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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 10:30:32 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 9276
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-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 1.492144 0.633965 -0.172402
C 1.694399 -0.749938 -0.325851
N 0.519691 -1.501989 -0.260023
C 0.299834 1.372532 0.029334
C -0.826532 0.469549 0.090559
C -0.708697 -0.914800 -0.058410
N -2.183261 0.695608 0.261678
C -2.775851 -0.534745 0.209720
N -1.913774 -1.536828 0.014788
H 2.350254 1.189629 -0.230906
O 2.797852 -1.242797 -0.501434
O 0.299506 2.598192 0.123719
C -2.810243 1.984654 0.502482
H -3.900317 1.891443 0.342635
H -3.862411 -0.651601 0.319703
H -2.388567 2.738450 -0.187437
H -2.618388 2.327565 1.539096
H 0.608340 -2.513636 -0.368265
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.819744 1.198020 -0.325793
1 C 6.0000 0 12.011 3.201950 -1.417177 -0.615769
2 N 7.0000 0 14.007 0.982074 -2.838348 -0.491372
3 C 6.0000 0 12.011 0.566604 2.593710 0.055433
4 C 6.0000 0 12.011 -1.561919 0.887319 0.171132
5 C 6.0000 0 12.011 -1.339243 -1.728721 -0.110379
6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500
7 C 6.0000 0 12.011 -5.245598 -1.010522 0.396313
8 N 7.0000 0 14.007 -3.616509 -2.904184 0.027945
9 H 1.0000 0 1.008 4.441336 2.248073 -0.436349
10 O 8.0000 0 15.999 5.287174 -2.348546 -0.947573
11 O 8.0000 0 15.999 0.565984 4.909871 0.233795
12 C 6.0000 0 12.011 -5.310590 3.750453 0.949553
13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486
14 H 1.0000 0 1.008 -7.298899 -1.231347 0.604151
15 H 1.0000 0 1.008 -4.513737 5.174921 -0.354205
16 H 1.0000 0 1.008 -4.948036 4.398460 2.908470
17 H 1.0000 0 1.008 1.149596 -4.750084 -0.695920
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406997226022 0.00000000 0.00000000
N 2 1 0 1.396371339383 113.80740045 0.00000000
C 1 2 3 1.416962160146 130.47854197 359.67857311
C 4 1 2 1.444931543316 109.64775229 0.92833657
C 3 2 1 1.376363252210 121.86698983 359.81636330
N 5 4 1 1.386036782731 131.78615997 180.48234232
C 7 5 4 1.366612983428 105.83816693 178.78267663
N 8 7 5 1.336168244437 113.63899287 359.79766998
H 1 2 3 1.023981430990 114.01956037 180.66701232
O 2 1 3 1.221207560974 122.85589793 179.93768785
O 4 1 2 1.229288847834 122.06289684 181.18420277
C 7 5 4 1.453524194796 125.96755114 356.43000634
H 13 7 5 1.105667526613 109.05982732 165.81559894
H 8 7 5 1.098346128789 121.39559202 179.91912110
H 13 7 5 1.105444383564 109.68173976 45.19404576
H 13 7 5 1.108586884255 110.76785595 286.25012171
H 3 2 1 1.021275980514 117.09568461 179.81639307
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.658839428369 0.00000000 0.00000000
N 2 1 0 2.638759412690 113.80740045 0.00000000
C 1 2 3 2.677670424805 130.47854197 359.67857311
C 4 1 2 2.730524899132 109.64775229 0.92833657
C 3 2 1 2.600949607470 121.86698983 359.81636330
N 5 4 1 2.619229930903 131.78615997 180.48234232
C 7 5 4 2.582524269739 105.83816693 178.78267663
N 8 7 5 2.524992050828 113.63899287 359.79766998
H 1 2 3 1.935044470792 114.01956037 180.66701232
O 2 1 3 2.307747842914 122.85589793 179.93768785
O 4 1 2 2.323019261890 122.06289684 181.18420277
C 7 5 4 2.746762657192 125.96755114 356.43000634
H 13 7 5 2.089408820468 109.05982732 165.81559894
H 8 7 5 2.075573383663 121.39559202 179.91912110
H 13 7 5 2.088987141217 109.68173976 45.19404576
H 13 7 5 2.094925606899 110.76785595 286.25012171
H 3 2 1 1.929931910323 117.09568461 179.81639307
---------------------
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 H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
----------------------------------
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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
------------------------------------------------------------------------------
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 ... 35841
Total number of primitive shell pairs ... 118941
Primitive shell pairs kept ... 65746
la=0 lb=0: 2981 shell pairs
la=1 lb=0: 7896 shell pairs
la=1 lb=1: 5241 shell pairs
la=2 lb=0: 4044 shell pairs
la=2 lb=1: 5346 shell pairs
la=2 lb=2: 1404 shell pairs
la=3 lb=0: 1974 shell pairs
la=3 lb=1: 2566 shell pairs
la=3 lb=2: 1337 shell pairs
la=3 lb=3: 336 shell pairs
la=4 lb=0: 801 shell pairs
la=4 lb=1: 1042 shell pairs
la=4 lb=2: 546 shell pairs
la=4 lb=3: 265 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 = 53.87
MB left = 4042.13
MB needed = 17.23
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.1 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.5 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573555443 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.002e-05
Time for diagonalization ... 0.326 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.157 sec
Total time needed ... 0.487 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 ... 95862
Total number of batches ... 1508
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 11.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 366.3 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 .... 694.4905735554 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 ( 0.6 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.2 sec)
promolecular density results
# of electrons = 85.998005013
EX = -74.969155995
EC = -2.926520597
EX+EC = -77.895676591
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.7 sec)
Back transforming the eigenvectors ... done ( 0.8 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 11.5 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 12.9 sec
Maximum memory used throughout the entire GUESS-calculation: 220.1 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 -601.7977993942091643 0.00e+00 4.49e-04 4.92e-02 3.01e-01 0.700 60.9
2 -601.9650268520789496 -1.67e-01 2.96e-04 3.84e-02 8.49e-02 0.700 58.4
***Turning on AO-DIIS***
3 -602.0106654459267475 -4.56e-02 1.88e-04 2.07e-02 3.62e-02 0.700 54.1
4 -602.0452727232321877 -3.46e-02 4.32e-04 5.05e-02 2.09e-02 0.000 52.8
5 -602.1255242263947594 -8.03e-02 6.46e-05 5.60e-03 9.03e-03 0.000 52.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -602.1263054684201279 -7.81e-04 3.35e-05 2.75e-03 3.17e-03 50.1
*** Restarting incremental Fock matrix formation ***
7 -602.1263734225886992 -6.80e-05 3.20e-05 2.37e-03 4.32e-04 58.5
8 -602.1263253413586654 4.81e-05 9.44e-06 8.84e-04 2.02e-03 46.7
9 -602.1263888410782101 -6.35e-05 6.97e-06 5.28e-04 2.45e-04 45.8
10 -602.1263818370281342 7.00e-06 3.00e-06 2.92e-04 6.00e-04 45.5
11 -602.1263904921291896 -8.66e-06 1.81e-06 1.42e-04 5.07e-05 44.0
12 -602.1263903153343335 1.77e-07 8.08e-07 6.70e-05 1.07e-04 43.2
13 -602.1263905702420516 -2.55e-07 6.68e-07 3.57e-05 1.93e-05 42.3
14 -602.1263902807673958 2.89e-07 3.31e-07 2.67e-05 4.11e-05 40.9
15 -602.1263905674417174 -2.87e-07 2.80e-07 3.71e-05 3.67e-06 39.8
16 -602.1263908212152955 -2.54e-07 1.91e-07 1.57e-05 8.60e-06 38.1
17 -602.1263905096940334 3.12e-07 3.70e-07 4.33e-05 2.83e-06 37.8
18 -602.1263901615831173 3.48e-07 1.81e-07 1.59e-05 4.20e-06 37.7
19 -602.1263905510817267 -3.89e-07 3.26e-07 3.33e-05 5.92e-07 36.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -602.12639060439903 Eh -16384.69207 eV
Components:
Nuclear Repulsion : 694.49057355544267 Eh 18898.04926 eV
Electronic Energy : -1296.61696415984170 Eh -35282.74133 eV
One Electron Energy: -2196.02925600183471 Eh -59756.99404 eV
Two Electron Energy: 899.41229184199312 Eh 24474.25271 eV
Virial components:
Potential Energy : -1201.69542083923807 Eh -32699.79483 eV
Kinetic Energy : 599.56903023483915 Eh 16315.10276 eV
Virial Ratio : 2.00426533099710
DFT components:
N(Alpha) : 43.000076309237 electrons
N(Beta) : 43.000076309237 electrons
N(Total) : 86.000152618474 electrons
E(X) : -76.889441879949 Eh
E(C) : -2.939950337162 Eh
E(XC) : -79.829392217110 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.8950e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3344e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2572e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1678e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.9232e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0677e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.869651 -513.4693
1 2.0000 -18.866105 -513.3728
2 2.0000 -14.193573 -386.2267
3 2.0000 -14.170053 -385.5868
4 2.0000 -14.160529 -385.3276
5 2.0000 -14.117233 -384.1494
6 2.0000 -10.136410 -275.8257
7 2.0000 -10.114045 -275.2172
8 2.0000 -10.079443 -274.2756
9 2.0000 -10.077692 -274.2279
10 2.0000 -10.059478 -273.7323
11 2.0000 -10.041926 -273.2547
12 2.0000 -1.007671 -27.4201
13 2.0000 -0.985011 -26.8035
14 2.0000 -0.975469 -26.5439
15 2.0000 -0.912025 -24.8175
16 2.0000 -0.870095 -23.6765
17 2.0000 -0.847403 -23.0590
18 2.0000 -0.735168 -20.0049
19 2.0000 -0.689856 -18.7719
20 2.0000 -0.629410 -17.1271
21 2.0000 -0.619429 -16.8555
22 2.0000 -0.594478 -16.1766
23 2.0000 -0.535134 -14.5617
24 2.0000 -0.524863 -14.2823
25 2.0000 -0.490722 -13.3532
26 2.0000 -0.463794 -12.6205
27 2.0000 -0.455351 -12.3907
28 2.0000 -0.433358 -11.7923
29 2.0000 -0.430045 -11.7021
30 2.0000 -0.419947 -11.4274
31 2.0000 -0.396198 -10.7811
32 2.0000 -0.393956 -10.7201
33 2.0000 -0.385388 -10.4869
34 2.0000 -0.383072 -10.4239
35 2.0000 -0.373645 -10.1674
36 2.0000 -0.310709 -8.4548
37 2.0000 -0.277249 -7.5443
38 2.0000 -0.265839 -7.2338
39 2.0000 -0.260209 -7.0807
40 2.0000 -0.259453 -7.0601
41 2.0000 -0.233550 -6.3552
42 2.0000 -0.210868 -5.7380
43 0.0000 -0.075846 -2.0639
44 0.0000 -0.025858 -0.7036
45 0.0000 -0.018774 -0.5109
46 0.0000 -0.016985 -0.4622
47 0.0000 -0.003922 -0.1067
48 0.0000 0.010882 0.2961
49 0.0000 0.016926 0.4606
50 0.0000 0.021293 0.5794
51 0.0000 0.030770 0.8373
52 0.0000 0.045371 1.2346
53 0.0000 0.053083 1.4445
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.363389
1 C : 0.580524
2 N : -0.363585
3 C : 0.501186
4 C : -0.060336
5 C : 0.333916
6 N : -0.144541
7 C : 0.135496
8 N : -0.412517
9 H : 0.217212
10 O : -0.467025
11 O : -0.475301
12 C : -0.213826
13 H : 0.101662
14 H : 0.122218
15 H : 0.139118
16 H : 0.140794
17 H : 0.228394
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.500448 s : 3.500448
pz : 1.552584 p : 3.776234
px : 1.147575
py : 1.076075
dz2 : 0.007652 d : 0.080074
dxz : 0.009673
dyz : 0.013703
dx2y2 : 0.014248
dxy : 0.034798
f0 : 0.001053 f : 0.006101
f+1 : 0.000885
f-1 : 0.000951
f+2 : 0.000574
f-2 : 0.000464
f+3 : 0.001130
f-3 : 0.001044
g0 : 0.000021 g : 0.000533
g+1 : 0.000018
g-1 : 0.000031
g+2 : 0.000038
g-2 : 0.000040
g+3 : 0.000010
g-3 : 0.000074
g+4 : 0.000150
g-4 : 0.000149
1 C s : 3.010128 s : 3.010128
pz : 0.817082 p : 2.209865
px : 0.689591
py : 0.703191
dz2 : 0.014618 d : 0.183331
dxz : 0.058300
dyz : 0.036611
dx2y2 : 0.035838
dxy : 0.037963
f0 : 0.002078 f : 0.014643
f+1 : 0.000938
f-1 : 0.000702
f+2 : 0.002249
f-2 : 0.002358
f+3 : 0.004894
f-3 : 0.001425
g0 : 0.000067 g : 0.001508
g+1 : 0.000166
g-1 : 0.000104
g+2 : 0.000099
g-2 : 0.000097
g+3 : 0.000046
g-3 : 0.000202
g+4 : 0.000399
g-4 : 0.000328
2 N s : 3.477321 s : 3.477321
pz : 1.556377 p : 3.789949
px : 1.055826
py : 1.177746
dz2 : 0.007640 d : 0.089151
dxz : 0.020693
dyz : 0.006721
dx2y2 : 0.038951
dxy : 0.015145
f0 : 0.001130 f : 0.006566
f+1 : 0.001083
f-1 : 0.000917
f+2 : 0.000345
f-2 : 0.000733
f+3 : 0.001192
f-3 : 0.001166
g0 : 0.000024 g : 0.000598
g+1 : 0.000044
g-1 : 0.000018
g+2 : 0.000040
g-2 : 0.000046
g+3 : 0.000010
g-3 : 0.000083
g+4 : 0.000171
g-4 : 0.000162
3 C s : 3.068320 s : 3.068320
pz : 0.802697 p : 2.249146
px : 0.738592
py : 0.707857
dz2 : 0.011561 d : 0.166846
dxz : 0.024326
dyz : 0.054722
dx2y2 : 0.036704
dxy : 0.039533
f0 : 0.001813 f : 0.013162
f+1 : 0.000730
f-1 : 0.000913
f+2 : 0.002060
f-2 : 0.001604
f+3 : 0.004400
f-3 : 0.001641
g0 : 0.000049 g : 0.001340
g+1 : 0.000057
g-1 : 0.000173
g+2 : 0.000079
g-2 : 0.000088
g+3 : 0.000020
g-3 : 0.000196
g+4 : 0.000299
g-4 : 0.000378
4 C s : 3.333326 s : 3.333326
pz : 1.106477 p : 2.640725
px : 0.685669
py : 0.848579
dz2 : 0.007324 d : 0.071920
dxz : 0.037882
dyz : 0.019852
dx2y2 : -0.003304
dxy : 0.010166
f0 : 0.002228 f : 0.013549
f+1 : 0.001250
f-1 : 0.000989
f+2 : 0.002020
f-2 : 0.000817
f+3 : 0.002950
f-3 : 0.003295
g0 : 0.000040 g : 0.000816
g+1 : 0.000079
g-1 : 0.000048
g+2 : 0.000065
g-2 : 0.000038
g+3 : 0.000063
g-3 : 0.000093
g+4 : 0.000190
g-4 : 0.000201
5 C s : 3.104891 s : 3.104891
pz : 0.931741 p : 2.443142
px : 0.707655
py : 0.803747
dz2 : 0.004894 d : 0.102757
dxz : 0.043836
dyz : 0.028532
dx2y2 : -0.008823
dxy : 0.034317
f0 : 0.002280 f : 0.014276
f+1 : 0.000958
f-1 : 0.000970
f+2 : 0.002015
f-2 : 0.001508
f+3 : 0.005092
f-3 : 0.001453
g0 : 0.000046 g : 0.001018
g+1 : 0.000117
g-1 : 0.000069
g+2 : 0.000073
g-2 : 0.000054
g+3 : 0.000021
g-3 : 0.000152
g+4 : 0.000271
g-4 : 0.000215
6 N s : 3.477533 s : 3.477533
pz : 1.421558 p : 3.545005
px : 1.069450
py : 1.053997
dz2 : 0.007670 d : 0.111656
dxz : 0.028035
dyz : 0.022400
dx2y2 : 0.030438
dxy : 0.023112
f0 : 0.001302 f : 0.009652
f+1 : 0.001007
f-1 : 0.001094
f+2 : 0.001138
f-2 : 0.000740
f+3 : 0.001851
f-3 : 0.002521
g0 : 0.000037 g : 0.000696
g+1 : 0.000050
g-1 : 0.000053
g+2 : 0.000054
g-2 : 0.000043
g+3 : 0.000095
g-3 : 0.000016
g+4 : 0.000166
g-4 : 0.000181
7 C s : 3.121084 s : 3.121084
pz : 0.935708 p : 2.602668
px : 0.944148
py : 0.722812
dz2 : 0.005910 d : 0.128768
dxz : 0.013306
dyz : 0.039207
dx2y2 : 0.055282
dxy : 0.015064
f0 : 0.001749 f : 0.011107
f+1 : 0.001215
f-1 : 0.000326
f+2 : 0.000673
f-2 : 0.002218
f+3 : 0.001511
f-3 : 0.003414
g0 : 0.000036 g : 0.000877
g+1 : 0.000049
g-1 : 0.000103
g+2 : 0.000052
g-2 : 0.000069
g+3 : 0.000106
g-3 : 0.000034
g+4 : 0.000213
g-4 : 0.000215
8 N s : 3.621868 s : 3.621868
pz : 1.215116 p : 3.709756
px : 1.038307
py : 1.456333
dz2 : 0.008595 d : 0.072367
dxz : 0.015357
dyz : 0.013772
dx2y2 : 0.012856
dxy : 0.021786
f0 : 0.001008 f : 0.007952
f+1 : 0.000988
f-1 : 0.000697
f+2 : 0.000325
f-2 : 0.001260
f+3 : 0.001760
f-3 : 0.001915
g0 : 0.000040 g : 0.000574
g+1 : 0.000041
g-1 : 0.000053
g+2 : 0.000020
g-2 : 0.000068
g+3 : 0.000037
g-3 : 0.000056
g+4 : 0.000126
g-4 : 0.000132
9 H s : 0.715205 s : 0.715205
pz : 0.025271 p : 0.060893
px : 0.021059
py : 0.014563
dz2 : 0.000447 d : 0.006522
dxz : 0.001918
dyz : 0.000887
dx2y2 : 0.001858
dxy : 0.001412
f0 : 0.000011 f : 0.000167
f+1 : 0.000040
f-1 : 0.000017
f+2 : 0.000003
f-2 : 0.000013
f+3 : 0.000007
f-3 : 0.000078
10 O s : 3.769808 s : 3.769808
pz : 1.473949 p : 4.648542
px : 1.449233
py : 1.725360
dz2 : 0.005414 d : 0.043950
dxz : 0.012475
dyz : 0.002955
dx2y2 : 0.011101
dxy : 0.012005
f0 : 0.000434 f : 0.004348
f+1 : 0.000681
f-1 : 0.000174
f+2 : 0.000413
f-2 : 0.000485
f+3 : 0.000851
f-3 : 0.001309
g0 : 0.000029 g : 0.000377
g+1 : 0.000053
g-1 : 0.000011
g+2 : 0.000030
g-2 : 0.000036
g+3 : 0.000011
g-3 : 0.000050
g+4 : 0.000058
g-4 : 0.000096
11 O s : 3.783609 s : 3.783609
pz : 1.456153 p : 4.643412
px : 1.802453
py : 1.384806
dz2 : 0.005483 d : 0.043735
dxz : 0.000462
dyz : 0.014418
dx2y2 : 0.015002
dxy : 0.008371
f0 : 0.000407 f : 0.004186
f+1 : 0.000050
f-1 : 0.000773
f+2 : 0.000761
f-2 : 0.000037
f+3 : 0.000815
f-3 : 0.001343
g0 : 0.000026 g : 0.000360
g+1 : 0.000000
g-1 : 0.000062
g+2 : 0.000056
g-2 : 0.000008
g+3 : 0.000002
g-3 : 0.000049
g+4 : 0.000097
g-4 : 0.000059
12 C s : 3.241887 s : 3.241887
pz : 1.061974 p : 2.874639
px : 0.978607
py : 0.834059
dz2 : 0.019088 d : 0.091116
dxz : 0.008129
dyz : 0.027731
dx2y2 : 0.021730
dxy : 0.014438
f0 : 0.000756 f : 0.005718
f+1 : 0.000565
f-1 : 0.000674
f+2 : 0.000661
f-2 : 0.001211
f+3 : 0.000658
f-3 : 0.001193
g0 : 0.000059 g : 0.000466
g+1 : 0.000035
g-1 : 0.000077
g+2 : 0.000039
g-2 : 0.000043
g+3 : 0.000055
g-3 : 0.000010
g+4 : 0.000083
g-4 : 0.000065
13 H s : 0.854130 s : 0.854130
pz : 0.015141 p : 0.038991
px : 0.013755
py : 0.010095
dz2 : 0.000606 d : 0.005126
dxz : 0.001642
dyz : 0.000133
dx2y2 : 0.001174
dxy : 0.001570
f0 : 0.000004 f : 0.000091
f+1 : 0.000027
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000049
f-3 : 0.000004
14 H s : 0.832022 s : 0.832022
pz : 0.016192 p : 0.041301
px : 0.018215
py : 0.006894
dz2 : 0.000589 d : 0.004381
dxz : 0.001156
dyz : 0.000068
dx2y2 : 0.001332
dxy : 0.001237
f0 : 0.000001 f : 0.000078
f+1 : 0.000030
f-1 : 0.000001
f+2 : -0.000001
f-2 : 0.000000
f+3 : 0.000047
f-3 : -0.000000
15 H s : 0.816951 s : 0.816951
pz : 0.012623 p : 0.038788
px : 0.014615
py : 0.011550
dz2 : 0.001361 d : 0.005051
dxz : 0.000587
dyz : 0.000998
dx2y2 : 0.001251
dxy : 0.000853
f0 : 0.000012 f : 0.000092
f+1 : 0.000003
f-1 : 0.000013
f+2 : 0.000014
f-2 : 0.000034
f+3 : 0.000013
f-3 : 0.000002
16 H s : 0.817934 s : 0.817934
pz : 0.013852 p : 0.036388
px : 0.013663
py : 0.008873
dz2 : 0.001460 d : 0.004795
dxz : 0.001367
dyz : 0.001400
dx2y2 : 0.000330
dxy : 0.000238
f0 : 0.000034 f : 0.000089
f+1 : 0.000011
f-1 : 0.000037
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.702227 s : 0.702227
pz : 0.026596 p : 0.062865
px : 0.011720
py : 0.024548
dz2 : 0.000542 d : 0.006351
dxz : 0.000119
dyz : 0.002615
dx2y2 : 0.001258
dxy : 0.001818
f0 : 0.000014 f : 0.000163
f+1 : 0.000001
f-1 : 0.000055
f+2 : 0.000017
f-2 : 0.000000
f+3 : 0.000005
f-3 : 0.000071
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.439728
1 C : -0.581210
2 N : 0.441432
3 C : -0.509739
4 C : -0.125755
5 C : -0.286498
6 N : 0.215949
7 C : -0.084534
8 N : 0.230570
9 H : -0.132398
10 O : 0.239477
11 O : 0.232017
12 C : 0.237465
13 H : -0.047343
14 H : -0.061215
15 H : -0.042268
16 H : -0.041250
17 H : -0.124425
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.689893 s : 2.689893
pz : 1.214078 p : 3.426387
px : 1.107892
py : 1.104417
dz2 : 0.045322 d : 0.406124
dxz : 0.035606
dyz : 0.057917
dx2y2 : 0.122932
dxy : 0.144347
f0 : 0.002869 f : 0.035483
f+1 : 0.003215
f-1 : 0.003505
f+2 : 0.004039
f-2 : 0.003267
f+3 : 0.011260
f-3 : 0.007327
g0 : 0.000152 g : 0.002384
g+1 : 0.000168
g-1 : 0.000260
g+2 : 0.000267
g-2 : 0.000372
g+3 : 0.000117
g-3 : 0.000221
g+4 : 0.000391
g-4 : 0.000436
1 C s : 2.536722 s : 2.536722
pz : 0.739208 p : 2.599979
px : 0.976180
py : 0.884592
dz2 : 0.101578 d : 1.239646
dxz : 0.221290
dyz : 0.163967
dx2y2 : 0.383465
dxy : 0.369345
f0 : 0.010055 f : 0.190068
f+1 : 0.015161
f-1 : 0.009960
f+2 : 0.025017
f-2 : 0.026975
f+3 : 0.066181
f-3 : 0.036720
g0 : 0.000952 g : 0.014795
g+1 : 0.002326
g-1 : 0.001267
g+2 : 0.001613
g-2 : 0.001631
g+3 : 0.000470
g-3 : 0.001093
g+4 : 0.003051
g-4 : 0.002391
2 N s : 2.671383 s : 2.671383
pz : 1.215475 p : 3.420245
px : 1.105305
py : 1.099465
dz2 : 0.040837 d : 0.425487
dxz : 0.084774
dyz : 0.024130
dx2y2 : 0.152179
dxy : 0.123566
f0 : 0.003399 f : 0.038851
f+1 : 0.003787
f-1 : 0.003207
f+2 : 0.002701
f-2 : 0.006065
f+3 : 0.012399
f-3 : 0.007294
g0 : 0.000148 g : 0.002601
g+1 : 0.000359
g-1 : 0.000168
g+2 : 0.000379
g-2 : 0.000302
g+3 : 0.000075
g-3 : 0.000305
g+4 : 0.000571
g-4 : 0.000294
3 C s : 2.550052 s : 2.550052
pz : 0.726792 p : 2.631742
px : 0.893045
py : 1.011905
dz2 : 0.090828 d : 1.151291
dxz : 0.119216
dyz : 0.228824
dx2y2 : 0.291199
dxy : 0.421223
f0 : 0.009012 f : 0.163503
f+1 : 0.007068
f-1 : 0.015506
f+2 : 0.025095
f-2 : 0.016174
f+3 : 0.059410
f-3 : 0.031238
g0 : 0.000680 g : 0.013151
g+1 : 0.000622
g-1 : 0.002472
g+2 : 0.001330
g-2 : 0.001453
g+3 : 0.000208
g-3 : 0.001060
g+4 : 0.002198
g-4 : 0.003127
4 C s : 2.523698 s : 2.523698
pz : 0.887697 p : 2.757256
px : 0.893544
py : 0.976014
dz2 : 0.075786 d : 0.735683
dxz : 0.128457
dyz : 0.087204
dx2y2 : 0.233851
dxy : 0.210384
f0 : 0.007118 f : 0.103121
f+1 : 0.009573
f-1 : 0.005854
f+2 : 0.020284
f-2 : 0.006394
f+3 : 0.029885
f-3 : 0.024012
g0 : 0.000354 g : 0.005998
g+1 : 0.000824
g-1 : 0.000414
g+2 : 0.000764
g-2 : 0.000457
g+3 : 0.000481
g-3 : 0.000293
g+4 : 0.001077
g-4 : 0.001334
5 C s : 2.519201 s : 2.519201
pz : 0.789264 p : 2.666856
px : 0.914743
py : 0.962849
dz2 : 0.086317 d : 0.958336
dxz : 0.178495
dyz : 0.132027
dx2y2 : 0.271577
dxy : 0.289919
f0 : 0.007767 f : 0.134005
f+1 : 0.011823
f-1 : 0.006999
f+2 : 0.019953
f-2 : 0.017090
f+3 : 0.047170
f-3 : 0.023203
g0 : 0.000479 g : 0.008101
g+1 : 0.001264
g-1 : 0.000685
g+2 : 0.000897
g-2 : 0.000868
g+3 : 0.000228
g-3 : 0.000584
g+4 : 0.001720
g-4 : 0.001373
6 N s : 2.694474 s : 2.694474
pz : 1.167841 p : 3.401051
px : 1.114383
py : 1.118828
dz2 : 0.051896 d : 0.627835
dxz : 0.109616
dyz : 0.098434
dx2y2 : 0.185139
dxy : 0.182751
f0 : 0.003597 f : 0.057381
f+1 : 0.003652
f-1 : 0.004352
f+2 : 0.009835
f-2 : 0.006531
f+3 : 0.008084
f-3 : 0.021331
g0 : 0.000170 g : 0.003310
g+1 : 0.000426
g-1 : 0.000361
g+2 : 0.000400
g-2 : 0.000322
g+3 : 0.000206
g-3 : 0.000178
g+4 : 0.000783
g-4 : 0.000464
7 C s : 2.544095 s : 2.544095
pz : 0.779045 p : 2.648890
px : 0.968118
py : 0.901727
dz2 : 0.069215 d : 0.767441
dxz : 0.049000
dyz : 0.158258
dx2y2 : 0.295297
dxy : 0.195671
f0 : 0.006242 f : 0.116811
f+1 : 0.007877
f-1 : 0.008926
f+2 : 0.006384
f-2 : 0.023619
f+3 : 0.029599
f-3 : 0.034165
g0 : 0.000427 g : 0.007296
g+1 : 0.000426
g-1 : 0.001268
g+2 : 0.000786
g-2 : 0.000977
g+3 : 0.000462
g-3 : 0.000214
g+4 : 0.001274
g-4 : 0.001463
8 N s : 2.878865 s : 2.878865
pz : 1.048304 p : 3.480879
px : 1.094936
py : 1.337640
dz2 : 0.035634 d : 0.360138
dxz : 0.079706
dyz : 0.027301
dx2y2 : 0.100902
dxy : 0.116595
f0 : 0.002772 f : 0.046904
f+1 : 0.003338
f-1 : 0.002790
f+2 : 0.002234
f-2 : 0.009713
f+3 : 0.014053
f-3 : 0.012004
g0 : 0.000151 g : 0.002643
g+1 : 0.000384
g-1 : 0.000138
g+2 : 0.000155
g-2 : 0.000310
g+3 : 0.000195
g-3 : 0.000181
g+4 : 0.000568
g-4 : 0.000561
9 H s : 0.674095 s : 0.674095
pz : 0.102323 p : 0.332248
px : 0.137011
py : 0.092915
dz2 : 0.009932 d : 0.120879
dxz : 0.031451
dyz : 0.013503
dx2y2 : 0.034383
dxy : 0.031611
f0 : 0.000745 f : 0.005176
f+1 : 0.000479
f-1 : 0.000244
f+2 : 0.000220
f-2 : 0.001072
f+3 : 0.001344
f-3 : 0.001070
10 O s : 3.244527 s : 3.244527
pz : 1.343186 p : 4.350609
px : 1.476205
py : 1.531217
dz2 : 0.016358 d : 0.144667
dxz : 0.031970
dyz : 0.007549
dx2y2 : 0.044440
dxy : 0.044351
f0 : 0.001707 f : 0.018835
f+1 : 0.002473
f-1 : 0.000725
f+2 : 0.001663
f-2 : 0.001952
f+3 : 0.005520
f-3 : 0.004795
g0 : 0.000114 g : 0.001885
g+1 : 0.000216
g-1 : 0.000050
g+2 : 0.000135
g-2 : 0.000154
g+3 : 0.000080
g-3 : 0.000224
g+4 : 0.000496
g-4 : 0.000415
11 O s : 3.246101 s : 3.246101
pz : 1.324406 p : 4.354256
px : 1.560999
py : 1.468851
dz2 : 0.016181 d : 0.147341
dxz : 0.000930
dyz : 0.035121
dx2y2 : 0.045422
dxy : 0.049686
f0 : 0.001617 f : 0.018487
f+1 : 0.000383
f-1 : 0.002681
f+2 : 0.002828
f-2 : 0.000194
f+3 : 0.006193
f-3 : 0.004591
g0 : 0.000095 g : 0.001799
g+1 : 0.000004
g-1 : 0.000245
g+2 : 0.000207
g-2 : 0.000073
g+3 : 0.000028
g-3 : 0.000204
g+4 : 0.000391
g-4 : 0.000551
12 C s : 2.490310 s : 2.490310
pz : 0.965416 p : 2.724321
px : 0.933412
py : 0.825493
dz2 : 0.095816 d : 0.477614
dxz : 0.029998
dyz : 0.135318
dx2y2 : 0.128171
dxy : 0.088312
f0 : 0.008431 f : 0.067793
f+1 : 0.006518
f-1 : 0.008906
f+2 : 0.006997
f-2 : 0.012112
f+3 : 0.014612
f-3 : 0.010217
g0 : 0.000175 g : 0.002498
g+1 : 0.000130
g-1 : 0.000349
g+2 : 0.000205
g-2 : 0.000279
g+3 : 0.000405
g-3 : 0.000089
g+4 : 0.000502
g-4 : 0.000365
13 H s : 0.756383 s : 0.756383
pz : 0.066454 p : 0.226739
px : 0.110900
py : 0.049385
dz2 : 0.006401 d : 0.062587
dxz : 0.021789
dyz : 0.000706
dx2y2 : 0.014561
dxy : 0.019130
f0 : 0.000184 f : 0.001635
f+1 : 0.000281
f-1 : 0.000031
f+2 : 0.000330
f-2 : 0.000037
f+3 : 0.000321
f-3 : 0.000451
14 H s : 0.782946 s : 0.782946
pz : 0.065024 p : 0.216473
px : 0.113141
py : 0.038308
dz2 : 0.005723 d : 0.060125
dxz : 0.019577
dyz : 0.000604
dx2y2 : 0.017045
dxy : 0.017175
f0 : 0.000201 f : 0.001671
f+1 : 0.000224
f-1 : 0.000028
f+2 : 0.000348
f-2 : 0.000042
f+3 : 0.000397
f-3 : 0.000430
15 H s : 0.746477 s : 0.746477
pz : 0.085215 p : 0.231297
px : 0.071803
py : 0.074278
dz2 : 0.017449 d : 0.062858
dxz : 0.008247
dyz : 0.013462
dx2y2 : 0.012364
dxy : 0.011337
f0 : 0.000238 f : 0.001636
f+1 : 0.000103
f-1 : 0.000366
f+2 : 0.000288
f-2 : 0.000278
f+3 : 0.000134
f-3 : 0.000230
16 H s : 0.752774 s : 0.752774
pz : 0.110332 p : 0.224857
px : 0.059886
py : 0.054640
dz2 : 0.021062 d : 0.062008
dxz : 0.017849
dyz : 0.017440
dx2y2 : 0.003036
dxy : 0.002622
f0 : 0.000531 f : 0.001610
f+1 : 0.000332
f-1 : 0.000425
f+2 : 0.000163
f-2 : 0.000138
f+3 : 0.000005
f-3 : 0.000017
17 H s : 0.672860 s : 0.672860
pz : 0.106748 p : 0.327566
px : 0.059636
py : 0.161183
dz2 : 0.010358 d : 0.118798
dxz : 0.000810
dyz : 0.044568
dx2y2 : 0.030075
dxy : 0.032986
f0 : 0.000733 f : 0.005201
f+1 : 0.000083
f-1 : 0.000702
f+2 : 0.001261
f-2 : 0.000079
f+3 : 0.001289
f-3 : 0.001055
*****************************
* 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 7.3634 7.0000 -0.3634 3.1196 3.1196 -0.0000
1 C 5.4195 6.0000 0.5805 4.1182 4.1182 0.0000
2 N 7.3636 7.0000 -0.3636 3.1855 3.1855 0.0000
3 C 5.4988 6.0000 0.5012 4.0130 4.0130 -0.0000
4 C 6.0603 6.0000 -0.0603 3.5162 3.5162 -0.0000
5 C 5.6661 6.0000 0.3339 3.8314 3.8314 0.0000
6 N 7.1445 7.0000 -0.1445 3.3497 3.3497 -0.0000
7 C 5.8645 6.0000 0.1355 4.0275 4.0275 -0.0000
8 N 7.4125 7.0000 -0.4125 2.9641 2.9641 -0.0000
9 H 0.7828 1.0000 0.2172 1.0368 1.0368 0.0000
10 O 8.4670 8.0000 -0.4670 2.0719 2.0719 -0.0000
11 O 8.4753 8.0000 -0.4753 2.0755 2.0755 0.0000
12 C 6.2138 6.0000 -0.2138 3.9200 3.9200 -0.0000
13 H 0.8983 1.0000 0.1017 1.0049 1.0049 -0.0000
14 H 0.8778 1.0000 0.1222 1.0265 1.0265 -0.0000
15 H 0.8609 1.0000 0.1391 0.9939 0.9939 -0.0000
16 H 0.8592 1.0000 0.1408 0.9853 0.9853 -0.0000
17 H 0.7716 1.0000 0.2284 1.0293 1.0293 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0657 B( 0-N , 3-C ) : 1.0151 B( 0-N , 9-H ) : 0.9590
B( 1-C , 2-N ) : 1.1084 B( 1-C , 10-O ) : 1.8975 B( 2-N , 5-C ) : 1.0482
B( 2-N , 17-H ) : 0.9557 B( 3-C , 4-C ) : 1.1074 B( 3-C , 11-O ) : 1.8761
B( 4-C , 5-C ) : 1.3466 B( 4-C , 6-N ) : 0.9970 B( 5-C , 8-N ) : 1.3358
B( 6-N , 7-C ) : 1.3015 B( 6-N , 12-C ) : 0.9883 B( 7-C , 8-N ) : 1.5172
B( 7-C , 14-H ) : 0.9987 B( 12-C , 13-H ) : 0.9776 B( 12-C , 15-H ) : 0.9541
B( 12-C , 16-H ) : 0.9571
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 15 min 21 sec
Total time .... 921.245 sec
Sum of individual times .... 887.957 sec ( 96.4%)
SCF preparation .... 0.933 sec ( 0.1%)
Fock matrix formation .... 870.412 sec ( 94.5%)
Startup .... 1.296 sec ( 0.1% of F)
Split-RI-J .... 588.655 sec ( 67.6% of F)
XC integration .... 311.501 sec ( 35.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 22.442 sec ( 7.2% of XC)
Density eval. .... 126.460 sec ( 40.6% of XC)
XC-Functional eval. .... 2.402 sec ( 0.8% of XC)
XC-Potential eval. .... 158.977 sec ( 51.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.941 sec ( 0.1%)
Total Energy calculation .... 0.228 sec ( 0.0%)
Population analysis .... 0.386 sec ( 0.0%)
Orbital Transformation .... 1.564 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 7.248 sec ( 0.8%)
SOSCF solution .... 6.246 sec ( 0.7%)
Finished LeanSCF after 921.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 402.1 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 ... ( -0.5815, 0.2538, -0.0162)
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 ( 0.7 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (343.0 sec)
DFT XC-terms ... done (420.2 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 ( 10.3 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done ( 96.1 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (872.0 sec)
Property integrals calculated in 872.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 514.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -602.126390604399
------------------------- --------------------
------------------------------------------------------------------------------
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 ... -0.581498 0.253763 -0.016180
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 = 1.4210e-01 ( 18.9 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.0198e-03 ( 16.5 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.3377e-05 ( 19.0 sec 3/ 3 done)
CP-SCF equations solved in 54.7 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 276.7 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 ... -0.581498 0.253763 -0.016180
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 : -602.1263906043990346 Eh
Basis : AO
X Y Z
Electronic contribution: 5.672238801 -3.657825580 -1.113747178
Nuclear contribution : -7.422179853 3.921655873 1.369549638
-----------------------------------------
Total Dipole Moment : -1.749941052 0.263830292 0.255802460
-----------------------------------------
Magnitude (a.u.) : 1.788109338
Magnitude (Debye) : 4.545012740
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.056694 0.028411 0.018997
Rotational constants in MHz : 1699.635833 851.728308 569.513065
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.758090 -0.325626 0.020575
x,y,z [Debye]: 4.468709 -0.827676 0.052296
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 30.9 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) :
329.332 -2.900 -3.729
-4.670 335.056 3.554
-4.514 3.185 302.825
Paramagnetic contribution to the shielding tensor (ppm):
-275.776 -40.270 6.307
-48.237 -269.428 -0.870
4.067 -2.181 -197.935
Total shielding tensor (ppm):
53.556 -43.170 2.578
-52.907 65.628 2.684
-0.447 1.004 104.890
Diagonalized sT*s matrix:
sDSO 328.297 302.116 336.801 iso= 322.404
sPSO -316.985 -197.328 -228.827 iso= -247.713
--------------- --------------- ---------------
Total 11.311 104.788 107.974 iso= 74.691
Orientation:
X 0.7222438 -0.1520542 -0.6747173
Y 0.6915986 0.1482854 0.7068966
Z -0.0074359 -0.9771852 0.2122586
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.623 -1.402 -5.855
-2.244 254.631 4.252
-5.915 4.150 215.881
Paramagnetic contribution to the shielding tensor (ppm):
-211.206 -48.350 3.477
-39.652 -291.016 -9.435
3.663 -8.693 -145.125
Total shielding tensor (ppm):
51.417 -49.752 -2.378
-41.896 -36.385 -5.182
-2.252 -4.543 70.756
Diagonalized sT*s matrix:
sDSO 255.745 215.512 261.878 iso= 244.378
sPSO -304.503 -144.950 -197.893 iso= -215.782
--------------- --------------- ---------------
Total -48.758 70.561 63.984 iso= 28.596
Orientation:
X -0.6025088 -0.2057950 0.7711235
Y -0.7977097 0.1859594 -0.5736534
Z -0.0253427 -0.9607640 -0.2762069
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
340.330 -1.707 -3.665
-2.839 326.443 2.085
-3.964 2.188 311.431
Paramagnetic contribution to the shielding tensor (ppm):
-212.074 35.593 8.553
30.384 -259.601 -12.737
7.747 -14.188 -171.038
Total shielding tensor (ppm):
128.257 33.885 4.888
27.545 66.842 -10.653
3.783 -12.001 140.393
Diagonalized sT*s matrix:
sDSO 330.893 333.419 313.892 iso= 326.068
sPSO -278.422 -192.549 -171.741 iso= -214.237
--------------- --------------- ---------------
Total 52.471 140.870 142.151 iso= 111.831
Orientation:
X -0.3940259 -0.8946267 -0.2106815
Y 0.9085968 -0.3445975 -0.2360177
Z 0.1385474 -0.2844217 0.9486353
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
254.434 1.866 -3.475
0.047 264.747 3.773
-4.225 3.198 222.642
Paramagnetic contribution to the shielding tensor (ppm):
-316.750 9.184 21.576
15.026 -211.978 -7.642
22.677 -6.878 -145.191
Total shielding tensor (ppm):
-62.316 11.049 18.100
15.073 52.770 -3.869
18.451 -3.679 77.451
Diagonalized sT*s matrix:
sDSO 264.970 254.969 221.885 iso= 247.275
sPSO -213.952 -318.049 -141.918 iso= -224.640
--------------- --------------- ---------------
Total 51.018 -63.080 79.967 iso= 22.635
Orientation:
X -0.0383414 0.9917975 0.1219328
Y 0.9955399 0.0484390 -0.0809572
Z 0.0861994 -0.1182850 0.9892312
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.939 2.231 -2.563
4.173 262.630 2.337
-4.113 1.337 244.202
Paramagnetic contribution to the shielding tensor (ppm):
-239.706 -6.783 13.994
-4.614 -222.145 -10.648
13.709 -8.277 -116.079
Total shielding tensor (ppm):
29.233 -4.552 11.431
-0.441 40.485 -8.311
9.596 -6.941 128.123
Diagonalized sT*s matrix:
sDSO 269.914 262.297 243.560 iso= 258.590
sPSO -242.008 -222.273 -113.648 iso= -192.643
--------------- --------------- ---------------
Total 27.906 40.024 129.912 iso= 65.947
Orientation:
X 0.9899800 -0.1009996 0.0986848
Y 0.1095020 0.9903531 -0.0849120
Z -0.0891567 0.0948674 0.9914894
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.372 -0.545 -3.136
-1.991 255.380 1.675
-3.520 1.374 238.842
Paramagnetic contribution to the shielding tensor (ppm):
-296.043 28.401 20.875
1.158 -247.188 -10.760
17.149 -12.689 -141.002
Total shielding tensor (ppm):
-28.671 27.856 17.739
-0.834 8.192 -9.085
13.629 -11.315 97.840
Diagonalized sT*s matrix:
sDSO 260.080 263.162 238.352 iso= 253.865
sPSO -256.719 -289.687 -137.827 iso= -228.078
--------------- --------------- ---------------
Total 3.361 -26.525 100.525 iso= 25.787
Orientation:
X 0.7040879 -0.7030920 0.0996089
Y 0.7100444 0.6990078 -0.0850010
Z -0.0098638 0.1305749 0.9913894
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
328.561 -2.694 -3.063
3.837 334.711 3.218
-4.866 7.367 307.242
Paramagnetic contribution to the shielding tensor (ppm):
-295.418 57.181 25.229
60.398 -307.504 -26.049
24.148 -25.603 -150.400
Total shielding tensor (ppm):
33.142 54.487 22.165
64.235 27.207 -22.831
19.282 -18.236 156.842
Diagonalized sT*s matrix:
sDSO 333.048 331.509 305.957 iso= 323.505
sPSO -365.754 -242.844 -144.724 iso= -251.107
--------------- --------------- ---------------
Total -32.707 88.665 161.233 iso= 72.397
Orientation:
X -0.6186161 0.7796418 0.0973280
Y 0.7749058 0.6258801 -0.0882904
Z 0.1297505 -0.0208022 0.9913284
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.831 -2.093 -2.226
2.561 268.724 1.580
-0.979 1.970 245.699
Paramagnetic contribution to the shielding tensor (ppm):
-278.075 -28.777 11.469
-18.515 -230.892 -6.081
13.320 -7.058 -156.643
Total shielding tensor (ppm):
-17.244 -30.870 9.244
-15.954 37.832 -4.501
12.341 -5.088 89.056
Diagonalized sT*s matrix:
sDSO 260.985 268.719 245.549 iso= 258.418
sPSO -279.472 -231.764 -154.372 iso= -221.870
--------------- --------------- ---------------
Total -18.487 36.954 91.177 iso= 36.548
Orientation:
X 0.9910385 0.0143536 0.1328033
Y 0.0062822 0.9881013 -0.1536762
Z -0.1334289 0.1531333 0.9791562
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
351.030 -3.627 -1.555
-6.793 324.180 -1.108
-1.855 -0.538 338.445
Paramagnetic contribution to the shielding tensor (ppm):
-528.295 11.479 46.089
31.140 -372.723 -28.364
48.486 -28.576 -133.508
Total shielding tensor (ppm):
-177.264 7.852 44.534
24.347 -48.543 -29.472
46.631 -29.114 204.937
Diagonalized sT*s matrix:
sDSO 323.269 352.019 338.367 iso= 337.885
sPSO -372.027 -537.219 -125.279 iso= -344.842
--------------- --------------- ---------------
Total -48.758 -185.200 213.088 iso= -6.957
Orientation:
X -0.1193656 0.9854362 -0.1211090
Y -0.9883160 -0.1062885 0.1092441
Z -0.0947806 -0.1327339 -0.9866095
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
38.897 7.494 -1.254
6.870 33.328 -0.064
-1.331 0.033 24.526
Paramagnetic contribution to the shielding tensor (ppm):
-12.380 -6.467 0.696
-6.687 -8.313 0.399
0.677 0.103 -3.399
Total shielding tensor (ppm):
26.517 1.028 -0.558
0.183 25.015 0.335
-0.655 0.136 21.127
Diagonalized sT*s matrix:
sDSO 24.348 29.624 42.779 iso= 32.250
sPSO -3.311 -4.776 -16.005 iso= -8.031
--------------- --------------- ---------------
Total 21.037 24.848 26.774 iso= 24.220
Orientation:
X 0.1177796 -0.3114185 -0.9429456
Y -0.0775835 0.9437667 -0.3213803
Z 0.9900044 0.1110091 0.0869955
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
417.684 -9.216 -6.711
-9.872 400.202 4.113
-6.175 3.703 374.135
Paramagnetic contribution to the shielding tensor (ppm):
-548.000 16.291 54.436
32.908 -503.757 -42.395
53.767 -40.363 -112.861
Total shielding tensor (ppm):
-130.316 7.074 47.724
23.036 -103.555 -38.282
47.592 -36.660 261.274
Diagonalized sT*s matrix:
sDSO 396.045 423.014 372.963 iso= 397.340
sPSO -493.370 -568.623 -102.625 iso= -388.206
--------------- --------------- ---------------
Total -97.325 -145.609 270.338 iso= 9.134
Orientation:
X 0.4243679 -0.8990305 0.1079636
Y 0.9045989 0.4156381 -0.0945819
Z 0.0401582 0.1378013 0.9896454
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
396.379 1.859 -0.742
1.645 424.135 2.954
-1.799 2.694 384.593
Paramagnetic contribution to the shielding tensor (ppm):
-535.282 45.382 61.526
12.589 -738.070 -54.277
57.114 -62.084 -74.206
Total shielding tensor (ppm):
-138.904 47.241 60.784
14.234 -313.935 -51.324
55.315 -59.390 310.387
Diagonalized sT*s matrix:
sDSO 397.756 387.987 419.364 iso= 401.703
sPSO -536.494 -131.342 -679.723 iso= -449.186
--------------- --------------- ---------------
Total -138.738 256.645 -260.359 iso= -47.484
Orientation:
X -0.9815091 0.0546590 0.1834457
Y -0.1660096 0.2340325 -0.9579507
Z 0.0952929 0.9706911 0.2206311
--------------
Nucleus 12C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.271 -9.284 -2.489
-7.185 251.210 3.612
-3.634 5.089 231.978
Paramagnetic contribution to the shielding tensor (ppm):
-114.283 -13.080 -0.914
-13.645 -86.835 1.971
1.318 4.209 -101.220
Total shielding tensor (ppm):
133.988 -22.364 -3.403
-20.830 164.375 5.583
-2.316 9.298 130.758
Diagonalized sT*s matrix:
sDSO 242.039 231.119 258.301 iso= 243.820
sPSO -119.377 -101.604 -81.356 iso= -100.779
--------------- --------------- ---------------
Total 122.662 129.515 176.945 iso= 143.041
Orientation:
X 0.8722799 -0.1937289 -0.4489955
Y 0.4707606 0.0841995 0.8782340
Z -0.1323341 -0.9774352 0.1646455
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.640 -5.746 0.555
-2.341 22.550 0.480
1.627 0.148 15.825
Paramagnetic contribution to the shielding tensor (ppm):
-7.747 4.639 -0.147
-0.680 5.306 0.105
-0.953 0.389 7.395
Total shielding tensor (ppm):
31.893 -1.107 0.408
-3.021 27.856 0.585
0.674 0.538 23.220
Diagonalized sT*s matrix:
sDSO 15.782 22.119 40.115 iso= 26.005
sPSO 7.295 5.005 -7.347 iso= 1.651
--------------- --------------- ---------------
Total 23.077 27.124 32.768 iso= 27.656
Orientation:
X -0.0916286 0.3588279 -0.9288954
Y -0.1582776 0.9157128 0.3693484
Z 0.9831340 0.1808662 -0.0271110
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.368 1.625 -2.929
4.967 26.069 -0.548
-2.510 0.237 18.355
Paramagnetic contribution to the shielding tensor (ppm):
-18.058 -0.197 2.534
-4.377 0.231 1.095
2.197 0.328 2.192
Total shielding tensor (ppm):
25.309 1.428 -0.395
0.590 26.299 0.546
-0.313 0.565 20.547
Diagonalized sT*s matrix:
sDSO 18.125 36.333 33.334 iso= 29.264
sPSO 2.327 -11.570 -6.392 iso= -5.212
--------------- --------------- ---------------
Total 20.451 24.763 26.941 iso= 24.052
Orientation:
X 0.0968145 -0.8538904 -0.5113688
Y -0.1092316 0.5015634 -0.8581973
Z 0.9892903 0.1389436 -0.0447132
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.903 1.674 -1.701
-2.844 35.679 -6.028
0.366 -6.611 26.289
Paramagnetic contribution to the shielding tensor (ppm):
1.606 -2.739 0.701
3.454 -5.098 2.988
-1.739 3.159 -3.211
Total shielding tensor (ppm):
26.509 -1.065 -1.001
0.609 30.581 -3.040
-1.373 -3.451 23.078
Diagonalized sT*s matrix:
sDSO 23.052 25.221 38.598 iso= 28.957
sPSO -1.471 1.569 -6.800 iso= -2.234
--------------- --------------- ---------------
Total 21.581 26.790 31.797 iso= 26.723
Orientation:
X 0.2364487 0.9701698 0.0535038
Y 0.3276681 -0.1314563 0.9356029
Z 0.9147271 -0.2036906 -0.3489763
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
21.800 -1.257 -0.215
-3.439 27.474 7.474
-5.796 9.464 34.121
Paramagnetic contribution to the shielding tensor (ppm):
3.635 0.025 -0.721
2.741 0.520 -3.262
5.083 -4.316 -5.027
Total shielding tensor (ppm):
25.434 -1.232 -0.936
-0.698 27.994 4.212
-0.714 5.148 29.094
Diagonalized sT*s matrix:
sDSO 22.016 21.107 40.272 iso= 27.798
sPSO 1.796 4.151 -6.819 iso= -0.291
--------------- --------------- ---------------
Total 23.812 25.258 33.453 iso= 27.507
Orientation:
X 0.1192028 0.9813770 -0.1506314
Y 0.7464750 0.0114487 0.6653150
Z -0.6546494 0.1917500 0.7312087
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.721 -1.707 -0.879
-1.639 43.502 2.491
-0.774 2.333 23.392
Paramagnetic contribution to the shielding tensor (ppm):
-4.458 2.133 0.363
1.159 -14.948 -1.561
0.139 -1.491 -3.860
Total shielding tensor (ppm):
24.263 0.427 -0.516
-0.480 28.554 0.931
-0.634 0.842 19.532
Diagonalized sT*s matrix:
sDSO 23.040 28.711 43.865 iso= 31.872
sPSO -3.660 -4.382 -15.223 iso= -7.755
--------------- --------------- ---------------
Total 19.379 24.328 28.642 iso= 24.117
Orientation:
X 0.1155594 -0.9929177 0.0275781
Y -0.0950433 -0.0386896 -0.9947210
Z 0.9887430 0.1123282 -0.0988411
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 74.691 49.924
1 C 28.596 53.083
2 N 111.831 45.481
3 C 22.635 85.998
4 C 65.947 95.947
5 C 25.787 112.107
6 N 72.397 133.254
7 C 36.548 81.943
8 N -6.957 330.066
9 H 24.220 3.832
10 O 9.134 391.805
11 O -47.484 -319.312
12 C 143.041 50.856
13 H 27.656 7.668
14 H 24.052 4.334
15 H 26.723 7.611
16 H 27.507 8.918
17 H 24.117 6.788
NMR shielding tensor and spin rotation calculation done in 31.0 sec
Maximum memory used throughout the entire PROP-calculation: 237.9 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 ... 1907.842 sec (= 31.797 min)
Startup calculation ... 11.135 sec (= 0.186 min) 0.6 %
SCF iterations ... 934.396 sec (= 15.573 min) 49.0 %
Property integrals ... 872.500 sec (= 14.542 min) 45.7 %
SCF Response ... 57.372 sec (= 0.956 min) 3.0 %
Property calculations ... 32.438 sec (= 0.541 min) 1.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 31 minutes 48 seconds 206 msec
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