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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 10:29:45 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 9000
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-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 1.529724 0.643632 -0.265852
C 1.699643 -0.754039 -0.440578
N 0.536794 -1.514182 -0.307519
C 0.320140 1.339146 0.024482
C -0.792607 0.428692 0.133124
C -0.683245 -0.949243 -0.029665
N -2.132031 0.640651 0.396089
C -2.733905 -0.585532 0.378040
N -1.880869 -1.579441 0.121067
H -3.808961 -0.711549 0.559150
O 2.780461 -1.271040 -0.689946
O 0.291372 2.561178 0.154529
H -2.556850 1.553173 0.567286
C 2.720749 1.479385 -0.393351
H 3.575774 0.816768 -0.607859
H 2.583466 2.215869 -1.209081
H 2.890024 2.045227 0.543429
H 0.637331 -2.522532 -0.434301
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387
1 C 6.0000 0 12.011 3.211860 -1.424927 -0.832572
2 N 7.0000 0 14.007 1.014394 -2.861389 -0.581127
3 C 6.0000 0 12.011 0.604977 2.530619 0.046264
4 C 6.0000 0 12.011 -1.497810 0.810110 0.251568
5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056059
6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500
7 C 6.0000 0 12.011 -5.166332 -1.106495 0.714392
8 N 7.0000 0 14.007 -3.554327 -2.984711 0.228783
9 H 1.0000 0 1.008 -7.197893 -1.344633 1.056640
10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809
11 O 8.0000 0 15.999 0.550613 4.839925 0.292017
12 H 1.0000 0 1.008 -4.831746 2.935072 1.072015
13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326
14 H 1.0000 0 1.008 6.757234 1.543468 -1.148687
15 H 1.0000 0 1.008 4.882043 4.187386 -2.284832
16 H 1.0000 0 1.008 5.461354 3.864919 1.026932
17 H 1.0000 0 1.008 1.204381 -4.766895 -0.820710
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418762089245 0.00000000 0.00000000
N 2 1 0 1.395614515090 115.15295583 0.00000000
C 1 2 3 1.425176132556 127.40908151 359.94867259
C 4 1 2 1.441851398823 111.23500747 0.05357747
C 3 2 1 1.372899880020 122.38557397 0.09562487
N 5 4 1 1.381352185607 131.74192615 180.08063064
C 7 5 4 1.366053742635 106.67679737 179.88627600
N 8 7 5 1.334751152952 112.91454167 359.95612643
H 8 7 5 1.097463675720 122.17354638 179.96534522
O 2 1 3 1.223781836174 123.16492199 180.01268988
O 4 1 2 1.229268900224 121.77337019 180.05713825
H 7 5 4 1.021017137983 124.92493365 359.84202740
C 1 2 3 1.460575099964 117.08349301 179.87502145
H 14 1 2 1.102788611375 107.78268154 359.60915106
H 14 1 2 1.107551686038 110.10341768 120.37115764
H 14 1 2 1.107424021317 110.07039616 238.81830521
H 3 2 1 1.021249766900 116.35448821 179.70993836
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681071797862 0.00000000 0.00000000
N 2 1 0 2.637329222046 115.15295583 0.00000000
C 1 2 3 2.693192583132 127.40908151 359.94867259
C 4 1 2 2.724704269587 111.23500747 0.05357747
C 3 2 1 2.594404782531 122.38557397 0.09562487
N 5 4 1 2.610377325291 131.74192615 180.08063064
C 7 5 4 2.581467457798 106.67679737 179.88627600
N 8 7 5 2.522314136014 112.91454167 359.95612643
H 8 7 5 2.073905789037 122.17354638 179.96534522
O 2 1 3 2.312612518036 123.16492199 180.01268988
O 4 1 2 2.322981566369 121.77337019 180.05713825
H 7 5 4 1.929442768827 124.92493365 359.84202740
C 1 2 3 2.760086936957 117.08349301 179.87502145
H 14 1 2 2.083968459106 107.78268154 359.60915106
H 14 1 2 2.092969365774 110.10341768 120.37115764
H 14 1 2 2.092728114414 110.07039616 238.81830521
H 3 2 1 1.929882373772 116.35448821 179.70993836
---------------------
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 12H basis set group => 3
Atom 13C basis set group => 2
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 12H basis set group => 3
Atom 13C basis set group => 2
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 12H basis set group => 3
Atom 13C basis set group => 2
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 12H basis set group => 3
Atom 13C basis set group => 2
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 12H basis set group => 3
Atom 13C basis set group => 2
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 ... 35857
Total number of primitive shell pairs ... 118941
Primitive shell pairs kept ... 65747
la=0 lb=0: 2976 shell pairs
la=1 lb=0: 7882 shell pairs
la=1 lb=1: 5245 shell pairs
la=2 lb=0: 4052 shell pairs
la=2 lb=1: 5350 shell pairs
la=2 lb=2: 1412 shell pairs
la=3 lb=0: 1976 shell pairs
la=3 lb=1: 2565 shell pairs
la=3 lb=2: 1334 shell pairs
la=3 lb=3: 335 shell pairs
la=4 lb=0: 806 shell pairs
la=4 lb=1: 1048 shell pairs
la=4 lb=2: 550 shell pairs
la=4 lb=3: 264 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 = 53.88
MB left = 4042.12
MB needed = 17.23
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915874133119 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.221e-05
Time for diagonalization ... 0.541 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 ... 0.717 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 ... 95903
Total number of batches ... 1510
Average number of points per batch ... 63
Average number of grid points per atom ... 5328
Grids setup in 1.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 14.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 366.4 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 .... 698.9158741331 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 ( 4.0 sec)
Making the grid ... done ( 0.5 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 3.6 sec)
promolecular density results
# of electrons = 85.998763494
EX = -74.970887385
EC = -2.928808240
EX+EC = -77.899695625
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.4 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 9.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 9.9 sec
Maximum memory used throughout the entire GUESS-calculation: 220.2 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 -601.7911077154360555 0.00e+00 4.62e-04 4.90e-02 2.98e-01 0.700 62.4
2 -601.9604653701692314 -1.69e-01 3.06e-04 3.81e-02 8.28e-02 0.700 58.4
***Turning on AO-DIIS***
3 -602.0063576472441582 -4.59e-02 1.93e-04 2.05e-02 3.64e-02 0.700 58.0
4 -602.0413871852517786 -3.50e-02 4.37e-04 4.89e-02 2.17e-02 0.000 54.8
5 -602.1228283320679111 -8.14e-02 6.79e-05 4.88e-03 9.40e-03 0.000 55.2
6 -602.1236494909703652 -8.21e-04 3.48e-05 2.40e-03 3.39e-03 0.000 50.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -602.1237236814654352 -7.42e-05 1.78e-05 1.61e-03 1.92e-03 48.6
*** Restarting incremental Fock matrix formation ***
8 -602.1237394904499070 -1.58e-05 1.44e-05 9.37e-04 1.45e-04 59.2
9 -602.1237395933708285 -1.03e-07 4.41e-06 3.20e-04 2.02e-04 45.4
10 -602.1237413559879315 -1.76e-06 4.80e-06 2.99e-04 9.48e-05 43.6
11 -602.1237406713689779 6.85e-07 1.14e-06 8.98e-05 1.76e-04 44.9
12 -602.1237417419881695 -1.07e-06 2.42e-06 1.55e-04 5.79e-05 43.0
13 -602.1237419221611162 -1.80e-07 5.78e-07 3.51e-05 8.94e-05 42.8
14 -602.1237417936993097 1.28e-07 1.13e-06 9.01e-05 2.04e-05 42.3
15 -602.1237414277823063 3.66e-07 5.02e-07 3.28e-05 3.51e-05 41.0
16 -602.1237418631269520 -4.35e-07 4.37e-07 4.08e-05 9.02e-06 40.7
17 -602.1237420641602966 -2.01e-07 2.29e-07 2.13e-05 1.42e-05 39.1
18 -602.1237416222897991 4.42e-07 3.44e-07 4.79e-05 1.36e-06 39.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -602.12374172012801 Eh -16384.61999 eV
Components:
Nuclear Repulsion : 698.91587413311936 Eh 19018.46782 eV
Electronic Energy : -1301.03961585324737 Eh -35403.08781 eV
One Electron Energy: -2205.11331097437142 Eh -60004.18375 eV
Two Electron Energy: 904.07369512112405 Eh 24601.09594 eV
Virial components:
Potential Energy : -1201.68465675954758 Eh -32699.50192 eV
Kinetic Energy : 599.56091503941946 Eh 16314.88193 eV
Virial Ratio : 2.00427450591995
DFT components:
N(Alpha) : 43.000031853564 electrons
N(Beta) : 43.000031853564 electrons
N(Total) : 86.000063707129 electrons
E(X) : -76.887523987661 Eh
E(C) : -2.942296493481 Eh
E(XC) : -79.829820481142 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.4187e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.7896e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4408e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9224e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3623e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.7431e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.868366 -513.4343
1 2.0000 -18.865287 -513.3506
2 2.0000 -14.191840 -386.1796
3 2.0000 -14.170169 -385.5899
4 2.0000 -14.164863 -385.4455
5 2.0000 -14.120203 -384.2303
6 2.0000 -10.134304 -275.7684
7 2.0000 -10.109085 -275.0822
8 2.0000 -10.082967 -274.3715
9 2.0000 -10.079091 -274.2660
10 2.0000 -10.043649 -273.3016
11 2.0000 -10.026731 -272.8412
12 2.0000 -1.007625 -27.4189
13 2.0000 -0.983934 -26.7742
14 2.0000 -0.975092 -26.5336
15 2.0000 -0.909172 -24.7398
16 2.0000 -0.875804 -23.8318
17 2.0000 -0.840541 -22.8723
18 2.0000 -0.732486 -19.9319
19 2.0000 -0.675064 -18.3694
20 2.0000 -0.620660 -16.8890
21 2.0000 -0.608955 -16.5705
22 2.0000 -0.595831 -16.2134
23 2.0000 -0.564423 -15.3587
24 2.0000 -0.527976 -14.3670
25 2.0000 -0.482016 -13.1163
26 2.0000 -0.457730 -12.4555
27 2.0000 -0.451096 -12.2750
28 2.0000 -0.428786 -11.6679
29 2.0000 -0.421776 -11.4771
30 2.0000 -0.416732 -11.3398
31 2.0000 -0.395168 -10.7531
32 2.0000 -0.387601 -10.5472
33 2.0000 -0.386241 -10.5102
34 2.0000 -0.358314 -9.7502
35 2.0000 -0.355568 -9.6755
36 2.0000 -0.318581 -8.6690
37 2.0000 -0.280635 -7.6365
38 2.0000 -0.271810 -7.3963
39 2.0000 -0.258495 -7.0340
40 2.0000 -0.247748 -6.7416
41 2.0000 -0.232386 -6.3235
42 2.0000 -0.211979 -5.7682
43 0.0000 -0.075540 -2.0555
44 0.0000 -0.024727 -0.6729
45 0.0000 -0.022235 -0.6050
46 0.0000 -0.017216 -0.4685
47 0.0000 -0.004501 -0.1225
48 0.0000 0.007991 0.2174
49 0.0000 0.018884 0.5139
50 0.0000 0.034156 0.9294
51 0.0000 0.034953 0.9511
52 0.0000 0.052263 1.4222
53 0.0000 0.054506 1.4832
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.261547
1 C : 0.585452
2 N : -0.355450
3 C : 0.471532
4 C : -0.025106
5 C : 0.289285
6 N : -0.249017
7 C : 0.164159
8 N : -0.405141
9 H : 0.122395
10 O : -0.483072
11 O : -0.477510
12 H : 0.251347
13 C : -0.253167
14 H : 0.122459
15 H : 0.137326
16 H : 0.137687
17 H : 0.228369
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.548344 s : 3.548344
pz : 1.497464 p : 3.593270
px : 1.081715
py : 1.014091
dz2 : 0.009186 d : 0.111834
dxz : 0.018855
dyz : 0.019583
dx2y2 : 0.026960
dxy : 0.037251
f0 : 0.001153 f : 0.007519
f+1 : 0.000805
f-1 : 0.000842
f+2 : 0.000612
f-2 : 0.000857
f+3 : 0.001823
f-3 : 0.001426
g0 : 0.000027 g : 0.000580
g+1 : 0.000032
g-1 : 0.000037
g+2 : 0.000041
g-2 : 0.000037
g+3 : 0.000015
g-3 : 0.000091
g+4 : 0.000153
g-4 : 0.000146
1 C s : 3.032361 s : 3.032361
pz : 0.818765 p : 2.179373
px : 0.670351
py : 0.690257
dz2 : 0.016946 d : 0.186066
dxz : 0.054309
dyz : 0.036764
dx2y2 : 0.037434
dxy : 0.040614
f0 : 0.001888 f : 0.015241
f+1 : 0.001166
f-1 : 0.000855
f+2 : 0.002168
f-2 : 0.002422
f+3 : 0.005431
f-3 : 0.001311
g0 : 0.000093 g : 0.001506
g+1 : 0.000132
g-1 : 0.000099
g+2 : 0.000102
g-2 : 0.000110
g+3 : 0.000064
g-3 : 0.000207
g+4 : 0.000381
g-4 : 0.000319
2 N s : 3.477431 s : 3.477431
pz : 1.545649 p : 3.780557
px : 1.062102
py : 1.172806
dz2 : 0.007972 d : 0.090227
dxz : 0.020847
dyz : 0.007321
dx2y2 : 0.038548
dxy : 0.015539
f0 : 0.001097 f : 0.006633
f+1 : 0.001121
f-1 : 0.000877
f+2 : 0.000407
f-2 : 0.000801
f+3 : 0.001196
f-3 : 0.001134
g0 : 0.000026 g : 0.000602
g+1 : 0.000044
g-1 : 0.000019
g+2 : 0.000038
g-2 : 0.000047
g+3 : 0.000017
g-3 : 0.000088
g+4 : 0.000167
g-4 : 0.000156
3 C s : 3.107799 s : 3.107799
pz : 0.810882 p : 2.233916
px : 0.716383
py : 0.706652
dz2 : 0.013854 d : 0.171989
dxz : 0.023225
dyz : 0.052287
dx2y2 : 0.038150
dxy : 0.044472
f0 : 0.001678 f : 0.013421
f+1 : 0.000887
f-1 : 0.001020
f+2 : 0.002059
f-2 : 0.001526
f+3 : 0.004552
f-3 : 0.001699
g0 : 0.000063 g : 0.001343
g+1 : 0.000051
g-1 : 0.000159
g+2 : 0.000086
g-2 : 0.000093
g+3 : 0.000033
g-3 : 0.000197
g+4 : 0.000291
g-4 : 0.000370
4 C s : 3.295546 s : 3.295546
pz : 1.088117 p : 2.639276
px : 0.688141
py : 0.863018
dz2 : 0.008560 d : 0.075790
dxz : 0.037789
dyz : 0.020522
dx2y2 : 0.000254
dxy : 0.008665
f0 : 0.002088 f : 0.013669
f+1 : 0.001460
f-1 : 0.001057
f+2 : 0.001886
f-2 : 0.000939
f+3 : 0.002879
f-3 : 0.003359
g0 : 0.000051 g : 0.000824
g+1 : 0.000066
g-1 : 0.000050
g+2 : 0.000074
g-2 : 0.000036
g+3 : 0.000065
g-3 : 0.000099
g+4 : 0.000186
g-4 : 0.000198
5 C s : 3.119139 s : 3.119139
pz : 0.927407 p : 2.465438
px : 0.709936
py : 0.828094
dz2 : 0.008471 d : 0.110676
dxz : 0.040758
dyz : 0.027508
dx2y2 : -0.001500
dxy : 0.035439
f0 : 0.002079 f : 0.014442
f+1 : 0.001271
f-1 : 0.001016
f+2 : 0.002058
f-2 : 0.001448
f+3 : 0.005054
f-3 : 0.001517
g0 : 0.000064 g : 0.001021
g+1 : 0.000096
g-1 : 0.000066
g+2 : 0.000080
g-2 : 0.000059
g+3 : 0.000032
g-3 : 0.000153
g+4 : 0.000263
g-4 : 0.000208
6 N s : 3.435941 s : 3.435941
pz : 1.461675 p : 3.718037
px : 1.113336
py : 1.143026
dz2 : 0.007187 d : 0.086424
dxz : 0.026197
dyz : 0.010419
dx2y2 : 0.023001
dxy : 0.019621
f0 : 0.001143 f : 0.007955
f+1 : 0.001065
f-1 : 0.001049
f+2 : 0.001003
f-2 : 0.000638
f+3 : 0.001288
f-3 : 0.001769
g0 : 0.000029 g : 0.000660
g+1 : 0.000044
g-1 : 0.000041
g+2 : 0.000050
g-2 : 0.000039
g+3 : 0.000090
g-3 : 0.000016
g+4 : 0.000152
g-4 : 0.000200
7 C s : 3.095692 s : 3.095692
pz : 0.932835 p : 2.602315
px : 0.962146
py : 0.707334
dz2 : 0.006156 d : 0.126088
dxz : 0.014481
dyz : 0.038346
dx2y2 : 0.054244
dxy : 0.012862
f0 : 0.001683 f : 0.010869
f+1 : 0.001238
f-1 : 0.000421
f+2 : 0.000756
f-2 : 0.002098
f+3 : 0.001354
f-3 : 0.003320
g0 : 0.000041 g : 0.000877
g+1 : 0.000049
g-1 : 0.000097
g+2 : 0.000046
g-2 : 0.000074
g+3 : 0.000114
g-3 : 0.000038
g+4 : 0.000205
g-4 : 0.000212
8 N s : 3.632058 s : 3.632058
pz : 1.203444 p : 3.693920
px : 1.041411
py : 1.449066
dz2 : 0.009068 d : 0.070672
dxz : 0.014572
dyz : 0.014105
dx2y2 : 0.011708
dxy : 0.021219
f0 : 0.000985 f : 0.007919
f+1 : 0.000980
f-1 : 0.000698
f+2 : 0.000370
f-2 : 0.001318
f+3 : 0.001704
f-3 : 0.001864
g0 : 0.000040 g : 0.000572
g+1 : 0.000040
g-1 : 0.000050
g+2 : 0.000019
g-2 : 0.000072
g+3 : 0.000043
g-3 : 0.000061
g+4 : 0.000121
g-4 : 0.000126
9 H s : 0.831464 s : 0.831464
pz : 0.016041 p : 0.041638
px : 0.019173
py : 0.006424
dz2 : 0.000599 d : 0.004425
dxz : 0.001203
dyz : 0.000091
dx2y2 : 0.001328
dxy : 0.001205
f0 : 0.000004 f : 0.000078
f+1 : 0.000024
f-1 : 0.000000
f+2 : 0.000005
f-2 : 0.000000
f+3 : 0.000044
f-3 : 0.000000
10 O s : 3.773140 s : 3.773140
pz : 1.480071 p : 4.660407
px : 1.465580
py : 1.714756
dz2 : 0.005969 d : 0.044739
dxz : 0.012099
dyz : 0.003510
dx2y2 : 0.010574
dxy : 0.012587
f0 : 0.000439 f : 0.004410
f+1 : 0.000672
f-1 : 0.000190
f+2 : 0.000412
f-2 : 0.000571
f+3 : 0.000841
f-3 : 0.001284
g0 : 0.000031 g : 0.000376
g+1 : 0.000050
g-1 : 0.000013
g+2 : 0.000026
g-2 : 0.000037
g+3 : 0.000015
g-3 : 0.000058
g+4 : 0.000058
g-4 : 0.000088
11 O s : 3.787203 s : 3.787203
pz : 1.460902 p : 4.641448
px : 1.794788
py : 1.385757
dz2 : 0.005545 d : 0.044223
dxz : 0.000589
dyz : 0.014510
dx2y2 : 0.014980
dxy : 0.008600
f0 : 0.000404 f : 0.004273
f+1 : 0.000049
f-1 : 0.000768
f+2 : 0.000799
f-2 : 0.000049
f+3 : 0.000879
f-3 : 0.001326
g0 : 0.000027 g : 0.000363
g+1 : 0.000001
g-1 : 0.000061
g+2 : 0.000056
g-2 : 0.000008
g+3 : 0.000004
g-3 : 0.000051
g+4 : 0.000094
g-4 : 0.000061
12 H s : 0.683025 s : 0.683025
pz : 0.025712 p : 0.059821
px : 0.014055
py : 0.020054
dz2 : 0.000598 d : 0.005655
dxz : 0.000438
dyz : 0.001884
dx2y2 : 0.001446
dxy : 0.001288
f0 : 0.000016 f : 0.000152
f+1 : 0.000008
f-1 : 0.000039
f+2 : 0.000009
f-2 : 0.000012
f+3 : 0.000069
f-3 : -0.000001
13 C s : 3.244555 s : 3.244555
pz : 1.064526 p : 2.901822
px : 0.872398
py : 0.964898
dz2 : 0.013934 d : 0.099965
dxz : 0.015909
dyz : 0.032282
dx2y2 : 0.011676
dxy : 0.026164
f0 : 0.000829 f : 0.006336
f+1 : 0.000801
f-1 : 0.000507
f+2 : 0.000844
f-2 : 0.001122
f+3 : 0.001456
f-3 : 0.000777
g0 : 0.000041 g : 0.000489
g+1 : 0.000036
g-1 : 0.000074
g+2 : 0.000040
g-2 : 0.000071
g+3 : 0.000015
g-3 : 0.000057
g+4 : 0.000078
g-4 : 0.000078
14 H s : 0.824237 s : 0.824237
pz : 0.015369 p : 0.047422
px : 0.013985
py : 0.018068
dz2 : 0.000602 d : 0.005787
dxz : 0.001035
dyz : 0.000910
dx2y2 : 0.001716
dxy : 0.001523
f0 : 0.000007 f : 0.000095
f+1 : 0.000013
f-1 : 0.000010
f+2 : 0.000001
f-2 : 0.000012
f+3 : 0.000010
f-3 : 0.000041
15 H s : 0.819698 s : 0.819698
pz : 0.014323 p : 0.037895
px : 0.011393
py : 0.012178
dz2 : 0.001570 d : 0.004991
dxz : 0.000706
dyz : 0.001123
dx2y2 : 0.000592
dxy : 0.001000
f0 : 0.000003 f : 0.000090
f+1 : 0.000001
f-1 : 0.000042
f+2 : 0.000032
f-2 : 0.000005
f+3 : 0.000003
f-3 : 0.000004
16 H s : 0.819368 s : 0.819368
pz : 0.012377 p : 0.037867
px : 0.012969
py : 0.012521
dz2 : 0.001489 d : 0.004988
dxz : 0.001065
dyz : 0.001254
dx2y2 : 0.000398
dxy : 0.000783
f0 : 0.000005 f : 0.000090
f+1 : 0.000004
f-1 : 0.000056
f+2 : 0.000013
f-2 : 0.000008
f+3 : 0.000002
f-3 : 0.000001
17 H s : 0.701489 s : 0.701489
pz : 0.026202 p : 0.063640
px : 0.012291
py : 0.025147
dz2 : 0.000571 d : 0.006340
dxz : 0.000144
dyz : 0.002553
dx2y2 : 0.001289
dxy : 0.001783
f0 : 0.000014 f : 0.000163
f+1 : 0.000001
f-1 : 0.000052
f+2 : 0.000019
f-2 : 0.000001
f+3 : 0.000007
f-3 : 0.000069
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.226860
1 C : -0.566100
2 N : 0.442413
3 C : -0.509113
4 C : -0.126753
5 C : -0.289010
6 N : 0.443478
7 C : -0.080825
8 N : 0.230864
9 H : -0.065504
10 O : 0.246535
11 O : 0.238960
12 H : -0.120554
13 C : 0.213721
14 H : -0.065973
15 H : -0.047463
16 H : -0.047660
17 H : -0.123874
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.724184 s : 2.724184
pz : 1.230696 p : 3.457576
px : 1.112253
py : 1.114626
dz2 : 0.051434 d : 0.543037
dxz : 0.078130
dyz : 0.082010
dx2y2 : 0.174280
dxy : 0.157183
f0 : 0.004102 f : 0.045659
f+1 : 0.003184
f-1 : 0.003703
f+2 : 0.004593
f-2 : 0.006768
f+3 : 0.016530
f-3 : 0.006779
g0 : 0.000159 g : 0.002684
g+1 : 0.000248
g-1 : 0.000303
g+2 : 0.000262
g-2 : 0.000285
g+3 : 0.000163
g-3 : 0.000272
g+4 : 0.000498
g-4 : 0.000492
1 C s : 2.532159 s : 2.532159
pz : 0.747102 p : 2.599687
px : 0.962122
py : 0.890464
dz2 : 0.109758 d : 1.228090
dxz : 0.216475
dyz : 0.167059
dx2y2 : 0.376406
dxy : 0.358393
f0 : 0.010404 f : 0.191507
f+1 : 0.015156
f-1 : 0.011062
f+2 : 0.024809
f-2 : 0.028053
f+3 : 0.065494
f-3 : 0.036528
g0 : 0.001279 g : 0.014656
g+1 : 0.001903
g-1 : 0.001261
g+2 : 0.001504
g-2 : 0.001589
g+3 : 0.000735
g-3 : 0.001271
g+4 : 0.002853
g-4 : 0.002261
2 N s : 2.669120 s : 2.669120
pz : 1.212398 p : 3.417087
px : 1.107098
py : 1.097592
dz2 : 0.042717 d : 0.429520
dxz : 0.086487
dyz : 0.026465
dx2y2 : 0.151053
dxy : 0.122798
f0 : 0.003309 f : 0.039224
f+1 : 0.004097
f-1 : 0.003231
f+2 : 0.003024
f-2 : 0.006121
f+3 : 0.012062
f-3 : 0.007379
g0 : 0.000195 g : 0.002635
g+1 : 0.000317
g-1 : 0.000180
g+2 : 0.000363
g-2 : 0.000294
g+3 : 0.000120
g-3 : 0.000315
g+4 : 0.000553
g-4 : 0.000297
3 C s : 2.545938 s : 2.545938
pz : 0.735932 p : 2.639435
px : 0.894846
py : 1.008657
dz2 : 0.096879 d : 1.145261
dxz : 0.115515
dyz : 0.229997
dx2y2 : 0.291477
dxy : 0.411394
f0 : 0.009297 f : 0.165392
f+1 : 0.007938
f-1 : 0.015796
f+2 : 0.026047
f-2 : 0.015683
f+3 : 0.058816
f-3 : 0.031815
g0 : 0.000841 g : 0.013088
g+1 : 0.000589
g-1 : 0.002312
g+2 : 0.001345
g-2 : 0.001343
g+3 : 0.000330
g-3 : 0.001158
g+4 : 0.002109
g-4 : 0.003061
4 C s : 2.525220 s : 2.525220
pz : 0.879609 p : 2.748284
px : 0.889489
py : 0.979186
dz2 : 0.078835 d : 0.744159
dxz : 0.132364
dyz : 0.092115
dx2y2 : 0.230703
dxy : 0.210142
f0 : 0.007066 f : 0.103068
f+1 : 0.010263
f-1 : 0.005859
f+2 : 0.019880
f-2 : 0.007163
f+3 : 0.029509
f-3 : 0.023329
g0 : 0.000463 g : 0.006021
g+1 : 0.000729
g-1 : 0.000426
g+2 : 0.000776
g-2 : 0.000398
g+3 : 0.000532
g-3 : 0.000367
g+4 : 0.001064
g-4 : 0.001265
5 C s : 2.518746 s : 2.518746
pz : 0.792853 p : 2.670279
px : 0.912172
py : 0.965254
dz2 : 0.091803 d : 0.957291
dxz : 0.177366
dyz : 0.132064
dx2y2 : 0.269678
dxy : 0.286380
f0 : 0.007770 f : 0.134550
f+1 : 0.012660
f-1 : 0.007426
f+2 : 0.020587
f-2 : 0.016602
f+3 : 0.046452
f-3 : 0.023053
g0 : 0.000635 g : 0.008145
g+1 : 0.001096
g-1 : 0.000665
g+2 : 0.000900
g-2 : 0.000846
g+3 : 0.000362
g-3 : 0.000668
g+4 : 0.001656
g-4 : 0.001317
6 N s : 2.667694 s : 2.667694
pz : 1.153443 p : 3.360258
px : 1.090744
py : 1.116071
dz2 : 0.041440 d : 0.478945
dxz : 0.097740
dyz : 0.047841
dx2y2 : 0.139227
dxy : 0.152696
f0 : 0.002718 f : 0.046674
f+1 : 0.003818
f-1 : 0.003506
f+2 : 0.008056
f-2 : 0.005166
f+3 : 0.007674
f-3 : 0.015736
g0 : 0.000162 g : 0.002952
g+1 : 0.000339
g-1 : 0.000324
g+2 : 0.000412
g-2 : 0.000286
g+3 : 0.000204
g-3 : 0.000165
g+4 : 0.000546
g-4 : 0.000514
7 C s : 2.549552 s : 2.549552
pz : 0.780569 p : 2.642915
px : 0.966571
py : 0.895776
dz2 : 0.067473 d : 0.765729
dxz : 0.053240
dyz : 0.161751
dx2y2 : 0.288389
dxy : 0.194876
f0 : 0.006786 f : 0.115404
f+1 : 0.007498
f-1 : 0.008951
f+2 : 0.007139
f-2 : 0.023134
f+3 : 0.028504
f-3 : 0.033392
g0 : 0.000466 g : 0.007224
g+1 : 0.000441
g-1 : 0.001201
g+2 : 0.000643
g-2 : 0.000996
g+3 : 0.000585
g-3 : 0.000282
g+4 : 0.001212
g-4 : 0.001400
8 N s : 2.880747 s : 2.880747
pz : 1.045776 p : 3.480097
px : 1.093168
py : 1.341153
dz2 : 0.037966 d : 0.358939
dxz : 0.078296
dyz : 0.028176
dx2y2 : 0.100040
dxy : 0.114460
f0 : 0.002780 f : 0.046725
f+1 : 0.003228
f-1 : 0.003158
f+2 : 0.002497
f-2 : 0.009480
f+3 : 0.013745
f-3 : 0.011836
g0 : 0.000202 g : 0.002629
g+1 : 0.000334
g-1 : 0.000141
g+2 : 0.000135
g-2 : 0.000300
g+3 : 0.000216
g-3 : 0.000210
g+4 : 0.000544
g-4 : 0.000548
9 H s : 0.787825 s : 0.787825
pz : 0.065172 p : 0.216240
px : 0.111836
py : 0.039232
dz2 : 0.006183 d : 0.059774
dxz : 0.019190
dyz : 0.000928
dx2y2 : 0.016850
dxy : 0.016624
f0 : 0.000183 f : 0.001666
f+1 : 0.000258
f-1 : 0.000026
f+2 : 0.000338
f-2 : 0.000061
f+3 : 0.000390
f-3 : 0.000411
10 O s : 3.235404 s : 3.235404
pz : 1.348913 p : 4.346232
px : 1.472445
py : 1.524875
dz2 : 0.017892 d : 0.151038
dxz : 0.032694
dyz : 0.009008
dx2y2 : 0.045732
dxy : 0.045712
f0 : 0.001661 f : 0.018923
f+1 : 0.002507
f-1 : 0.000776
f+2 : 0.001756
f-2 : 0.002311
f+3 : 0.005379
f-3 : 0.004533
g0 : 0.000126 g : 0.001867
g+1 : 0.000198
g-1 : 0.000055
g+2 : 0.000118
g-2 : 0.000159
g+3 : 0.000111
g-3 : 0.000251
g+4 : 0.000461
g-4 : 0.000387
11 O s : 3.240242 s : 3.240242
pz : 1.324396 p : 4.349376
px : 1.553567
py : 1.471413
dz2 : 0.016379 d : 0.150831
dxz : 0.001513
dyz : 0.036328
dx2y2 : 0.047073
dxy : 0.049537
f0 : 0.001623 f : 0.018777
f+1 : 0.000357
f-1 : 0.002716
f+2 : 0.003029
f-2 : 0.000286
f+3 : 0.006202
f-3 : 0.004563
g0 : 0.000099 g : 0.001815
g+1 : 0.000006
g-1 : 0.000247
g+2 : 0.000209
g-2 : 0.000067
g+3 : 0.000043
g-3 : 0.000214
g+4 : 0.000386
g-4 : 0.000544
12 H s : 0.677361 s : 0.677361
pz : 0.104823 p : 0.323778
px : 0.078106
py : 0.140849
dz2 : 0.011241 d : 0.114339
dxz : 0.007742
dyz : 0.034568
dx2y2 : 0.030492
dxy : 0.030295
f0 : 0.000622 f : 0.005077
f+1 : 0.000205
f-1 : 0.000678
f+2 : 0.000570
f-2 : 0.000707
f+3 : 0.001021
f-3 : 0.001274
13 C s : 2.488090 s : 2.488090
pz : 0.964741 p : 2.729035
px : 0.850111
py : 0.914184
dz2 : 0.073959 d : 0.497391
dxz : 0.065643
dyz : 0.131936
dx2y2 : 0.083970
dxy : 0.141883
f0 : 0.006903 f : 0.069234
f+1 : 0.008715
f-1 : 0.009094
f+2 : 0.008017
f-2 : 0.009658
f+3 : 0.011899
f-3 : 0.014948
g0 : 0.000158 g : 0.002529
g+1 : 0.000344
g-1 : 0.000152
g+2 : 0.000263
g-2 : 0.000243
g+3 : 0.000056
g-3 : 0.000364
g+4 : 0.000481
g-4 : 0.000467
14 H s : 0.741789 s : 0.741789
pz : 0.068219 p : 0.257352
px : 0.083585
py : 0.105548
dz2 : 0.006843 d : 0.065167
dxz : 0.012801
dyz : 0.010057
dx2y2 : 0.019200
dxy : 0.016265
f0 : 0.000185 f : 0.001665
f+1 : 0.000187
f-1 : 0.000128
f+2 : 0.000062
f-2 : 0.000354
f+3 : 0.000428
f-3 : 0.000321
15 H s : 0.754685 s : 0.754685
pz : 0.092923 p : 0.228540
px : 0.053576
py : 0.082041
dz2 : 0.020007 d : 0.062610
dxz : 0.009242
dyz : 0.015172
dx2y2 : 0.007497
dxy : 0.010692
f0 : 0.000356 f : 0.001627
f+1 : 0.000069
f-1 : 0.000408
f+2 : 0.000282
f-2 : 0.000302
f+3 : 0.000138
f-3 : 0.000072
16 H s : 0.754554 s : 0.754554
pz : 0.102202 p : 0.228823
px : 0.054151
py : 0.072470
dz2 : 0.019934 d : 0.062654
dxz : 0.013578
dyz : 0.016952
dx2y2 : 0.005115
dxy : 0.007075
f0 : 0.000421 f : 0.001628
f+1 : 0.000209
f-1 : 0.000369
f+2 : 0.000236
f-2 : 0.000300
f+3 : 0.000057
f-3 : 0.000037
17 H s : 0.671692 s : 0.671692
pz : 0.106143 p : 0.327998
px : 0.061371
py : 0.160484
dz2 : 0.010701 d : 0.118978
dxz : 0.001073
dyz : 0.044044
dx2y2 : 0.030125
dxy : 0.033036
f0 : 0.000710 f : 0.005206
f+1 : 0.000083
f-1 : 0.000735
f+2 : 0.001238
f-2 : 0.000100
f+3 : 0.001286
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 7.2615 7.0000 -0.2615 3.2295 3.2295 0.0000
1 C 5.4145 6.0000 0.5855 4.0385 4.0385 0.0000
2 N 7.3554 7.0000 -0.3554 3.1678 3.1678 0.0000
3 C 5.5285 6.0000 0.4715 3.9552 3.9552 -0.0000
4 C 6.0251 6.0000 -0.0251 3.5759 3.5759 -0.0000
5 C 5.7107 6.0000 0.2893 3.9078 3.9078 -0.0000
6 N 7.2490 7.0000 -0.2490 3.2651 3.2651 0.0000
7 C 5.8358 6.0000 0.1642 4.0251 4.0251 -0.0000
8 N 7.4051 7.0000 -0.4051 2.9847 2.9847 0.0000
9 H 0.8776 1.0000 0.1224 1.0188 1.0188 -0.0000
10 O 8.4831 8.0000 -0.4831 2.0838 2.0838 0.0000
11 O 8.4775 8.0000 -0.4775 2.0790 2.0790 -0.0000
12 H 0.7487 1.0000 0.2513 0.9889 0.9889 0.0000
13 C 6.2532 6.0000 -0.2532 3.9604 3.9604 -0.0000
14 H 0.8775 1.0000 0.1225 1.0179 1.0179 0.0000
15 H 0.8627 1.0000 0.1373 0.9922 0.9922 0.0000
16 H 0.8623 1.0000 0.1377 0.9922 0.9922 0.0000
17 H 0.7716 1.0000 0.2284 1.0301 1.0301 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0477 B( 0-N , 3-C ) : 1.0186 B( 0-N , 13-C ) : 1.0249
B( 1-C , 2-N ) : 1.0882 B( 1-C , 10-O ) : 1.8807 B( 2-N , 5-C ) : 1.0649
B( 2-N , 17-H ) : 0.9564 B( 3-C , 4-C ) : 1.0796 B( 3-C , 11-O ) : 1.8636
B( 4-C , 5-C ) : 1.4110 B( 4-C , 6-N ) : 1.0192 B( 5-C , 8-N ) : 1.3351
B( 6-N , 7-C ) : 1.2706 B( 6-N , 12-H ) : 0.9246 B( 7-C , 8-N ) : 1.5442
B( 7-C , 9-H ) : 0.9911 B( 13-C , 14-H ) : 0.9756 B( 13-C , 15-H ) : 0.9544
B( 13-C , 16-H ) : 0.9544
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 15 min 7 sec
Total time .... 907.082 sec
Sum of individual times .... 870.740 sec ( 96.0%)
SCF preparation .... 0.459 sec ( 0.1%)
Fock matrix formation .... 852.565 sec ( 94.0%)
Startup .... 0.096 sec ( 0.0% of F)
Split-RI-J .... 563.534 sec ( 66.1% of F)
XC integration .... 322.709 sec ( 37.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 23.321 sec ( 7.2% of XC)
Density eval. .... 127.876 sec ( 39.6% of XC)
XC-Functional eval. .... 2.350 sec ( 0.7% of XC)
XC-Potential eval. .... 166.731 sec ( 51.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.841 sec ( 0.1%)
Total Energy calculation .... 1.137 sec ( 0.1%)
Population analysis .... 0.427 sec ( 0.0%)
Orbital Transformation .... 1.585 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 7.883 sec ( 0.9%)
SOSCF solution .... 5.843 sec ( 0.6%)
Finished LeanSCF after 907.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 402.2 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 ... ( 0.3595, 0.1164, -0.1579)
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 ( 0.8 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (342.0 sec)
DFT XC-terms ... done (418.4 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 ( 0.4 sec)
Recalculating density on grid ... done ( 9.0 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done ( 91.6 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (863.5 sec)
Property integrals calculated in 863.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 514.6 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -602.123741720128
------------------------- --------------------
------------------------------------------------------------------------------
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 ... 0.359494 0.116394 -0.157859
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 = 1.3779e-01 ( 21.6 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.9487e-03 ( 21.2 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.6424e-05 ( 21.0 sec 3/ 3 done)
CP-SCF equations solved in 63.7 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 276.8 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 ... 0.359494 0.116394 -0.157859
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 : -602.1237417201280095 Eh
Basis : AO
X Y Z
Electronic contribution: -3.433509804 -2.697313546 0.341137725
Nuclear contribution : 2.069527950 2.846171248 -0.079125447
-----------------------------------------
Total Dipole Moment : -1.363981854 0.148857702 0.262012277
-----------------------------------------
Magnitude (a.u.) : 1.396873490
Magnitude (Debye) : 3.550570243
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.056897 0.029458 0.019481
Rotational constants in MHz : 1705.716645 883.138058 584.037836
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.342405 0.386269 0.000177
x,y,z [Debye]: 3.412123 0.981817 0.000449
Dipole moment calculation done in 0.3 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 34.8 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) :
331.102 1.013 -8.247
-3.424 332.368 4.940
-8.448 4.467 288.675
Paramagnetic contribution to the shielding tensor (ppm):
-289.130 -40.700 20.936
-45.709 -297.107 -6.334
20.074 -7.483 -156.225
Total shielding tensor (ppm):
41.972 -39.687 12.689
-49.133 35.261 -1.395
11.626 -3.016 132.450
Diagonalized sT*s matrix:
sDSO 330.738 334.738 286.670 iso= 317.382
sPSO -336.622 -254.032 -151.808 iso= -247.487
--------------- --------------- ---------------
Total -5.884 80.706 134.861 iso= 69.894
Orientation:
X 0.6364951 -0.7509685 0.1758419
Y 0.7704588 0.6295949 -0.1000178
Z -0.0355989 0.1991398 0.9793243
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.583 0.327 -8.578
-3.033 254.712 4.789
-8.824 3.885 217.925
Paramagnetic contribution to the shielding tensor (ppm):
-217.879 -49.583 7.609
-42.240 -286.691 -6.809
8.359 -5.292 -150.864
Total shielding tensor (ppm):
44.704 -49.256 -0.969
-45.273 -31.978 -2.020
-0.465 -1.406 67.062
Diagonalized sT*s matrix:
sDSO 255.971 219.389 259.860 iso= 245.073
sPSO -307.589 -152.513 -195.331 iso= -218.478
--------------- --------------- ---------------
Total -51.618 66.876 64.529 iso= 26.596
Orientation:
X -0.5618642 -0.0472757 0.8258775
Y -0.8270821 0.0509469 -0.5597674
Z 0.0156125 0.9975818 0.0677262
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
340.283 -2.376 -5.248
-4.010 326.544 2.258
-5.397 2.212 313.785
Paramagnetic contribution to the shielding tensor (ppm):
-207.786 32.430 10.294
32.978 -259.194 -15.494
10.268 -15.475 -173.177
Total shielding tensor (ppm):
132.497 30.054 5.046
28.969 67.349 -13.237
4.871 -13.262 140.608
Diagonalized sT*s matrix:
sDSO 331.342 312.577 336.692 iso= 326.871
sPSO -277.674 -169.687 -192.796 iso= -213.386
--------------- --------------- ---------------
Total 53.668 142.890 143.896 iso= 113.485
Orientation:
X 0.3574979 0.1870038 0.9149999
Y -0.9200190 -0.0978580 0.3794587
Z -0.1605003 0.9774730 -0.1370630
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.751 -0.789 -5.468
0.106 267.115 4.059
-5.486 4.290 228.232
Paramagnetic contribution to the shielding tensor (ppm):
-315.375 4.603 30.859
8.560 -217.219 -8.595
31.350 -7.849 -154.043
Total shielding tensor (ppm):
-58.624 3.814 25.391
8.667 49.896 -4.536
25.863 -3.559 74.189
Diagonalized sT*s matrix:
sDSO 267.640 257.646 226.811 iso= 250.699
sPSO -220.985 -318.081 -147.571 iso= -228.879
--------------- --------------- ---------------
Total 46.655 -60.434 79.240 iso= 21.820
Orientation:
X -0.0932084 0.9797737 0.1770756
Y 0.9890106 0.1116107 -0.0969591
Z 0.1147615 -0.1660923 0.9794096
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.833 2.575 -4.167
4.552 259.694 1.464
-3.871 1.312 242.928
Paramagnetic contribution to the shielding tensor (ppm):
-237.311 0.908 23.073
-5.508 -212.648 -9.953
22.296 -10.780 -116.141
Total shielding tensor (ppm):
28.523 3.484 18.906
-0.957 47.046 -8.489
18.425 -9.468 126.787
Diagonalized sT*s matrix:
sDSO 265.798 260.636 242.022 iso= 256.152
sPSO -241.058 -214.115 -110.927 iso= -188.700
--------------- --------------- ---------------
Total 24.740 46.521 131.095 iso= 67.452
Orientation:
X -0.9773019 0.1166791 0.1768246
Y 0.0996362 0.9897405 -0.1024030
Z 0.1869588 0.0824605 0.9789007
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.423 -0.904 -5.173
-2.965 253.998 1.646
-5.687 1.813 239.033
Paramagnetic contribution to the shielding tensor (ppm):
-294.204 26.858 32.181
-2.090 -241.371 -10.644
29.565 -16.435 -136.811
Total shielding tensor (ppm):
-26.782 25.954 27.007
-5.055 12.627 -8.997
23.878 -14.622 102.222
Diagonalized sT*s matrix:
sDSO 258.767 263.765 237.921 iso= 253.484
sPSO -255.447 -287.064 -129.875 iso= -224.129
--------------- --------------- ---------------
Total 3.320 -23.299 108.046 iso= 29.356
Orientation:
X 0.6946631 -0.6970990 0.1774715
Y 0.7175161 0.6890221 -0.1020744
Z -0.0511258 0.1982460 0.9788180
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
332.702 -0.405 -1.822
3.047 331.203 0.479
-1.400 1.045 323.721
Paramagnetic contribution to the shielding tensor (ppm):
-275.989 56.770 28.165
56.420 -283.671 -23.891
28.028 -23.766 -160.571
Total shielding tensor (ppm):
56.713 56.365 26.343
59.467 47.533 -23.412
26.628 -22.721 163.151
Diagonalized sT*s matrix:
sDSO 330.932 333.372 323.323 iso= 329.209
sPSO -343.803 -223.411 -153.016 iso= -240.077
--------------- --------------- ---------------
Total -12.871 109.961 170.307 iso= 89.132
Orientation:
X -0.6581624 0.7317963 0.1769081
Y 0.7276414 0.6786183 -0.1000756
Z 0.1932880 -0.0628597 0.9791263
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
258.514 -1.459 -2.425
1.008 268.145 2.126
-2.077 2.565 246.573
Paramagnetic contribution to the shielding tensor (ppm):
-266.459 -36.406 19.451
-14.251 -238.887 -7.865
21.596 -3.847 -142.340
Total shielding tensor (ppm):
-7.945 -37.865 17.026
-13.242 29.258 -5.739
19.519 -1.282 104.232
Diagonalized sT*s matrix:
sDSO 258.971 268.329 245.931 iso= 257.744
sPSO -268.246 -241.403 -138.037 iso= -215.895
--------------- --------------- ---------------
Total -9.274 26.926 107.894 iso= 41.848
Orientation:
X -0.9831502 0.0475953 0.1764948
Y 0.0299740 0.9944149 -0.1011958
Z 0.1803255 0.0942005 0.9790858
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
349.010 -3.820 -2.657
-11.970 324.426 0.580
-3.757 -0.517 335.787
Paramagnetic contribution to the shielding tensor (ppm):
-522.433 4.322 72.737
34.624 -376.425 -32.351
76.162 -27.045 -136.661
Total shielding tensor (ppm):
-173.423 0.502 70.080
22.654 -51.999 -31.771
72.406 -27.563 199.126
Diagonalized sT*s matrix:
sDSO 323.206 350.767 335.250 iso= 336.408
sPSO -376.168 -539.137 -120.214 iso= -345.173
--------------- --------------- ---------------
Total -52.962 -188.370 215.036 iso= -8.765
Orientation:
X -0.0940417 0.9797508 -0.1767615
Y -0.9919486 -0.0770847 0.1004787
Z -0.0848185 -0.1847875 -0.9791115
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
42.107 2.092 -4.513
2.465 25.906 0.853
-4.785 0.842 15.018
Paramagnetic contribution to the shielding tensor (ppm):
-15.976 -0.239 3.591
-2.117 -0.740 -0.380
3.714 -0.636 5.189
Total shielding tensor (ppm):
26.131 1.853 -0.922
0.347 25.166 0.473
-1.071 0.206 20.207
Diagonalized sT*s matrix:
sDSO 14.117 28.876 40.037 iso= 27.677
sPSO 5.874 -4.278 -13.123 iso= -3.842
--------------- --------------- ---------------
Total 19.991 24.598 26.915 iso= 23.835
Orientation:
X 0.1771557 -0.5071225 -0.8434706
Y -0.1017730 0.8429923 -0.5282105
Z 0.9789066 0.1794181 0.0977295
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
416.768 -9.682 -8.427
-11.575 403.630 5.025
-8.115 4.448 381.094
Paramagnetic contribution to the shielding tensor (ppm):
-555.430 32.954 87.773
46.202 -515.091 -51.957
89.332 -49.979 -115.614
Total shielding tensor (ppm):
-138.662 23.272 79.346
34.627 -111.461 -46.932
81.217 -45.531 265.480
Diagonalized sT*s matrix:
sDSO 397.720 424.757 379.015 iso= 400.497
sPSO -490.867 -601.150 -94.118 iso= -395.379
--------------- --------------- ---------------
Total -93.147 -176.393 284.897 iso= 5.119
Orientation:
X 0.5082502 -0.8417603 0.1819926
Y 0.8612034 0.4975582 -0.1037518
Z -0.0032178 0.2094646 0.9778109
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
394.414 -2.313 -2.118
2.433 425.496 3.142
-1.619 4.745 384.719
Paramagnetic contribution to the shielding tensor (ppm):
-528.689 21.644 89.224
21.767 -788.267 -78.780
89.015 -78.801 -73.785
Total shielding tensor (ppm):
-134.275 19.331 87.106
24.200 -362.771 -75.638
87.396 -74.056 310.934
Diagonalized sT*s matrix:
sDSO 395.342 384.016 425.271 iso= 401.543
sPSO -540.642 -49.692 -800.406 iso= -463.580
--------------- --------------- ---------------
Total -145.301 334.323 -375.134 iso= -62.037
Orientation:
X 0.9743378 0.1785733 -0.1370308
Y 0.1578666 -0.1081756 0.9815173
Z -0.1604494 0.9779620 0.1335904
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.651 -8.541 -1.997
-6.825 40.441 2.903
-2.028 3.428 23.137
Paramagnetic contribution to the shielding tensor (ppm):
-6.662 7.538 0.789
5.874 -13.685 -1.706
0.838 -2.213 -5.912
Total shielding tensor (ppm):
22.989 -1.004 -1.208
-0.952 26.756 1.197
-1.190 1.215 17.226
Diagonalized sT*s matrix:
sDSO 22.469 26.551 44.209 iso= 31.076
sPSO -5.585 -3.675 -16.998 iso= -8.753
--------------- --------------- ---------------
Total 16.884 22.876 27.211 iso= 22.324
Orientation:
X 0.1760989 -0.9488554 0.2620357
Y -0.1020970 -0.2823656 -0.9538584
Z 0.9790635 0.1412203 -0.1465996
--------------
Nucleus 13C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.465 9.978 -4.035
3.177 245.099 0.592
-4.241 -0.331 232.065
Paramagnetic contribution to the shielding tensor (ppm):
-99.640 12.705 5.503
17.855 -104.298 -5.476
5.522 -4.797 -81.055
Total shielding tensor (ppm):
156.826 22.682 1.467
21.032 140.801 -4.884
1.282 -5.129 151.011
Diagonalized sT*s matrix:
sDSO 243.159 231.270 259.200 iso= 244.543
sPSO -118.534 -79.497 -86.962 iso= -94.997
--------------- --------------- ---------------
Total 124.625 151.774 172.239 iso= 149.546
Orientation:
X -0.5598021 0.1733078 -0.8102999
Y 0.8081993 -0.1015934 -0.5800798
Z 0.1828535 0.9796138 0.0831950
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.608 -0.835 -2.947
-4.984 27.065 1.338
-3.102 0.667 22.513
Paramagnetic contribution to the shielding tensor (ppm):
-7.055 -0.384 1.395
4.924 1.500 -0.599
1.692 0.289 -0.802
Total shielding tensor (ppm):
29.553 -1.218 -1.552
-0.059 28.565 0.740
-1.410 0.956 21.711
Diagonalized sT*s matrix:
sDSO 21.861 26.705 37.621 iso= 28.729
sPSO -0.492 1.548 -7.413 iso= -2.119
--------------- --------------- ---------------
Total 21.368 28.253 30.208 iso= 26.610
Orientation:
X 0.1697677 -0.4616589 0.8706607
Y -0.1003327 -0.8869914 -0.4507545
Z 0.9803633 -0.0108322 -0.1969020
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
23.758 2.537 -2.319
5.380 30.364 -8.853
-3.465 -8.818 27.893
Paramagnetic contribution to the shielding tensor (ppm):
3.054 -0.525 0.973
-4.029 -1.086 4.910
1.743 3.266 0.858
Total shielding tensor (ppm):
26.812 2.012 -1.346
1.352 29.278 -3.943
-1.722 -5.552 28.751
Diagonalized sT*s matrix:
sDSO 20.198 22.276 39.541 iso= 27.339
sPSO 4.063 3.859 -5.096 iso= 0.942
--------------- --------------- ---------------
Total 24.261 26.135 34.446 iso= 28.280
Orientation:
X -0.0264096 0.9584447 -0.2840532
Y 0.6804859 -0.1909165 -0.7074530
Z 0.7322851 0.2119777 0.6471661
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.775 4.820 3.544
7.042 27.472 6.402
5.725 7.631 28.339
Paramagnetic contribution to the shielding tensor (ppm):
1.464 -1.421 -1.154
-4.868 0.115 -3.219
-3.166 -3.170 0.663
Total shielding tensor (ppm):
28.239 3.399 2.390
2.175 27.587 3.183
2.559 4.460 29.002
Diagonalized sT*s matrix:
sDSO 20.462 22.797 39.327 iso= 27.529
sPSO 3.809 3.366 -4.932 iso= 0.747
--------------- --------------- ---------------
Total 24.271 26.162 34.395 iso= 28.276
Orientation:
X -0.2482856 -0.8233981 0.5102645
Y 0.8043395 0.1182998 0.5822740
Z -0.5398075 0.5549961 0.6329195
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.860 -2.035 -1.216
-2.999 43.400 2.954
-1.316 2.553 24.041
Paramagnetic contribution to the shielding tensor (ppm):
-4.603 2.541 0.230
2.707 -14.870 -1.840
0.241 -1.553 -5.254
Total shielding tensor (ppm):
24.257 0.506 -0.986
-0.292 28.529 1.114
-1.075 1.000 18.787
Diagonalized sT*s matrix:
sDSO 23.494 28.998 43.808 iso= 32.100
sPSO -5.007 -4.554 -15.166 iso= -8.242
--------------- --------------- ---------------
Total 18.487 24.444 28.642 iso= 23.858
Orientation:
X 0.1767075 -0.9842270 0.0084596
Y -0.1045915 -0.0273231 -0.9941399
Z 0.9786905 0.1747872 -0.1077700
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 69.894 97.450
1 C 26.596 56.900
2 N 113.485 45.617
3 C 21.820 86.129
4 C 67.452 95.464
5 C 29.356 118.036
6 N 89.132 121.762
7 C 41.848 99.068
8 N -8.765 335.702
9 H 23.835 4.620
10 O 5.119 419.667
11 O -62.037 -469.646
12 H 22.324 7.331
13 C 149.546 34.039
14 H 26.610 5.397
15 H 28.280 9.248
16 H 28.276 9.178
17 H 23.858 7.177
NMR shielding tensor and spin rotation calculation done in 34.9 sec
Maximum memory used throughout the entire PROP-calculation: 238.0 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_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 ... 1901.086 sec (= 31.685 min)
Startup calculation ... 14.983 sec (= 0.250 min) 0.8 %
SCF iterations ... 917.175 sec (= 15.286 min) 48.2 %
Property integrals ... 865.070 sec (= 14.418 min) 45.5 %
SCF Response ... 67.501 sec (= 1.125 min) 3.6 %
Property calculations ... 36.355 sec (= 0.606 min) 1.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 31 minutes 41 seconds 735 msec
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