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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# 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 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
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 Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Mon Apr 20 11:01:47 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 17473
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine
***********************************
***************************************
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> %eprnmr
| 6> Nuclei = all H {ssall}
| 7> end
| 8>
| 9> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.497562 0.608209 -0.119171
C 1.705370 -0.778038 -0.227915
N 0.545925 -1.562522 -0.130569
C 0.308976 1.347750 0.085644
C -0.803521 0.432361 0.176084
C -0.675675 -0.954712 0.073567
N -2.154986 0.646215 0.361987
C -2.751558 -0.581191 0.361583
N -1.882911 -1.578290 0.189173
C 0.671798 -3.011309 -0.214505
O 2.816270 -1.261036 -0.398091
O 0.294848 2.572700 0.163682
H 1.027793 -3.437141 0.746610
H 2.356349 1.160745 -0.195621
H -3.833974 -0.706592 0.492659
H 1.407886 -3.266588 -0.998496
H -0.322247 -3.430646 -0.450390
H -2.591718 1.562190 0.476217
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201
1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697
2 N 7.0000 0 14.007 1.031649 -2.952739 -0.246740
3 C 6.0000 0 12.011 0.583880 2.546878 0.161844
4 C 6.0000 0 12.011 -1.518435 0.817044 0.332751
5 C 6.0000 0 12.011 -1.276841 -1.804144 0.139021
6 N 7.0000 0 14.007 -4.072333 1.221169 0.684056
7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683293
8 N 7.0000 0 14.007 -3.558186 -2.982536 0.357485
9 C 6.0000 0 12.011 1.269514 -5.690549 -0.405356
10 O 8.0000 0 15.999 5.321979 -2.383013 -0.752283
11 O 8.0000 0 15.999 0.557182 4.861698 0.309314
12 H 1.0000 0 1.008 1.942247 -6.495255 1.410888
13 H 1.0000 0 1.008 4.452854 2.193490 -0.369670
14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930991
15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886884
16 H 1.0000 0 1.008 -0.608959 -6.482981 -0.851114
17 H 1.0000 0 1.008 -4.897637 2.952111 0.899920
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405948138236 0.00000000 0.00000000
N 2 1 0 1.403283327770 115.06919585 0.00000000
C 1 2 3 1.414781521756 130.59982668 0.67187335
C 4 1 2 1.443525541835 108.96899606 359.66857376
C 3 2 1 1.379641642817 119.70717895 359.25133583
N 5 4 1 1.380851586866 131.64436313 180.41099547
C 7 5 4 1.364706489776 106.76879406 179.71066981
N 8 7 5 1.333596353666 112.81498111 0.03279871
C 3 2 1 1.456665038914 118.72573073 180.81551614
O 2 1 3 1.223252119957 122.29682199 179.83083348
O 4 1 2 1.227514575200 122.71803717 179.72365663
H 10 3 2 1.109868179323 111.06463150 78.49625914
H 1 2 3 1.024038937329 113.72053818 180.15991862
H 8 7 5 1.097511150573 122.26658343 179.95769102
H 10 3 2 1.105275893009 109.15564386 319.30329827
H 10 3 2 1.104359866538 108.19093170 198.26752718
H 7 5 4 1.021172626616 124.92837766 359.62128417
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656856939762 0.00000000 0.00000000
N 2 1 0 2.651821177783 115.06919585 0.00000000
C 1 2 3 2.673549615451 130.59982668 0.67187335
C 4 1 2 2.727867941388 108.96899606 359.66857376
C 3 2 1 2.607144867878 119.70717895 359.25133583
N 5 4 1 2.609431330767 131.64436313 180.41099547
C 7 5 4 2.578921518861 106.76879406 179.71066981
N 8 7 5 2.520131881624 112.81498111 0.03279871
C 3 2 1 2.752697992405 118.72573073 180.81551614
O 2 1 3 2.311611499458 122.29682199 179.83083348
O 4 1 2 2.319666372524 122.71803717 179.72365663
H 10 3 2 2.097346903674 111.06463150 78.49625914
H 1 2 3 1.935153142023 113.72053818 180.15991862
H 8 7 5 2.073995503509 122.26658343 179.95769102
H 10 3 2 2.088668740212 109.15564386 319.30329827
H 10 3 2 2.086937701050 108.19093170 198.26752718
H 7 5 4 1.929736599761 124.92837766 359.62128417
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
------------------------------------------------------------------------------
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 ... 18
Number of basis functions ... 1278
Number of shells ... 390
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 ... 6588
# of shells in Aux-J ... 1464
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6588
# of shells in Aux-JK ... 1464
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6588
# of shells in Aux-C ... 1464
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390
=> 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 ... 76245
Shell pairs after pre-screening ... 50840
Total number of primitive shell pairs ... 146388
Primitive shell pairs kept ... 76288
la=0 lb=0: 6654 shell pairs
la=1 lb=0: 11325 shell pairs
la=1 lb=1: 4847 shell pairs
la=2 lb=0: 7115 shell pairs
la=2 lb=1: 6125 shell pairs
la=2 lb=2: 1974 shell pairs
la=3 lb=0: 3704 shell pairs
la=3 lb=1: 3239 shell pairs
la=3 lb=2: 2043 shell pairs
la=3 lb=3: 568 shell pairs
la=4 lb=0: 1190 shell pairs
la=4 lb=1: 994 shell pairs
la=4 lb=2: 647 shell pairs
la=4 lb=3: 353 shell pairs
la=4 lb=4: 62 shell pairs
Checking whether 4 symmetric matrices of dimension 1278 fit in memory
:Max Core in MB = 4096.00
MB in use = 70.50
MB left = 4025.50
MB needed = 24.94
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 6.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 5.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 6.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115557140856 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.613e-06
Time for diagonalization ... 0.569 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.253 sec
Total time needed ... 1.356 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 ... 95859
Total number of batches ... 1507
Average number of points per batch ... 63
Average number of grid points per atom ... 5326
Grids setup in 1.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 25.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 579.1 MB
-------------------------------------------------------------------------------
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 .... 6588
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 .... 1278
Nuclear Repulsion ENuc .... 699.1155571409 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 ( 4.5 sec)
Making the grid ... done ( 0.4 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 3.6 sec)
promolecular density results
# of electrons = 85.998296672
EX = -74.971043197
EC = -2.928123126
EX+EC = -77.899166323
Transforming the Hamiltonian ... done ( 0.3 sec)
Diagonalizing the Hamiltonian ... done ( 0.7 sec)
Back transforming the eigenvectors ... done ( 1.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 11.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 12.2 sec
Maximum memory used throughout the entire GUESS-calculation: 289.6 MB
-------------------------------------------------------------------------------------------
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 -601.0282042883832219 0.00e+00 3.65e-04 6.09e-02 3.05e-01 0.700 67.1
2 -601.2042023652811622 -1.76e-01 2.18e-04 2.17e-02 8.62e-02 0.700 60.9
***Turning on AO-DIIS***
3 -601.2486997199061989 -4.45e-02 9.60e-05 8.48e-03 3.29e-02 0.700 59.9
4 -601.2838073641648862 -3.51e-02 1.67e-04 1.97e-02 2.60e-02 0.000 58.5
5 -601.3669438308938879 -8.31e-02 5.72e-05 5.50e-03 1.01e-02 0.000 60.5
6 -601.3680236271604826 -1.08e-03 2.99e-05 2.69e-03 4.01e-03 0.000 56.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -601.3681265846214501 -1.03e-04 1.50e-05 1.80e-03 1.84e-03 55.2
*** Restarting incremental Fock matrix formation ***
8 -601.3681454226934875 -1.88e-05 1.28e-05 1.10e-03 1.13e-04 63.3
9 -601.3681461832782134 -7.61e-07 3.48e-06 3.21e-04 2.38e-04 52.8
10 -601.3681479009712803 -1.72e-06 4.26e-06 3.76e-04 1.66e-04 48.5
11 -601.3681470995381915 8.01e-07 1.15e-06 1.04e-04 1.87e-04 53.3
12 -601.3681480808670585 -9.81e-07 2.39e-06 2.16e-04 5.10e-05 47.9
13 -601.3681485877164050 -5.07e-07 7.01e-07 5.96e-05 5.33e-05 48.8
14 -601.3681480552331777 5.32e-07 1.09e-06 9.23e-05 2.70e-05 46.4
15 -601.3681476515664599 4.04e-07 5.68e-07 5.08e-05 3.33e-05 46.4
16 -601.3681483496304736 -6.98e-07 4.18e-07 4.25e-05 5.29e-06 45.2
17 -601.3681482441586468 1.05e-07 1.57e-07 1.23e-05 1.15e-05 44.2
18 -601.3681481175617591 1.27e-07 3.74e-07 4.15e-05 2.61e-06 41.7
19 -601.3681482010233594 -8.35e-08 1.60e-07 1.79e-05 4.75e-06 42.7
20 -601.3681481000619442 1.01e-07 4.47e-07 6.00e-05 1.33e-06 39.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 20 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -601.36814786682930 Eh -16364.05924 eV
Components:
Nuclear Repulsion : 699.11555714085557 Eh 19023.90147 eV
Electronic Energy : -1300.48370500768488 Eh -35387.96070 eV
One Electron Energy: -2205.23486436923486 Eh -60007.49138 eV
Two Electron Energy: 904.75115936154998 Eh 24619.53068 eV
Virial components:
Potential Energy : -1200.11398765129320 Eh -32656.76184 eV
Kinetic Energy : 598.74583978446390 Eh 16292.70261 eV
Virial Ratio : 2.00437966814652
DFT components:
N(Alpha) : 43.000043756413 electrons
N(Beta) : 43.000043756413 electrons
N(Total) : 86.000087512827 electrons
E(X) : -76.068891003633 Eh
E(C) : -2.927810664227 Eh
E(XC) : -78.996701667860 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0096e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.9970e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.4739e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8372e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3340e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0330e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.736211 -509.8382
1 2.0000 -18.732694 -509.7425
2 2.0000 -14.077539 -383.0693
3 2.0000 -14.060650 -382.6097
4 2.0000 -14.044736 -382.1767
5 2.0000 -14.005012 -381.0958
6 2.0000 -10.027752 -272.8690
7 2.0000 -10.008056 -272.3331
8 2.0000 -9.979329 -271.5514
9 2.0000 -9.976877 -271.4846
10 2.0000 -9.943904 -270.5874
11 2.0000 -9.931477 -270.2492
12 2.0000 -0.991054 -26.9680
13 2.0000 -0.968718 -26.3602
14 2.0000 -0.958710 -26.0878
15 2.0000 -0.899002 -24.4631
16 2.0000 -0.856004 -23.2930
17 2.0000 -0.827134 -22.5075
18 2.0000 -0.722883 -19.6706
19 2.0000 -0.666558 -18.1380
20 2.0000 -0.629839 -17.1388
21 2.0000 -0.606826 -16.5126
22 2.0000 -0.584242 -15.8980
23 2.0000 -0.548691 -14.9306
24 2.0000 -0.516485 -14.0543
25 2.0000 -0.477925 -13.0050
26 2.0000 -0.457140 -12.4394
27 2.0000 -0.454448 -12.3662
28 2.0000 -0.420781 -11.4500
29 2.0000 -0.417164 -11.3516
30 2.0000 -0.415334 -11.3018
31 2.0000 -0.394018 -10.7218
32 2.0000 -0.393432 -10.7058
33 2.0000 -0.381884 -10.3916
34 2.0000 -0.362948 -9.8763
35 2.0000 -0.354282 -9.6405
36 2.0000 -0.311167 -8.4673
37 2.0000 -0.276467 -7.5231
38 2.0000 -0.270061 -7.3487
39 2.0000 -0.257496 -7.0068
40 2.0000 -0.255854 -6.9621
41 2.0000 -0.230273 -6.2661
42 2.0000 -0.209189 -5.6923
43 0.0000 -0.081519 -2.2182
44 0.0000 -0.031483 -0.8567
45 0.0000 -0.029404 -0.8001
46 0.0000 -0.023931 -0.6512
47 0.0000 -0.009488 -0.2582
48 0.0000 0.002859 0.0778
49 0.0000 0.009928 0.2702
50 0.0000 0.023349 0.6354
51 0.0000 0.026407 0.7186
52 0.0000 0.038671 1.0523
53 0.0000 0.048118 1.3094
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.306061
1 C : 0.493290
2 N : -0.218822
3 C : 0.413711
4 C : -0.011534
5 C : 0.255556
6 N : -0.185215
7 C : 0.076421
8 N : -0.363816
9 C : -0.192531
10 O : -0.450937
11 O : -0.473051
12 H : 0.112468
13 H : 0.221933
14 H : 0.129299
15 H : 0.128703
16 H : 0.119001
17 H : 0.251585
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.480159 s : 3.480159
pz : 1.538040 p : 3.741883
px : 1.129114
py : 1.074729
dz2 : 0.009456 d : 0.077345
dxz : 0.009704
dyz : 0.013553
dx2y2 : 0.018342
dxy : 0.026290
f0 : 0.001127 f : 0.006270
f+1 : 0.000874
f-1 : 0.000896
f+2 : 0.000593
f-2 : 0.000483
f+3 : 0.001437
f-3 : 0.000860
g0 : 0.000016 g : 0.000404
g+1 : 0.000015
g-1 : 0.000026
g+2 : 0.000025
g-2 : 0.000029
g+3 : 0.000009
g-3 : 0.000059
g+4 : 0.000113
g-4 : 0.000112
1 C s : 2.947639 s : 2.947639
pz : 0.840168 p : 2.326395
px : 0.754780
py : 0.731447
dz2 : 0.011101 d : 0.211174
dxz : 0.059750
dyz : 0.039279
dx2y2 : 0.051638
dxy : 0.049406
f0 : 0.002426 f : 0.019913
f+1 : 0.001838
f-1 : 0.001368
f+2 : 0.002519
f-2 : 0.002480
f+3 : 0.006205
f-3 : 0.003077
g0 : 0.000068 g : 0.001588
g+1 : 0.000150
g-1 : 0.000100
g+2 : 0.000119
g-2 : 0.000121
g+3 : 0.000046
g-3 : 0.000204
g+4 : 0.000396
g-4 : 0.000385
2 N s : 3.473766 s : 3.473766
pz : 1.500817 p : 3.594104
px : 1.051601
py : 1.041686
dz2 : 0.011062 d : 0.142124
dxz : 0.020909
dyz : 0.023847
dx2y2 : 0.039409
dxy : 0.046896
f0 : 0.001388 f : 0.008336
f+1 : 0.000940
f-1 : 0.000900
f+2 : 0.000819
f-2 : 0.000782
f+3 : 0.002444
f-3 : 0.001063
g0 : 0.000019 g : 0.000492
g+1 : 0.000033
g-1 : 0.000036
g+2 : 0.000030
g-2 : 0.000037
g+3 : 0.000011
g-3 : 0.000073
g+4 : 0.000124
g-4 : 0.000129
3 C s : 2.992185 s : 2.992185
pz : 0.817495 p : 2.395319
px : 0.803348
py : 0.774476
dz2 : 0.008626 d : 0.180738
dxz : 0.024962
dyz : 0.059224
dx2y2 : 0.013984
dxy : 0.073942
f0 : 0.002116 f : 0.016670
f+1 : 0.001074
f-1 : 0.001625
f+2 : 0.002134
f-2 : 0.001867
f+3 : 0.005361
f-3 : 0.002493
g0 : 0.000053 g : 0.001377
g+1 : 0.000053
g-1 : 0.000158
g+2 : 0.000109
g-2 : 0.000089
g+3 : 0.000017
g-3 : 0.000197
g+4 : 0.000348
g-4 : 0.000352
4 C s : 3.185936 s : 3.185936
pz : 1.091654 p : 2.702062
px : 0.741465
py : 0.868944
dz2 : 0.010059 d : 0.108068
dxz : 0.038515
dyz : 0.022102
dx2y2 : 0.019672
dxy : 0.017721
f0 : 0.002298 f : 0.014729
f+1 : 0.001687
f-1 : 0.001023
f+2 : 0.002228
f-2 : 0.000842
f+3 : 0.003715
f-3 : 0.002936
g0 : 0.000035 g : 0.000737
g+1 : 0.000073
g-1 : 0.000039
g+2 : 0.000070
g-2 : 0.000035
g+3 : 0.000061
g-3 : 0.000073
g+4 : 0.000177
g-4 : 0.000175
5 C s : 3.066835 s : 3.066835
pz : 0.950773 p : 2.529994
px : 0.775427
py : 0.803794
dz2 : 0.007833 d : 0.129185
dxz : 0.046585
dyz : 0.028769
dx2y2 : 0.034142
dxy : 0.011856
f0 : 0.002476 f : 0.017444
f+1 : 0.001970
f-1 : 0.001116
f+2 : 0.002306
f-2 : 0.001674
f+3 : 0.005721
f-3 : 0.002181
g0 : 0.000046 g : 0.000985
g+1 : 0.000102
g-1 : 0.000060
g+2 : 0.000075
g-2 : 0.000071
g+3 : 0.000019
g-3 : 0.000142
g+4 : 0.000229
g-4 : 0.000240
6 N s : 3.413520 s : 3.413520
pz : 1.462444 p : 3.668356
px : 1.100484
py : 1.105427
dz2 : 0.008078 d : 0.095284
dxz : 0.027601
dyz : 0.010173
dx2y2 : 0.023719
dxy : 0.025714
f0 : 0.001191 f : 0.007574
f+1 : 0.000866
f-1 : 0.000931
f+2 : 0.001061
f-2 : 0.000615
f+3 : 0.000970
f-3 : 0.001939
g0 : 0.000018 g : 0.000480
g+1 : 0.000040
g-1 : 0.000030
g+2 : 0.000034
g-2 : 0.000027
g+3 : 0.000065
g-3 : 0.000012
g+4 : 0.000119
g-4 : 0.000138
7 C s : 3.074644 s : 3.074644
pz : 0.939609 p : 2.680396
px : 0.974077
py : 0.766709
dz2 : 0.005968 d : 0.152892
dxz : 0.015469
dyz : 0.040214
dx2y2 : 0.064215
dxy : 0.027026
f0 : 0.001992 f : 0.014700
f+1 : 0.001407
f-1 : 0.001209
f+2 : 0.000662
f-2 : 0.002508
f+3 : 0.003136
f-3 : 0.003786
g0 : 0.000038 g : 0.000947
g+1 : 0.000044
g-1 : 0.000098
g+2 : 0.000057
g-2 : 0.000090
g+3 : 0.000111
g-3 : 0.000033
g+4 : 0.000229
g-4 : 0.000247
8 N s : 3.691321 s : 3.691321
pz : 1.203491 p : 3.593631
px : 1.014696
py : 1.375444
dz2 : 0.007950 d : 0.072256
dxz : 0.015334
dyz : 0.014065
dx2y2 : 0.012835
dxy : 0.022071
f0 : 0.000983 f : 0.006224
f+1 : 0.000637
f-1 : 0.000498
f+2 : 0.000333
f-2 : 0.001239
f+3 : 0.001310
f-3 : 0.001224
g0 : 0.000022 g : 0.000384
g+1 : 0.000030
g-1 : 0.000040
g+2 : 0.000014
g-2 : 0.000040
g+3 : 0.000028
g-3 : 0.000044
g+4 : 0.000080
g-4 : 0.000087
9 C s : 3.271872 s : 3.271872
pz : 1.056315 p : 2.824744
px : 1.041041
py : 0.727388
dz2 : 0.011378 d : 0.088175
dxz : 0.013211
dyz : 0.029660
dx2y2 : 0.017939
dxy : 0.015987
f0 : 0.000924 f : 0.007161
f+1 : 0.000652
f-1 : 0.000988
f+2 : 0.001612
f-2 : 0.000310
f+3 : 0.001404
f-3 : 0.001272
g0 : 0.000053 g : 0.000579
g+1 : 0.000058
g-1 : 0.000073
g+2 : 0.000090
g-2 : 0.000050
g+3 : 0.000016
g-3 : 0.000064
g+4 : 0.000082
g-4 : 0.000091
10 O s : 3.891275 s : 3.891275
pz : 1.466660 p : 4.519957
px : 1.353931
py : 1.699366
dz2 : 0.004034 d : 0.036527
dxz : 0.012051
dyz : 0.002776
dx2y2 : 0.008633
dxy : 0.009033
f0 : 0.000373 f : 0.002968
f+1 : 0.000297
f-1 : 0.000099
f+2 : 0.000397
f-2 : 0.000436
f+3 : 0.000828
f-3 : 0.000539
g0 : 0.000014 g : 0.000210
g+1 : 0.000035
g-1 : 0.000008
g+2 : 0.000015
g-2 : 0.000016
g+3 : 0.000009
g-3 : 0.000034
g+4 : 0.000047
g-4 : 0.000032
11 O s : 3.910610 s : 3.910610
pz : 1.449779 p : 4.522448
px : 1.791349
py : 1.281320
dz2 : 0.003851 d : 0.036843
dxz : 0.000403
dyz : 0.014136
dx2y2 : 0.009790
dxy : 0.008663
f0 : 0.000406 f : 0.002939
f+1 : 0.000053
f-1 : 0.000244
f+2 : 0.000793
f-2 : 0.000038
f+3 : 0.000907
f-3 : 0.000497
g0 : 0.000009 g : 0.000211
g+1 : 0.000000
g-1 : 0.000050
g+2 : 0.000018
g-2 : 0.000008
g+3 : 0.000002
g-3 : 0.000040
g+4 : 0.000032
g-4 : 0.000052
12 H s : 0.842627 s : 0.842627
pz : 0.016111 p : 0.040570
px : 0.015103
py : 0.009356
dz2 : 0.001392 d : 0.004301
dxz : 0.001298
dyz : 0.000661
dx2y2 : 0.000649
dxy : 0.000301
f0 : 0.000012 f : 0.000034
f+1 : 0.000006
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.710739 s : 0.710739
pz : 0.026210 p : 0.060556
px : 0.018919
py : 0.015426
dz2 : 0.000549 d : 0.006668
dxz : 0.001986
dyz : 0.000896
dx2y2 : 0.001810
dxy : 0.001427
f0 : 0.000019 f : 0.000105
f+1 : 0.000009
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000028
f+3 : 0.000028
f-3 : 0.000010
14 H s : 0.828446 s : 0.828446
pz : 0.016588 p : 0.038685
px : 0.015508
py : 0.006588
dz2 : 0.000321 d : 0.003552
dxz : 0.001281
dyz : 0.000080
dx2y2 : 0.000648
dxy : 0.001222
f0 : 0.000005 f : 0.000019
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000003
15 H s : 0.827176 s : 0.827176
pz : 0.012205 p : 0.039744
px : 0.016779
py : 0.010760
dz2 : 0.001482 d : 0.004343
dxz : 0.000573
dyz : 0.000605
dx2y2 : 0.000896
dxy : 0.000787
f0 : 0.000009 f : 0.000034
f+1 : 0.000007
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000005
f-3 : 0.000001
16 H s : 0.836090 s : 0.836090
pz : 0.014178 p : 0.040450
px : 0.016197
py : 0.010075
dz2 : 0.000437 d : 0.004424
dxz : 0.001481
dyz : 0.000244
dx2y2 : 0.001245
dxy : 0.001017
f0 : 0.000004 f : 0.000036
f+1 : 0.000006
f-1 : 0.000002
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000012
f-3 : 0.000002
17 H s : 0.681681 s : 0.681681
pz : 0.027498 p : 0.060364
px : 0.014249
py : 0.018617
dz2 : 0.000580 d : 0.006276
dxz : 0.000470
dyz : 0.002122
dx2y2 : 0.001604
dxy : 0.001500
f0 : 0.000019 f : 0.000094
f+1 : 0.000004
f-1 : 0.000012
f+2 : 0.000013
f-2 : 0.000016
f+3 : 0.000008
f-3 : 0.000021
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.464967
1 C : -0.563085
2 N : 0.224125
3 C : -0.505402
4 C : -0.123107
5 C : -0.279341
6 N : 0.464516
7 C : -0.068985
8 N : 0.223003
9 C : 0.277413
10 O : 0.223734
11 O : 0.207988
12 H : -0.059496
13 H : -0.144738
14 H : -0.075881
15 H : -0.063605
16 H : -0.068123
17 H : -0.133983
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.729459 s : 2.729459
pz : 1.207693 p : 3.381365
px : 1.087951
py : 1.085721
dz2 : 0.042271 d : 0.389418
dxz : 0.035761
dyz : 0.059499
dx2y2 : 0.117788
dxy : 0.134100
f0 : 0.002863 f : 0.032686
f+1 : 0.002557
f-1 : 0.002918
f+2 : 0.004186
f-2 : 0.003165
f+3 : 0.011315
f-3 : 0.005683
g0 : 0.000116 g : 0.002105
g+1 : 0.000162
g-1 : 0.000265
g+2 : 0.000230
g-2 : 0.000273
g+3 : 0.000112
g-3 : 0.000208
g+4 : 0.000353
g-4 : 0.000386
1 C s : 2.576438 s : 2.576438
pz : 0.746830 p : 2.588543
px : 0.962452
py : 0.879261
dz2 : 0.098242 d : 1.200273
dxz : 0.215880
dyz : 0.160446
dx2y2 : 0.365056
dxy : 0.360648
f0 : 0.009579 f : 0.183751
f+1 : 0.013729
f-1 : 0.009421
f+2 : 0.025068
f-2 : 0.026154
f+3 : 0.065114
f-3 : 0.034687
g0 : 0.000871 g : 0.014080
g+1 : 0.002235
g-1 : 0.001270
g+2 : 0.001531
g-2 : 0.001570
g+3 : 0.000436
g-3 : 0.001005
g+4 : 0.002995
g-4 : 0.002168
2 N s : 2.736804 s : 2.736804
pz : 1.232535 p : 3.431740
px : 1.117052
py : 1.082153
dz2 : 0.045560 d : 0.556626
dxz : 0.084204
dyz : 0.089712
dx2y2 : 0.155195
dxy : 0.181956
f0 : 0.004615 f : 0.047888
f+1 : 0.003504
f-1 : 0.002912
f+2 : 0.006106
f-2 : 0.006482
f+3 : 0.018102
f-3 : 0.006168
g0 : 0.000131 g : 0.002816
g+1 : 0.000335
g-1 : 0.000328
g+2 : 0.000281
g-2 : 0.000317
g+3 : 0.000094
g-3 : 0.000322
g+4 : 0.000499
g-4 : 0.000510
3 C s : 2.595941 s : 2.595941
pz : 0.731930 p : 2.616566
px : 0.886419
py : 0.998216
dz2 : 0.086430 d : 1.124657
dxz : 0.116698
dyz : 0.228379
dx2y2 : 0.279010
dxy : 0.414140
f0 : 0.008846 f : 0.155554
f+1 : 0.006501
f-1 : 0.013909
f+2 : 0.024712
f-2 : 0.015737
f+3 : 0.058449
f-3 : 0.027401
g0 : 0.000612 g : 0.012685
g+1 : 0.000586
g-1 : 0.002504
g+2 : 0.001218
g-2 : 0.001430
g+3 : 0.000185
g-3 : 0.001033
g+4 : 0.002021
g-4 : 0.003095
4 C s : 2.569417 s : 2.569417
pz : 0.879541 p : 2.728118
px : 0.881563
py : 0.967014
dz2 : 0.071585 d : 0.722015
dxz : 0.131625
dyz : 0.090304
dx2y2 : 0.224598
dxy : 0.203902
f0 : 0.007035 f : 0.097824
f+1 : 0.008672
f-1 : 0.004948
f+2 : 0.020101
f-2 : 0.006378
f+3 : 0.028783
f-3 : 0.021907
g0 : 0.000324 g : 0.005734
g+1 : 0.000794
g-1 : 0.000419
g+2 : 0.000736
g-2 : 0.000421
g+3 : 0.000476
g-3 : 0.000282
g+4 : 0.000995
g-4 : 0.001285
5 C s : 2.560676 s : 2.560676
pz : 0.794232 p : 2.655150
px : 0.904079
py : 0.956838
dz2 : 0.083770 d : 0.926425
dxz : 0.174071
dyz : 0.129174
dx2y2 : 0.259920
dxy : 0.279490
f0 : 0.007436 f : 0.129344
f+1 : 0.010819
f-1 : 0.006264
f+2 : 0.019484
f-2 : 0.017178
f+3 : 0.047421
f-3 : 0.020742
g0 : 0.000455 g : 0.007746
g+1 : 0.001178
g-1 : 0.000701
g+2 : 0.000824
g-2 : 0.000848
g+3 : 0.000228
g-3 : 0.000569
g+4 : 0.001684
g-4 : 0.001261
6 N s : 2.709100 s : 2.709100
pz : 1.150682 p : 3.320342
px : 1.077964
py : 1.091696
dz2 : 0.037480 d : 0.459933
dxz : 0.099537
dyz : 0.044170
dx2y2 : 0.131561
dxy : 0.147186
f0 : 0.002478 f : 0.043533
f+1 : 0.002866
f-1 : 0.002784
f+2 : 0.008367
f-2 : 0.004804
f+3 : 0.006314
f-3 : 0.015920
g0 : 0.000104 g : 0.002576
g+1 : 0.000390
g-1 : 0.000275
g+2 : 0.000340
g-2 : 0.000251
g+3 : 0.000143
g-3 : 0.000132
g+4 : 0.000569
g-4 : 0.000373
7 C s : 2.596042 s : 2.596042
pz : 0.779499 p : 2.618043
px : 0.948149
py : 0.890394
dz2 : 0.061902 d : 0.738317
dxz : 0.048686
dyz : 0.160398
dx2y2 : 0.280530
dxy : 0.186800
f0 : 0.006200 f : 0.109885
f+1 : 0.006286
f-1 : 0.007830
f+2 : 0.005889
f-2 : 0.023441
f+3 : 0.026777
f-3 : 0.033462
g0 : 0.000340 g : 0.006698
g+1 : 0.000393
g-1 : 0.001271
g+2 : 0.000630
g-2 : 0.000940
g+3 : 0.000426
g-3 : 0.000195
g+4 : 0.001118
g-4 : 0.001384
8 N s : 2.916304 s : 2.916304
pz : 1.043093 p : 3.460110
px : 1.088048
py : 1.328969
dz2 : 0.034641 d : 0.353993
dxz : 0.079876
dyz : 0.026937
dx2y2 : 0.100816
dxy : 0.111723
f0 : 0.002664 f : 0.044107
f+1 : 0.002749
f-1 : 0.002463
f+2 : 0.002155
f-2 : 0.009579
f+3 : 0.013430
f-3 : 0.011067
g0 : 0.000136 g : 0.002482
g+1 : 0.000371
g-1 : 0.000130
g+2 : 0.000154
g-2 : 0.000257
g+3 : 0.000192
g-3 : 0.000164
g+4 : 0.000529
g-4 : 0.000548
9 C s : 2.535950 s : 2.535950
pz : 0.949888 p : 2.681056
px : 0.957728
py : 0.773440
dz2 : 0.064052 d : 0.444786
dxz : 0.056187
dyz : 0.121784
dx2y2 : 0.111184
dxy : 0.091581
f0 : 0.006939 f : 0.058703
f+1 : 0.003850
f-1 : 0.008959
f+2 : 0.011563
f-2 : 0.003709
f+3 : 0.011004
f-3 : 0.012678
g0 : 0.000117 g : 0.002092
g+1 : 0.000007
g-1 : 0.000438
g+2 : 0.000221
g-2 : 0.000108
g+3 : 0.000029
g-3 : 0.000333
g+4 : 0.000364
g-4 : 0.000477
10 O s : 3.276453 s : 3.276453
pz : 1.343478 p : 4.338352
px : 1.467494
py : 1.527380
dz2 : 0.015440 d : 0.142747
dxz : 0.032488
dyz : 0.007970
dx2y2 : 0.043421
dxy : 0.043429
f0 : 0.001652 f : 0.017074
f+1 : 0.001945
f-1 : 0.000621
f+2 : 0.001733
f-2 : 0.001876
f+3 : 0.005583
f-3 : 0.003664
g0 : 0.000090 g : 0.001639
g+1 : 0.000198
g-1 : 0.000044
g+2 : 0.000112
g-2 : 0.000119
g+3 : 0.000081
g-3 : 0.000202
g+4 : 0.000509
g-4 : 0.000284
11 O s : 3.289042 s : 3.289042
pz : 1.324734 p : 4.343066
px : 1.557886
py : 1.460446
dz2 : 0.014534 d : 0.141559
dxz : 0.000776
dyz : 0.035801
dx2y2 : 0.040597
dxy : 0.049852
f0 : 0.001651 f : 0.016750
f+1 : 0.000389
f-1 : 0.001950
f+2 : 0.002897
f-2 : 0.000166
f+3 : 0.006338
f-3 : 0.003358
g0 : 0.000065 g : 0.001594
g+1 : 0.000004
g-1 : 0.000246
g+2 : 0.000140
g-2 : 0.000078
g+3 : 0.000024
g-3 : 0.000200
g+4 : 0.000272
g-4 : 0.000566
12 H s : 0.777576 s : 0.777576
pz : 0.099973 p : 0.221854
px : 0.069090
py : 0.052791
dz2 : 0.018262 d : 0.058482
dxz : 0.016889
dyz : 0.012790
dx2y2 : 0.006359
dxy : 0.004183
f0 : 0.000434 f : 0.001584
f+1 : 0.000290
f-1 : 0.000277
f+2 : 0.000301
f-2 : 0.000208
f+3 : 0.000041
f-3 : 0.000033
13 H s : 0.698605 s : 0.698605
pz : 0.103257 p : 0.326182
px : 0.132505
py : 0.090420
dz2 : 0.008744 d : 0.114945
dxz : 0.031282
dyz : 0.013267
dx2y2 : 0.033615
dxy : 0.028036
f0 : 0.000740 f : 0.005006
f+1 : 0.000435
f-1 : 0.000224
f+2 : 0.000234
f-2 : 0.001072
f+3 : 0.001374
f-3 : 0.000926
14 H s : 0.807169 s : 0.807169
pz : 0.065659 p : 0.211476
px : 0.106462
py : 0.039356
dz2 : 0.004835 d : 0.055636
dxz : 0.019398
dyz : 0.000715
dx2y2 : 0.013719
dxy : 0.016971
f0 : 0.000202 f : 0.001600
f+1 : 0.000195
f-1 : 0.000030
f+2 : 0.000354
f-2 : 0.000050
f+3 : 0.000331
f-3 : 0.000438
15 H s : 0.770874 s : 0.770874
pz : 0.089974 p : 0.231270
px : 0.090234
py : 0.051063
dz2 : 0.019395 d : 0.059839
dxz : 0.011844
dyz : 0.009211
dx2y2 : 0.010237
dxy : 0.009152
f0 : 0.000330 f : 0.001622
f+1 : 0.000373
f-1 : 0.000095
f+2 : 0.000278
f-2 : 0.000292
f+3 : 0.000164
f-3 : 0.000089
16 H s : 0.770050 s : 0.770050
pz : 0.069484 p : 0.236421
px : 0.111032
py : 0.055905
dz2 : 0.006271 d : 0.060024
dxz : 0.019344
dyz : 0.003309
dx2y2 : 0.016038
dxy : 0.015062
f0 : 0.000177 f : 0.001628
f+1 : 0.000257
f-1 : 0.000060
f+2 : 0.000235
f-2 : 0.000191
f+3 : 0.000439
f-3 : 0.000270
17 H s : 0.702764 s : 0.702764
pz : 0.104827 p : 0.317855
px : 0.077350
py : 0.135677
dz2 : 0.008887 d : 0.108456
dxz : 0.007765
dyz : 0.034486
dx2y2 : 0.029414
dxy : 0.027905
f0 : 0.000687 f : 0.004907
f+1 : 0.000185
f-1 : 0.000522
f+2 : 0.000530
f-2 : 0.000735
f+3 : 0.000906
f-3 : 0.001343
*****************************
* 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 N 7.3061 7.0000 -0.3061 3.2245 3.2245 0.0000
1 C 5.5067 6.0000 0.4933 4.0995 4.0995 0.0000
2 N 7.2188 7.0000 -0.2188 3.2962 3.2962 0.0000
3 C 5.5863 6.0000 0.4137 4.0724 4.0724 0.0000
4 C 6.0115 6.0000 -0.0115 3.7655 3.7655 -0.0000
5 C 5.7444 6.0000 0.2556 3.9649 3.9649 -0.0000
6 N 7.1852 7.0000 -0.1852 3.4281 3.4281 0.0000
7 C 5.9236 6.0000 0.0764 4.0637 4.0637 -0.0000
8 N 7.3638 7.0000 -0.3638 3.0319 3.0319 -0.0000
9 C 6.1925 6.0000 -0.1925 3.9036 3.9036 -0.0000
10 O 8.4509 8.0000 -0.4509 2.0272 2.0272 -0.0000
11 O 8.4731 8.0000 -0.4731 2.0052 2.0052 -0.0000
12 H 0.8875 1.0000 0.1125 1.0090 1.0090 0.0000
13 H 0.7781 1.0000 0.2219 1.0289 1.0289 -0.0000
14 H 0.8707 1.0000 0.1293 1.0186 1.0186 -0.0000
15 H 0.8713 1.0000 0.1287 1.0067 1.0067 -0.0000
16 H 0.8810 1.0000 0.1190 1.0136 1.0136 -0.0000
17 H 0.7484 1.0000 0.2516 0.9888 0.9888 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0933 B( 0-N , 3-C ) : 1.0715 B( 0-N , 13-H ) : 0.9419
B( 1-C , 2-N ) : 1.1135 B( 1-C , 10-O ) : 1.8117 B( 2-N , 5-C ) : 1.1224
B( 2-N , 9-C ) : 0.9470 B( 3-C , 4-C ) : 1.1439 B( 3-C , 11-O ) : 1.7771
B( 4-C , 5-C ) : 1.3873 B( 4-C , 6-N ) : 1.1017 B( 5-C , 8-N ) : 1.3014
B( 6-N , 7-C ) : 1.3170 B( 6-N , 17-H ) : 0.9258 B( 7-C , 8-N ) : 1.5440
B( 7-C , 14-H ) : 0.9695 B( 9-C , 12-H ) : 0.9716 B( 9-C , 15-H ) : 0.9613
B( 9-C , 16-H ) : 0.9684
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 18 min 5 sec
Total time .... 1085.035 sec
Sum of individual times .... 1040.779 sec ( 95.9%)
SCF preparation .... 0.810 sec ( 0.1%)
Fock matrix formation .... 1012.520 sec ( 93.3%)
Startup .... 0.153 sec ( 0.0% of F)
Split-RI-J .... 874.053 sec ( 86.3% of F)
XC integration .... 177.535 sec ( 17.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 24.494 sec ( 13.8% of XC)
Density eval. .... 57.651 sec ( 32.5% of XC)
XC-Functional eval. .... 1.114 sec ( 0.6% of XC)
XC-Potential eval. .... 92.210 sec ( 51.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.018 sec ( 0.1%)
Total Energy calculation .... 0.878 sec ( 0.1%)
Population analysis .... 0.875 sec ( 0.1%)
Orbital Transformation .... 2.678 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 10.938 sec ( 1.0%)
SOSCF solution .... 11.060 sec ( 1.0%)
Finished LeanSCF after 1085.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 625.4 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1278
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 ( 6 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 6 nuclei)
Geometric perturbations ... NO ( 18 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0150, -0.6392, 0.0409)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 5.7 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec)
Property integrals calculated in 8.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 330.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -601.368147866829
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1278
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 ... 0.014960 -0.639247 0.040942
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 54 perturbations)
Nucleus-orbit perturbations ... YES ( 9 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 9
Total number of triplet perturbations ... 21
Total number of SOC perturbations ... 0
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1278
Dimension of the CPSCF-problem ... 53105
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 9
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.9118e-17 ( 0.6 sec 9/ 9 done)
CP-SCF equations solved in 0.6 sec
Response densities calculated in 0.3 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1278
Dimension of the CPSCF-problem ... 53105
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 21
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5941e-01 ( 69.5 sec 0/ 21 done)
ITERATION 1: ||err||_max = 6.1980e-02 ( 71.7 sec 0/ 21 done)
ITERATION 2: ||err||_max = 1.2960e-02 ( 72.8 sec 0/ 21 done)
ITERATION 3: ||err||_max = 1.1662e-03 ( 72.1 sec 12/ 21 done)
ITERATION 4: ||err||_max = 1.7564e-04 ( 30.9 sec 20/ 21 done)
ITERATION 5: ||err||_max = 1.7536e-05 ( 3.2 sec 21/ 21 done)
CP-SCF equations solved in 320.3 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 817.7 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1278
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 ... 0.014960 -0.639247 0.040942
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 ( 6 nuclei, 7 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 : -601.3681478668293039 Eh
Basis : AO
X Y Z
Electronic contribution: 0.280013647 5.449418730 0.242921996
Nuclear contribution : -1.844930443 -5.685510231 -0.058291073
-----------------------------------------
Total Dipole Moment : -1.564916796 -0.236091500 0.184630923
-----------------------------------------
Magnitude (a.u.) : 1.593358828
Magnitude (Debye) : 4.049996281
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.045548 0.034839 0.019815
Rotational constants in MHz : 1365.493808 1044.449629 594.047133
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.337093 -0.866579 -0.003915
x,y,z [Debye]: 3.398620 -2.202669 -0.009951
Dipole moment calculation done in 0.4 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 7
----
Number of nuclear pairs to calculate DSO terms: 7
Number of nuclear pairs to calculate PSO terms: 7
Number of nuclear pairs to calculate FC terms: 7
Number of nuclear pairs to calculate SD terms: 7
Number of nuclear pairs to calculate SD/FC terms: 7
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 6.1 sec)
Processing PSO nuclear pairs ... done ( 1.5 sec)
Processing SD/FC nuclear pairs ... done ( 1.9 sec)
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8778
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1865 2.0106 -0.6817
0.1326 0.3820 -1.3825
0.0384 -0.2223 -1.9168
Paramagnetic contribution to J (Hz):
2.1279 -1.9704 0.6690
-0.0770 -0.2811 1.3655
-0.0587 0.1887 1.8523
Fermi-contact contribution to J (Hz):
-0.0660 0.0000 0.0000
0.0000 -0.0660 0.0000
0.0000 0.0000 -0.0660
Spin-dipolar contribution to J (Hz):
0.0009 0.0038 -0.0008
-0.0072 -0.0026 0.0036
0.0045 0.0027 -0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0439 0.0092 -0.0263
0.0092 -0.0969 0.0135
-0.0263 0.0135 0.0531
Total spin-spin coupling tensor J (Hz):
-0.0799 0.0532 -0.0397
0.0575 -0.0646 0.0001
-0.0421 -0.0175 -0.0785
Diagonalized JT*J matrix:
J[12,13](DSO) 0.247 -1.754 -2.215 iso= -1.240
J[12,13](PSO) -0.190 1.734 2.155 iso= 1.233
J[12,13](FC) -0.066 -0.066 -0.066 iso= -0.066
J[12,13](SD) -0.005 0.001 0.001 iso= -0.001
J[12,13](SD/FC) 0.013 0.003 -0.016 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) -0.001 -0.082 -0.140 iso= -0.074
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7941
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.5218 2.5287 -7.1359
0.3514 -7.0729 2.0950
1.2253 -4.1499 7.4784
Paramagnetic contribution to J (Hz):
5.7387 -2.6802 6.2081
-0.6644 6.0146 -2.2478
-1.7824 3.4881 -5.0955
Fermi-contact contribution to J (Hz):
-13.6065 0.0000 0.0000
0.0000 -13.6065 0.0000
0.0000 0.0000 -13.6065
Spin-dipolar contribution to J (Hz):
0.6050 -0.3988 -0.4947
-0.5697 0.1424 0.0433
0.3680 -0.3657 0.6305
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2601 2.7722 0.2150
2.7722 2.5336 0.9842
0.2150 0.9842 -1.2752
Total spin-spin coupling tensor J (Hz):
-15.0447 2.2219 -1.2075
1.8895 -11.9888 0.8748
0.0259 -0.0433 -11.8683
Diagonalized JT*J matrix:
J[12,15](DSO) -6.176 8.122 -8.063 iso= -2.039
J[12,15](PSO) 4.873 -5.559 7.344 iso= 2.219
J[12,15](FC) -13.607 -13.607 -13.607 iso= -13.607
J[12,15](SD) -0.180 0.659 0.899 iso= 0.459
J[12,15](SD/FC) 4.147 -1.383 -2.766 iso= -0.001
--------------- --------------- --------------- ---------------
J[12,15](Total) -10.942 -11.767 -16.193 iso= -12.967
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8043
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3150 -3.6052 10.8871
2.2291 -7.6423 3.5322
3.6502 -1.6058 -0.0337
Paramagnetic contribution to J (Hz):
-0.3682 3.5567 -8.9622
-1.7971 6.6713 -3.5853
-2.0473 1.1492 0.5955
Fermi-contact contribution to J (Hz):
-12.4984 0.0000 0.0000
0.0000 -12.4984 0.0000
0.0000 0.0000 -12.4984
Spin-dipolar contribution to J (Hz):
0.5216 0.1287 0.5451
0.5934 0.3049 -0.2140
-0.3249 -0.6201 0.4812
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6895 -2.2741 -0.6826
-2.2741 1.4599 2.6585
-0.6826 2.6585 -0.7720
Total spin-spin coupling tensor J (Hz):
-11.7195 -2.1938 1.7873
-1.2488 -11.7046 2.3915
0.5953 1.5818 -12.2274
Diagonalized JT*J matrix:
J[12,16](DSO) -6.135 7.864 -8.089 iso= -2.120
J[12,16](PSO) 4.848 -5.357 7.407 iso= 2.300
J[12,16](FC) -12.498 -12.498 -12.498 iso= -12.498
J[12,16](SD) -0.193 0.612 0.889 iso= 0.436
J[12,16](SD/FC) 4.266 -1.385 -2.883 iso= -0.001
--------------- --------------- --------------- ---------------
J[12,16](Total) -9.713 -10.764 -15.174 iso= -11.884
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5984
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3825 -0.2466 0.0246
2.0069 0.7413 -0.0220
0.7207 1.3195 -1.8962
Paramagnetic contribution to J (Hz):
2.2995 0.2855 -0.0049
-1.9660 -0.6237 0.0534
-0.7032 -1.2952 1.8308
Fermi-contact contribution to J (Hz):
0.0437 0.0000 0.0000
0.0000 0.0437 0.0000
0.0000 0.0000 0.0437
Spin-dipolar contribution to J (Hz):
0.0161 -0.0074 -0.0047
0.0118 0.0072 -0.0013
0.0008 -0.0039 0.0095
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0246 0.0349 0.0447
0.0349 -0.0651 -0.0353
0.0447 -0.0353 0.0405
Total spin-spin coupling tensor J (Hz):
0.0014 0.0664 0.0598
0.0875 0.1034 -0.0051
0.0630 -0.0149 0.0282
Diagonalized JT*J matrix:
J[13,15](DSO) -1.978 -2.148 0.588 iso= -1.179
J[13,15](PSO) 1.920 2.088 -0.501 iso= 1.169
J[13,15](FC) 0.044 0.044 0.044 iso= 0.044
J[13,15](SD) 0.010 0.011 0.011 iso= 0.011
J[13,15](SD/FC) 0.060 -0.065 0.004 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 0.057 -0.070 0.146 iso= 0.044
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5434
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1259 0.1647 -0.0848
-2.5433 -0.5543 0.3734
-0.7448 0.1581 -0.7302
Paramagnetic contribution to J (Hz):
0.2069 -0.2768 0.0455
2.4423 0.5559 -0.3535
0.7098 -0.1377 0.6874
Fermi-contact contribution to J (Hz):
0.0168 0.0000 0.0000
0.0000 0.0168 0.0000
0.0000 0.0000 0.0168
Spin-dipolar contribution to J (Hz):
0.0052 -0.0076 -0.0008
0.0053 -0.0074 -0.0052
0.0020 -0.0049 0.0123
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0209 0.0059 -0.0031
0.0059 -0.0417 -0.0080
-0.0031 -0.0080 0.0208
Total spin-spin coupling tensor J (Hz):
0.1239 -0.1138 -0.0432
-0.0898 -0.0306 0.0066
-0.0361 0.0074 0.0071
Diagonalized JT*J matrix:
J[14,16](DSO) -0.861 -1.520 0.972 iso= -0.470
J[14,16](PSO) 0.811 1.448 -0.808 iso= 0.483
J[14,16](FC) 0.017 0.017 0.017 iso= 0.017
J[14,16](SD) 0.014 -0.005 0.002 iso= 0.003
J[14,16](SD/FC) 0.020 -0.018 -0.002 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.000 -0.079 0.179 iso= 0.033
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5867
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.1109 -0.7269 0.0697
7.5511 2.3315 -0.6831
0.5926 0.3814 -2.2653
Paramagnetic contribution to J (Hz):
2.6891 1.6651 -0.0019
-7.0051 -1.9711 0.6584
-0.5497 -0.4566 1.8992
Fermi-contact contribution to J (Hz):
1.1849 0.0000 0.0000
0.0000 1.1849 0.0000
0.0000 0.0000 1.1849
Spin-dipolar contribution to J (Hz):
0.0635 -0.2743 -0.0315
0.2583 0.0077 -0.0298
0.0021 0.0383 -0.0401
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0227 -0.2944 0.0430
-0.2944 -0.5102 -0.0262
0.0430 -0.0262 0.4876
Total spin-spin coupling tensor J (Hz):
0.8493 0.3694 0.0793
0.5099 1.0428 -0.0807
0.0880 -0.0631 1.2662
Diagonalized JT*J matrix:
J[14,17](DSO) -4.206 -2.213 3.375 iso= -1.015
J[14,17](PSO) 3.375 1.857 -2.615 iso= 0.872
J[14,17](FC) 1.185 1.185 1.185 iso= 1.185
J[14,17](SD) 0.050 -0.042 0.024 iso= 0.010
J[14,17](SD/FC) 0.079 0.495 -0.574 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 0.482 1.282 1.395 iso= 1.053
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8223
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
6.1842 -2.0937 -8.2252
3.9667 -7.3119 -3.0782
0.0152 -0.3769 -5.6559
Paramagnetic contribution to J (Hz):
-4.1059 2.1895 7.0057
-3.3099 6.2984 3.1601
-0.7466 0.6771 5.0915
Fermi-contact contribution to J (Hz):
-12.2163 0.0000 0.0000
0.0000 -12.2163 0.0000
0.0000 0.0000 -12.2163
Spin-dipolar contribution to J (Hz):
0.4858 -0.0832 -0.5774
0.4450 0.1401 0.3316
0.5042 0.6018 0.5397
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2303 -1.2911 0.4804
-1.2911 2.4269 -3.0431
0.4804 -3.0431 -1.1961
Total spin-spin coupling tensor J (Hz):
-10.8825 -1.2785 -1.3165
-0.1893 -10.6627 -2.6297
0.2532 -2.1411 -13.4371
Diagonalized JT*J matrix:
J[15,16](DSO) -6.129 7.546 -8.201 iso= -2.261
J[15,16](PSO) 4.869 -5.133 7.547 iso= 2.428
J[15,16](FC) -12.216 -12.216 -12.216 iso= -12.216
J[15,16](SD) -0.204 0.515 0.854 iso= 0.389
J[15,16](SD/FC) 4.477 -1.521 -2.956 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) -9.202 -10.809 -14.971 iso= -11.661
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
12 H 13 H 14 H 15 H 16 H 17 H
12 H 0.000 -0.074 0.000 -12.967 -11.884 0.000
13 H -0.074 0.000 0.000 0.044 0.000 0.000
14 H 0.000 0.000 0.000 0.000 0.033 1.053
15 H -12.967 0.044 0.000 0.000 -11.661 0.000
16 H -11.884 0.000 0.033 -11.661 0.000 0.000
17 H 0.000 0.000 1.053 0.000 0.000 0.000
NMR spin-spin coupling calculation done in 9.5 sec
Maximum memory used throughout the entire PROP-calculation: 334.6 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
It goes without saying that in many instances, there are alternative algorithms to achieve similar
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
own literature research and citing the relevant literature in a scientifically appropriate manner.
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.70019
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 ... 1468.808 sec (= 24.480 min)
Startup calculation ... 25.356 sec (= 0.423 min) 1.7 %
SCF iterations ... 1097.787 sec (= 18.296 min) 74.7 %
Property integrals ... 9.520 sec (= 0.159 min) 0.6 %
SCF Response ... 325.376 sec (= 5.423 min) 22.2 %
Property calculations ... 10.769 sec (= 0.179 min) 0.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 24 minutes 31 seconds 378 msec
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