kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
nmrproject/Vanilla/m-Coumaricacid/orca_sscc.out

3039 lines
127 KiB
Plaintext
Raw Blame History

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
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 : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
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)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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: 7.0.0
For citations please refer to: https://libxc.gitlab.io
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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 12:05:33 2026
* Host name: algochem-pc1
* Process ID: 28429
* Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.579374 0.385663 -0.048745
C 3.544755 -0.498489 0.016542
C 2.239493 0.193213 -0.040537
C 1.090098 -0.526312 0.010773
C -0.282443 -0.025993 -0.031257
C -0.601400 1.349489 -0.133565
C -1.939905 1.755993 -0.168112
C -2.983250 0.821444 -0.102963
C -2.682165 -0.551593 -0.001128
O -3.722041 -1.425720 0.059106
C -1.338534 -0.964391 0.034165
O 3.718244 -1.704662 0.110051
H 5.389833 -0.166187 -0.003387
H 2.256300 1.290166 -0.124288
H 1.214014 -1.620948 0.094671
H 0.200834 2.098839 -0.185567
H -2.182420 2.826602 -0.247704
H -4.037675 1.131754 -0.129482
H -3.364965 -2.330855 0.126202
H -1.098149 -2.038012 0.114320
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.653763 0.728797 -0.092115
1 C 6.0000 0 12.011 6.698616 -0.942008 0.031260
2 C 6.0000 0 12.011 4.232028 0.365120 -0.076604
3 C 6.0000 0 12.011 2.059987 -0.994586 0.020358
4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067
5 C 6.0000 0 12.011 -1.136481 2.550165 -0.252401
6 C 6.0000 0 12.011 -3.665889 3.318346 -0.317686
7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572
8 C 6.0000 0 12.011 -5.068557 -1.042360 -0.002132
9 O 8.0000 0 15.999 -7.033638 -2.694220 0.111694
10 C 6.0000 0 12.011 -2.529463 -1.822435 0.064562
11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966
12 H 1.0000 0 1.008 10.185308 -0.314048 -0.006401
13 H 1.0000 0 1.008 4.263789 2.438060 -0.234870
14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902
15 H 1.0000 0 1.008 0.379521 3.966231 -0.350671
16 H 1.0000 0 1.008 -4.124176 5.341504 -0.468093
17 H 1.0000 0 1.008 -7.630100 2.138705 -0.244686
18 H 1.0000 0 1.008 -6.358862 -4.404678 0.238487
19 H 1.0000 0 1.008 -2.075201 -3.851285 0.216033
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362506376731 0.00000000 0.00000000
C 2 1 0 1.478316122380 111.40648627 0.00000000
C 3 2 1 1.357003245298 119.88780528 179.95396692
C 4 3 2 1.461490478704 127.79623059 179.96862322
C 5 4 3 1.415680481972 123.11237907 359.84880773
C 6 5 4 1.399297906898 119.97059905 180.02158909
C 7 6 5 1.402210759703 121.12995993 0.00000000
C 8 7 6 1.409344935713 119.58473044 0.00000000
O 9 8 7 1.359804486778 117.78149935 180.02324558
C 9 8 7 1.406055492793 119.47120655 0.02316444
O 2 1 3 1.222168430345 122.43198805 179.99692690
H 1 2 3 0.981549571517 105.06651930 179.97137296
H 3 2 1 1.100273870206 117.12531607 359.95067339
H 4 3 2 1.104817641946 115.67179124 0.00000000
H 6 5 4 1.099003649339 120.09531939 0.00000000
H 7 6 5 1.100614393223 119.67920357 179.99882191
H 8 7 6 1.099457881906 121.62562736 180.00207329
H 10 9 8 0.975333025800 108.64130012 179.96117695
H 11 9 8 1.103119134043 119.72240170 179.96966938
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.574763907744 0.00000000 0.00000000
C 2 1 0 2.793612610659 111.40648627 0.00000000
C 3 2 1 2.564364496456 119.88780528 179.95396692
C 4 3 2 2.761816752084 127.79623059 179.96862322
C 5 4 3 2.675248404065 123.11237907 359.84880773
C 6 5 4 2.644289823807 119.97059905 180.02158909
C 7 6 5 2.649794317876 121.12995993 0.00000000
C 8 7 6 2.663275956726 119.58473044 0.00000000
O 9 8 7 2.569658075687 117.78149935 180.02324558
C 9 8 7 2.657059810475 119.47120655 0.02316444
O 2 1 3 2.309563622876 122.43198805 179.99692690
H 1 2 3 1.854859877035 105.06651930 179.97137296
H 3 2 1 2.079216287000 117.12531607 359.95067339
H 4 3 2 2.087802771203 115.67179124 0.00000000
H 6 5 4 2.076815917430 120.09531939 0.00000000
H 7 6 5 2.079859782244 119.67920357 179.99882191
H 8 7 6 2.077674292584 121.62562736 180.00207329
H 10 9 8 1.843112308132 108.64130012 179.96117695
H 11 9 8 2.084593056429 119.72240170 179.96966938
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- 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, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 1364
Number of shells ... 420
Maximum angular momentum ... 4
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
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 7004
# of shells in Aux-J ... 1572
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7004
# of shells in Aux-JK ... 1572
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7004
# of shells in Aux-C ... 1572
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 420
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 88410
Shell pairs after pre-screening ... 53752
Total number of primitive shell pairs ... 168826
Primitive shell pairs kept ... 80197
la=0 lb=0: 7393 shell pairs
la=1 lb=0: 12373 shell pairs
la=1 lb=1: 5276 shell pairs
la=2 lb=0: 7560 shell pairs
la=2 lb=1: 6475 shell pairs
la=2 lb=2: 2009 shell pairs
la=3 lb=0: 3807 shell pairs
la=3 lb=1: 3292 shell pairs
la=3 lb=2: 1971 shell pairs
la=3 lb=3: 522 shell pairs
la=4 lb=0: 1159 shell pairs
la=4 lb=1: 957 shell pairs
la=4 lb=2: 602 shell pairs
la=4 lb=3: 305 shell pairs
la=4 lb=4: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 1364 fit in memory
:Max Core in MB = 4096.00
MB in use = 73.69
MB left = 4022.31
MB needed = 28.41
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905177220847 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.734e-06
Time for diagonalization ... 0.190 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.130 sec
Total time needed ... 0.332 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... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Diffuse basis detected: some atoms will have their outermost
angular grid increased by 1.
Total number of grid points ... 102800
Total number of batches ... 1616
Average number of points per batch ... 63
Average number of grid points per atom ... 5140
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 8.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 166.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7004
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 1364
Nuclear Repulsion ENuc .... 614.9051772208 Eh
Convergence Acceleration:
AO-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
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
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
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
------------------------------
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 ( 0.4 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 85.998707479
EX = -72.797221143
EC = -2.868620063
EX+EC = -75.665841206
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.5 sec
Maximum memory used throughout the entire GUESS-calculation: 136.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.7444476436986633 0.00e+00 8.57e-04 4.66e-02 2.88e-01 0.700 7.4
Warning: op=0 Small HOMO/LUMO gap ( 0.095) - skipping pre-diagonalization
Will do a full diagonalization
2 -572.8980896765034458 -1.54e-01 5.62e-04 1.39e-02 8.33e-02 0.700 8.0
***Turning on AO-DIIS***
3 -572.9477599844525457 -4.97e-02 2.57e-04 7.70e-03 2.30e-02 0.700 7.6
4 -572.9783781920699539 -3.06e-02 4.33e-04 1.50e-02 1.07e-02 0.000 8.5
5 -573.0488649617117289 -7.05e-02 1.31e-04 3.30e-03 7.54e-03 0.000 7.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -573.0495360003020551 -6.71e-04 6.83e-05 1.86e-03 2.69e-03 7.4
*** Restarting incremental Fock matrix formation ***
7 -573.0495962555434062 -6.03e-05 6.58e-05 2.64e-03 4.83e-04 7.3
8 -573.0495594269979165 3.68e-05 1.88e-05 7.71e-04 1.23e-03 6.5
9 -573.0496079685550512 -4.85e-05 1.54e-05 5.10e-04 1.22e-04 6.8
10 -573.0496055334029961 2.44e-06 4.49e-06 1.53e-04 3.20e-04 5.6
11 -573.0496090412187868 -3.51e-06 5.96e-06 2.19e-04 7.36e-05 5.7
12 -573.0496089533386339 8.79e-08 2.45e-06 7.90e-05 1.13e-04 5.7
13 -573.0496092166439439 -2.63e-07 2.49e-06 8.17e-05 2.00e-05 5.5
14 -573.0496089320907913 2.85e-07 1.45e-06 4.41e-05 2.98e-05 5.5
15 -573.0496093667139803 -4.35e-07 1.41e-06 3.39e-05 6.62e-06 5.3
16 -573.0496096736743539 -3.07e-07 7.76e-07 2.44e-05 1.45e-05 5.2
17 -573.0496093889597660 2.85e-07 1.80e-06 4.30e-05 2.88e-06 4.9
18 -573.0496093024886477 8.65e-08 9.28e-07 2.15e-05 5.10e-06 5.3
19 -573.0496096183725285 -3.16e-07 2.17e-06 5.26e-05 1.06e-06 5.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -573.04960964173790 Eh -15593.47264 eV
Components:
Nuclear Repulsion : 614.90517722084689 Eh 16732.42053 eV
Electronic Energy : -1187.95478686258480 Eh -32325.89317 eV
One Electron Energy: -1999.13984833627683 Eh -54399.36088 eV
Two Electron Energy: 811.18506147369203 Eh 22073.46772 eV
Virial components:
Potential Energy : -1143.47079386442783 Eh -31115.42218 eV
Kinetic Energy : 570.42118422269004 Eh 15521.94954 eV
Virial Ratio : 2.00460786782074
DFT components:
N(Alpha) : 43.000059435438 electrons
N(Beta) : 43.000059435438 electrons
N(Total) : 86.000118870876 electrons
E(X) : -73.971364158318 Eh
E(C) : -2.872049153611 Eh
E(XC) : -76.843413311929 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.1588e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.2611e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1721e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6917e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0589e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.5905e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.800773 -511.5950
1 2.0000 -18.798640 -511.5370
2 2.0000 -18.735557 -509.8204
3 2.0000 -10.009966 -272.3850
4 2.0000 -9.966916 -271.2136
5 2.0000 -9.922266 -269.9986
6 2.0000 -9.920004 -269.9370
7 2.0000 -9.910711 -269.6842
8 2.0000 -9.909551 -269.6526
9 2.0000 -9.908388 -269.6209
10 2.0000 -9.905645 -269.5463
11 2.0000 -9.903631 -269.4915
12 2.0000 -1.012941 -27.5635
13 2.0000 -0.994067 -27.0499
14 2.0000 -0.924738 -25.1634
15 2.0000 -0.794497 -21.6194
16 2.0000 -0.738626 -20.0990
17 2.0000 -0.690694 -18.7947
18 2.0000 -0.681528 -18.5453
19 2.0000 -0.615137 -16.7387
20 2.0000 -0.579517 -15.7695
21 2.0000 -0.557095 -15.1593
22 2.0000 -0.521058 -14.1787
23 2.0000 -0.478426 -13.0186
24 2.0000 -0.475711 -12.9447
25 2.0000 -0.450136 -12.2488
26 2.0000 -0.432908 -11.7800
27 2.0000 -0.423058 -11.5120
28 2.0000 -0.402133 -10.9426
29 2.0000 -0.401039 -10.9128
30 2.0000 -0.389472 -10.5981
31 2.0000 -0.383786 -10.4433
32 2.0000 -0.367341 -9.9959
33 2.0000 -0.356299 -9.6954
34 2.0000 -0.342901 -9.3308
35 2.0000 -0.329927 -8.9778
36 2.0000 -0.326388 -8.8815
37 2.0000 -0.313544 -8.5320
38 2.0000 -0.286740 -7.8026
39 2.0000 -0.275187 -7.4882
40 2.0000 -0.237102 -6.4519
41 2.0000 -0.231756 -6.3064
42 2.0000 -0.212789 -5.7903
43 0.0000 -0.109873 -2.9898
44 0.0000 -0.053366 -1.4522
45 0.0000 -0.028687 -0.7806
46 0.0000 -0.028421 -0.7734
47 0.0000 -0.012731 -0.3464
48 0.0000 -0.005034 -0.1370
49 0.0000 0.009927 0.2701
50 0.0000 0.015330 0.4172
51 0.0000 0.027868 0.7583
52 0.0000 0.029302 0.7974
53 0.0000 0.040789 1.1099
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.349172
1 C : 0.448454
2 C : -0.155125
3 C : -0.037139
4 C : 0.075463
5 C : -0.143162
6 C : -0.053288
7 C : -0.143644
8 C : 0.203957
9 O : -0.359428
10 C : -0.111110
11 O : -0.447543
12 H : 0.261052
13 H : 0.082437
14 H : 0.105710
15 H : 0.103749
16 H : 0.096795
17 H : 0.117944
18 H : 0.247123
19 H : 0.056927
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.786751 s : 3.786751
pz : 1.732747 p : 4.525403
px : 1.245628
py : 1.547029
dz2 : 0.004345 d : 0.034286
dxz : 0.003723
dyz : 0.005847
dx2y2 : 0.005296
dxy : 0.015076
f0 : 0.000448 f : 0.002530
f+1 : 0.000471
f-1 : 0.000294
f+2 : 0.000061
f-2 : 0.000329
f+3 : 0.000407
f-3 : 0.000519
g0 : 0.000012 g : 0.000202
g+1 : 0.000010
g-1 : 0.000016
g+2 : 0.000004
g-2 : 0.000027
g+3 : 0.000005
g-3 : 0.000020
g+4 : 0.000054
g-4 : 0.000054
1 C s : 2.994903 s : 2.994903
pz : 0.782273 p : 2.312644
px : 0.787630
py : 0.742741
dz2 : 0.009014 d : 0.223021
dxz : 0.031940
dyz : 0.057277
dx2y2 : 0.050887
dxy : 0.073903
f0 : 0.002338 f : 0.019396
f+1 : 0.001031
f-1 : 0.001546
f+2 : 0.001955
f-2 : 0.002556
f+3 : 0.006591
f-3 : 0.003379
g0 : 0.000054 g : 0.001581
g+1 : 0.000075
g-1 : 0.000172
g+2 : 0.000120
g-2 : 0.000108
g+3 : 0.000041
g-3 : 0.000188
g+4 : 0.000441
g-4 : 0.000380
2 C s : 3.199341 s : 3.199341
pz : 0.997601 p : 2.857171
px : 0.896281
py : 0.963290
dz2 : 0.007602 d : 0.090403
dxz : 0.017704
dyz : 0.007202
dx2y2 : 0.035835
dxy : 0.022060
f0 : 0.001248 f : 0.007733
f+1 : 0.000812
f-1 : 0.000762
f+2 : 0.000444
f-2 : 0.000674
f+3 : 0.002428
f-3 : 0.001366
g0 : 0.000013 g : 0.000477
g+1 : 0.000027
g-1 : 0.000016
g+2 : 0.000032
g-2 : 0.000029
g+3 : 0.000003
g-3 : 0.000082
g+4 : 0.000148
g-4 : 0.000127
3 C s : 3.191717 s : 3.191717
pz : 0.871005 p : 2.726295
px : 0.874569
py : 0.980721
dz2 : 0.006936 d : 0.110557
dxz : 0.028242
dyz : 0.004988
dx2y2 : 0.043674
dxy : 0.026717
f0 : 0.001202 f : 0.008090
f+1 : 0.000762
f-1 : 0.000672
f+2 : 0.000576
f-2 : 0.000838
f+3 : 0.002559
f-3 : 0.001480
g0 : 0.000013 g : 0.000480
g+1 : 0.000044
g-1 : 0.000013
g+2 : 0.000029
g-2 : 0.000028
g+3 : 0.000008
g-3 : 0.000076
g+4 : 0.000139
g-4 : 0.000129
4 C s : 3.175238 s : 3.175238
pz : 0.936453 p : 2.578668
px : 0.809868
py : 0.832346
dz2 : 0.007378 d : 0.158995
dxz : 0.024867
dyz : 0.027655
dx2y2 : 0.049420
dxy : 0.049674
f0 : 0.001729 f : 0.011093
f+1 : 0.000927
f-1 : 0.000849
f+2 : 0.000923
f-2 : 0.001022
f+3 : 0.003253
f-3 : 0.002390
g0 : 0.000015 g : 0.000543
g+1 : 0.000033
g-1 : 0.000038
g+2 : 0.000032
g-2 : 0.000035
g+3 : 0.000034
g-3 : 0.000068
g+4 : 0.000140
g-4 : 0.000147
5 C s : 3.180748 s : 3.180748
pz : 0.966391 p : 2.844382
px : 0.947871
py : 0.930120
dz2 : 0.006652 d : 0.109216
dxz : 0.015473
dyz : 0.015469
dx2y2 : 0.025865
dxy : 0.045757
f0 : 0.001298 f : 0.008325
f+1 : 0.000801
f-1 : 0.000841
f+2 : 0.001121
f-2 : 0.000370
f+3 : 0.002045
f-3 : 0.001848
g0 : 0.000015 g : 0.000491
g+1 : 0.000026
g-1 : 0.000024
g+2 : 0.000031
g-2 : 0.000032
g+3 : 0.000035
g-3 : 0.000050
g+4 : 0.000152
g-4 : 0.000126
6 C s : 3.147652 s : 3.147652
pz : 0.935520 p : 2.794699
px : 0.884572
py : 0.974606
dz2 : 0.006030 d : 0.101992
dxz : 0.025212
dyz : 0.007641
dx2y2 : 0.035692
dxy : 0.027416
f0 : 0.001307 f : 0.008442
f+1 : 0.000752
f-1 : 0.000841
f+2 : 0.000517
f-2 : 0.001086
f+3 : 0.002129
f-3 : 0.001810
g0 : 0.000014 g : 0.000503
g+1 : 0.000040
g-1 : 0.000018
g+2 : 0.000031
g-2 : 0.000032
g+3 : 0.000032
g-3 : 0.000054
g+4 : 0.000137
g-4 : 0.000145
7 C s : 3.192690 s : 3.192690
pz : 0.976837 p : 2.857487
px : 0.986228
py : 0.894422
dz2 : 0.006512 d : 0.084745
dxz : 0.008733
dyz : 0.021526
dx2y2 : 0.028298
dxy : 0.019676
f0 : 0.001321 f : 0.008232
f+1 : 0.000908
f-1 : 0.000828
f+2 : 0.000610
f-2 : 0.000892
f+3 : 0.002112
f-3 : 0.001560
g0 : 0.000015 g : 0.000491
g+1 : 0.000018
g-1 : 0.000030
g+2 : 0.000034
g-2 : 0.000030
g+3 : 0.000032
g-3 : 0.000053
g+4 : 0.000133
g-4 : 0.000145
8 C s : 3.082521 s : 3.082521
pz : 0.933752 p : 2.537257
px : 0.809848
py : 0.793656
dz2 : 0.007335 d : 0.160002
dxz : 0.038322
dyz : 0.035068
dx2y2 : 0.061974
dxy : 0.017304
f0 : 0.002227 f : 0.015336
f+1 : 0.001069
f-1 : 0.001142
f+2 : 0.001093
f-2 : 0.002454
f+3 : 0.004050
f-3 : 0.003300
g0 : 0.000033 g : 0.000927
g+1 : 0.000090
g-1 : 0.000074
g+2 : 0.000050
g-2 : 0.000081
g+3 : 0.000049
g-3 : 0.000090
g+4 : 0.000247
g-4 : 0.000212
9 O s : 3.795132 s : 3.795132
pz : 1.768886 p : 4.523100
px : 1.505873
py : 1.248342
dz2 : 0.004275 d : 0.038146
dxz : 0.007676
dyz : 0.004211
dx2y2 : 0.010025
dxy : 0.011959
f0 : 0.000489 f : 0.002831
f+1 : 0.000336
f-1 : 0.000497
f+2 : 0.000055
f-2 : 0.000387
f+3 : 0.000601
f-3 : 0.000467
g0 : 0.000013 g : 0.000218
g+1 : 0.000020
g-1 : 0.000009
g+2 : 0.000008
g-2 : 0.000024
g+3 : 0.000010
g-3 : 0.000017
g+4 : 0.000050
g-4 : 0.000067
10 C s : 3.185028 s : 3.185028
pz : 0.997751 p : 2.836865
px : 0.898557
py : 0.940556
dz2 : 0.007637 d : 0.080364
dxz : 0.023277
dyz : 0.006352
dx2y2 : 0.020127
dxy : 0.022971
f0 : 0.001408 f : 0.008370
f+1 : 0.000840
f-1 : 0.000836
f+2 : 0.000546
f-2 : 0.001052
f+3 : 0.002078
f-3 : 0.001610
g0 : 0.000015 g : 0.000483
g+1 : 0.000037
g-1 : 0.000016
g+2 : 0.000031
g-2 : 0.000029
g+3 : 0.000029
g-3 : 0.000054
g+4 : 0.000134
g-4 : 0.000137
11 O s : 3.892871 s : 3.892871
pz : 1.425788 p : 4.514556
px : 1.772582
py : 1.316185
dz2 : 0.003658 d : 0.037007
dxz : 0.000816
dyz : 0.013811
dx2y2 : 0.009468
dxy : 0.009254
f0 : 0.000395 f : 0.002898
f+1 : 0.000056
f-1 : 0.000232
f+2 : 0.000729
f-2 : 0.000104
f+3 : 0.000817
f-3 : 0.000564
g0 : 0.000009 g : 0.000211
g+1 : 0.000002
g-1 : 0.000048
g+2 : 0.000018
g-2 : 0.000008
g+3 : 0.000009
g-3 : 0.000034
g+4 : 0.000041
g-4 : 0.000043
12 H s : 0.647902 s : 0.647902
pz : 0.033868 p : 0.081666
px : 0.022117
py : 0.025681
dz2 : 0.000547 d : 0.009133
dxz : 0.002627
dyz : 0.001304
dx2y2 : 0.002719
dxy : 0.001937
f0 : 0.000035 f : 0.000247
f+1 : 0.000020
f-1 : 0.000012
f+2 : 0.000012
f-2 : 0.000048
f+3 : 0.000077
f-3 : 0.000043
13 H s : 0.867702 s : 0.867702
pz : 0.017212 p : 0.045825
px : 0.013422
py : 0.015190
dz2 : 0.000243 d : 0.004006
dxz : 0.000058
dyz : 0.001563
dx2y2 : 0.000616
dxy : 0.001527
f0 : 0.000007 f : 0.000030
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000010
f-2 : 0.000000
f+3 : 0.000010
f-3 : 0.000000
14 H s : 0.843218 s : 0.843218
pz : 0.014165 p : 0.046967
px : 0.015818
py : 0.016983
dz2 : 0.000231 d : 0.004076
dxz : 0.000118
dyz : 0.001367
dx2y2 : 0.000809
dxy : 0.001552
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000001
f+3 : 0.000010
f-3 : 0.000003
15 H s : 0.845012 s : 0.845012
pz : 0.018829 p : 0.047325
px : 0.016524
py : 0.011972
dz2 : 0.000242 d : 0.003884
dxz : 0.000834
dyz : 0.000698
dx2y2 : 0.001546
dxy : 0.000564
f0 : 0.000007 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000001
f-2 : 0.000009
f+3 : 0.000006
f-3 : 0.000004
16 H s : 0.856457 s : 0.856457
pz : 0.017721 p : 0.043004
px : 0.011467
py : 0.013816
dz2 : 0.000216 d : 0.003717
dxz : 0.000127
dyz : 0.001344
dx2y2 : 0.000667
dxy : 0.001363
f0 : 0.000006 f : 0.000027
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000002
f+3 : 0.000006
f-3 : 0.000004
17 H s : 0.836996 s : 0.836996
pz : 0.017149 p : 0.041326
px : 0.013570
py : 0.010608
dz2 : 0.000209 d : 0.003706
dxz : 0.001361
dyz : 0.000120
dx2y2 : 0.000784
dxy : 0.001232
f0 : 0.000007 f : 0.000028
f+1 : 0.000000
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000003
f+3 : 0.000006
f-3 : 0.000004
18 H s : 0.651035 s : 0.651035
pz : 0.040178 p : 0.091829
px : 0.027752
py : 0.023899
dz2 : 0.000583 d : 0.009759
dxz : 0.000589
dyz : 0.003773
dx2y2 : 0.002164
dxy : 0.002651
f0 : 0.000039 f : 0.000254
f+1 : 0.000008
f-1 : 0.000029
f+2 : 0.000038
f-2 : 0.000025
f+3 : 0.000052
f-3 : 0.000062
19 H s : 0.891685 s : 0.891685
pz : 0.019866 p : 0.047289
px : 0.012643
py : 0.014779
dz2 : 0.000287 d : 0.004065
dxz : 0.000139
dyz : 0.001456
dx2y2 : 0.000717
dxy : 0.001466
f0 : 0.000007 f : 0.000033
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000008
f-3 : 0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.585390
1 C : -0.602895
2 C : 0.109812
3 C : 0.128340
4 C : -0.098123
5 C : 0.110647
6 C : 0.095972
7 C : 0.120377
8 C : -0.250767
9 O : 0.594794
10 C : 0.126365
11 O : 0.222057
12 H : -0.326957
13 H : -0.087365
14 H : -0.067293
15 H : -0.084841
16 H : -0.080720
17 H : -0.077947
18 H : -0.336331
19 H : -0.080516
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.069413 s : 3.069413
pz : 1.469127 p : 4.159642
px : 1.221082
py : 1.469433
dz2 : 0.021339 d : 0.167087
dxz : 0.019024
dyz : 0.015236
dx2y2 : 0.053844
dxy : 0.057643
f0 : 0.001476 f : 0.017380
f+1 : 0.001432
f-1 : 0.000959
f+2 : 0.000149
f-2 : 0.002524
f+3 : 0.005835
f-3 : 0.005005
g0 : 0.000054 g : 0.001088
g+1 : 0.000127
g-1 : 0.000093
g+2 : 0.000092
g-2 : 0.000143
g+3 : 0.000063
g-3 : 0.000116
g+4 : 0.000071
g-4 : 0.000329
1 C s : 2.612080 s : 2.612080
pz : 0.701647 p : 2.595786
px : 0.889826
py : 1.004312
dz2 : 0.095948 d : 1.188705
dxz : 0.122848
dyz : 0.217283
dx2y2 : 0.323461
dxy : 0.429165
f0 : 0.009877 f : 0.191613
f+1 : 0.007804
f-1 : 0.015249
f+2 : 0.022388
f-2 : 0.023126
f+3 : 0.073644
f-3 : 0.039525
g0 : 0.000680 g : 0.014711
g+1 : 0.000825
g-1 : 0.002742
g+2 : 0.001409
g-2 : 0.001914
g+3 : 0.000343
g-3 : 0.000931
g+4 : 0.002895
g-4 : 0.002972
2 C s : 2.608485 s : 2.608485
pz : 0.804366 p : 2.756924
px : 0.981559
py : 0.970998
dz2 : 0.043738 d : 0.475222
dxz : 0.068514
dyz : 0.023429
dx2y2 : 0.192171
dxy : 0.147370
f0 : 0.002970 f : 0.047095
f+1 : 0.004091
f-1 : 0.003066
f+2 : 0.002761
f-2 : 0.006205
f+3 : 0.018700
f-3 : 0.009301
g0 : 0.000099 g : 0.002462
g+1 : 0.000306
g-1 : 0.000182
g+2 : 0.000325
g-2 : 0.000340
g+3 : 0.000025
g-3 : 0.000168
g+4 : 0.000605
g-4 : 0.000409
3 C s : 2.600941 s : 2.600941
pz : 0.723988 p : 2.689888
px : 0.996477
py : 0.969423
dz2 : 0.042331 d : 0.528537
dxz : 0.114290
dyz : 0.020209
dx2y2 : 0.205086
dxy : 0.146620
f0 : 0.002714 f : 0.049707
f+1 : 0.004192
f-1 : 0.002643
f+2 : 0.003599
f-2 : 0.007593
f+3 : 0.019057
f-3 : 0.009908
g0 : 0.000089 g : 0.002588
g+1 : 0.000489
g-1 : 0.000166
g+2 : 0.000341
g-2 : 0.000308
g+3 : 0.000041
g-3 : 0.000127
g+4 : 0.000643
g-4 : 0.000384
4 C s : 2.589690 s : 2.589690
pz : 0.785945 p : 2.746651
px : 0.964137
py : 0.996569
dz2 : 0.054084 d : 0.689594
dxz : 0.090868
dyz : 0.110791
dx2y2 : 0.212900
dxy : 0.220950
f0 : 0.004396 f : 0.068969
f+1 : 0.004228
f-1 : 0.004067
f+2 : 0.007579
f-2 : 0.009206
f+3 : 0.023257
f-3 : 0.016237
g0 : 0.000109 g : 0.003221
g+1 : 0.000349
g-1 : 0.000428
g+2 : 0.000367
g-2 : 0.000389
g+3 : 0.000100
g-3 : 0.000167
g+4 : 0.000652
g-4 : 0.000659
5 C s : 2.592550 s : 2.592550
pz : 0.789537 p : 2.732150
px : 0.977886
py : 0.964726
dz2 : 0.043059 d : 0.511234
dxz : 0.058004
dyz : 0.062032
dx2y2 : 0.144703
dxy : 0.203436
f0 : 0.002797 f : 0.050937
f+1 : 0.003465
f-1 : 0.003622
f+2 : 0.009051
f-2 : 0.002765
f+3 : 0.016033
f-3 : 0.013204
g0 : 0.000095 g : 0.002482
g+1 : 0.000298
g-1 : 0.000277
g+2 : 0.000353
g-2 : 0.000323
g+3 : 0.000076
g-3 : 0.000088
g+4 : 0.000637
g-4 : 0.000335
6 C s : 2.600642 s : 2.600642
pz : 0.769211 p : 2.721362
px : 0.993819
py : 0.958331
dz2 : 0.040577 d : 0.528176
dxz : 0.108498
dyz : 0.027126
dx2y2 : 0.196040
dxy : 0.155936
f0 : 0.002644 f : 0.051310
f+1 : 0.003696
f-1 : 0.003148
f+2 : 0.004079
f-2 : 0.008816
f+3 : 0.016079
f-3 : 0.012849
g0 : 0.000087 g : 0.002539
g+1 : 0.000463
g-1 : 0.000192
g+2 : 0.000321
g-2 : 0.000351
g+3 : 0.000055
g-3 : 0.000087
g+4 : 0.000460
g-4 : 0.000522
7 C s : 2.598833 s : 2.598833
pz : 0.793171 p : 2.733625
px : 0.967183
py : 0.973271
dz2 : 0.043801 d : 0.494508
dxz : 0.030889
dyz : 0.087141
dx2y2 : 0.183791
dxy : 0.148886
f0 : 0.002892 f : 0.050140
f+1 : 0.003368
f-1 : 0.003849
f+2 : 0.005035
f-2 : 0.007051
f+3 : 0.015722
f-3 : 0.012222
g0 : 0.000102 g : 0.002517
g+1 : 0.000211
g-1 : 0.000372
g+2 : 0.000361
g-2 : 0.000304
g+3 : 0.000061
g-3 : 0.000130
g+4 : 0.000369
g-4 : 0.000607
8 C s : 2.588038 s : 2.588038
pz : 0.784549 p : 2.648780
px : 0.934426
py : 0.929804
dz2 : 0.070701 d : 0.884700
dxz : 0.148283
dyz : 0.130165
dx2y2 : 0.263961
dxy : 0.271591
f0 : 0.007422 f : 0.121712
f+1 : 0.008536
f-1 : 0.006745
f+2 : 0.009657
f-2 : 0.022756
f+3 : 0.033954
f-3 : 0.032642
g0 : 0.000335 g : 0.007537
g+1 : 0.001110
g-1 : 0.000840
g+2 : 0.000627
g-2 : 0.001031
g+3 : 0.000186
g-3 : 0.000478
g+4 : 0.001442
g-4 : 0.001488
9 O s : 3.051026 s : 3.051026
pz : 1.504147 p : 4.155080
px : 1.426644
py : 1.224289
dz2 : 0.018427 d : 0.180053
dxz : 0.026366
dyz : 0.019090
dx2y2 : 0.066819
dxy : 0.049352
f0 : 0.002019 f : 0.017874
f+1 : 0.000861
f-1 : 0.001392
f+2 : 0.000388
f-2 : 0.002680
f+3 : 0.006349
f-3 : 0.004186
g0 : 0.000045 g : 0.001173
g+1 : 0.000134
g-1 : 0.000129
g+2 : 0.000109
g-2 : 0.000134
g+3 : 0.000102
g-3 : 0.000135
g+4 : 0.000066
g-4 : 0.000319
10 C s : 2.591197 s : 2.591197
pz : 0.808256 p : 2.731859
px : 0.975906
py : 0.947697
dz2 : 0.045668 d : 0.497402
dxz : 0.095992
dyz : 0.025039
dx2y2 : 0.185701
dxy : 0.145003
f0 : 0.002993 f : 0.050657
f+1 : 0.004130
f-1 : 0.003203
f+2 : 0.004127
f-2 : 0.008097
f+3 : 0.015458
f-3 : 0.012649
g0 : 0.000095 g : 0.002520
g+1 : 0.000422
g-1 : 0.000178
g+2 : 0.000344
g-2 : 0.000321
g+3 : 0.000078
g-3 : 0.000099
g+4 : 0.000455
g-4 : 0.000527
11 O s : 3.282565 s : 3.282565
pz : 1.309069 p : 4.336651
px : 1.548635
py : 1.478946
dz2 : 0.015608 d : 0.140378
dxz : 0.001467
dyz : 0.031586
dx2y2 : 0.041637
dxy : 0.050080
f0 : 0.001476 f : 0.016742
f+1 : 0.000418
f-1 : 0.001981
f+2 : 0.002497
f-2 : 0.000356
f+3 : 0.006102
f-3 : 0.003912
g0 : 0.000069 g : 0.001607
g+1 : 0.000008
g-1 : 0.000217
g+2 : 0.000147
g-2 : 0.000080
g+3 : 0.000051
g-3 : 0.000162
g+4 : 0.000382
g-4 : 0.000491
12 H s : 0.679765 s : 0.679765
pz : 0.122334 p : 0.456596
px : 0.168003
py : 0.166259
dz2 : 0.015116 d : 0.180350
dxz : 0.042219
dyz : 0.019473
dx2y2 : 0.052701
dxy : 0.050841
f0 : 0.001381 f : 0.010246
f+1 : 0.000893
f-1 : 0.000524
f+2 : 0.000369
f-2 : 0.001992
f+3 : 0.003089
f-3 : 0.001998
13 H s : 0.788860 s : 0.788860
pz : 0.064975 p : 0.236516
px : 0.055520
py : 0.116021
dz2 : 0.004714 d : 0.060331
dxz : 0.000206
dyz : 0.019901
dx2y2 : 0.013881
dxy : 0.021630
f0 : 0.000207 f : 0.001658
f+1 : 0.000035
f-1 : 0.000171
f+2 : 0.000364
f-2 : 0.000015
f+3 : 0.000584
f-3 : 0.000281
14 H s : 0.771201 s : 0.771201
pz : 0.053921 p : 0.233971
px : 0.060019
py : 0.120032
dz2 : 0.004820 d : 0.060492
dxz : 0.000421
dyz : 0.017540
dx2y2 : 0.015176
dxy : 0.022535
f0 : 0.000178 f : 0.001628
f+1 : 0.000039
f-1 : 0.000170
f+2 : 0.000312
f-2 : 0.000023
f+3 : 0.000584
f-3 : 0.000322
15 H s : 0.787438 s : 0.787438
pz : 0.067455 p : 0.235918
px : 0.089960
py : 0.078503
dz2 : 0.004530 d : 0.059824
dxz : 0.010763
dyz : 0.009063
dx2y2 : 0.021914
dxy : 0.013554
f0 : 0.000210 f : 0.001662
f+1 : 0.000102
f-1 : 0.000094
f+2 : 0.000012
f-2 : 0.000362
f+3 : 0.000474
f-3 : 0.000406
16 H s : 0.794994 s : 0.794994
pz : 0.063360 p : 0.225442
px : 0.053370
py : 0.108712
dz2 : 0.004570 d : 0.058655
dxz : 0.001140
dyz : 0.017556
dx2y2 : 0.014886
dxy : 0.020504
f0 : 0.000194 f : 0.001628
f+1 : 0.000043
f-1 : 0.000159
f+2 : 0.000276
f-2 : 0.000076
f+3 : 0.000477
f-3 : 0.000404
17 H s : 0.790601 s : 0.790601
pz : 0.065484 p : 0.226022
px : 0.106806
py : 0.053732
dz2 : 0.004411 d : 0.059664
dxz : 0.018323
dyz : 0.001549
dx2y2 : 0.015698
dxy : 0.019683
f0 : 0.000213 f : 0.001659
f+1 : 0.000145
f-1 : 0.000047
f+2 : 0.000262
f-2 : 0.000114
f+3 : 0.000466
f-3 : 0.000413
18 H s : 0.675530 s : 0.675530
pz : 0.133715 p : 0.470165
px : 0.141718
py : 0.194732
dz2 : 0.015206 d : 0.180177
dxz : 0.008870
dyz : 0.055521
dx2y2 : 0.042346
dxy : 0.058234
f0 : 0.001465 f : 0.010458
f+1 : 0.000342
f-1 : 0.001111
f+2 : 0.001396
f-2 : 0.001148
f+3 : 0.002373
f-3 : 0.002624
19 H s : 0.785283 s : 0.785283
pz : 0.069899 p : 0.232975
px : 0.054122
py : 0.108954
dz2 : 0.004638 d : 0.060600
dxz : 0.001197
dyz : 0.019163
dx2y2 : 0.015183
dxy : 0.020420
f0 : 0.000210 f : 0.001658
f+1 : 0.000042
f-1 : 0.000158
f+2 : 0.000303
f-2 : 0.000081
f+3 : 0.000463
f-3 : 0.000400
*****************************
* 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 O 8.3492 8.0000 -0.3492 2.1269 2.1269 0.0000
1 C 5.5515 6.0000 0.4485 4.0817 4.0817 -0.0000
2 C 6.1551 6.0000 -0.1551 3.9427 3.9427 -0.0000
3 C 6.0371 6.0000 -0.0371 3.9614 3.9614 -0.0000
4 C 5.9245 6.0000 0.0755 3.9020 3.9020 0.0000
5 C 6.1432 6.0000 -0.1432 3.9820 3.9820 0.0000
6 C 6.0533 6.0000 -0.0533 3.9874 3.9874 0.0000
7 C 6.1436 6.0000 -0.1436 3.9541 3.9541 0.0000
8 C 5.7960 6.0000 0.2040 3.9858 3.9858 0.0000
9 O 8.3594 8.0000 -0.3594 2.1264 2.1264 0.0000
10 C 6.1111 6.0000 -0.1111 3.9759 3.9759 0.0000
11 O 8.4475 8.0000 -0.4475 2.0441 2.0441 -0.0000
12 H 0.7389 1.0000 0.2611 1.0290 1.0290 -0.0000
13 H 0.9176 1.0000 0.0824 1.0516 1.0516 0.0000
14 H 0.8943 1.0000 0.1057 1.0396 1.0396 -0.0000
15 H 0.8963 1.0000 0.1037 1.0304 1.0304 -0.0000
16 H 0.9032 1.0000 0.0968 1.0254 1.0254 0.0000
17 H 0.8821 1.0000 0.1179 1.0282 1.0282 0.0000
18 H 0.7529 1.0000 0.2471 1.0337 1.0337 -0.0000
19 H 0.9431 1.0000 0.0569 1.0531 1.0531 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1075 B( 0-O , 12-H ) : 0.9365 B( 1-C , 2-C ) : 1.0508
B( 1-C , 11-O ) : 1.8301 B( 2-C , 3-C ) : 1.7098 B( 2-C , 13-H ) : 0.9993
B( 3-C , 4-C ) : 1.0775 B( 3-C , 14-H ) : 0.9836 B( 4-C , 5-C ) : 1.3311
B( 4-C , 10-C ) : 1.3369 B( 5-C , 6-C ) : 1.4398 B( 5-C , 15-H ) : 0.9930
B( 6-C , 7-C ) : 1.4082 B( 6-C , 16-H ) : 0.9836 B( 7-C , 8-C ) : 1.3632
B( 7-C , 17-H ) : 0.9841 B( 8-C , 9-O ) : 1.0753 B( 8-C , 10-C ) : 1.3936
B( 9-O , 18-H ) : 0.9736 B( 10-C , 19-H ) : 1.0125
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 7 sec
Total time .... 127.345 sec
Sum of individual times .... 123.186 sec ( 96.7%)
SCF preparation .... 0.727 sec ( 0.6%)
Fock matrix formation .... 109.195 sec ( 85.7%)
Startup .... 0.349 sec ( 0.3% of F)
Split-RI-J .... 91.215 sec ( 83.5% of F)
XC integration .... 20.261 sec ( 18.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.776 sec ( 13.7% of XC)
Density eval. .... 6.206 sec ( 30.6% of XC)
XC-Functional eval. .... 0.097 sec ( 0.5% of XC)
XC-Potential eval. .... 8.881 sec ( 43.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.280 sec ( 1.0%)
Total Energy calculation .... 0.522 sec ( 0.4%)
Population analysis .... 0.390 sec ( 0.3%)
Orbital Transformation .... 1.344 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.836 sec ( 3.8%)
SOSCF solution .... 4.892 sec ( 3.8%)
Finished LeanSCF after 127.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 176.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1364
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 8 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 8 nuclei)
Geometric perturbations ... NO ( 20 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.4155, -0.2769, -0.0395)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 3.1 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.4 sec)
Property integrals calculated in 5.7 sec
Maximum memory used throughout the entire PROPINT-calculation: 185.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -573.049609641738
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1364
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.415527 -0.276903 -0.039475
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 60 perturbations)
Nucleus-orbit perturbations ... YES ( 15 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 15
Total number of triplet perturbations ... 35
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1364
Dimension of the CPSCF-problem ... 56803
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 15
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.5823e-17 ( 1.1 sec 15/ 15 done)
CP-SCF equations solved in 1.1 sec
Response densities calculated in 0.7 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1364
Dimension of the CPSCF-problem ... 56803
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 35
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5239e-01 ( 14.6 sec 0/ 35 done)
ITERATION 1: ||err||_max = 8.7313e-02 ( 12.4 sec 0/ 35 done)
ITERATION 2: ||err||_max = 2.3518e-02 ( 13.1 sec 0/ 35 done)
ITERATION 3: ||err||_max = 3.5605e-03 ( 13.1 sec 2/ 35 done)
ITERATION 4: ||err||_max = 6.6936e-04 ( 12.5 sec 19/ 35 done)
ITERATION 5: ||err||_max = 1.2034e-04 ( 5.8 sec 32/ 35 done)
ITERATION 6: ||err||_max = 1.6507e-05 ( 1.3 sec 35/ 35 done)
CP-SCF equations solved in 72.9 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1142.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1364
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.415527 -0.276903 -0.039475
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 8 nuclei, 17 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -573.0496096417379022 Eh
Basis : AO
X Y Z
Electronic contribution: 2.597530863 -1.944122826 0.152627769
Nuclear contribution : -3.114369467 2.183385539 -0.173783666
-----------------------------------------
Total Dipole Moment : -0.516838605 0.239262712 -0.021155897
-----------------------------------------
Magnitude (a.u.) : 0.569926628
Magnitude (Debye) : 1.448638362
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087399 0.012642 0.011044
Rotational constants in MHz : 2620.150791 378.992512 331.100608
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.527513 0.215739 -0.001628
x,y,z [Debye]: -1.340833 0.548365 -0.004138
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 17
----
Number of nuclear pairs to calculate DSO terms: 17
Number of nuclear pairs to calculate PSO terms: 17
Number of nuclear pairs to calculate FC terms: 17
Number of nuclear pairs to calculate SD terms: 17
Number of nuclear pairs to calculate SD/FC terms: 17
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.5 sec)
Processing PSO nuclear pairs ... done ( 1.2 sec)
Processing SD/FC nuclear pairs ... done ( 2.1 sec)
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4575
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2089 -2.0063 0.1682
-4.4246 -3.4117 -0.0839
0.3504 -0.0752 -4.3152
Paramagnetic contribution to J (Hz):
0.5826 1.7941 -0.1504
4.1919 3.2504 0.0812
-0.3308 0.0727 4.1274
Fermi-contact contribution to J (Hz):
0.4097 0.0000 0.0000
0.0000 0.4097 0.0000
0.0000 0.0000 0.4097
Spin-dipolar contribution to J (Hz):
-0.0456 0.0343 -0.0028
0.0480 0.0114 -0.0011
-0.0039 -0.0011 -0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4662 0.2533 -0.0215
0.2533 0.0589 0.0275
-0.0215 0.0275 0.4073
Total spin-spin coupling tensor J (Hz):
0.2717 0.0754 -0.0064
0.0687 0.3187 0.0238
-0.0059 0.0238 0.6262
Diagonalized JT*J matrix:
J[12,13](DSO) 1.755 -5.369 -4.322 iso= -2.645
J[12,13](PSO) -1.354 5.180 4.134 iso= 2.653
J[12,13](FC) 0.410 0.410 0.410 iso= 0.410
J[12,13](SD) -0.065 0.031 -0.003 iso= -0.012
J[12,13](SD/FC) -0.527 0.118 0.410 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 0.219 0.370 0.628 iso= 0.406
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4231
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5693 -0.1142 0.0179
2.5220 -2.4316 0.0256
-0.1837 0.0173 -2.2064
Paramagnetic contribution to J (Hz):
-0.4846 0.1900 -0.0232
-2.3890 2.4453 -0.0331
0.1740 -0.0250 2.1179
Fermi-contact contribution to J (Hz):
0.0348 0.0000 0.0000
0.0000 0.0348 0.0000
0.0000 0.0000 0.0348
Spin-dipolar contribution to J (Hz):
0.0104 -0.0514 0.0039
0.0197 0.0235 0.0007
-0.0016 0.0005 0.0315
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0099 -0.0868 0.0064
-0.0868 -0.0594 0.0096
0.0064 0.0096 0.0694
Total spin-spin coupling tensor J (Hz):
0.1200 -0.0624 0.0050
0.0660 0.0125 0.0029
-0.0049 0.0023 0.0472
Diagonalized JT*J matrix:
J[12,14](DSO) -1.230 -2.204 -0.634 iso= -1.356
J[12,14](PSO) 1.324 2.115 0.639 iso= 1.360
J[12,14](FC) 0.035 0.035 0.035 iso= 0.035
J[12,14](SD) 0.011 0.031 0.023 iso= 0.022
J[12,14](SD/FC) -0.112 0.070 0.042 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.028 0.047 0.105 iso= 0.060
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0998
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8414 2.1280 -0.1664
2.2431 2.1857 -0.5119
-0.1748 -0.5113 -4.5643
Paramagnetic contribution to J (Hz):
5.6261 -1.7727 0.1395
-1.7641 -2.7298 0.5346
0.1384 0.5338 4.2969
Fermi-contact contribution to J (Hz):
16.8562 0.0000 0.0000
0.0000 16.8562 0.0000
0.0000 0.0000 16.8562
Spin-dipolar contribution to J (Hz):
0.4118 0.0396 -0.0015
-0.0757 0.2157 -0.0217
0.0074 -0.0213 -0.0598
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1425 -0.6587 0.0438
-0.6587 0.6644 -0.0169
0.0438 -0.0169 0.4781
Total spin-spin coupling tensor J (Hz):
15.9102 -0.2639 0.0155
-0.2554 17.1921 -0.0160
0.0148 -0.0158 17.0071
Diagonalized JT*J matrix:
J[13,14](DSO) -4.724 -4.603 1.106 iso= -2.740
J[13,14](PSO) 4.653 4.337 -1.797 iso= 2.398
J[13,14](FC) 16.856 16.856 16.856 iso= 16.856
J[13,14](SD) 0.398 -0.061 0.231 iso= 0.189
J[13,14](SD/FC) -1.324 0.477 0.848 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 15.859 17.006 17.244 iso= 16.703
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2097
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3455 2.1635 -0.1687
-3.2555 2.1998 0.1333
0.2320 0.1372 3.9828
Paramagnetic contribution to J (Hz):
-2.4667 -2.7749 0.2151
2.6577 -2.6085 -0.1433
-0.1864 -0.1469 -4.5170
Fermi-contact contribution to J (Hz):
-0.0365 0.0000 0.0000
0.0000 -0.0365 0.0000
0.0000 0.0000 -0.0365
Spin-dipolar contribution to J (Hz):
-0.0483 -0.2889 0.0209
0.2724 -0.0741 0.0077
-0.0217 0.0061 0.0217
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.8221 -0.5233 0.0368
-0.5233 -0.3373 -0.0099
0.0368 -0.0099 -0.4849
Total spin-spin coupling tensor J (Hz):
1.6160 -1.4236 0.1040
-0.8488 -0.8566 -0.0122
0.0606 -0.0136 -1.0339
Diagonalized JT*J matrix:
J[13,15](DSO) 3.993 2.127 3.408 iso= 3.176
J[13,15](PSO) -4.528 -2.602 -2.462 iso= -3.197
J[13,15](FC) -0.037 -0.037 -0.037 iso= -0.037
J[13,15](SD) 0.022 -0.072 -0.051 iso= -0.034
J[13,15](SD/FC) -0.486 -0.376 0.861 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -1.035 -0.959 1.720 iso= -0.092
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6987
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6628 0.7468 -0.0557
-1.7571 -0.6623 0.0288
0.1321 0.0334 -0.2403
Paramagnetic contribution to J (Hz):
-0.5558 -0.8009 0.0601
1.6945 0.6440 -0.0310
-0.1271 -0.0357 0.1938
Fermi-contact contribution to J (Hz):
0.0057 0.0000 0.0000
0.0000 0.0057 0.0000
0.0000 0.0000 0.0057
Spin-dipolar contribution to J (Hz):
-0.0248 -0.0136 0.0009
0.0012 0.0016 0.0004
-0.0002 0.0002 0.0058
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0305 -0.0025 0.0003
-0.0025 -0.0283 0.0020
0.0003 0.0020 -0.0021
Total spin-spin coupling tensor J (Hz):
0.1183 -0.0702 0.0056
-0.0640 -0.0394 0.0001
0.0050 -0.0000 -0.0372
Diagonalized JT*J matrix:
J[13,16](DSO) -0.238 -0.828 0.827 iso= -0.080
J[13,16](PSO) 0.191 0.787 -0.696 iso= 0.094
J[13,16](FC) 0.006 0.006 0.006 iso= 0.006
J[13,16](SD) 0.006 -0.007 -0.017 iso= -0.006
J[13,16](SD/FC) -0.002 -0.022 0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -0.037 -0.064 0.143 iso= 0.014
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7314
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5648 1.4857 -0.1134
1.8194 0.2093 -0.1337
-0.1343 -0.1308 -1.6126
Paramagnetic contribution to J (Hz):
1.5907 -1.3711 0.1051
-1.7540 -0.1107 0.1226
0.1298 0.1196 1.5600
Fermi-contact contribution to J (Hz):
0.2188 0.0000 0.0000
0.0000 0.2188 0.0000
0.0000 0.0000 0.2188
Spin-dipolar contribution to J (Hz):
0.0593 0.0004 0.0002
-0.0077 0.0786 -0.0055
0.0007 -0.0057 0.0055
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2966 -0.0666 0.0035
-0.0666 0.2115 -0.0098
0.0035 -0.0098 0.0851
Total spin-spin coupling tensor J (Hz):
0.0073 0.0485 -0.0045
-0.0088 0.6074 -0.0265
-0.0003 -0.0266 0.2568
Diagonalized JT*J matrix:
J[13,19](DSO) -1.520 -1.622 0.174 iso= -0.989
J[13,19](PSO) 1.548 1.569 -0.077 iso= 1.013
J[13,19](FC) 0.219 0.219 0.219 iso= 0.219
J[13,19](SD) 0.059 0.005 0.079 iso= 0.048
J[13,19](SD/FC) -0.298 0.084 0.214 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) 0.008 0.255 0.609 iso= 0.291
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8655
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.7160 -0.0010 -0.0028
-1.2113 1.7264 -0.3216
0.0849 -0.3088 -2.4476
Paramagnetic contribution to J (Hz):
3.5613 -0.1019 0.0103
1.2124 -1.5659 0.3009
-0.0853 0.2880 2.3343
Fermi-contact contribution to J (Hz):
-0.4203 0.0000 0.0000
0.0000 -0.4203 0.0000
0.0000 0.0000 -0.4203
Spin-dipolar contribution to J (Hz):
0.0111 0.1068 -0.0079
-0.0445 -0.0207 0.0016
0.0034 0.0023 0.0035
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0496 0.0897 -0.0071
0.0897 -0.3179 0.0433
-0.0071 0.0433 0.2683
Total spin-spin coupling tensor J (Hz):
-0.5143 0.0936 -0.0075
0.0464 -0.5985 0.0243
-0.0042 0.0248 -0.2618
Diagonalized JT*J matrix:
J[14,15](DSO) -2.471 -3.011 1.045 iso= -1.479
J[14,15](PSO) 2.356 2.884 -0.910 iso= 1.443
J[14,15](FC) -0.420 -0.420 -0.420 iso= -0.420
J[14,15](SD) 0.004 0.030 -0.040 iso= -0.002
J[14,15](SD/FC) 0.271 0.042 -0.314 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) -0.260 -0.475 -0.640 iso= -0.458
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6338
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8457 -1.1388 0.0890
1.9544 -0.2791 0.0532
-0.1400 0.0390 0.3104
Paramagnetic contribution to J (Hz):
-0.7245 1.1699 -0.0906
-1.9288 0.2266 -0.0528
0.1389 -0.0386 -0.3582
Fermi-contact contribution to J (Hz):
0.0042 0.0000 0.0000
0.0000 0.0042 0.0000
0.0000 0.0000 0.0042
Spin-dipolar contribution to J (Hz):
0.0149 -0.0087 0.0006
0.0021 0.0115 -0.0000
-0.0002 -0.0001 0.0113
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0291 -0.0055 0.0007
-0.0055 -0.0223 0.0012
0.0007 0.0012 -0.0068
Total spin-spin coupling tensor J (Hz):
0.1695 0.0169 -0.0002
0.0223 -0.0591 0.0016
-0.0006 0.0015 -0.0391
Diagonalized JT*J matrix:
J[14,18](DSO) 0.314 -0.328 0.891 iso= 0.292
J[14,18](PSO) -0.362 0.273 -0.767 iso= -0.285
J[14,18](FC) 0.004 0.004 0.004 iso= 0.004
J[14,18](SD) 0.011 0.012 0.015 iso= 0.013
J[14,18](SD/FC) -0.007 -0.022 0.028 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.039 -0.061 0.171 iso= 0.024
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3496
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6261 -2.5123 0.1972
3.8792 0.4632 0.1838
-0.2807 0.1519 2.6439
Paramagnetic contribution to J (Hz):
-2.7509 2.7690 -0.2098
-3.6578 -0.9334 -0.1798
0.2706 -0.1478 -3.0754
Fermi-contact contribution to J (Hz):
-0.3734 0.0000 0.0000
0.0000 -0.3734 0.0000
0.0000 0.0000 -0.3734
Spin-dipolar contribution to J (Hz):
0.1056 0.1762 -0.0126
-0.1523 0.0316 -0.0048
0.0124 -0.0033 -0.0223
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7921 0.2376 -0.0119
0.2376 -0.6349 0.0369
-0.0119 0.0369 -0.1571
Total spin-spin coupling tensor J (Hz):
1.3994 0.6705 -0.0371
0.3067 -1.4469 0.0360
-0.0096 0.0376 -0.9843
Diagonalized JT*J matrix:
J[14,19](DSO) 2.657 2.143 1.934 iso= 2.244
J[14,19](PSO) -3.088 -1.851 -1.821 iso= -2.253
J[14,19](FC) -0.373 -0.373 -0.373 iso= -0.373
J[14,19](SD) -0.023 0.075 0.063 iso= 0.038
J[14,19](SD/FC) -0.154 0.187 -0.033 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.981 0.181 -0.231 iso= -0.344
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4927
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2317 1.7293 -0.1111
-5.6072 -2.8172 0.1115
0.4276 0.1383 -1.0282
Paramagnetic contribution to J (Hz):
-2.4571 -2.4745 0.1703
5.2780 2.0625 -0.0891
-0.3990 -0.1175 0.5925
Fermi-contact contribution to J (Hz):
8.2531 0.0000 0.0000
0.0000 8.2531 0.0000
0.0000 0.0000 8.2531
Spin-dipolar contribution to J (Hz):
0.1793 0.1981 -0.0136
-0.2513 0.1177 -0.0159
0.0193 -0.0142 -0.0837
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1881 0.0628 -0.0058
0.0628 0.0023 0.0133
-0.0058 0.0133 0.1858
Total spin-spin coupling tensor J (Hz):
9.0190 -0.4844 0.0398
-0.5177 7.6184 0.0198
0.0420 0.0199 7.9195
Diagonalized JT*J matrix:
J[15,16](DSO) -3.392 -1.020 3.798 iso= -0.205
J[15,16](PSO) 2.466 0.585 -2.853 iso= 0.066
J[15,16](FC) 8.253 8.253 8.253 iso= 8.253
J[15,16](SD) 0.109 -0.085 0.189 iso= 0.071
J[15,16](SD/FC) 0.020 0.187 -0.207 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 7.456 7.921 9.181 iso= 8.186
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3478
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7407 2.0840 -0.1407
-0.1784 -3.0328 0.0271
0.0250 0.0350 -2.6580
Paramagnetic contribution to J (Hz):
-0.6168 -1.9898 0.1345
0.1911 2.9407 -0.0256
-0.0252 -0.0331 2.5867
Fermi-contact contribution to J (Hz):
1.0964 0.0000 0.0000
0.0000 1.0964 0.0000
0.0000 0.0000 1.0964
Spin-dipolar contribution to J (Hz):
0.0170 0.0941 -0.0069
-0.0952 0.0208 -0.0016
0.0070 -0.0008 0.0047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3598 -0.1282 0.0073
-0.1282 0.1273 0.0075
0.0073 0.0075 0.2327
Total spin-spin coupling tensor J (Hz):
0.8776 0.0601 -0.0058
-0.2107 1.1524 0.0075
0.0141 0.0085 1.2625
Diagonalized JT*J matrix:
J[15,17](DSO) 0.939 -3.233 -2.656 iso= -1.650
J[15,17](PSO) -0.804 3.130 2.584 iso= 1.637
J[15,17](FC) 1.096 1.096 1.096 iso= 1.096
J[15,17](SD) 0.017 0.021 0.005 iso= 0.014
J[15,17](SD/FC) -0.388 0.155 0.233 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 0.860 1.170 1.263 iso= 1.097
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3464
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2454 0.5264 -0.0402
2.0444 0.8284 -0.2574
-0.1523 -0.2641 -2.7583
Paramagnetic contribution to J (Hz):
3.1484 -0.4609 0.0353
-1.9613 -0.7286 0.2450
0.1462 0.2516 2.6861
Fermi-contact contribution to J (Hz):
1.7048 0.0000 0.0000
0.0000 1.7048 0.0000
0.0000 0.0000 1.7048
Spin-dipolar contribution to J (Hz):
-0.0146 -0.0674 0.0049
0.0657 -0.0296 0.0032
-0.0049 0.0027 0.0095
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0647 -0.1519 0.0104
-0.1519 -0.2905 0.0378
0.0104 0.0378 0.2259
Total spin-spin coupling tensor J (Hz):
1.6579 -0.1538 0.0105
-0.0031 1.4845 0.0285
-0.0007 0.0279 1.8681
Diagonalized JT*J matrix:
J[15,19](DSO) 1.163 -3.561 -2.777 iso= -1.725
J[15,19](PSO) -1.038 3.440 2.704 iso= 1.702
J[15,19](FC) 1.705 1.705 1.705 iso= 1.705
J[15,19](SD) -0.028 -0.016 0.010 iso= -0.012
J[15,19](SD/FC) -0.349 0.120 0.229 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 1.453 1.688 1.870 iso= 1.670
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5156
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4736 7.2577 -0.5281
-0.0065 -0.2794 -0.0670
0.0063 -0.0417 -1.1858
Paramagnetic contribution to J (Hz):
-0.3970 -6.5558 0.4782
1.1019 0.2558 0.0409
-0.0851 0.0143 0.7583
Fermi-contact contribution to J (Hz):
8.7214 0.0000 0.0000
0.0000 8.7214 0.0000
0.0000 0.0000 8.7214
Spin-dipolar contribution to J (Hz):
0.1380 0.2448 -0.0174
-0.1811 0.1473 -0.0168
0.0142 -0.0152 -0.0724
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0840 -0.1248 0.0085
-0.1248 -0.1038 0.0209
0.0085 0.0209 0.1878
Total spin-spin coupling tensor J (Hz):
8.8521 0.8219 -0.0588
0.7895 8.7413 -0.0220
-0.0561 -0.0217 8.4094
Diagonalized JT*J matrix:
J[16,17](DSO) -3.553 -1.189 3.750 iso= -0.331
J[16,17](PSO) 2.678 0.760 -2.821 iso= 0.206
J[16,17](FC) 8.721 8.721 8.721 iso= 8.721
J[16,17](SD) 0.112 -0.074 0.175 iso= 0.071
J[16,17](SD/FC) 0.029 0.189 -0.219 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 7.988 8.408 9.607 iso= 8.668
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9971
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0179 -0.7990 0.0577
-0.8364 0.5396 -0.2423
0.0606 -0.2428 -2.6961
Paramagnetic contribution to J (Hz):
2.9388 0.7810 -0.0565
0.8027 -0.4666 0.2334
-0.0582 0.2340 2.6502
Fermi-contact contribution to J (Hz):
0.1994 0.0000 0.0000
0.0000 0.1994 0.0000
0.0000 0.0000 0.1994
Spin-dipolar contribution to J (Hz):
0.1436 -0.0044 0.0009
0.0294 0.0916 -0.0058
-0.0017 -0.0059 0.0136
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1771 -0.0637 0.0035
-0.0637 0.0204 0.0097
0.0035 0.0097 0.1567
Total spin-spin coupling tensor J (Hz):
0.0868 -0.0861 0.0056
-0.0680 0.3845 -0.0050
0.0042 -0.0051 0.3238
Diagonalized JT*J matrix:
J[16,19](DSO) -3.197 -2.714 0.737 iso= -1.725
J[16,19](PSO) 3.114 2.668 -0.659 iso= 1.707
J[16,19](FC) 0.199 0.199 0.199 iso= 0.199
J[16,19](SD) 0.146 0.013 0.089 iso= 0.083
J[16,19](SD/FC) -0.195 0.157 0.038 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 0.068 0.323 0.404 iso= 0.265
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5366
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7896 -0.9283 0.0664
-3.1669 1.0768 -0.4093
0.2297 -0.3991 -4.3258
Paramagnetic contribution to J (Hz):
4.5349 0.8204 -0.0588
3.0653 -0.6751 0.3669
-0.2226 0.3566 4.1556
Fermi-contact contribution to J (Hz):
-0.1015 0.0000 0.0000
0.0000 -0.1015 0.0000
0.0000 0.0000 -0.1015
Spin-dipolar contribution to J (Hz):
0.0004 -0.0628 0.0045
0.0817 -0.1363 0.0096
-0.0060 0.0091 -0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1061 0.0533 -0.0055
0.0533 -0.5228 0.0702
-0.0055 0.0702 0.4167
Total spin-spin coupling tensor J (Hz):
-0.2498 -0.1175 0.0067
0.0334 -0.3590 0.0374
-0.0043 0.0368 0.1341
Diagonalized JT*J matrix:
J[17,18](DSO) -4.356 -3.753 0.070 iso= -2.680
J[17,18](PSO) 4.183 3.565 0.268 iso= 2.672
J[17,18](FC) -0.101 -0.101 -0.101 iso= -0.101
J[17,18](SD) -0.010 -0.009 -0.128 iso= -0.049
J[17,18](SD/FC) 0.422 0.060 -0.482 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 0.137 -0.238 -0.374 iso= -0.158
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3299
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5406 -1.5098 0.1158
-3.2025 -1.0294 -0.1514
0.2411 -0.1462 -2.9239
Paramagnetic contribution to J (Hz):
1.5606 1.4770 -0.1130
3.0608 1.0593 0.1425
-0.2303 0.1377 2.8405
Fermi-contact contribution to J (Hz):
3.1711 0.0000 0.0000
0.0000 3.1711 0.0000
0.0000 0.0000 3.1711
Spin-dipolar contribution to J (Hz):
0.0227 0.0453 -0.0033
-0.0365 0.0216 -0.0017
0.0028 -0.0013 0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0853 0.1614 -0.0130
0.1614 -0.1118 0.0235
-0.0130 0.0235 0.1969
Total spin-spin coupling tensor J (Hz):
3.1284 0.1739 -0.0135
-0.0168 3.1108 0.0130
0.0006 0.0137 3.2858
Diagonalized JT*J matrix:
J[17,19](DSO) 1.097 -3.656 -2.935 iso= -1.831
J[17,19](PSO) -0.985 3.594 2.851 iso= 1.820
J[17,19](FC) 3.171 3.171 3.171 iso= 3.171
J[17,19](SD) 0.018 0.027 0.001 iso= 0.015
J[17,19](SD/FC) -0.262 0.063 0.199 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 3.040 3.198 3.287 iso= 3.175
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2857
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.2490 5.4261 -0.3889
-2.9557 0.3524 0.1801
0.2236 0.2153 2.9639
Paramagnetic contribution to J (Hz):
-3.2318 -5.2812 0.3844
3.1794 -1.0590 -0.1595
-0.2340 -0.1951 -3.4032
Fermi-contact contribution to J (Hz):
0.2675 0.0000 0.0000
0.0000 0.2675 0.0000
0.0000 0.0000 0.2675
Spin-dipolar contribution to J (Hz):
0.2075 -0.1950 0.0152
0.1268 0.2440 -0.0119
-0.0090 -0.0126 0.0778
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7199 0.0680 -0.0012
0.0680 -0.5865 0.0334
-0.0012 0.0334 -0.1334
Total spin-spin coupling tensor J (Hz):
2.2122 0.0179 0.0095
0.4185 -0.7816 0.0420
-0.0205 0.0409 -0.2274
Diagonalized JT*J matrix:
J[18,19](DSO) 2.979 0.514 4.072 iso= 2.522
J[18,19](PSO) -3.416 -1.191 -3.086 iso= -2.565
J[18,19](FC) 0.268 0.268 0.268 iso= 0.268
J[18,19](SD) 0.077 0.240 0.212 iso= 0.176
J[18,19](SD/FC) -0.131 -0.575 0.706 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -0.224 -0.744 2.171 iso= 0.401
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
12 H 13 H 14 H 15 H 16 H 17 H
12 H 0.000 0.406 0.060 0.000 0.000 0.000
13 H 0.406 0.000 16.703 -0.092 0.014 0.000
14 H 0.060 16.703 0.000 -0.458 0.000 0.000
15 H 0.000 -0.092 -0.458 0.000 8.186 1.097
16 H 0.000 0.014 0.000 8.186 0.000 8.668
17 H 0.000 0.000 0.000 1.097 8.668 0.000
18 H 0.000 0.000 0.024 0.000 0.000 -0.158
19 H 0.000 0.291 -0.344 1.670 0.265 3.175
18 H 19 H
12 H 0.000 0.000
13 H 0.000 0.291
14 H 0.024 -0.344
15 H 0.000 1.670
16 H 0.000 0.265
17 H -0.158 3.175
18 H 0.000 0.401
19 H 0.401 0.000
NMR spin-spin coupling calculation done in 4.0 sec
Maximum memory used throughout the entire PROP-calculation: 189.0 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 228.687 sec (= 3.811 min)
Startup calculation ... 9.210 sec (= 0.153 min) 4.0 %
SCF iterations ... 130.290 sec (= 2.171 min) 57.0 %
Property integrals ... 6.659 sec (= 0.111 min) 2.9 %
SCF Response ... 77.460 sec (= 1.291 min) 33.9 %
Property calculations ... 5.068 sec (= 0.084 min) 2.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 49 seconds 482 msec
Reference in New Issue View Git Blame Copy Permalink