl 1,C 0,H 3) 115.88 -0.001200 -0.35 115.53
8. A(Cl 1,C 0,H 4) 106.39 0.000346 -0.12 106.27
9. A(O 2,C 0,H 4) 82.71 -0.000264 -0.02 82.69 0.27
10. A(O 2,C 0,H 3) 45.32 0.002143 0.59 45.92 0.66
11. A(Cl 1,C 0,H 5) 104.81 0.000529 -0.15 104.65
12. A(O 2,C 0,H 5) 86.47 -0.001814 0.04 86.51
13. A(H 3,C 0,H 5) 108.96 -0.000027 0.10 109.06
14. A(H 4,C 0,H 5) 111.33 0.000100 -0.00 111.33
15. A(H 3,C 0,H 4) 109.41 0.000275 0.88 110.30
16. A(C 0,O 2,H 6) 83.16 -0.002305 -0.58 82.58 0.26
17. D(H 6,O 2,C 0,H 4) 103.13 -0.000918 3.35 106.48
18. D(H 6,O 2,C 0,H 5) -8.91 -0.001347 3.32 -5.58
19. D(H 6,O 2,C 0,H 3) -130.16 -0.002031 3.81 -126.35
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 48 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.217388 1.077588 -0.089284
Cl -5.144017 1.274498 -0.055786
O -0.690404 1.632528 0.044656
H -2.642840 2.012727 0.020127
H -2.967245 0.385685 0.717802
H -3.001448 0.639666 -1.069551
H -0.663827 1.124668 -0.787394
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.079982 2.036346 -0.168722
1 Cl 17.0000 0 35.453 -9.720784 2.408452 -0.105420
2 O 8.0000 0 15.999 -1.304675 3.085030 0.084388
3 H 1.0000 0 1.008 -4.994244 3.803503 0.038035
4 H 1.0000 0 1.008 -5.607281 0.728840 1.356449
5 H 1.0000 0 1.008 -5.671916 1.208794 -2.021159
6 H 1.0000 0 1.008 -1.254451 2.125315 -1.487959
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.936955129614 0.00000000 0.00000000
O 1 2 0 2.590665002169 161.36055832 0.00000000
H 1 2 3 1.102978075745 115.48173705 354.48303569
H 1 2 4 1.092102463020 106.22749627 122.42497304
H 1 2 5 1.095139130944 104.61130102 117.81165761
H 3 1 2 0.975158983357 82.58312820 226.75851391
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.660314728664 0.00000000 0.00000000
O 1 2 0 4.895647358834 161.36055832 0.00000000
H 1 2 3 2.084326494878 115.48173705 354.48303569
H 1 2 4 2.063774565288 106.22749627 122.42497304
H 1 2 5 2.069513036025 104.61130102 117.81165761
H 3 1 2 1.842783415578 82.58312820 226.75851391
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1537
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.492331166404 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.240e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32675
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4668
Time for grid setup = 0.208 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4131
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8873
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20149
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2878
UseSFitting ... on
Time for X-Grid setup = 0.191 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5280573219 0.000000000000 0.00544528 0.00019530 0.0114838 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -575.52818620 -0.0001288814 0.002004 0.002004 0.016313 0.000612
*** Restarting incremental Fock matrix formation ***
2 -575.52852973 -0.0003435307 0.000805 0.002689 0.004107 0.000200
3 -575.52853773 -0.0000079975 0.000825 0.002421 0.004277 0.000214
4 -575.52853976 -0.0000020335 0.000509 0.001395 0.002133 0.000119
5 -575.52854404 -0.0000042760 0.000062 0.000134 0.000346 0.000014
6 -575.52854407 -0.0000000317 0.000052 0.000064 0.000172 0.000007
7 -575.52854411 -0.0000000384 0.000007 0.000015 0.000021 0.000001
8 -575.52854411 0.0000000004 0.000008 0.000008 0.000015 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
Old exchange energy = -8.508228868 Eh
New exchange energy = -8.508223487 Eh
Exchange energy change after final integration = 0.000005381 Eh
Total energy after final integration = -575.528538730 Eh
Final COS-X integration done in = 0.693 sec
Total Energy : -575.52853873 Eh -15660.92773 eV
Last Energy change ... -1.0068e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 5 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.528538730190
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.1 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001842017 -0.001213944 0.000441224
2 Cl : 0.000500944 0.000243572 0.000064203
3 O : 0.003598402 0.002165418 -0.001045398
4 H : -0.002001474 0.000806187 0.000288396
5 H : -0.000123396 -0.000734320 -0.000653645
6 H : 0.000877286 0.000903542 -0.000313672
7 H : -0.001031452 -0.002106523 0.001126246
Difference to translation invariance:
: -0.0000217077 0.0000639305 -0.0000926473
Difference to rotation invariance:
: -0.0002416872 -0.0005685675 0.0000744052
Norm of the cartesian gradient ... 0.0061871672
RMS gradient ... 0.0013501506
MAX gradient ... 0.0035984023
-------
TIMINGS
-------
Total SCF gradient time ... 1.769 sec
One electron gradient .... 0.016 sec ( 0.9%)
RI-J Coulomb gradient .... 0.142 sec ( 8.0%)
COSX gradient .... 0.864 sec ( 48.8%)
XC gradient .... 0.586 sec ( 33.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.528538730 Eh
Current gradient norm .... 0.006187167 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.019907844 0.005178400 0.072508509 0.194024665 0.213331094
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01990784 and components:
1. 0.25221398
2. -0.49661460
3. -0.12858457
4. -0.02260442
5. -0.02522984
6. 0.00117405
7. -0.21043390
8. -0.01844504
9. -0.26743299
10. 0.64514055
11. -0.04609552
12. -0.16981604
13. 0.10373665
14. 0.07900929
15. 0.07850343
16. 0.27296862
17. 0.09924802
18. -0.01687079
19. 0.03089192
Lambda that maximizes along the TS mode: 0.00000432
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00031538 step = 0.00031538
In cycle 2: lambdaN = -0.00031616 step = 0.00000079
In cycle 3: lambdaN = -0.00031616 step = 0.00000000
Lambda that minimizes along all other modes: -0.00031616
The final length of the internal step .... 0.2018
Converting the step to cartesian space:
Initial RMS(Int)= 0.0463020279
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0326395857 RMS(Int)= 0.0461688653
Iter 1: RMS(Cart)= 0.0016139701 RMS(Int)= 0.0020891782
Iter 2: RMS(Cart)= 0.0001454481 RMS(Int)= 0.0001932005
Iter 3: RMS(Cart)= 0.0000135211 RMS(Int)= 0.0000177595
Iter 4: RMS(Cart)= 0.0000012471 RMS(Int)= 0.0000016518
Iter 5: RMS(Cart)= 0.0000001152 RMS(Int)= 0.0000001517
Iter 6: RMS(Cart)= 0.0000000106 RMS(Int)= 0.0000000141
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001410767 0.0000050000 NO
RMS gradient 0.0013059309 0.0001000000 NO
MAX gradient 0.0027800652 0.0003000000 NO
RMS step 0.0463020279 0.0020000000 NO
MAX step 0.1198930830 0.0040000000 NO
........................................................
Max(Bonds) 0.0149 Max(Angles) 0.92
Max(Dihed) 6.87 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9370 -0.000475 0.0047 1.9416 0.25
2. B(O 2,C 0) 2.5907 0.002518 0.0149 2.6056 0.50
3. B(H 3,C 0) 1.1030 -0.000330 -0.0005 1.1025
4. B(H 4,C 0) 1.0921 -0.000033 -0.0003 1.0918
5. B(H 5,C 0) 1.0951 0.000081 0.0004 1.0955
6. B(H 6,O 2) 0.9752 0.000117 0.0002 0.9753
7. A(Cl 1,C 0,H 3) 115.48 -0.001105 -0.50 114.98
8. A(Cl 1,C 0,H 4) 106.23 -0.000051 -0.10 106.13
9. A(O 2,C 0,H 4) 82.77 -0.000337 -0.18 82.59 0.27
10. A(O 2,C 0,H 3) 45.99 0.002780 0.92 46.90 0.65
11. A(Cl 1,C 0,H 5) 104.61 0.000207 -0.23 104.38
12. A(O 2,C 0,H 5) 86.54 -0.001715 0.06 86.60
13. A(H 3,C 0,H 5) 108.97 -0.000270 0.26 109.24
14. A(H 4,C 0,H 5) 111.28 -0.000016 0.02 111.30
15. A(H 3,C 0,H 4) 110.15 0.001187 0.91 111.06
16. A(C 0,O 2,H 6) 82.58 -0.002581 -0.28 82.30 0.27
17. D(H 6,O 2,C 0,H 4) 106.42 -0.001222 6.41 112.83
18. D(H 6,O 2,C 0,H 5) -5.56 -0.001522 6.36 0.80
19. D(H 6,O 2,C 0,H 3) -126.31 -0.001304 6.87 -119.44
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 49 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.217072 1.073216 -0.084144
Cl -5.147285 1.282905 -0.066838
O -0.669196 1.598495 0.061825
H -2.646745 2.011901 0.011458
H -2.979882 0.387944 0.732107
H -3.002191 0.620132 -1.058162
H -0.664800 1.172766 -0.815678
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.079385 2.028085 -0.159008
1 Cl 17.0000 0 35.453 -9.726959 2.424340 -0.126305
2 O 8.0000 0 15.999 -1.264597 3.020718 0.116833
3 H 1.0000 0 1.008 -5.001623 3.801942 0.021652
4 H 1.0000 0 1.008 -5.631160 0.733108 1.383483
5 H 1.0000 0 1.008 -5.673319 1.171879 -1.999636
6 H 1.0000 0 1.008 -1.256289 2.216207 -1.541407
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.941646567836 0.00000000 0.00000000
O 1 2 0 2.605551523615 161.77489490 0.00000000
H 1 2 3 1.102516074975 114.93116775 353.82588154
H 1 2 4 1.091843688207 106.08582893 122.95367876
H 1 2 5 1.095522979200 104.33428022 117.58546779
H 3 1 2 0.975333552959 82.29961757 232.90984007
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.669180262079 0.00000000 0.00000000
O 1 2 0 4.923778807454 161.77489490 0.00000000
H 1 2 3 2.083453439949 114.93116775 353.82588154
H 1 2 4 2.063285551762 106.08582893 122.95367876
H 1 2 5 2.070238404105 104.33428022 117.58546779
H 3 1 2 1.843113304316 82.29961757 232.90984007
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1536
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.231862796899 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.245e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32686
Total number of batches ... 515
Average number of points per batch ... 63
Average number of grid points per atom ... 4669
Time for grid setup = 0.207 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4132
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8879
Total number of batches ... 142
Average number of points per batch ... 62
Average number of grid points per atom ... 1268
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20154
Total number of batches ... 318
Average number of points per batch ... 63
Average number of grid points per atom ... 2879
UseSFitting ... on
Time for X-Grid setup = 0.187 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5271636294 0.000000000000 0.01100730 0.00035295 0.0233169 0.7000
1 -575.5275928195 -0.000429190055 0.00991469 0.00033141 0.0182249 0.7000
***Turning on DIIS***
2 -575.5279254014 -0.000332581880 0.02509749 0.00088140 0.0135809 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.52875908 -0.0008336781 0.001071 0.001071 0.002794 0.000120
*** Restarting incremental Fock matrix formation ***
4 -575.52877500 -0.0000159234 0.000589 0.002066 0.003480 0.000156
5 -575.52877754 -0.0000025417 0.000570 0.001571 0.002752 0.000125
6 -575.52877890 -0.0000013556 0.000278 0.000915 0.001765 0.000069
7 -575.52878022 -0.0000013151 0.000054 0.000058 0.000149 0.000007
8 -575.52878023 -0.0000000186 0.000024 0.000033 0.000067 0.000004
9 -575.52878025 -0.0000000125 0.000008 0.000017 0.000020 0.000001
10 -575.52878025 -0.0000000004 0.000009 0.000010 0.000016 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.507521317 Eh
New exchange energy = -8.507525466 Eh
Exchange energy change after final integration = -0.000004149 Eh
Total energy after final integration = -575.528784395 Eh
Final COS-X integration done in = 0.690 sec
Total Energy : -575.52878440 Eh -15660.93441 eV
Last Energy change ... 7.2873e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.528784395355
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.1 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001654383 -0.001253080 0.001780032
2 Cl : -0.000204835 0.000168163 0.000025293
3 O : 0.005007441 0.001980858 -0.000273415
4 H : -0.002223685 0.001451219 -0.000813694
5 H : -0.000448883 -0.001231658 -0.000830254
6 H : 0.000698339 0.000863342 -0.000698344
7 H : -0.001176573 -0.001998936 0.000843674
Difference to translation invariance:
: -0.0000025780 -0.0000200925 0.0000332921
Difference to rotation invariance:
: 0.0001028741 -0.0003033984 0.0000660099
Norm of the cartesian gradient ... 0.0073859926
RMS gradient ... 0.0016117557
MAX gradient ... 0.0050074414
-------
TIMINGS
-------
Total SCF gradient time ... 1.792 sec
One electron gradient .... 0.016 sec ( 0.9%)
RI-J Coulomb gradient .... 0.142 sec ( 7.9%)
COSX gradient .... 0.852 sec ( 47.5%)
XC gradient .... 0.633 sec ( 35.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.528784395 Eh
Current gradient norm .... 0.007385993 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.019772526 0.002931801 0.072543659 0.194095126 0.213320263
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01977253 and components:
1. -0.24984489
2. 0.51175733
3. 0.12814812
4. 0.02240533
5. 0.02560298
6. -0.00098692
7. 0.20611446
8. 0.01779563
9. 0.26684494
10. -0.63775038
11. 0.04487579
12. 0.16923766
13. -0.10322050
14. -0.07944858
15. -0.07240861
16. -0.27842348
17. -0.05833564
18. 0.05813183
19. 0.01425298
Lambda that maximizes along the TS mode: 0.00000772
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00047334 step = 0.00047334
In cycle 2: lambdaN = -0.00048118 step = 0.00000784
In cycle 3: lambdaN = -0.00048118 step = 0.00000000
Lambda that minimizes along all other modes: -0.00048118
Calculated stepsize too large ( 0.3121 > 0.3000). Scaled with 0.9613.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0482370120 RMS(Int)= 0.0684561158
Iter 1: RMS(Cart)= 0.0036855350 RMS(Int)= 0.0048034038
Iter 2: RMS(Cart)= 0.0005044951 RMS(Int)= 0.0006707699
Iter 3: RMS(Cart)= 0.0000709359 RMS(Int)= 0.0000938329
Iter 4: RMS(Cart)= 0.0000099782 RMS(Int)= 0.0000131769
Iter 5: RMS(Cart)= 0.0000013861 RMS(Int)= 0.0000018432
Iter 6: RMS(Cart)= 0.0000001958 RMS(Int)= 0.0000002573
Iter 7: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000362
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002456652 0.0000050000 NO
RMS gradient 0.0016087497 0.0001000000 NO
MAX gradient 0.0037670178 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1734307282 0.0040000000 NO
........................................................
Max(Bonds) 0.0066 Max(Angles) 1.38
Max(Dihed) 9.94 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9416 0.000220 0.0047 1.9464
2. B(O 2,C 0) 2.6056 0.003767 0.0066 2.6122 0.51
3. B(H 3,C 0) 1.1025 0.000018 -0.0014 1.1011
4. B(H 4,C 0) 1.0918 0.000057 -0.0003 1.0916
5. B(H 5,C 0) 1.0955 0.000397 -0.0001 1.0954
6. B(H 6,O 2) 0.9753 0.000136 0.0001 0.9755
7. A(Cl 1,C 0,H 3) 114.93 -0.000942 -0.68 114.25
8. A(Cl 1,C 0,H 4) 106.09 -0.000469 0.06 106.15
9. A(O 2,C 0,H 4) 82.66 -0.000625 -0.56 82.09 0.27
10. A(O 2,C 0,H 3) 46.97 0.003616 1.38 48.35 0.64
11. A(Cl 1,C 0,H 5) 104.33 -0.000280 -0.17 104.16
12. A(O 2,C 0,H 5) 86.64 -0.001494 -0.14 86.50
13. A(H 3,C 0,H 5) 109.13 -0.000515 0.54 109.67
14. A(H 4,C 0,H 5) 111.25 -0.000107 0.06 111.31
15. A(H 3,C 0,H 4) 110.93 0.002160 0.56 111.49
16. A(C 0,O 2,H 6) 82.30 -0.002786 0.50 82.80 0.28
17. D(H 6,O 2,C 0,H 4) 112.78 -0.001480 9.88 122.66
18. D(H 6,O 2,C 0,H 5) 0.84 -0.001686 9.73 10.57
19. D(H 6,O 2,C 0,H 3) -119.42 -0.000365 9.94 -109.49
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 50 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.216251 1.067008 -0.078848
Cl -5.149082 1.296017 -0.082754
O -0.652149 1.539846 0.080463
H -2.650307 2.008166 0.000916
H -2.992468 0.396608 0.753007
H -3.001607 0.590667 -1.041643
H -0.665306 1.249047 -0.850571
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.077834 2.016354 -0.149002
1 Cl 17.0000 0 35.453 -9.730355 2.449118 -0.156382
2 O 8.0000 0 15.999 -1.232382 2.909888 0.152053
3 H 1.0000 0 1.008 -5.008355 3.794883 0.001732
4 H 1.0000 0 1.008 -5.654945 0.749480 1.422978
5 H 1.0000 0 1.008 -5.672215 1.116199 -1.968421
6 H 1.0000 0 1.008 -1.257245 2.360357 -1.607347
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 1.946354198476 0.00000000 0.00000000
O 1 2 0 2.612197957912 162.47628558 0.00000000
H 1 2 3 1.101104933811 114.20378045 353.18905575
H 1 2 4 1.091558276935 106.10393385 123.06464290
H 1 2 5 1.095421228456 104.12191445 117.50184431
H 3 1 2 0.975480381914 82.79561585 242.19239105
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
Cl 1 0 0 3.678076394727 0.00000000 0.00000000
O 1 2 0 4.936338748043 162.47628558 0.00000000
H 1 2 3 2.080786769612 114.20378045 353.18905575
H 1 2 4 2.062746202622 106.10393385 123.06464290
H 1 2 5 2.070046123066 104.12191445 117.50184431
H 3 1 2 1.843390770831 82.79561585 242.19239105
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021
------------------------------------------------------------------------------
Reading SHARK input file cmmd.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 7
Number of basis functions ... 66
Number of shells ... 32
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Finite Nucleus Model ... NOT USED
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 193
# of shells in Aux-J ... 67
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Integral threshold ... 2.500000e-11
Primitive cut-off ... 2.500000e-12
Primitive pair pre-selection threshold ... 2.500000e-12
Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32
Organizing shell pair data ... done ( 0.0 sec)
Shell pair information
Total number of shell pairs ... 528
Shell pairs after pre-screening ... 503
Total number of primitive shell pairs ... 2014
Primitive shell pairs kept ... 1535
la=0 lb=0: 162 shell pairs
la=1 lb=0: 190 shell pairs
la=1 lb=1: 63 shell pairs
la=2 lb=0: 51 shell pairs
la=2 lb=1: 31 shell pairs
la=2 lb=2: 6 shell pairs
Calculating one electron integrals ... done ( 0.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.042154850479 Eh
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.250e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Total number of grid points ... 32669
Total number of batches ... 514
Average number of points per batch ... 63
Average number of grid points per atom ... 4667
Time for grid setup = 0.214 sec
--------------------
COSX GRID GENERATION
--------------------
GRIDX 1
-------
General Integration Accuracy IntAcc ... 3.816
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 4133
Total number of batches ... 68
Average number of points per batch ... 60
Average number of grid points per atom ... 590
UseSFitting ... on
GRIDX 2
-------
General Integration Accuracy IntAcc ... 4.020
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 8887
Total number of batches ... 143
Average number of points per batch ... 62
Average number of grid points per atom ... 1270
UseSFitting ... on
GRIDX 3
-------
General Integration Accuracy IntAcc ... 4.338
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set ... on
Rotationally invariant grid construction ... off
Total number of grid points ... 20167
Total number of batches ... 320
Average number of points per batch ... 63
Average number of grid points per atom ... 2881
UseSFitting ... on
Time for X-Grid setup = 0.199 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -575.5255141336 0.000000000000 0.01799368 0.00052499 0.0381707 0.7000
1 -575.5264890622 -0.000974928594 0.01622165 0.00049158 0.0297999 0.7000
***Turning on DIIS***
2 -575.5272446002 -0.000755538064 0.04110061 0.00130500 0.0221848 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -575.52913800 -0.0018933963 0.001614 0.001614 0.004576 0.000176
*** Restarting incremental Fock matrix formation ***
4 -575.52916396 -0.0000259596 0.000821 0.002892 0.005787 0.000217
5 -575.52917046 -0.0000065017 0.000793 0.002484 0.004634 0.000197
6 -575.52917196 -0.0000015044 0.000481 0.001263 0.003011 0.000112
7 -575.52917555 -0.0000035842 0.000075 0.000078 0.000224 0.000011
8 -575.52917556 -0.0000000173 0.000052 0.000064 0.000131 0.000007
9 -575.52917561 -0.0000000487 0.000017 0.000032 0.000053 0.000002
10 -575.52917561 -0.0000000012 0.000013 0.000014 0.000033 0.000001
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
Old exchange energy = -8.506985859 Eh
New exchange energy = -8.506960660 Eh
Exchange energy change after final integration = 0.000025200 Eh
Total energy after final integration = -575.529150415 Eh
Final COS-X integration done in = 0.688 sec
Total Energy : -575.52915041 Eh -15660.94437 eV
Last Energy change ... -8.7812e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
**** ENERGY FILE WAS UPDATED (cmmd.en.tmp) ****
**** THE GBW FILE WAS UPDATED (cmmd.gbw) ****
**** DENSITY cmmd.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 0 min 6 sec
Maximum memory used throughout the entire SCF-calculation: 48.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -575.529150414660
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 7
Basis set dimensions ... 66
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
SHARK Integral package ... ON
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
RI-J gradient (SHARK) ... done ( 0.1 sec)
COSX-gradient ... done ( 0.9 sec)
Exchange-correlation gradient ... done
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001765854 -0.001114263 0.002767502
2 Cl : -0.000609616 0.000157874 -0.000065615
3 O : 0.006021987 0.001498035 0.000387361
4 H : -0.002411296 0.001748929 -0.001757625
5 H : -0.000451480 -0.001450100 -0.000899713
6 H : 0.000395390 0.000742534 -0.000950803
7 H : -0.001204514 -0.001603373 0.000416385
Difference to translation invariance:
: -0.0000253838 -0.0000203635 -0.0001025077
Difference to rotation invariance:
: -0.0003002702 -0.0003156924 0.0000559957
Norm of the cartesian gradient ... 0.0084831267
RMS gradient ... 0.0018511700
MAX gradient ... 0.0060219865
-------
TIMINGS
-------
Total SCF gradient time ... 1.912 sec
One electron gradient .... 0.016 sec ( 0.8%)
RI-J Coulomb gradient .... 0.148 sec ( 7.7%)
COSX gradient .... 0.887 sec ( 46.4%)
XC gradient .... 0.700 sec ( 36.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 7
Number of internal coordinates .... 19
Current Energy .... -575.529150415 Eh
Current gradient norm .... 0.008483127 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done
Dimension of the hessian .... 19
Lowest eigenvalues of the Hessian:
-0.019684196 0.002016470 0.072553054 0.194014911 0.213318182
Hessian has 1 negative eigenvalues
Taking P-RFO step
Searching for lambda that maximizes along the lowest mode
TS mode is mode number 0 with eigenvalue -0.01968420 and components:
1. -0.24816543
2. 0.51755777
3. 0.12771909
4. 0.02229115
5. 0.02571489
6. -0.00090621
7. 0.20350724
8. 0.01763736
9. 0.26566776
10. -0.63271879
11. 0.04410603
12. 0.16876816
13. -0.10234769
14. -0.07953712
15. -0.06969033
16. -0.27927778
17. -0.02982954
18. 0.08659060
19. 0.04436500
Lambda that maximizes along the TS mode: 0.00000678
Searching for lambda that minimizes along all other modes
In cycle 1: lambdaN = -0.00056494 step = 0.00056494
In cycle 2: lambdaN = -0.00059144 step = 0.00002650
In cycle 3: lambdaN = -0.00059147 step = 0.00000004
In cycle 4: lambdaN = -0.00059147 step = 0.00000000
Lambda that minimizes along all other modes: -0.00059147
Calculated stepsize too large ( 0.3855 > 0.3000). Scaled with 0.7782.
The final length of the internal step .... 0.3000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0688247202
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0481272062 RMS(Int)= 0.0684801768
Iter 1: RMS(Cart)= 0.0037533560 RMS(Int)= 0.0048949379
Iter 2: RMS(Cart)= 0.0005204869 RMS(Int)= 0.0006897569
Iter 3: RMS(Cart)= 0.0000737902 RMS(Int)= 0.0000976046
Iter 4: RMS(Cart)= 0.0000105050 RMS(Int)= 0.0000138176
Iter 5: RMS(Cart)= 0.0000014696 RMS(Int)= 0.0000019537
Iter 6: RMS(Cart)= 0.0000002102 RMS(Int)= 0.0000002753
Iter 7: RMS(Cart)= 0.0000000293 RMS(Int)= 0.0000000391
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003660193 0.0000050000 NO
RMS gradient 0.0018416119 0.0001000000 NO
MAX gradient 0.0047735554 0.0003000000 NO
RMS step 0.0688247202 0.0020000000 NO
MAX step 0.1754222137 0.0040000000 NO
........................................................
Max(Bonds) 0.0050 Max(Angles) 1.18
Max(Dihed) 10.05 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value comp.(TS mode)
----------------------------------------------------------------------------
1. B(Cl 1,C 0) 1.9464 0.000621 0.0023 1.9487
2. B(O 2,C 0) 2.6122 0.004774 -0.0050 2.6072 0.52
3. B(H 3,C 0) 1.1011 0.000131 -0.0011 1.1000
4. B(H 4,C 0) 1.0916 0.000121 -0.0001 1.0914
5. B(H 5,C 0) 1.0954 0.000581 -0.0005 1.0949
6. B(H 6,O 2) 0.9755 0.000068 0.0002 0.9757
7. A(Cl 1,C 0,H 3) 114.20 -0.000917 -0.48 113.73
8. A(Cl 1,C 0,H 4) 106.10 -0.000489 0.19 106.29
9. A(O 2,C 0,H 4) 82.15 -0.000954 -0.74 81.41 0.27
10. A(O 2,C 0,H 3) 48.42 0.004101 1.18 49.60 0.63
11. A(Cl 1,C 0,H 5) 104.12 -0.000759 0.06 104.19
12. A(O 2,C 0,H 5) 86.56 -0.001142 -0.37 86.19
13. A(H 3,C 0,H 5) 109.55 -0.000666 0.57 110.12
14. A(H 4,C 0,H 5) 111.26 -0.000147 0.01 111.27
15. A(H 3,C 0,H 4) 111.37 0.002739 -0.06 111.31
16. A(C 0,O 2,H 6) 82.80 -0.002653 1.06 83.86 0.28
17. D(H 6,O 2,C 0,H 4) 122.63 -0.001489 10.05 132.68
18. D(H 6,O 2,C 0,H 5) 10.61 -0.001652 9.89 20.50
19. D(H 6,O 2,C 0,H 3) -109.49 0.000502 9.62 -99.88
----------------------------------------------------------------------------
----------------------------------------------------------------------------
WARNING !!!
The optimization did not converge but reached the maximum number of
optimization cycles.
Please check your results very carefully.
----------------------------------------------------------------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... cmmd.gbw
Electron density ... cmmd.scfp
The origin for moment calculation is the CENTER OF MASS = (-6.744231, 2.439866 -0.113143)
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -9.37836 -0.15668 0.02202
Nuclear contribution : 6.81546 -0.83377 -0.79045
-----------------------------------------
Total Dipole Moment : -2.56290 -0.99045 -0.76844
-----------------------------------------
Magnitude (a.u.) : 2.85306
Magnitude (Debye) : 7.25190
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 3.128980 0.070461 0.070282
Rotational constants in MHz : 93804.460819 2112.372071 2107.007671
Dipole components along the rotational axes:
x,y,z [a.u.] : -2.610025 1.141418 -0.157701
x,y,z [Debye]: -6.634157 2.901255 -0.400845
Timings for individual modules:
Sum of individual times ... 492.744 sec (= 8.212 min)
GTO integral calculation ... 7.719 sec (= 0.129 min) 1.6 %
SCF iterations ... 373.013 sec (= 6.217 min) 75.7 %
SCF Gradient evaluation ... 111.250 sec (= 1.854 min) 22.6 %
Geometry relaxation ... 0.762 sec (= 0.013 min) 0.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 8 minutes 14 seconds 247 msec