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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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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 10:30:47 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 9358
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- 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!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> ****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 : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 ... 1062
Number of shells ... 306
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 ... 4788
# of shells in Aux-J ... 1068
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4788
# of shells in Aux-JK ... 1068
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4788
# of shells in Aux-C ... 1068
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 306
=> 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 ... 46971
Shell pairs after pre-screening ... 36042
Total number of primitive shell pairs ... 118941
Primitive shell pairs kept ... 66056
la=0 lb=0: 2990 shell pairs
la=1 lb=0: 7936 shell pairs
la=1 lb=1: 5276 shell pairs
la=2 lb=0: 4074 shell pairs
la=2 lb=1: 5365 shell pairs
la=2 lb=2: 1409 shell pairs
la=3 lb=0: 1987 shell pairs
la=3 lb=1: 2590 shell pairs
la=3 lb=2: 1337 shell pairs
la=3 lb=3: 338 shell pairs
la=4 lb=0: 811 shell pairs
la=4 lb=1: 1050 shell pairs
la=4 lb=2: 550 shell pairs
la=4 lb=3: 267 shell pairs
la=4 lb=4: 62 shell pairs
Checking whether 4 symmetric matrices of dimension 1062 fit in memory
:Max Core in MB = 4096.00
MB in use = 54.10
MB left = 4041.90
MB needed = 17.23
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115557140856 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.177e-05
Time for diagonalization ... 0.405 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.164 sec
Total time needed ... 0.798 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 1.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 14.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 367.0 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 4788
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 1062
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 ( 4.1 sec)
Making the grid ... done ( 0.5 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 3.5 sec)
promolecular density results
# of electrons = 85.998296672
EX = -74.971043197
EC = -2.928123126
EX+EC = -77.899166323
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.4 sec)
Back transforming the eigenvectors ... done ( 0.2 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 9.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 10.6 sec
Maximum memory used throughout the entire GUESS-calculation: 221.3 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 -601.7943249428533363 0.00e+00 4.65e-04 4.94e-02 3.01e-01 0.700 63.5
2 -601.9630224674638157 -1.69e-01 3.07e-04 3.78e-02 8.50e-02 0.700 58.0
***Turning on AO-DIIS***
3 -602.0085068127116301 -4.55e-02 1.90e-04 2.02e-02 3.45e-02 0.700 55.1
4 -602.0432975083419933 -3.48e-02 4.28e-04 4.80e-02 2.14e-02 0.000 53.6
5 -602.1243326940020779 -8.10e-02 6.98e-05 4.63e-03 8.37e-03 0.000 53.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -602.1251318917977642 -7.99e-04 3.54e-05 2.78e-03 3.28e-03 50.3
*** Restarting incremental Fock matrix formation ***
7 -602.1252045611636277 -7.27e-05 3.15e-05 2.32e-03 4.74e-04 59.0
8 -602.1251537169414405 5.08e-05 9.14e-06 8.45e-04 2.00e-03 47.0
9 -602.1252203721958267 -6.67e-05 6.54e-06 4.95e-04 2.11e-04 45.8
10 -602.1252138748707239 6.50e-06 2.88e-06 2.65e-04 4.99e-04 45.8
11 -602.1252219065208919 -8.03e-06 1.86e-06 1.26e-04 5.62e-05 44.1
12 -602.1252216311722805 2.75e-07 8.37e-07 7.04e-05 1.29e-04 42.8
13 -602.1252220075423338 -3.76e-07 6.46e-07 4.12e-05 2.16e-05 42.5
14 -602.1252218113966137 1.96e-07 3.42e-07 2.88e-05 4.09e-05 41.2
15 -602.1252220304902494 -2.19e-07 2.84e-07 3.13e-05 3.05e-06 39.9
16 -602.1252222679240731 -2.37e-07 2.00e-07 2.15e-05 6.95e-06 38.5
17 -602.1252220663886874 2.02e-07 3.50e-07 4.05e-05 2.39e-06 38.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -602.12522182715725 Eh -16384.66027 eV
Components:
Nuclear Repulsion : 699.11555714085557 Eh 19023.90147 eV
Electronic Energy : -1301.24077896801282 Eh -35408.56173 eV
One Electron Energy: -2205.42463349039508 Eh -60012.65526 eV
Two Electron Energy: 904.18385452238238 Eh 24604.09353 eV
Virial components:
Potential Energy : -1201.69058138054879 Eh -32699.66314 eV
Kinetic Energy : 599.56535955339166 Eh 16315.00287 eV
Virial Ratio : 2.00426952997363
DFT components:
N(Alpha) : 43.000044475814 electrons
N(Beta) : 43.000044475814 electrons
N(Total) : 86.000088951627 electrons
E(X) : -76.888315504039 Eh
E(C) : -2.941349389899 Eh
E(XC) : -79.829664893938 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.0154e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0463e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4973e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2807e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3895e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.2135e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.868233 -513.4307
1 2.0000 -18.865015 -513.3432
2 2.0000 -14.192727 -386.2037
3 2.0000 -14.172769 -385.6606
4 2.0000 -14.159926 -385.3112
5 2.0000 -14.120218 -384.2307
6 2.0000 -10.132183 -275.7107
7 2.0000 -10.111768 -275.1552
8 2.0000 -10.083684 -274.3910
9 2.0000 -10.078867 -274.2599
10 2.0000 -10.044640 -273.3286
11 2.0000 -10.038370 -273.1579
12 2.0000 -1.007566 -27.4173
13 2.0000 -0.984094 -26.7786
14 2.0000 -0.974906 -26.5285
15 2.0000 -0.913969 -24.8704
16 2.0000 -0.871461 -23.7137
17 2.0000 -0.841237 -22.8912
18 2.0000 -0.734780 -19.9944
19 2.0000 -0.677306 -18.4304
20 2.0000 -0.637404 -17.3446
21 2.0000 -0.612601 -16.6697
22 2.0000 -0.591208 -16.0876
23 2.0000 -0.553703 -15.0670
24 2.0000 -0.521200 -14.1826
25 2.0000 -0.482380 -13.1262
26 2.0000 -0.460720 -12.5368
27 2.0000 -0.457574 -12.4512
28 2.0000 -0.424333 -11.5467
29 2.0000 -0.421365 -11.4659
30 2.0000 -0.418919 -11.3994
31 2.0000 -0.398223 -10.8362
32 2.0000 -0.396595 -10.7919
33 2.0000 -0.385160 -10.4807
34 2.0000 -0.369053 -10.0425
35 2.0000 -0.356982 -9.7140
36 2.0000 -0.312472 -8.5028
37 2.0000 -0.280404 -7.6302
38 2.0000 -0.270341 -7.3564
39 2.0000 -0.258801 -7.0423
40 2.0000 -0.257680 -7.0118
41 2.0000 -0.232655 -6.3309
42 2.0000 -0.208567 -5.6754
43 0.0000 -0.076190 -2.0732
44 0.0000 -0.024799 -0.6748
45 0.0000 -0.022935 -0.6241
46 0.0000 -0.017293 -0.4706
47 0.0000 -0.002043 -0.0556
48 0.0000 0.009506 0.2587
49 0.0000 0.016480 0.4484
50 0.0000 0.030923 0.8415
51 0.0000 0.031213 0.8493
52 0.0000 0.044626 1.2143
53 0.0000 0.053186 1.4473
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.368935
1 C : 0.613330
2 N : -0.293462
3 C : 0.473139
4 C : -0.056781
5 C : 0.325902
6 N : -0.246147
7 C : 0.192449
8 N : -0.416246
9 C : -0.219230
10 O : -0.473762
11 O : -0.483249
12 H : 0.126409
13 H : 0.218650
14 H : 0.117132
15 H : 0.130309
16 H : 0.109749
17 H : 0.250741
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.510085 s : 3.510085
pz : 1.551999 p : 3.772926
px : 1.146372
py : 1.074555
dz2 : 0.007450 d : 0.079233
dxz : 0.009757
dyz : 0.013745
dx2y2 : 0.014329
dxy : 0.033952
f0 : 0.001068 f : 0.006155
f+1 : 0.000887
f-1 : 0.000948
f+2 : 0.000582
f-2 : 0.000465
f+3 : 0.001128
f-3 : 0.001078
g0 : 0.000021 g : 0.000535
g+1 : 0.000019
g-1 : 0.000033
g+2 : 0.000038
g-2 : 0.000040
g+3 : 0.000010
g-3 : 0.000075
g+4 : 0.000151
g-4 : 0.000150
1 C s : 3.013081 s : 3.013081
pz : 0.823214 p : 2.170895
px : 0.690349
py : 0.657332
dz2 : 0.013412 d : 0.186226
dxz : 0.057011
dyz : 0.037017
dx2y2 : 0.039260
dxy : 0.039527
f0 : 0.002088 f : 0.014970
f+1 : 0.001000
f-1 : 0.000582
f+2 : 0.002317
f-2 : 0.002285
f+3 : 0.005125
f-3 : 0.001573
g0 : 0.000064 g : 0.001498
g+1 : 0.000163
g-1 : 0.000108
g+2 : 0.000098
g-2 : 0.000098
g+3 : 0.000047
g-3 : 0.000196
g+4 : 0.000393
g-4 : 0.000329
2 N s : 3.548954 s : 3.548954
pz : 1.515823 p : 3.616645
px : 1.026393
py : 1.074429
dz2 : 0.008335 d : 0.118952
dxz : 0.020860
dyz : 0.022578
dx2y2 : 0.037327
dxy : 0.029852
f0 : 0.001299 f : 0.008270
f+1 : 0.000988
f-1 : 0.000830
f+2 : 0.000717
f-2 : 0.000741
f+3 : 0.002047
f-3 : 0.001649
g0 : 0.000030 g : 0.000640
g+1 : 0.000042
g-1 : 0.000041
g+2 : 0.000038
g-2 : 0.000051
g+3 : 0.000012
g-3 : 0.000093
g+4 : 0.000162
g-4 : 0.000171
3 C s : 3.082183 s : 3.082183
pz : 0.803572 p : 2.265073
px : 0.754208
py : 0.707293
dz2 : 0.012018 d : 0.165148
dxz : 0.023732
dyz : 0.053753
dx2y2 : 0.038308
dxy : 0.037337
f0 : 0.001811 f : 0.013107
f+1 : 0.000758
f-1 : 0.000932
f+2 : 0.002063
f-2 : 0.001593
f+3 : 0.004294
f-3 : 0.001656
g0 : 0.000048 g : 0.001350
g+1 : 0.000056
g-1 : 0.000177
g+2 : 0.000078
g-2 : 0.000090
g+3 : 0.000020
g-3 : 0.000196
g+4 : 0.000302
g-4 : 0.000383
4 C s : 3.311352 s : 3.311352
pz : 1.100093 p : 2.655752
px : 0.698785
py : 0.856874
dz2 : 0.006703 d : 0.075223
dxz : 0.039904
dyz : 0.021742
dx2y2 : -0.000713
dxy : 0.007587
f0 : 0.002258 f : 0.013635
f+1 : 0.001254
f-1 : 0.001053
f+2 : 0.001987
f-2 : 0.000806
f+3 : 0.002873
f-3 : 0.003402
g0 : 0.000039 g : 0.000820
g+1 : 0.000078
g-1 : 0.000050
g+2 : 0.000066
g-2 : 0.000038
g+3 : 0.000064
g-3 : 0.000091
g+4 : 0.000190
g-4 : 0.000203
5 C s : 3.136021 s : 3.136021
pz : 0.938199 p : 2.406912
px : 0.709669
py : 0.759044
dz2 : 0.006798 d : 0.115236
dxz : 0.044335
dyz : 0.028916
dx2y2 : -0.001263
dxy : 0.036450
f0 : 0.002289 f : 0.014911
f+1 : 0.001104
f-1 : 0.000879
f+2 : 0.002058
f-2 : 0.001485
f+3 : 0.005536
f-3 : 0.001561
g0 : 0.000048 g : 0.001018
g+1 : 0.000110
g-1 : 0.000072
g+2 : 0.000074
g-2 : 0.000055
g+3 : 0.000022
g-3 : 0.000153
g+4 : 0.000269
g-4 : 0.000216
6 N s : 3.436093 s : 3.436093
pz : 1.468730 p : 3.713879
px : 1.105897
py : 1.139252
dz2 : 0.006449 d : 0.087562
dxz : 0.027514
dyz : 0.009966
dx2y2 : 0.022274
dxy : 0.021359
f0 : 0.001140 f : 0.007951
f+1 : 0.001060
f-1 : 0.001094
f+2 : 0.000995
f-2 : 0.000567
f+3 : 0.001293
f-3 : 0.001802
g0 : 0.000027 g : 0.000662
g+1 : 0.000047
g-1 : 0.000039
g+2 : 0.000051
g-2 : 0.000041
g+3 : 0.000081
g-3 : 0.000013
g+4 : 0.000156
g-4 : 0.000207
7 C s : 3.085882 s : 3.085882
pz : 0.931783 p : 2.585533
px : 0.957451
py : 0.696299
dz2 : 0.004063 d : 0.124432
dxz : 0.014902
dyz : 0.039561
dx2y2 : 0.055243
dxy : 0.010663
f0 : 0.001805 f : 0.010825
f+1 : 0.001135
f-1 : 0.000321
f+2 : 0.000612
f-2 : 0.002253
f+3 : 0.001363
f-3 : 0.003335
g0 : 0.000031 g : 0.000880
g+1 : 0.000052
g-1 : 0.000106
g+2 : 0.000053
g-2 : 0.000065
g+3 : 0.000106
g-3 : 0.000033
g+4 : 0.000211
g-4 : 0.000222
8 N s : 3.651755 s : 3.651755
pz : 1.209792 p : 3.683455
px : 1.039661
py : 1.434003
dz2 : 0.008951 d : 0.072458
dxz : 0.015229
dyz : 0.014063
dx2y2 : 0.011480
dxy : 0.022734
f0 : 0.001012 f : 0.008005
f+1 : 0.000960
f-1 : 0.000683
f+2 : 0.000318
f-2 : 0.001274
f+3 : 0.001834
f-3 : 0.001925
g0 : 0.000038 g : 0.000572
g+1 : 0.000040
g-1 : 0.000053
g+2 : 0.000019
g-2 : 0.000068
g+3 : 0.000038
g-3 : 0.000056
g+4 : 0.000127
g-4 : 0.000131
9 C s : 3.236998 s : 3.236998
pz : 1.058101 p : 2.879502
px : 1.042614
py : 0.778788
dz2 : 0.015453 d : 0.096098
dxz : 0.016618
dyz : 0.028056
dx2y2 : 0.021533
dxy : 0.014437
f0 : 0.000858 f : 0.006150
f+1 : 0.000332
f-1 : 0.000847
f+2 : 0.001508
f-2 : 0.000497
f+3 : 0.001336
f-3 : 0.000772
g0 : 0.000042 g : 0.000482
g+1 : 0.000043
g-1 : 0.000070
g+2 : 0.000071
g-2 : 0.000035
g+3 : 0.000014
g-3 : 0.000057
g+4 : 0.000063
g-4 : 0.000087
10 O s : 3.774241 s : 3.774241
pz : 1.476880 p : 4.650752
px : 1.448863
py : 1.725009
dz2 : 0.005409 d : 0.043988
dxz : 0.012581
dyz : 0.002853
dx2y2 : 0.011402
dxy : 0.011744
f0 : 0.000431 f : 0.004403
f+1 : 0.000678
f-1 : 0.000171
f+2 : 0.000427
f-2 : 0.000470
f+3 : 0.000924
f-3 : 0.001302
g0 : 0.000029 g : 0.000377
g+1 : 0.000053
g-1 : 0.000011
g+2 : 0.000031
g-2 : 0.000035
g+3 : 0.000012
g-3 : 0.000049
g+4 : 0.000060
g-4 : 0.000097
11 O s : 3.787938 s : 3.787938
pz : 1.457801 p : 4.646904
px : 1.807782
py : 1.381321
dz2 : 0.005429 d : 0.043836
dxz : 0.000400
dyz : 0.014413
dx2y2 : 0.014835
dxy : 0.008759
f0 : 0.000411 f : 0.004209
f+1 : 0.000050
f-1 : 0.000775
f+2 : 0.000768
f-2 : 0.000033
f+3 : 0.000824
f-3 : 0.001347
g0 : 0.000026 g : 0.000362
g+1 : 0.000000
g-1 : 0.000063
g+2 : 0.000056
g-2 : 0.000009
g+3 : 0.000002
g-3 : 0.000049
g+4 : 0.000097
g-4 : 0.000060
12 H s : 0.830818 s : 0.830818
pz : 0.013116 p : 0.037834
px : 0.015236
py : 0.009483
dz2 : 0.001434 d : 0.004850
dxz : 0.001331
dyz : 0.001088
dx2y2 : 0.000651
dxy : 0.000347
f0 : 0.000009 f : 0.000089
f+1 : 0.000025
f-1 : 0.000035
f+2 : 0.000003
f-2 : 0.000015
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.714077 s : 0.714077
pz : 0.025243 p : 0.060608
px : 0.020373
py : 0.014992
dz2 : 0.000461 d : 0.006498
dxz : 0.001926
dyz : 0.000872
dx2y2 : 0.001829
dxy : 0.001410
f0 : 0.000011 f : 0.000167
f+1 : 0.000040
f-1 : 0.000016
f+2 : 0.000003
f-2 : 0.000014
f+3 : 0.000006
f-3 : 0.000077
14 H s : 0.836782 s : 0.836782
pz : 0.015984 p : 0.041596
px : 0.019255
py : 0.006357
dz2 : 0.000595 d : 0.004412
dxz : 0.001180
dyz : 0.000073
dx2y2 : 0.001352
dxy : 0.001212
f0 : 0.000002 f : 0.000078
f+1 : 0.000028
f-1 : 0.000001
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000046
f-3 : 0.000000
15 H s : 0.823714 s : 0.823714
pz : 0.013431 p : 0.040716
px : 0.016985
py : 0.010301
dz2 : 0.001487 d : 0.005168
dxz : 0.001119
dyz : 0.000736
dx2y2 : 0.000883
dxy : 0.000943
f0 : 0.000005 f : 0.000092
f+1 : 0.000032
f-1 : 0.000004
f+2 : 0.000026
f-2 : 0.000017
f+3 : 0.000004
f-3 : 0.000005
16 H s : 0.842192 s : 0.842192
pz : 0.014769 p : 0.042561
px : 0.016469
py : 0.011323
dz2 : 0.000624 d : 0.005405
dxz : 0.001579
dyz : 0.000272
dx2y2 : 0.001354
dxy : 0.001577
f0 : 0.000008 f : 0.000093
f+1 : 0.000018
f-1 : 0.000003
f+2 : 0.000008
f-2 : 0.000007
f+3 : 0.000007
f-3 : 0.000042
17 H s : 0.683152 s : 0.683152
pz : 0.026011 p : 0.060216
px : 0.014097
py : 0.020108
dz2 : 0.000554 d : 0.005739
dxz : 0.000446
dyz : 0.001944
dx2y2 : 0.001486
dxy : 0.001310
f0 : 0.000013 f : 0.000152
f+1 : 0.000010
f-1 : 0.000045
f+2 : 0.000006
f-2 : 0.000008
f+3 : 0.000074
f-3 : -0.000003
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.441485
1 C : -0.573255
2 N : 0.219254
3 C : -0.516156
4 C : -0.125243
5 C : -0.280697
6 N : 0.443631
7 C : -0.078869
8 N : 0.229639
9 C : 0.225985
10 O : 0.245676
11 O : 0.229200
12 H : -0.044215
13 H : -0.131666
14 H : -0.064126
15 H : -0.048551
16 H : -0.052939
17 H : -0.119155
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.688377 s : 2.688377
pz : 1.212089 p : 3.423299
px : 1.109444
py : 1.101766
dz2 : 0.044900 d : 0.408699
dxz : 0.035956
dyz : 0.059212
dx2y2 : 0.123965
dxy : 0.144666
f0 : 0.002921 f : 0.035738
f+1 : 0.003218
f-1 : 0.003450
f+2 : 0.004177
f-2 : 0.003229
f+3 : 0.011337
f-3 : 0.007407
g0 : 0.000145 g : 0.002403
g+1 : 0.000172
g-1 : 0.000274
g+2 : 0.000266
g-2 : 0.000375
g+3 : 0.000111
g-3 : 0.000221
g+4 : 0.000398
g-4 : 0.000440
1 C s : 2.531275 s : 2.531275
pz : 0.742748 p : 2.603761
px : 0.975484
py : 0.885529
dz2 : 0.102765 d : 1.231388
dxz : 0.218158
dyz : 0.161285
dx2y2 : 0.377002
dxy : 0.372179
f0 : 0.009932 f : 0.192112
f+1 : 0.015171
f-1 : 0.010261
f+2 : 0.025504
f-2 : 0.026600
f+3 : 0.066265
f-3 : 0.038379
g0 : 0.000918 g : 0.014719
g+1 : 0.002291
g-1 : 0.001301
g+2 : 0.001606
g-2 : 0.001651
g+3 : 0.000448
g-3 : 0.001053
g+4 : 0.003090
g-4 : 0.002361
2 N s : 2.700289 s : 2.700289
pz : 1.236506 p : 3.457312
px : 1.127263
py : 1.093543
dz2 : 0.048298 d : 0.570443
dxz : 0.083804
dyz : 0.088909
dx2y2 : 0.160998
dxy : 0.188435
f0 : 0.004680 f : 0.049752
f+1 : 0.003935
f-1 : 0.003194
f+2 : 0.006073
f-2 : 0.006521
f+3 : 0.017913
f-3 : 0.007436
g0 : 0.000142 g : 0.002950
g+1 : 0.000343
g-1 : 0.000330
g+2 : 0.000294
g-2 : 0.000340
g+3 : 0.000097
g-3 : 0.000329
g+4 : 0.000520
g-4 : 0.000555
3 C s : 2.551188 s : 2.551188
pz : 0.728830 p : 2.633745
px : 0.891315
py : 1.013600
dz2 : 0.090784 d : 1.154625
dxz : 0.117105
dyz : 0.230856
dx2y2 : 0.291270
dxy : 0.424610
f0 : 0.009082 f : 0.163323
f+1 : 0.007086
f-1 : 0.015659
f+2 : 0.025054
f-2 : 0.016032
f+3 : 0.059280
f-3 : 0.031131
g0 : 0.000663 g : 0.013275
g+1 : 0.000603
g-1 : 0.002544
g+2 : 0.001320
g-2 : 0.001488
g+3 : 0.000188
g-3 : 0.001067
g+4 : 0.002230
g-4 : 0.003172
4 C s : 2.526525 s : 2.526525
pz : 0.881958 p : 2.747873
px : 0.889625
py : 0.976291
dz2 : 0.074650 d : 0.742416
dxz : 0.132211
dyz : 0.090076
dx2y2 : 0.234311
dxy : 0.211167
f0 : 0.007129 f : 0.102440
f+1 : 0.009466
f-1 : 0.005763
f+2 : 0.020356
f-2 : 0.006353
f+3 : 0.029687
f-3 : 0.023686
g0 : 0.000348 g : 0.005988
g+1 : 0.000816
g-1 : 0.000429
g+2 : 0.000786
g-2 : 0.000442
g+3 : 0.000491
g-3 : 0.000291
g+4 : 0.001091
g-4 : 0.001294
5 C s : 2.516122 s : 2.516122
pz : 0.791130 p : 2.670145
px : 0.913986
py : 0.965030
dz2 : 0.087739 d : 0.951160
dxz : 0.174929
dyz : 0.130340
dx2y2 : 0.269083
dxy : 0.289069
f0 : 0.007646 f : 0.135163
f+1 : 0.011872
f-1 : 0.007170
f+2 : 0.019714
f-2 : 0.017394
f+3 : 0.047166
f-3 : 0.024201
g0 : 0.000484 g : 0.008106
g+1 : 0.001205
g-1 : 0.000721
g+2 : 0.000875
g-2 : 0.000890
g+3 : 0.000230
g-3 : 0.000599
g+4 : 0.001744
g-4 : 0.001359
6 N s : 2.667315 s : 2.667315
pz : 1.153227 p : 3.359358
px : 1.090913
py : 1.115218
dz2 : 0.040355 d : 0.480050
dxz : 0.099652
dyz : 0.044350
dx2y2 : 0.140051
dxy : 0.155641
f0 : 0.002587 f : 0.046691
f+1 : 0.003363
f-1 : 0.003712
f+2 : 0.008439
f-2 : 0.004860
f+3 : 0.007804
f-3 : 0.015928
g0 : 0.000133 g : 0.002956
g+1 : 0.000400
g-1 : 0.000300
g+2 : 0.000398
g-2 : 0.000327
g+3 : 0.000164
g-3 : 0.000134
g+4 : 0.000565
g-4 : 0.000536
7 C s : 2.548248 s : 2.548248
pz : 0.775434 p : 2.640796
px : 0.969414
py : 0.895947
dz2 : 0.065447 d : 0.766776
dxz : 0.049287
dyz : 0.161557
dx2y2 : 0.293476
dxy : 0.197008
f0 : 0.006352 f : 0.115792
f+1 : 0.007529
f-1 : 0.008766
f+2 : 0.006069
f-2 : 0.023750
f+3 : 0.029560
f-3 : 0.033767
g0 : 0.000373 g : 0.007258
g+1 : 0.000431
g-1 : 0.001301
g+2 : 0.000759
g-2 : 0.001006
g+3 : 0.000456
g-3 : 0.000198
g+4 : 0.001270
g-4 : 0.001463
8 N s : 2.873914 s : 2.873914
pz : 1.045017 p : 3.482155
px : 1.097317
py : 1.339821
dz2 : 0.036706 d : 0.364991
dxz : 0.079658
dyz : 0.026956
dx2y2 : 0.102350
dxy : 0.119321
f0 : 0.002730 f : 0.046670
f+1 : 0.003282
f-1 : 0.002790
f+2 : 0.002145
f-2 : 0.009662
f+3 : 0.014045
f-3 : 0.012017
g0 : 0.000155 g : 0.002632
g+1 : 0.000378
g-1 : 0.000140
g+2 : 0.000157
g-2 : 0.000298
g+3 : 0.000199
g-3 : 0.000173
g+4 : 0.000564
g-4 : 0.000567
9 C s : 2.488440 s : 2.488440
pz : 0.967703 p : 2.725667
px : 0.977814
py : 0.780150
dz2 : 0.073703 d : 0.488412
dxz : 0.068418
dyz : 0.127315
dx2y2 : 0.121441
dxy : 0.097534
f0 : 0.007671 f : 0.068967
f+1 : 0.005950
f-1 : 0.010987
f+2 : 0.012729
f-2 : 0.005468
f+3 : 0.011474
f-3 : 0.014689
g0 : 0.000144 g : 0.002529
g+1 : 0.000041
g-1 : 0.000495
g+2 : 0.000271
g-2 : 0.000211
g+3 : 0.000048
g-3 : 0.000384
g+4 : 0.000388
g-4 : 0.000546
10 O s : 3.236708 s : 3.236708
pz : 1.342841 p : 4.348842
px : 1.476065
py : 1.529936
dz2 : 0.016629 d : 0.147919
dxz : 0.032315
dyz : 0.007840
dx2y2 : 0.045361
dxy : 0.045773
f0 : 0.001707 f : 0.018977
f+1 : 0.002474
f-1 : 0.000714
f+2 : 0.001767
f-2 : 0.001916
f+3 : 0.005617
f-3 : 0.004782
g0 : 0.000113 g : 0.001877
g+1 : 0.000218
g-1 : 0.000048
g+2 : 0.000137
g-2 : 0.000148
g+3 : 0.000083
g-3 : 0.000220
g+4 : 0.000500
g-4 : 0.000410
11 O s : 3.249424 s : 3.249424
pz : 1.323567 p : 4.354085
px : 1.559848
py : 1.470669
dz2 : 0.015928 d : 0.146891
dxz : 0.000741
dyz : 0.035335
dx2y2 : 0.045405
dxy : 0.049481
f0 : 0.001632 f : 0.018581
f+1 : 0.000378
f-1 : 0.002695
f+2 : 0.002862
f-2 : 0.000163
f+3 : 0.006206
f-3 : 0.004645
g0 : 0.000096 g : 0.001818
g+1 : 0.000004
g-1 : 0.000251
g+2 : 0.000210
g-2 : 0.000076
g+3 : 0.000024
g-3 : 0.000205
g+4 : 0.000398
g-4 : 0.000555
12 H s : 0.756363 s : 0.756363
pz : 0.103301 p : 0.224496
px : 0.068639
py : 0.052555
dz2 : 0.019662 d : 0.061753
dxz : 0.017680
dyz : 0.013841
dx2y2 : 0.006292
dxy : 0.004278
f0 : 0.000421 f : 0.001602
f+1 : 0.000310
f-1 : 0.000306
f+2 : 0.000283
f-2 : 0.000210
f+3 : 0.000041
f-3 : 0.000030
13 H s : 0.673601 s : 0.673601
pz : 0.102332 p : 0.332048
px : 0.137355
py : 0.092361
dz2 : 0.010126 d : 0.120842
dxz : 0.031487
dyz : 0.013358
dx2y2 : 0.034260
dxy : 0.031611
f0 : 0.000734 f : 0.005174
f+1 : 0.000494
f-1 : 0.000247
f+2 : 0.000232
f-2 : 0.001063
f+3 : 0.001337
f-3 : 0.001067
14 H s : 0.786766 s : 0.786766
pz : 0.064590 p : 0.215987
px : 0.112372
py : 0.039026
dz2 : 0.005841 d : 0.059708
dxz : 0.019341
dyz : 0.000705
dx2y2 : 0.016984
dxy : 0.016837
f0 : 0.000196 f : 0.001665
f+1 : 0.000232
f-1 : 0.000028
f+2 : 0.000343
f-2 : 0.000048
f+3 : 0.000397
f-3 : 0.000421
15 H s : 0.749559 s : 0.749559
pz : 0.091880 p : 0.234190
px : 0.091737
py : 0.050574
dz2 : 0.019513 d : 0.063161
dxz : 0.014454
dyz : 0.009343
dx2y2 : 0.010602
dxy : 0.009248
f0 : 0.000319 f : 0.001641
f+1 : 0.000395
f-1 : 0.000089
f+2 : 0.000294
f-2 : 0.000298
f+3 : 0.000159
f-3 : 0.000087
16 H s : 0.748747 s : 0.748747
pz : 0.068662 p : 0.239194
px : 0.114576
py : 0.055956
dz2 : 0.006983 d : 0.063350
dxz : 0.019674
dyz : 0.003315
dx2y2 : 0.017218
dxy : 0.016160
f0 : 0.000175 f : 0.001648
f+1 : 0.000265
f-1 : 0.000060
f+2 : 0.000237
f-2 : 0.000179
f+3 : 0.000418
f-3 : 0.000312
17 H s : 0.676680 s : 0.676680
pz : 0.103929 p : 0.323166
px : 0.078296
py : 0.140941
dz2 : 0.010167 d : 0.114237
dxz : 0.007801
dyz : 0.034801
dx2y2 : 0.031027
dxy : 0.030440
f0 : 0.000683 f : 0.005072
f+1 : 0.000198
f-1 : 0.000582
f+2 : 0.000526
f-2 : 0.000730
f+3 : 0.001036
f-3 : 0.001318
*****************************
* 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 7.3689 7.0000 -0.3689 3.1084 3.1084 -0.0000
1 C 5.3867 6.0000 0.6133 4.0038 4.0038 -0.0000
2 N 7.2935 7.0000 -0.2935 3.2853 3.2853 -0.0000
3 C 5.5269 6.0000 0.4731 4.0325 4.0325 0.0000
4 C 6.0568 6.0000 -0.0568 3.5651 3.5651 0.0000
5 C 5.6741 6.0000 0.3259 3.8206 3.8206 0.0000
6 N 7.2461 7.0000 -0.2461 3.2668 3.2668 0.0000
7 C 5.8076 6.0000 0.1924 3.9833 3.9833 0.0000
8 N 7.4162 7.0000 -0.4162 2.9815 2.9815 0.0000
9 C 6.2192 6.0000 -0.2192 3.9646 3.9646 0.0000
10 O 8.4738 8.0000 -0.4738 2.0767 2.0767 -0.0000
11 O 8.4832 8.0000 -0.4832 2.0614 2.0614 0.0000
12 H 0.8736 1.0000 0.1264 0.9950 0.9950 -0.0000
13 H 0.7813 1.0000 0.2187 1.0344 1.0344 -0.0000
14 H 0.8829 1.0000 0.1171 1.0201 1.0201 -0.0000
15 H 0.8697 1.0000 0.1303 1.0057 1.0057 0.0000
16 H 0.8903 1.0000 0.1097 1.0152 1.0152 -0.0000
17 H 0.7493 1.0000 0.2507 0.9890 0.9890 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0413 B( 0-N , 3-C ) : 1.0283 B( 0-N , 13-H ) : 0.9566
B( 1-C , 2-N ) : 1.0680 B( 1-C , 10-O ) : 1.8848 B( 2-N , 5-C ) : 1.0527
B( 2-N , 9-C ) : 1.0299 B( 3-C , 4-C ) : 1.1186 B( 3-C , 11-O ) : 1.8613
B( 4-C , 5-C ) : 1.3500 B( 4-C , 6-N ) : 1.0293 B( 5-C , 8-N ) : 1.3518
B( 6-N , 7-C ) : 1.2714 B( 6-N , 17-H ) : 0.9242 B( 7-C , 8-N ) : 1.5073
B( 7-C , 14-H ) : 0.9920 B( 9-C , 12-H ) : 0.9563 B( 9-C , 15-H ) : 0.9615
B( 9-C , 16-H ) : 0.9738
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 14 min 18 sec
Total time .... 858.376 sec
Sum of individual times .... 820.836 sec ( 95.6%)
SCF preparation .... 0.442 sec ( 0.1%)
Fock matrix formation .... 806.707 sec ( 94.0%)
Startup .... 0.585 sec ( 0.1% of F)
Split-RI-J .... 539.739 sec ( 66.9% of F)
XC integration .... 301.748 sec ( 37.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 21.536 sec ( 7.1% of XC)
Density eval. .... 116.492 sec ( 38.6% of XC)
XC-Functional eval. .... 2.178 sec ( 0.7% of XC)
XC-Potential eval. .... 160.140 sec ( 53.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.806 sec ( 0.1%)
Total Energy calculation .... 0.145 sec ( 0.0%)
Population analysis .... 0.566 sec ( 0.1%)
Orbital Transformation .... 1.524 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 5.668 sec ( 0.7%)
SOSCF solution .... 4.979 sec ( 0.6%)
Finished LeanSCF after 858.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 402.9 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 1062
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 ... YES
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 ... NO ( 0 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... NO ( 0 nuclei)
Geometric perturbations ... NO ( 18 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
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 ( 0.2 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.6 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (343.4 sec)
DFT XC-terms ... done (421.6 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 43 NV=1019
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.5 sec)
Recalculating density on grid ... done ( 9.8 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done ( 94.2 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (871.4 sec)
Property integrals calculated in 871.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 515.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -602.125221827157
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 1062
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... YES
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 ... NO ( 0 perturbations)
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 3
Total number of triplet perturbations ... 0
Total number of SOC perturbations ... 0
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1062
Dimension of the CPSCF-problem ... 43817
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 1.3920e-01 ( 23.1 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.0419e-03 ( 21.0 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.9517e-05 ( 18.9 sec 3/ 3 done)
CP-SCF equations solved in 63.0 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 276.9 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 1062
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 ... YES ( 18 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 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 : -602.1252218271572474 Eh
Basis : AO
X Y Z
Electronic contribution: 0.255165273 5.445247095 0.244932841
Nuclear contribution : -1.844930443 -5.685510231 -0.058291073
-----------------------------------------
Total Dipole Moment : -1.589765170 -0.240263136 0.186641767
-----------------------------------------
Magnitude (a.u.) : 1.618615093
Magnitude (Debye) : 4.114192606
--------------------
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.] : 1.358019 -0.880724 -0.004863
x,y,z [Debye]: 3.451811 -2.238623 -0.012362
Dipole moment calculation done in 0.2 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 35.2 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
330.613 -3.457 -3.378
-4.757 334.306 2.910
-4.715 2.583 303.201
Paramagnetic contribution to the shielding tensor (ppm):
-275.938 -39.409 7.481
-49.868 -269.855 1.203
7.197 0.279 -197.383
Total shielding tensor (ppm):
54.675 -42.866 4.103
-54.626 64.450 4.113
2.483 2.863 105.818
Diagonalized sT*s matrix:
sDSO 328.383 302.473 337.264 iso= 322.707
sPSO -317.806 -196.472 -228.900 iso= -247.726
--------------- --------------- ---------------
Total 10.578 106.002 108.364 iso= 74.981
Orientation:
X 0.7068669 0.1346019 -0.6944218
Y 0.7061232 -0.0765627 0.7039376
Z -0.0415845 0.9879375 0.1491651
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
263.746 -3.271 -4.844
-1.699 256.259 3.033
-8.117 2.943 218.094
Paramagnetic contribution to the shielding tensor (ppm):
-212.306 -40.436 3.836
-33.616 -295.239 -4.377
7.395 -2.432 -151.742
Total shielding tensor (ppm):
51.440 -43.707 -1.008
-35.315 -38.979 -1.345
-0.722 0.511 66.352
Diagonalized sT*s matrix:
sDSO 256.685 222.687 258.728 iso= 246.033
sPSO -300.168 -158.022 -201.097 iso= -219.762
--------------- --------------- ---------------
Total -43.483 64.665 57.631 iso= 26.271
Orientation:
X 0.6066251 -0.4036268 -0.6849025
Y 0.7937946 0.2603409 0.5496478
Z -0.0435445 -0.8771020 0.4783261
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
335.914 -0.827 -5.473
-3.310 331.181 2.858
-4.794 -2.510 293.302
Paramagnetic contribution to the shielding tensor (ppm):
-221.885 39.329 12.401
32.284 -277.715 -12.526
12.995 -10.364 -136.069
Total shielding tensor (ppm):
114.029 38.502 6.928
28.974 53.466 -9.668
8.202 -12.874 157.232
Diagonalized sT*s matrix:
sDSO 333.695 333.780 292.921 iso= 320.132
sPSO -296.685 -204.954 -134.030 iso= -211.890
--------------- --------------- ---------------
Total 37.010 128.826 158.891 iso= 108.242
Orientation:
X -0.4329933 0.8935922 0.1183627
Y 0.8934167 0.4428783 -0.0752697
Z 0.1196807 -0.0731560 0.9901135
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
255.120 -0.599 -4.211
-0.868 264.127 2.842
-4.561 2.030 224.071
Paramagnetic contribution to the shielding tensor (ppm):
-316.396 10.669 23.944
13.717 -207.803 -6.163
25.107 -2.976 -144.922
Total shielding tensor (ppm):
-61.276 10.071 19.733
12.849 56.323 -3.321
20.546 -0.946 79.149
Diagonalized sT*s matrix:
sDSO 264.313 255.588 223.417 iso= 247.773
sPSO -211.222 -316.432 -141.468 iso= -223.040
--------------- --------------- ---------------
Total 53.092 -60.844 81.949 iso= 24.732
Orientation:
X -0.0904420 -0.9838142 0.1546925
Y 0.9954950 -0.0937464 -0.0141860
Z 0.0284583 0.1527126 0.9878608
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.251 2.338 -3.015
4.360 259.475 -0.086
-2.992 -0.122 244.966
Paramagnetic contribution to the shielding tensor (ppm):
-241.274 1.621 16.329
-1.176 -214.279 -5.420
16.274 -5.933 -117.557
Total shielding tensor (ppm):
27.977 3.960 13.314
3.184 45.196 -5.506
13.282 -6.055 127.409
Diagonalized sT*s matrix:
sDSO 267.815 261.257 244.620 iso= 257.897
sPSO -242.524 -215.452 -115.134 iso= -191.037
--------------- --------------- ---------------
Total 25.291 45.805 129.486 iso= 66.861
Orientation:
X -0.9683524 0.2145250 0.1275645
Y 0.2078383 0.9760830 -0.0637600
Z 0.1381916 0.0352293 0.9897787
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.677 -0.709 -4.979
-4.161 256.390 2.211
-2.183 0.585 234.982
Paramagnetic contribution to the shielding tensor (ppm):
-294.218 25.054 23.295
-3.075 -249.154 -6.910
20.895 -6.560 -138.838
Total shielding tensor (ppm):
-28.541 24.346 18.317
-7.236 7.236 -4.700
18.712 -5.975 96.144
Diagonalized sT*s matrix:
sDSO 257.725 264.746 234.578 iso= 252.350
sPSO -256.835 -289.779 -135.597 iso= -227.403
--------------- --------------- ---------------
Total 0.890 -25.032 98.981 iso= 24.946
Orientation:
X 0.6266812 -0.7639516 0.1537813
Y 0.7759052 0.6300347 -0.0320529
Z -0.0724007 0.1394067 0.9875849
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
333.534 1.465 -1.197
3.075 330.554 -0.183
-1.333 0.547 323.870
Paramagnetic contribution to the shielding tensor (ppm):
-279.451 56.443 19.613
59.210 -286.432 -15.538
18.962 -16.455 -157.368
Total shielding tensor (ppm):
54.083 57.907 18.416
62.285 44.122 -15.721
17.629 -15.908 166.502
Diagonalized sT*s matrix:
sDSO 329.763 334.516 323.679 iso= 329.319
sPSO -344.045 -225.278 -153.929 iso= -241.084
--------------- --------------- ---------------
Total -14.281 109.238 169.750 iso= 88.236
Orientation:
X -0.6569895 0.7447605 0.1170330
Y 0.7427538 0.6660246 -0.0687615
Z 0.1291577 -0.0417511 0.9907447
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.775 1.231 -1.859
0.939 268.078 1.188
-0.770 1.591 246.708
Paramagnetic contribution to the shielding tensor (ppm):
-269.622 -38.574 14.438
-13.736 -238.646 -4.434
14.853 -1.510 -141.469
Total shielding tensor (ppm):
-9.847 -37.342 12.579
-12.798 29.432 -3.246
14.083 0.081 105.238
Diagonalized sT*s matrix:
sDSO 259.846 268.233 246.482 iso= 258.187
sPSO -269.567 -240.720 -139.450 iso= -216.579
--------------- --------------- ---------------
Total -9.721 27.512 107.032 iso= 41.608
Orientation:
X -0.9912347 0.0394708 0.1260787
Y 0.0320873 0.9976785 -0.0600664
Z 0.1281569 0.0554944 0.9902001
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
346.464 -3.340 -2.499
-15.346 323.626 1.507
-3.934 -0.917 336.512
Paramagnetic contribution to the shielding tensor (ppm):
-529.673 6.224 54.477
34.354 -379.742 -20.903
65.065 -17.685 -124.583
Total shielding tensor (ppm):
-183.209 2.883 51.978
19.007 -56.116 -19.395
61.132 -18.602 211.928
Diagonalized sT*s matrix:
sDSO 322.420 348.347 335.834 iso= 335.534
sPSO -378.430 -532.396 -123.173 iso= -344.666
--------------- --------------- ---------------
Total -56.010 -184.049 212.662 iso= -9.132
Orientation:
X 0.0739409 -0.9586179 0.2749262
Y 0.9957451 0.0557648 -0.0733621
Z 0.0549950 0.2791809 0.9586624
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
241.712 2.453 0.319
-2.981 260.550 1.465
-1.790 3.310 230.983
Paramagnetic contribution to the shielding tensor (ppm):
-116.098 -5.551 1.915
-0.523 -85.867 1.020
4.921 -1.192 -86.098
Total shielding tensor (ppm):
125.614 -3.098 2.233
-3.504 174.683 2.486
3.131 2.118 144.885
Diagonalized sT*s matrix:
sDSO 241.713 230.830 260.703 iso= 244.415
sPSO -116.724 -85.690 -85.650 iso= -96.021
--------------- --------------- ---------------
Total 124.989 145.140 175.053 iso= 148.394
Orientation:
X 0.9870277 0.1475721 -0.0632359
Y 0.0729078 -0.0610738 0.9954669
Z -0.1430411 0.9871639 0.0710407
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
419.603 -10.733 -4.301
-10.222 400.144 2.791
-6.777 4.955 378.606
Paramagnetic contribution to the shielding tensor (ppm):
-580.458 27.998 64.298
73.121 -516.403 -33.211
38.294 -23.052 -91.593
Total shielding tensor (ppm):
-160.855 17.265 59.997
62.899 -116.259 -30.420
31.517 -18.097 287.013
Diagonalized sT*s matrix:
sDSO 395.667 423.526 379.161 iso= 399.451
sPSO -488.792 -602.677 -96.984 iso= -396.151
--------------- --------------- ---------------
Total -93.126 -179.152 282.177 iso= 3.300
Orientation:
X -0.4393555 0.8972159 -0.0443880
Y -0.8980596 -0.4398691 -0.0020298
Z -0.0213460 0.0389712 0.9990123
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
395.417 -1.900 -1.923
2.435 422.091 2.723
-1.815 2.915 383.129
Paramagnetic contribution to the shielding tensor (ppm):
-531.778 55.190 66.340
15.450 -725.238 -44.003
65.260 -42.281 -73.528
Total shielding tensor (ppm):
-136.361 53.290 64.418
17.886 -303.147 -41.279
63.445 -39.366 309.601
Diagonalized sT*s matrix:
sDSO 396.668 413.527 390.442 iso= 400.212
sPSO -532.458 -608.759 -189.327 iso= -443.515
--------------- --------------- ---------------
Total -135.790 -195.232 201.115 iso= -43.302
Orientation:
X -0.9722992 0.2292686 -0.0454991
Y -0.1960994 -0.9060506 -0.3749898
Z 0.1271979 0.3556800 -0.9259117
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
21.725 -5.032 3.565
-3.892 30.787 -7.460
5.233 -10.248 27.543
Paramagnetic contribution to the shielding tensor (ppm):
3.501 3.525 -1.953
2.018 -0.234 3.376
-2.863 5.472 1.679
Total shielding tensor (ppm):
25.226 -1.507 1.613
-1.874 30.553 -4.084
2.369 -4.776 29.222
Diagonalized sT*s matrix:
sDSO 19.435 20.430 40.190 iso= 26.685
sPSO 4.962 5.129 -5.145 iso= 1.649
--------------- --------------- ---------------
Total 24.397 25.559 35.045 iso= 28.334
Orientation:
X 0.9003953 0.3481655 0.2609005
Y -0.0529221 0.6828642 -0.7286260
Z -0.4318421 0.6422440 0.6332733
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.005 6.148 -1.208
7.243 32.392 -0.176
-1.737 -0.226 24.694
Paramagnetic contribution to the shielding tensor (ppm):
-13.676 -5.010 0.500
-6.956 -7.113 0.438
0.971 0.316 -4.180
Total shielding tensor (ppm):
26.330 1.138 -0.709
0.288 25.278 0.262
-0.766 0.090 20.514
Diagonalized sT*s matrix:
sDSO 24.523 28.661 43.908 iso= 32.364
sPSO -4.116 -3.691 -17.163 iso= -8.323
--------------- --------------- ---------------
Total 20.407 24.970 26.745 iso= 24.041
Orientation:
X 0.1297927 -0.4241377 -0.8962483
Y -0.0553561 0.8993849 -0.4336386
Z 0.9899947 0.1058960 0.0932550
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
42.716 3.034 -3.842
2.254 25.677 0.341
-3.421 0.306 15.148
Paramagnetic contribution to the shielding tensor (ppm):
-16.565 -1.360 3.142
-2.274 -0.476 -0.012
2.648 -0.215 4.824
Total shielding tensor (ppm):
26.151 1.674 -0.700
-0.020 25.201 0.330
-0.773 0.090 19.971
Diagonalized sT*s matrix:
sDSO 14.639 27.780 41.121 iso= 27.847
sPSO 5.228 -2.997 -14.449 iso= -4.073
--------------- --------------- ---------------
Total 19.867 24.784 26.672 iso= 23.774
Orientation:
X 0.1240939 -0.4846006 -0.8658885
Y -0.0584763 0.8675454 -0.4939084
Z 0.9905459 0.1119249 0.0793194
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.817 -5.648 -6.468
-3.606 28.999 5.140
-7.358 6.550 26.022
Paramagnetic contribution to the shielding tensor (ppm):
-0.112 5.126 3.818
1.731 -0.112 -2.180
3.409 -3.287 0.816
Total shielding tensor (ppm):
26.705 -0.521 -2.650
-1.875 28.888 2.959
-3.948 3.263 26.838
Diagonalized sT*s matrix:
sDSO 19.384 23.720 38.735 iso= 27.280
sPSO 3.698 2.956 -6.062 iso= 0.197
--------------- --------------- ---------------
Total 23.082 26.676 32.673 iso= 27.477
Orientation:
X -0.5865334 0.6531137 -0.4789791
Y 0.2737410 0.7164422 0.6416981
Z -0.7622627 -0.2452611 0.5990013
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.032 7.806 1.982
3.651 33.480 2.761
1.113 3.619 21.193
Paramagnetic contribution to the shielding tensor (ppm):
-2.634 -6.515 -1.339
-1.080 -3.800 -1.208
0.135 -1.290 0.875
Total shielding tensor (ppm):
29.398 1.291 0.642
2.571 29.680 1.553
1.248 2.329 22.068
Diagonalized sT*s matrix:
sDSO 20.429 27.101 39.173 iso= 28.901
sPSO 1.142 0.561 -7.262 iso= -1.853
--------------- --------------- ---------------
Total 21.572 27.662 31.911 iso= 27.048
Orientation:
X -0.0603614 -0.7554968 -0.6523658
Y -0.2103268 0.6485107 -0.7315713
Z 0.9757659 0.0930513 -0.1980463
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.272 -7.613 -1.636
-7.120 39.813 2.134
-1.434 2.075 23.169
Paramagnetic contribution to the shielding tensor (ppm):
-7.304 6.376 0.777
5.955 -12.951 -1.355
0.538 -1.314 -6.166
Total shielding tensor (ppm):
22.968 -1.237 -0.859
-1.165 26.862 0.779
-0.896 0.762 17.003
Diagonalized sT*s matrix:
sDSO 22.819 27.089 43.347 iso= 31.085
sPSO -5.978 -4.393 -16.050 iso= -8.807
--------------- --------------- ---------------
Total 16.841 22.695 27.297 iso= 22.278
Orientation:
X 0.1293100 -0.9502245 0.2834648
Y -0.0608233 -0.2929273 -0.9541982
Z 0.9897371 0.1061461 -0.0956743
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 74.981 50.074
1 C 26.271 47.040
2 N 108.242 75.973
3 C 24.732 85.826
4 C 66.861 93.938
5 C 24.946 111.052
6 N 88.236 122.272
7 C 41.608 98.137
8 N -9.132 332.691
9 C 148.394 39.989
10 O 3.300 418.315
11 O -43.302 366.626
12 H 28.334 10.067
13 H 24.041 4.056
14 H 23.774 4.347
15 H 27.477 7.794
16 H 27.048 7.294
17 H 22.278 7.529
NMR shielding tensor and spin rotation calculation done in 35.3 sec
Maximum memory used throughout the entire PROP-calculation: 238.6 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_nmr.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. 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
3. 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
4. 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 ... 1859.778 sec (= 30.996 min)
Startup calculation ... 15.003 sec (= 0.250 min) 0.8 %
SCF iterations ... 869.353 sec (= 14.489 min) 46.7 %
Property integrals ... 872.537 sec (= 14.542 min) 46.9 %
SCF Response ... 66.420 sec (= 1.107 min) 3.6 %
Property calculations ... 36.464 sec (= 0.608 min) 2.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 31 minutes 0 seconds 132 msec
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