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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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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: Fri Apr 17 11:31:29 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 32260
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine
***********************************
***************************************
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 1.533694 0.655116 -0.071051
C 1.702756 -0.746988 -0.139393
N 0.541795 -1.526845 -0.076998
C 0.308774 1.373874 0.053624
C -0.806898 0.468047 0.122423
C -0.687636 -0.920489 0.051777
N -2.169234 0.706600 0.236542
C -2.764138 -0.523119 0.231776
N -1.900053 -1.534472 0.118778
C 0.679145 -2.974993 -0.150886
O 2.812335 -1.256406 -0.249935
O 0.262550 2.605642 0.090683
C -2.803085 2.005517 0.385561
C 2.768824 1.429726 -0.145431
H -3.854121 -0.631890 0.312058
H 1.177107 -3.267028 -1.096154
H -0.334166 -3.411021 -0.100588
H 1.298785 -3.348278 0.688178
H -2.366726 2.719109 -0.336982
H -2.636424 2.410856 1.403853
H -3.889012 1.898589 0.206516
H 3.294851 1.228389 -1.099099
H 3.450034 1.147481 0.680650
H 2.489441 2.495283 -0.074600
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.898262 1.237990 -0.134267
1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415
2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505
3 C 6.0000 0 12.011 0.583498 2.596246 0.101335
4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346
5 C 6.0000 0 12.011 -1.299444 -1.739472 0.097844
6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000
7 C 6.0000 0 12.011 -5.223464 -0.988552 0.437993
8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224458
9 C 6.0000 0 12.011 1.283398 -5.621922 -0.285133
10 O 8.0000 0 15.999 5.314543 -2.374263 -0.472309
11 O 8.0000 0 15.999 0.496148 4.923950 0.171366
12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605
13 C 6.0000 0 12.011 5.232319 2.701791 -0.274825
14 H 1.0000 0 1.008 -7.283233 -1.194099 0.589704
15 H 1.0000 0 1.008 2.224410 -6.173788 -2.071431
16 H 1.0000 0 1.008 -0.631482 -6.445896 -0.190084
17 H 1.0000 0 1.008 2.454348 -6.327328 1.300468
18 H 1.0000 0 1.008 -4.472464 5.138371 -0.636804
19 H 1.0000 0 1.008 -4.982119 4.555858 2.652898
20 H 1.0000 0 1.008 -7.349168 3.587813 0.390259
21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996
22 H 1.0000 0 1.008 6.519619 2.168425 1.286242
23 H 1.0000 0 1.008 4.704362 4.715401 -0.140974
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413912379048 0.00000000 0.00000000
N 2 1 0 1.399964470976 116.81371214 0.00000000
C 1 2 3 1.425687877689 127.36546640 359.92816466
C 4 1 2 1.438742460593 110.67221069 0.69907277
C 3 2 1 1.376862804757 119.95559209 359.67912336
N 5 4 1 1.387764409713 131.06744336 180.46126755
C 7 5 4 1.366068191172 105.81188629 178.92555772
N 8 7 5 1.335007987181 113.60170094 359.74746398
C 3 2 1 1.456522258308 118.25458485 179.72051503
O 2 1 3 1.225924871160 121.64457026 179.89867425
O 4 1 2 1.233191969436 122.57470412 180.81969052
C 7 5 4 1.452982837287 126.18199001 356.62283616
C 1 2 3 1.459828467115 114.99612472 180.25215569
H 8 7 5 1.098334771485 121.40391183 179.92437681
H 10 3 2 1.107601998234 110.35514755 301.26857126
H 10 3 2 1.104286868666 107.68227760 180.79839959
H 10 3 2 1.107846477144 110.44644518 60.39445675
H 13 7 5 1.105301364422 109.74805706 45.78078951
H 13 7 5 1.108600104233 110.82322118 286.87970864
H 13 7 5 1.105770391419 108.98737017 166.46940756
H 14 1 2 1.107575571472 110.44129477 59.87410357
H 14 1 2 1.107302633739 110.31880163 300.94056482
H 14 1 2 1.103849451465 107.14549123 180.33296877
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671907173761 0.00000000 0.00000000
N 2 1 0 2.645549447365 116.81371214 0.00000000
C 1 2 3 2.694159641283 127.36546640 359.92816466
C 4 1 2 2.718829227765 110.67221069 0.69907277
C 3 2 1 2.601893624973 119.95559209 359.67912336
N 5 4 1 2.622494672760 131.06744336 180.46126755
C 7 5 4 2.581494761577 105.81188629 178.92555772
N 8 7 5 2.522799482370 113.60170094 359.74746398
C 3 2 1 2.752428176164 118.25458485 179.72051503
O 2 1 3 2.316662267255 121.64457026 179.89867425
O 4 1 2 2.330395092785 122.57470412 180.81969052
C 7 5 4 2.745739639761 126.18199001 356.62283616
C 1 2 3 2.758676005350 114.99612472 180.25215569
H 8 7 5 2.075551921470 121.40391183 179.92437681
H 10 3 2 2.093064442047 110.35514755 301.26857126
H 10 3 2 2.086799755065 107.68227760 180.79839959
H 10 3 2 2.093526440232 110.44644518 60.39445675
H 13 7 5 2.088716874208 109.74805706 45.78078951
H 13 7 5 2.094950589037 110.82322118 286.87970864
H 13 7 5 2.089603206780 108.98737017 166.46940756
H 14 1 2 2.093014502704 110.44129477 59.87410357
H 14 1 2 2.092498725137 110.31880163 300.94056482
H 14 1 2 2.085973156348 107.14549123 180.33296877
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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- 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 ... 24
Number of basis functions ... 1338
Number of shells ... 390
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 5988
# of shells in Aux-J ... 1356
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5988
# of shells in Aux-JK ... 1356
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5988
# of shells in Aux-C ... 1356
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 76245
Shell pairs after pre-screening ... 54884
Total number of primitive shell pairs ... 192019
Primitive shell pairs kept ... 98149
la=0 lb=0: 4992 shell pairs
la=1 lb=0: 12636 shell pairs
la=1 lb=1: 7914 shell pairs
la=2 lb=0: 6396 shell pairs
la=2 lb=1: 7938 shell pairs
la=2 lb=2: 2048 shell pairs
la=3 lb=0: 3081 shell pairs
la=3 lb=1: 3732 shell pairs
la=3 lb=2: 1905 shell pairs
la=3 lb=3: 464 shell pairs
la=4 lb=0: 1179 shell pairs
la=4 lb=1: 1437 shell pairs
la=4 lb=2: 738 shell pairs
la=4 lb=3: 346 shell pairs
la=4 lb=4: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 1338 fit in memory
:Max Core in MB = 4096.00
MB in use = 77.49
MB left = 4018.51
MB needed = 27.34
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.5 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 4.6 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.7 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406877917253 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.887e-06
Time for diagonalization ... 0.649 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.286 sec
Total time needed ... 1.208 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 ... 121562
Total number of batches ... 1912
Average number of points per batch ... 63
Average number of grid points per atom ... 5065
Grids setup in 1.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 22.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 542.7 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 .... 5988
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 102
Basis Dimension Dim .... 1338
Nuclear Repulsion ENuc .... 924.4068779173 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 ( 6.2 sec)
Making the grid ... done ( 0.6 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.0 sec)
promolecular density results
# of electrons = 101.996147781
EX = -86.375985420
EC = -3.456199031
EX+EC = -89.832184451
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.6 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 12.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 14.0 sec
Maximum memory used throughout the entire GUESS-calculation: 314.7 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 -680.4386436630240951 0.00e+00 3.94e-04 5.01e-02 3.01e-01 0.700 83.2
2 -680.6158854339894333 -1.77e-01 2.63e-04 3.86e-02 8.32e-02 0.700 76.7
***Turning on AO-DIIS***
3 -680.6657438378788356 -4.99e-02 1.72e-04 2.07e-02 3.41e-02 0.700 74.5
4 -680.7035549321228700 -3.78e-02 3.95e-04 4.90e-02 2.06e-02 0.000 71.9
5 -680.7897762849697756 -8.62e-02 5.22e-05 4.25e-03 8.31e-03 0.000 73.5
6 -680.7906045323313720 -8.28e-04 2.65e-05 2.48e-03 3.58e-03 0.000 69.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -680.7906789397109151 -7.44e-05 1.29e-05 1.13e-03 1.92e-03 69.1
*** Restarting incremental Fock matrix formation ***
8 -680.7906957929535565 -1.69e-05 1.01e-05 7.76e-04 1.45e-04 81.7
9 -680.7906951708396264 6.22e-07 2.81e-06 2.50e-04 2.25e-04 64.3
10 -680.7906976868828224 -2.52e-06 3.06e-06 2.24e-04 8.13e-05 62.9
11 -680.7906969214061519 7.65e-07 7.40e-07 7.87e-05 2.08e-04 61.1
12 -680.7906979871618205 -1.07e-06 1.37e-06 9.38e-05 4.12e-05 58.4
13 -680.7906980656039195 -7.84e-08 4.57e-07 3.11e-05 8.20e-05 59.7
14 -680.7906979820202196 8.36e-08 7.37e-07 5.16e-05 1.95e-05 57.8
15 -680.7906977093714431 2.73e-07 4.02e-07 2.90e-05 3.78e-05 57.9
16 -680.7906980052880499 -2.96e-07 4.36e-07 5.19e-05 6.19e-06 56.6
17 -680.7906981453502340 -1.40e-07 3.04e-07 4.28e-05 9.42e-06 54.8
18 -680.7906977382858713 4.07e-07 5.46e-07 6.12e-05 1.01e-06 54.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -680.79069769666057 Eh -18525.25669 eV
Components:
Nuclear Repulsion : 924.40687791725281 Eh 25154.38997 eV
Electronic Energy : -1605.19757561391339 Eh -43679.64666 eV
One Electron Energy: -2759.79775740335890 Eh -75097.91488 eV
Two Electron Energy: 1154.60018178944551 Eh 31418.26822 eV
Virial components:
Potential Energy : -1358.55671085052745 Eh -36968.20753 eV
Kinetic Energy : 677.76601315386677 Eh 18442.95084 eV
Virial Ratio : 2.00446272678785
DFT components:
N(Alpha) : 51.000088718682 electrons
N(Beta) : 51.000088718682 electrons
N(Total) : 102.000177437364 electrons
E(X) : -88.752363866022 Eh
E(C) : -3.461601926274 Eh
E(XC) : -92.213965792296 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.0706e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.1161e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.4614e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9218e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0071e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.3569e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.861424 -513.2455
1 2.0000 -18.858546 -513.1671
2 2.0000 -14.187117 -386.0511
3 2.0000 -14.166086 -385.4788
4 2.0000 -14.158337 -385.2679
5 2.0000 -14.110898 -383.9771
6 2.0000 -10.122134 -275.4373
7 2.0000 -10.103384 -274.9271
8 2.0000 -10.071757 -274.0664
9 2.0000 -10.069944 -274.0171
10 2.0000 -10.054190 -273.5884
11 2.0000 -10.034447 -273.0512
12 2.0000 -10.033394 -273.0225
13 2.0000 -10.021814 -272.7074
14 2.0000 -1.001695 -27.2575
15 2.0000 -0.978190 -26.6179
16 2.0000 -0.967986 -26.3402
17 2.0000 -0.908256 -24.7149
18 2.0000 -0.872995 -23.7554
19 2.0000 -0.845167 -22.9982
20 2.0000 -0.736999 -20.0548
21 2.0000 -0.686188 -18.6721
22 2.0000 -0.676840 -18.4177
23 2.0000 -0.657138 -17.8816
24 2.0000 -0.605424 -16.4744
25 2.0000 -0.590808 -16.0767
26 2.0000 -0.553266 -15.0551
27 2.0000 -0.534489 -14.5442
28 2.0000 -0.490196 -13.3389
29 2.0000 -0.465555 -12.6684
30 2.0000 -0.463233 -12.6052
31 2.0000 -0.439147 -11.9498
32 2.0000 -0.436743 -11.8844
33 2.0000 -0.413517 -11.2524
34 2.0000 -0.412445 -11.2232
35 2.0000 -0.410957 -11.1827
36 2.0000 -0.394070 -10.7232
37 2.0000 -0.387890 -10.5550
38 2.0000 -0.382966 -10.4210
39 2.0000 -0.380713 -10.3597
40 2.0000 -0.362436 -9.8624
41 2.0000 -0.353369 -9.6157
42 2.0000 -0.351479 -9.5642
43 2.0000 -0.349544 -9.5116
44 2.0000 -0.294351 -8.0097
45 2.0000 -0.271051 -7.3757
46 2.0000 -0.257899 -7.0178
47 2.0000 -0.251516 -6.8441
48 2.0000 -0.239852 -6.5267
49 2.0000 -0.226006 -6.1499
50 2.0000 -0.200184 -5.4473
51 0.0000 -0.068339 -1.8596
52 0.0000 -0.019742 -0.5372
53 0.0000 -0.014059 -0.3826
54 0.0000 -0.011979 -0.3260
55 0.0000 -0.001192 -0.0324
56 0.0000 0.011448 0.3115
57 0.0000 0.022454 0.6110
58 0.0000 0.028719 0.7815
59 0.0000 0.031118 0.8468
60 0.0000 0.035959 0.9785
61 0.0000 0.042055 1.1444
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.290589
1 C : 0.620944
2 N : -0.297773
3 C : 0.476670
4 C : -0.012496
5 C : 0.312882
6 N : -0.172928
7 C : 0.146326
8 N : -0.414845
9 C : -0.227202
10 O : -0.463268
11 O : -0.493975
12 C : -0.218320
13 C : -0.256196
14 H : 0.127605
15 H : 0.141408
16 H : 0.098363
17 H : 0.141978
18 H : 0.139257
19 H : 0.142500
20 H : 0.100224
21 H : 0.143200
22 H : 0.143300
23 H : 0.112935
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.568934 s : 3.568934
pz : 1.516014 p : 3.605565
px : 1.082110
py : 1.007441
dz2 : 0.008155 d : 0.107965
dxz : 0.022363
dyz : 0.015843
dx2y2 : 0.028091
dxy : 0.033514
f0 : 0.001267 f : 0.007540
f+1 : 0.000763
f-1 : 0.000799
f+2 : 0.000657
f-2 : 0.000713
f+3 : 0.001888
f-3 : 0.001452
g0 : 0.000025 g : 0.000585
g+1 : 0.000036
g-1 : 0.000036
g+2 : 0.000041
g-2 : 0.000036
g+3 : 0.000007
g-3 : 0.000086
g+4 : 0.000160
g-4 : 0.000158
1 C s : 3.064170 s : 3.064170
pz : 0.836936 p : 2.099443
px : 0.666965
py : 0.595542
dz2 : 0.011809 d : 0.198440
dxz : 0.057259
dyz : 0.036790
dx2y2 : 0.044609
dxy : 0.047973
f0 : 0.002179 f : 0.015515
f+1 : 0.000776
f-1 : 0.000576
f+2 : 0.002267
f-2 : 0.002411
f+3 : 0.005862
f-3 : 0.001444
g0 : 0.000049 g : 0.001488
g+1 : 0.000178
g-1 : 0.000112
g+2 : 0.000096
g-2 : 0.000095
g+3 : 0.000028
g-3 : 0.000199
g+4 : 0.000394
g-4 : 0.000337
2 N s : 3.565174 s : 3.565174
pz : 1.517672 p : 3.607096
px : 1.012149
py : 1.077274
dz2 : 0.007349 d : 0.116611
dxz : 0.020639
dyz : 0.021719
dx2y2 : 0.038525
dxy : 0.028378
f0 : 0.001325 f : 0.008247
f+1 : 0.000964
f-1 : 0.000839
f+2 : 0.000687
f-2 : 0.000728
f+3 : 0.002081
f-3 : 0.001623
g0 : 0.000029 g : 0.000645
g+1 : 0.000044
g-1 : 0.000041
g+2 : 0.000039
g-2 : 0.000051
g+3 : 0.000010
g-3 : 0.000092
g+4 : 0.000165
g-4 : 0.000175
3 C s : 3.130632 s : 3.130632
pz : 0.813368 p : 2.216997
px : 0.698295
py : 0.705334
dz2 : 0.011019 d : 0.160643
dxz : 0.026007
dyz : 0.050857
dx2y2 : 0.039920
dxy : 0.032841
f0 : 0.001933 f : 0.013713
f+1 : 0.000652
f-1 : 0.000827
f+2 : 0.002105
f-2 : 0.001593
f+3 : 0.004859
f-3 : 0.001743
g0 : 0.000039 g : 0.001345
g+1 : 0.000063
g-1 : 0.000183
g+2 : 0.000074
g-2 : 0.000088
g+3 : 0.000014
g-3 : 0.000193
g+4 : 0.000303
g-4 : 0.000389
4 C s : 3.339784 s : 3.339784
pz : 1.110873 p : 2.601151
px : 0.653413
py : 0.836865
dz2 : 0.005231 d : 0.057101
dxz : 0.039944
dyz : 0.021652
dx2y2 : -0.014062
dxy : 0.004336
f0 : 0.002305 f : 0.013637
f+1 : 0.001135
f-1 : 0.000984
f+2 : 0.002063
f-2 : 0.000775
f+3 : 0.003002
f-3 : 0.003373
g0 : 0.000033 g : 0.000823
g+1 : 0.000085
g-1 : 0.000051
g+2 : 0.000061
g-2 : 0.000040
g+3 : 0.000060
g-3 : 0.000091
g+4 : 0.000196
g-4 : 0.000206
5 C s : 3.168183 s : 3.168183
pz : 0.937379 p : 2.396624
px : 0.720620
py : 0.738626
dz2 : 0.004543 d : 0.106438
dxz : 0.044807
dyz : 0.029708
dx2y2 : -0.013102
dxy : 0.040482
f0 : 0.002405 f : 0.014845
f+1 : 0.000892
f-1 : 0.000836
f+2 : 0.002060
f-2 : 0.001535
f+3 : 0.005511
f-3 : 0.001607
g0 : 0.000037 g : 0.001027
g+1 : 0.000127
g-1 : 0.000075
g+2 : 0.000070
g-2 : 0.000051
g+3 : 0.000016
g-3 : 0.000153
g+4 : 0.000276
g-4 : 0.000221
6 N s : 3.494519 s : 3.494519
pz : 1.432414 p : 3.557656
px : 1.071451
py : 1.053791
dz2 : 0.006049 d : 0.110481
dxz : 0.028853
dyz : 0.022497
dx2y2 : 0.030293
dxy : 0.022789
f0 : 0.001334 f : 0.009578
f+1 : 0.000985
f-1 : 0.001065
f+2 : 0.001097
f-2 : 0.000710
f+3 : 0.001843
f-3 : 0.002545
g0 : 0.000033 g : 0.000693
g+1 : 0.000051
g-1 : 0.000055
g+2 : 0.000052
g-2 : 0.000044
g+3 : 0.000091
g-3 : 0.000014
g+4 : 0.000169
g-4 : 0.000185
7 C s : 3.120288 s : 3.120288
pz : 0.940648 p : 2.591526
px : 0.946108
py : 0.704770
dz2 : 0.004449 d : 0.129986
dxz : 0.013713
dyz : 0.040387
dx2y2 : 0.058379
dxy : 0.013057
f0 : 0.001853 f : 0.010993
f+1 : 0.001140
f-1 : 0.000246
f+2 : 0.000549
f-2 : 0.002350
f+3 : 0.001350
f-3 : 0.003504
g0 : 0.000027 g : 0.000881
g+1 : 0.000053
g-1 : 0.000113
g+2 : 0.000057
g-2 : 0.000063
g+3 : 0.000102
g-3 : 0.000028
g+4 : 0.000218
g-4 : 0.000221
8 N s : 3.637919 s : 3.637919
pz : 1.223057 p : 3.694551
px : 1.035505
py : 1.435989
dz2 : 0.008623 d : 0.073837
dxz : 0.015530
dyz : 0.013553
dx2y2 : 0.013303
dxy : 0.022829
f0 : 0.001021 f : 0.007968
f+1 : 0.000959
f-1 : 0.000682
f+2 : 0.000303
f-2 : 0.001233
f+3 : 0.001858
f-3 : 0.001913
g0 : 0.000038 g : 0.000570
g+1 : 0.000041
g-1 : 0.000055
g+2 : 0.000021
g-2 : 0.000065
g+3 : 0.000036
g-3 : 0.000052
g+4 : 0.000128
g-4 : 0.000134
9 C s : 3.242038 s : 3.242038
pz : 1.070885 p : 2.880705
px : 1.031397
py : 0.778423
dz2 : 0.015463 d : 0.097689
dxz : 0.019051
dyz : 0.027572
dx2y2 : 0.019832
dxy : 0.015770
f0 : 0.000834 f : 0.006287
f+1 : 0.000531
f-1 : 0.000764
f+2 : 0.001571
f-2 : 0.000573
f+3 : 0.001277
f-3 : 0.000737
g0 : 0.000043 g : 0.000484
g+1 : 0.000053
g-1 : 0.000065
g+2 : 0.000068
g-2 : 0.000043
g+3 : 0.000004
g-3 : 0.000051
g+4 : 0.000066
g-4 : 0.000091
10 O s : 3.776535 s : 3.776535
pz : 1.480735 p : 4.638340
px : 1.448261
py : 1.709343
dz2 : 0.005280 d : 0.043566
dxz : 0.012386
dyz : 0.003088
dx2y2 : 0.010786
dxy : 0.012026
f0 : 0.000420 f : 0.004451
f+1 : 0.000655
f-1 : 0.000181
f+2 : 0.000381
f-2 : 0.000489
f+3 : 0.000960
f-3 : 0.001365
g0 : 0.000027 g : 0.000376
g+1 : 0.000053
g-1 : 0.000012
g+2 : 0.000030
g-2 : 0.000037
g+3 : 0.000007
g-3 : 0.000047
g+4 : 0.000065
g-4 : 0.000099
11 O s : 3.782134 s : 3.782134
pz : 1.472500 p : 4.663313
px : 1.796678
py : 1.394135
dz2 : 0.005668 d : 0.043958
dxz : 0.000444
dyz : 0.014213
dx2y2 : 0.015321
dxy : 0.008314
f0 : 0.000414 f : 0.004213
f+1 : 0.000060
f-1 : 0.000762
f+2 : 0.000728
f-2 : 0.000030
f+3 : 0.000896
f-3 : 0.001322
g0 : 0.000025 g : 0.000356
g+1 : 0.000000
g-1 : 0.000061
g+2 : 0.000055
g-2 : 0.000009
g+3 : 0.000002
g-3 : 0.000046
g+4 : 0.000095
g-4 : 0.000062
12 C s : 3.240590 s : 3.240590
pz : 1.066521 p : 2.878964
px : 0.978230
py : 0.834212
dz2 : 0.017559 d : 0.092532
dxz : 0.008300
dyz : 0.029713
dx2y2 : 0.022103
dxy : 0.014857
f0 : 0.000815 f : 0.005767
f+1 : 0.000544
f-1 : 0.000622
f+2 : 0.000652
f-2 : 0.001226
f+3 : 0.000664
f-3 : 0.001244
g0 : 0.000052 g : 0.000467
g+1 : 0.000033
g-1 : 0.000083
g+2 : 0.000042
g-2 : 0.000046
g+3 : 0.000054
g-3 : 0.000007
g+4 : 0.000085
g-4 : 0.000066
13 C s : 3.236882 s : 3.236882
pz : 1.071728 p : 2.912123
px : 0.867237
py : 0.973158
dz2 : 0.015300 d : 0.100367
dxz : 0.036500
dyz : 0.010555
dx2y2 : 0.020210
dxy : 0.017802
f0 : 0.000788 f : 0.006332
f+1 : 0.000603
f-1 : 0.000695
f+2 : 0.000564
f-2 : 0.001529
f+3 : 0.001454
f-3 : 0.000699
g0 : 0.000043 g : 0.000491
g+1 : 0.000089
g-1 : 0.000029
g+2 : 0.000046
g-2 : 0.000066
g+3 : 0.000006
g-3 : 0.000050
g+4 : 0.000082
g-4 : 0.000082
14 H s : 0.826894 s : 0.826894
pz : 0.016470 p : 0.041077
px : 0.017728
py : 0.006880
dz2 : 0.000581 d : 0.004347
dxz : 0.001152
dyz : 0.000058
dx2y2 : 0.001324
dxy : 0.001232
f0 : 0.000000 f : 0.000078
f+1 : 0.000031
f-1 : 0.000001
f+2 : -0.000002
f-2 : 0.000000
f+3 : 0.000049
f-3 : -0.000001
15 H s : 0.816422 s : 0.816422
pz : 0.013026 p : 0.037152
px : 0.014737
py : 0.009388
dz2 : 0.001594 d : 0.004929
dxz : 0.001144
dyz : 0.001070
dx2y2 : 0.000628
dxy : 0.000494
f0 : 0.000007 f : 0.000089
f+1 : 0.000045
f-1 : 0.000016
f+2 : 0.000005
f-2 : 0.000014
f+3 : 0.000001
f-3 : 0.000001
16 H s : 0.852906 s : 0.852906
pz : 0.014777 p : 0.043120
px : 0.016272
py : 0.012070
dz2 : 0.000523 d : 0.005518
dxz : 0.001636
dyz : 0.000251
dx2y2 : 0.001382
dxy : 0.001726
f0 : 0.000000 f : 0.000094
f+1 : 0.000030
f-1 : 0.000005
f+2 : 0.000002
f-2 : -0.000000
f+3 : 0.000007
f-3 : 0.000049
17 H s : 0.815943 s : 0.815943
pz : 0.013380 p : 0.037073
px : 0.014016
py : 0.009677
dz2 : 0.001573 d : 0.004916
dxz : 0.000932
dyz : 0.000851
dx2y2 : 0.000867
dxy : 0.000693
f0 : 0.000002 f : 0.000089
f+1 : 0.000034
f-1 : 0.000013
f+2 : 0.000007
f-2 : 0.000027
f+3 : 0.000002
f-3 : 0.000004
18 H s : 0.816893 s : 0.816893
pz : 0.012560 p : 0.038721
px : 0.014891
py : 0.011270
dz2 : 0.001393 d : 0.005037
dxz : 0.000646
dyz : 0.000997
dx2y2 : 0.001201
dxy : 0.000800
f0 : 0.000010 f : 0.000092
f+1 : 0.000006
f-1 : 0.000017
f+2 : 0.000010
f-2 : 0.000036
f+3 : 0.000011
f-3 : 0.000002
19 H s : 0.816951 s : 0.816951
pz : 0.013085 p : 0.035692
px : 0.013708
py : 0.008900
dz2 : 0.001454 d : 0.004769
dxz : 0.001326
dyz : 0.001317
dx2y2 : 0.000372
dxy : 0.000300
f0 : 0.000026 f : 0.000089
f+1 : 0.000007
f-1 : 0.000046
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000001
20 H s : 0.855699 s : 0.855699
pz : 0.015392 p : 0.038870
px : 0.013546
py : 0.009932
dz2 : 0.000610 d : 0.005116
dxz : 0.001632
dyz : 0.000158
dx2y2 : 0.001168
dxy : 0.001548
f0 : 0.000005 f : 0.000091
f+1 : 0.000025
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000001
f+3 : 0.000047
f-3 : 0.000005
21 H s : 0.814877 s : 0.814877
pz : 0.012771 p : 0.036873
px : 0.009737
py : 0.014365
dz2 : 0.001592 d : 0.004961
dxz : 0.001227
dyz : 0.001047
dx2y2 : 0.000577
dxy : 0.000518
f0 : 0.000009 f : 0.000089
f+1 : 0.000054
f-1 : 0.000006
f+2 : 0.000010
f-2 : 0.000008
f+3 : 0.000001
f-3 : 0.000001
22 H s : 0.814957 s : 0.814957
pz : 0.013024 p : 0.036700
px : 0.009630
py : 0.014046
dz2 : 0.001566 d : 0.004954
dxz : 0.001024
dyz : 0.000735
dx2y2 : 0.000863
dxy : 0.000766
f0 : 0.000003 f : 0.000089
f+1 : 0.000038
f-1 : 0.000005
f+2 : 0.000019
f-2 : 0.000017
f+3 : 0.000002
f-3 : 0.000005
23 H s : 0.833973 s : 0.833973
pz : 0.015204 p : 0.047292
px : 0.016241
py : 0.015848
dz2 : 0.000529 d : 0.005705
dxz : 0.000324
dyz : 0.001582
dx2y2 : 0.001842
dxy : 0.001427
f0 : 0.000001 f : 0.000094
f+1 : 0.000003
f-1 : 0.000031
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000027
f-3 : 0.000029
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.229399
1 C : -0.566946
2 N : 0.221554
3 C : -0.500483
4 C : -0.120479
5 C : -0.282863
6 N : 0.218695
7 C : -0.084886
8 N : 0.228751
9 C : 0.224554
10 O : 0.250949
11 O : 0.234290
12 C : 0.235789
13 C : 0.211988
14 H : -0.060778
15 H : -0.045159
16 H : -0.054227
17 H : -0.045026
18 H : -0.043305
19 H : -0.041410
20 H : -0.048024
21 H : -0.047450
22 H : -0.047823
23 H : -0.067107
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.721207 s : 2.721207
pz : 1.233863 p : 3.453856
px : 1.110008
py : 1.109985
dz2 : 0.050180 d : 0.546817
dxz : 0.083672
dyz : 0.072503
dx2y2 : 0.178440
dxy : 0.162021
f0 : 0.004173 f : 0.046011
f+1 : 0.003171
f-1 : 0.003503
f+2 : 0.005288
f-2 : 0.005650
f+3 : 0.017351
f-3 : 0.006876
g0 : 0.000111 g : 0.002711
g+1 : 0.000296
g-1 : 0.000300
g+2 : 0.000301
g-2 : 0.000307
g+3 : 0.000071
g-3 : 0.000266
g+4 : 0.000526
g-4 : 0.000533
1 C s : 2.525144 s : 2.525144
pz : 0.744623 p : 2.609712
px : 0.970628
py : 0.894461
dz2 : 0.101034 d : 1.222613
dxz : 0.217306
dyz : 0.155140
dx2y2 : 0.381401
dxy : 0.367734
f0 : 0.009609 f : 0.194851
f+1 : 0.014807
f-1 : 0.010651
f+2 : 0.024686
f-2 : 0.027288
f+3 : 0.068984
f-3 : 0.038827
g0 : 0.000704 g : 0.014625
g+1 : 0.002450
g-1 : 0.001332
g+2 : 0.001665
g-2 : 0.001673
g+3 : 0.000222
g-3 : 0.000977
g+4 : 0.003197
g-4 : 0.002405
2 N s : 2.697428 s : 2.697428
pz : 1.235663 p : 3.453473
px : 1.127042
py : 1.090767
dz2 : 0.047447 d : 0.574315
dxz : 0.086362
dyz : 0.087154
dx2y2 : 0.163457
dxy : 0.189896
f0 : 0.004756 f : 0.050244
f+1 : 0.003807
f-1 : 0.003204
f+2 : 0.005903
f-2 : 0.006738
f+3 : 0.018286
f-3 : 0.007550
g0 : 0.000118 g : 0.002986
g+1 : 0.000388
g-1 : 0.000321
g+2 : 0.000310
g-2 : 0.000346
g+3 : 0.000073
g-3 : 0.000320
g+4 : 0.000545
g-4 : 0.000565
3 C s : 2.542810 s : 2.542810
pz : 0.728618 p : 2.634321
px : 0.897591
py : 1.008113
dz2 : 0.089427 d : 1.145479
dxz : 0.116923
dyz : 0.229601
dx2y2 : 0.294813
dxy : 0.414716
f0 : 0.008858 f : 0.164844
f+1 : 0.007101
f-1 : 0.015188
f+2 : 0.025662
f-2 : 0.015551
f+3 : 0.059898
f-3 : 0.032587
g0 : 0.000545 g : 0.013029
g+1 : 0.000653
g-1 : 0.002566
g+2 : 0.001361
g-2 : 0.001475
g+3 : 0.000092
g-3 : 0.000974
g+4 : 0.002209
g-4 : 0.003153
4 C s : 2.519154 s : 2.519154
pz : 0.886204 p : 2.751963
px : 0.889978
py : 0.975781
dz2 : 0.073178 d : 0.739774
dxz : 0.129080
dyz : 0.089533
dx2y2 : 0.236644
dxy : 0.211339
f0 : 0.007106 f : 0.103577
f+1 : 0.009165
f-1 : 0.005874
f+2 : 0.020516
f-2 : 0.006326
f+3 : 0.030418
f-3 : 0.024171
g0 : 0.000280 g : 0.006011
g+1 : 0.000864
g-1 : 0.000443
g+2 : 0.000781
g-2 : 0.000489
g+3 : 0.000448
g-3 : 0.000258
g+4 : 0.001087
g-4 : 0.001362
5 C s : 2.512754 s : 2.512754
pz : 0.788409 p : 2.667315
px : 0.915975
py : 0.962931
dz2 : 0.084409 d : 0.958642
dxz : 0.177949
dyz : 0.131390
dx2y2 : 0.272896
dxy : 0.291998
f0 : 0.007719 f : 0.135945
f+1 : 0.011476
f-1 : 0.006889
f+2 : 0.019979
f-2 : 0.017475
f+3 : 0.047827
f-3 : 0.024579
g0 : 0.000377 g : 0.008207
g+1 : 0.001352
g-1 : 0.000753
g+2 : 0.000898
g-2 : 0.000901
g+3 : 0.000159
g-3 : 0.000542
g+4 : 0.001806
g-4 : 0.001418
6 N s : 2.693706 s : 2.693706
pz : 1.170058 p : 3.400025
px : 1.112578
py : 1.117389
dz2 : 0.049137 d : 0.626970
dxz : 0.109403
dyz : 0.098506
dx2y2 : 0.185609
dxy : 0.184314
f0 : 0.003780 f : 0.057296
f+1 : 0.003295
f-1 : 0.004023
f+2 : 0.009876
f-2 : 0.006671
f+3 : 0.008182
f-3 : 0.021469
g0 : 0.000124 g : 0.003308
g+1 : 0.000459
g-1 : 0.000400
g+2 : 0.000372
g-2 : 0.000328
g+3 : 0.000195
g-3 : 0.000148
g+4 : 0.000808
g-4 : 0.000473
7 C s : 2.541830 s : 2.541830
pz : 0.778576 p : 2.648294
px : 0.967046
py : 0.902672
dz2 : 0.067313 d : 0.770239
dxz : 0.046604
dyz : 0.159960
dx2y2 : 0.299300
dxy : 0.197063
f0 : 0.006029 f : 0.117199
f+1 : 0.007653
f-1 : 0.008992
f+2 : 0.005477
f-2 : 0.024292
f+3 : 0.029939
f-3 : 0.034817
g0 : 0.000336 g : 0.007324
g+1 : 0.000417
g-1 : 0.001370
g+2 : 0.000857
g-2 : 0.000999
g+3 : 0.000379
g-3 : 0.000148
g+4 : 0.001312
g-4 : 0.001508
8 N s : 2.871345 s : 2.871345
pz : 1.049675 p : 3.484212
px : 1.098601
py : 1.335936
dz2 : 0.035526 d : 0.366204
dxz : 0.080769
dyz : 0.026649
dx2y2 : 0.102350
dxy : 0.120911
f0 : 0.002754 f : 0.046838
f+1 : 0.003309
f-1 : 0.002592
f+2 : 0.002090
f-2 : 0.009802
f+3 : 0.014118
f-3 : 0.012173
g0 : 0.000124 g : 0.002650
g+1 : 0.000410
g-1 : 0.000143
g+2 : 0.000171
g-2 : 0.000299
g+3 : 0.000191
g-3 : 0.000154
g+4 : 0.000592
g-4 : 0.000565
9 C s : 2.487543 s : 2.487543
pz : 0.967660 p : 2.724783
px : 0.976973
py : 0.780149
dz2 : 0.080974 d : 0.491601
dxz : 0.068457
dyz : 0.120523
dx2y2 : 0.117463
dxy : 0.104184
f0 : 0.006534 f : 0.068983
f+1 : 0.008347
f-1 : 0.010089
f+2 : 0.012009
f-2 : 0.005865
f+3 : 0.011127
f-3 : 0.015013
g0 : 0.000131 g : 0.002535
g+1 : 0.000047
g-1 : 0.000469
g+2 : 0.000268
g-2 : 0.000283
g+3 : 0.000033
g-3 : 0.000360
g+4 : 0.000389
g-4 : 0.000555
10 O s : 3.227638 s : 3.227638
pz : 1.339757 p : 4.348638
px : 1.478315
py : 1.530565
dz2 : 0.016918 d : 0.151710
dxz : 0.032680
dyz : 0.007697
dx2y2 : 0.047458
dxy : 0.046957
f0 : 0.001724 f : 0.019196
f+1 : 0.002365
f-1 : 0.000774
f+2 : 0.001584
f-2 : 0.002014
f+3 : 0.005869
f-3 : 0.004865
g0 : 0.000104 g : 0.001869
g+1 : 0.000224
g-1 : 0.000051
g+2 : 0.000130
g-2 : 0.000153
g+3 : 0.000053
g-3 : 0.000219
g+4 : 0.000521
g-4 : 0.000415
11 O s : 3.237016 s : 3.237016
pz : 1.333270 p : 4.355099
px : 1.553365
py : 1.468464
dz2 : 0.016973 d : 0.153324
dxz : 0.000738
dyz : 0.035790
dx2y2 : 0.050172
dxy : 0.049652
f0 : 0.001652 f : 0.018498
f+1 : 0.000442
f-1 : 0.002610
f+2 : 0.002828
f-2 : 0.000124
f+3 : 0.006265
f-3 : 0.004576
g0 : 0.000089 g : 0.001773
g+1 : 0.000003
g-1 : 0.000249
g+2 : 0.000196
g-2 : 0.000078
g+3 : 0.000019
g-3 : 0.000198
g+4 : 0.000388
g-4 : 0.000553
12 C s : 2.489782 s : 2.489782
pz : 0.968327 p : 2.724188
px : 0.931828
py : 0.824032
dz2 : 0.088596 d : 0.479824
dxz : 0.030718
dyz : 0.142377
dx2y2 : 0.128147
dxy : 0.089986
f0 : 0.008247 f : 0.067912
f+1 : 0.006304
f-1 : 0.009381
f+2 : 0.006611
f-2 : 0.011952
f+3 : 0.014681
f-3 : 0.010735
g0 : 0.000141 g : 0.002505
g+1 : 0.000139
g-1 : 0.000385
g+2 : 0.000213
g-2 : 0.000266
g+3 : 0.000402
g-3 : 0.000051
g+4 : 0.000525
g-4 : 0.000383
13 C s : 2.487435 s : 2.487435
pz : 0.965339 p : 2.728247
px : 0.837855
py : 0.925053
dz2 : 0.083023 d : 0.500458
dxz : 0.156688
dyz : 0.030816
dx2y2 : 0.123856
dxy : 0.106074
f0 : 0.006488 f : 0.069336
f+1 : 0.010487
f-1 : 0.007712
f+2 : 0.005410
f-2 : 0.012299
f+3 : 0.012893
f-3 : 0.014048
g0 : 0.000131 g : 0.002536
g+1 : 0.000316
g-1 : 0.000190
g+2 : 0.000262
g-2 : 0.000287
g+3 : 0.000024
g-3 : 0.000365
g+4 : 0.000461
g-4 : 0.000501
14 H s : 0.782090 s : 0.782090
pz : 0.065517 p : 0.216856
px : 0.113169
py : 0.038170
dz2 : 0.005591 d : 0.060160
dxz : 0.019745
dyz : 0.000486
dx2y2 : 0.017056
dxy : 0.017282
f0 : 0.000207 f : 0.001673
f+1 : 0.000214
f-1 : 0.000029
f+2 : 0.000354
f-2 : 0.000036
f+3 : 0.000398
f-3 : 0.000436
15 H s : 0.753682 s : 0.753682
pz : 0.102908 p : 0.227505
px : 0.075805
py : 0.048792
dz2 : 0.021097 d : 0.062351
dxz : 0.016613
dyz : 0.013045
dx2y2 : 0.006705
dxy : 0.004891
f0 : 0.000486 f : 0.001622
f+1 : 0.000315
f-1 : 0.000230
f+2 : 0.000282
f-2 : 0.000224
f+3 : 0.000060
f-3 : 0.000025
16 H s : 0.746191 s : 0.746191
pz : 0.065930 p : 0.242925
px : 0.118905
py : 0.058090
dz2 : 0.005450 d : 0.063463
dxz : 0.020361
dyz : 0.002764
dx2y2 : 0.017776
dxy : 0.017112
f0 : 0.000213 f : 0.001649
f+1 : 0.000189
f-1 : 0.000071
f+2 : 0.000233
f-2 : 0.000152
f+3 : 0.000455
f-3 : 0.000337
17 H s : 0.754007 s : 0.754007
pz : 0.094529 p : 0.227118
px : 0.081549
py : 0.051040
dz2 : 0.019969 d : 0.062281
dxz : 0.014213
dyz : 0.010815
dx2y2 : 0.009852
dxy : 0.007433
f0 : 0.000383 f : 0.001620
f+1 : 0.000283
f-1 : 0.000170
f+2 : 0.000308
f-2 : 0.000283
f+3 : 0.000127
f-3 : 0.000064
18 H s : 0.745987 s : 0.745987
pz : 0.087761 p : 0.232719
px : 0.073454
py : 0.071504
dz2 : 0.018321 d : 0.062962
dxz : 0.009024
dyz : 0.013212
dx2y2 : 0.011781
dxy : 0.010624
f0 : 0.000269 f : 0.001637
f+1 : 0.000125
f-1 : 0.000342
f+2 : 0.000293
f-2 : 0.000285
f+3 : 0.000117
f-3 : 0.000206
19 H s : 0.752735 s : 0.752735
pz : 0.108967 p : 0.225030
px : 0.059455
py : 0.056607
dz2 : 0.020975 d : 0.062035
dxz : 0.017250
dyz : 0.016908
dx2y2 : 0.003546
dxy : 0.003356
f0 : 0.000513 f : 0.001611
f+1 : 0.000303
f-1 : 0.000407
f+2 : 0.000185
f-2 : 0.000171
f+3 : 0.000009
f-3 : 0.000022
20 H s : 0.756697 s : 0.756697
pz : 0.067212 p : 0.227082
px : 0.110434
py : 0.049437
dz2 : 0.006546 d : 0.062611
dxz : 0.021638
dyz : 0.000951
dx2y2 : 0.014518
dxy : 0.018958
f0 : 0.000181 f : 0.001634
f+1 : 0.000285
f-1 : 0.000030
f+2 : 0.000326
f-2 : 0.000052
f+3 : 0.000317
f-3 : 0.000443
21 H s : 0.754593 s : 0.754593
pz : 0.103420 p : 0.228600
px : 0.062669
py : 0.062510
dz2 : 0.021108 d : 0.062630
dxz : 0.015917
dyz : 0.014385
dx2y2 : 0.005272
dxy : 0.005949
f0 : 0.000490 f : 0.001628
f+1 : 0.000373
f-1 : 0.000189
f+2 : 0.000235
f-2 : 0.000262
f+3 : 0.000047
f-3 : 0.000032
22 H s : 0.754468 s : 0.754468
pz : 0.093687 p : 0.229021
px : 0.070821
py : 0.064512
dz2 : 0.019910 d : 0.062704
dxz : 0.014248
dyz : 0.010457
dx2y2 : 0.008559
dxy : 0.009530
f0 : 0.000372 f : 0.001630
f+1 : 0.000361
f-1 : 0.000091
f+2 : 0.000299
f-2 : 0.000299
f+3 : 0.000122
f-3 : 0.000085
23 H s : 0.741569 s : 0.741569
pz : 0.066592 p : 0.258997
px : 0.081813
py : 0.110592
dz2 : 0.005716 d : 0.064884
dxz : 0.002456
dyz : 0.020444
dx2y2 : 0.017667
dxy : 0.018601
f0 : 0.000210 f : 0.001657
f+1 : 0.000042
f-1 : 0.000230
f+2 : 0.000239
f-2 : 0.000142
f+3 : 0.000422
f-3 : 0.000373
*****************************
* 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 7.2906 7.0000 -0.2906 3.2305 3.2305 0.0000
1 C 5.3791 6.0000 0.6209 3.8444 3.8444 -0.0000
2 N 7.2978 7.0000 -0.2978 3.2619 3.2619 -0.0000
3 C 5.5233 6.0000 0.4767 3.9283 3.9283 0.0000
4 C 6.0125 6.0000 -0.0125 3.3707 3.3707 0.0000
5 C 5.6871 6.0000 0.3129 3.7539 3.7539 0.0000
6 N 7.1729 7.0000 -0.1729 3.3575 3.3575 -0.0000
7 C 5.8537 6.0000 0.1463 3.9850 3.9850 -0.0000
8 N 7.4148 7.0000 -0.4148 2.9290 2.9290 -0.0000
9 C 6.2272 6.0000 -0.2272 3.9464 3.9464 -0.0000
10 O 8.4633 8.0000 -0.4633 2.0829 2.0829 0.0000
11 O 8.4940 8.0000 -0.4940 2.0809 2.0809 -0.0000
12 C 6.2183 6.0000 -0.2183 3.9307 3.9307 0.0000
13 C 6.2562 6.0000 -0.2562 3.9493 3.9493 0.0000
14 H 0.8724 1.0000 0.1276 1.0252 1.0252 -0.0000
15 H 0.8586 1.0000 0.1414 0.9917 0.9917 -0.0000
16 H 0.9016 1.0000 0.0984 1.0238 1.0238 -0.0000
17 H 0.8580 1.0000 0.1420 0.9910 0.9910 0.0000
18 H 0.8607 1.0000 0.1393 0.9934 0.9934 -0.0000
19 H 0.8575 1.0000 0.1425 0.9825 0.9825 0.0000
20 H 0.8998 1.0000 0.1002 1.0061 1.0061 -0.0000
21 H 0.8568 1.0000 0.1432 0.9882 0.9882 0.0000
22 H 0.8567 1.0000 0.1433 0.9876 0.9876 -0.0000
23 H 0.8871 1.0000 0.1129 1.0281 1.0281 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0049 B( 0-N , 3-C ) : 1.0278 B( 0-N , 13-C ) : 1.0490
B( 1-C , 2-N ) : 1.0461 B( 1-C , 10-O ) : 1.8572 B( 2-N , 5-C ) : 1.0473
B( 2-N , 9-C ) : 1.0484 B( 3-C , 4-C ) : 1.0866 B( 3-C , 11-O ) : 1.8523
B( 4-C , 5-C ) : 1.2977 B( 4-C , 6-N ) : 0.9857 B( 5-C , 8-N ) : 1.3513
B( 6-N , 7-C ) : 1.3034 B( 6-N , 12-C ) : 1.0117 B( 7-C , 8-N ) : 1.4690
B( 7-C , 14-H ) : 0.9963 B( 9-C , 15-H ) : 0.9524 B( 9-C , 16-H ) : 0.9780
B( 9-C , 17-H ) : 0.9517 B( 12-C , 18-H ) : 0.9514 B( 12-C , 19-H ) : 0.9535
B( 12-C , 20-H ) : 0.9772 B( 13-C , 21-H ) : 0.9494 B( 13-C , 22-H ) : 0.9490
B( 13-C , 23-H ) : 0.9769
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 20 min 42 sec
Total time .... 1242.450 sec
Sum of individual times .... 1187.321 sec ( 95.6%)
SCF preparation .... 0.491 sec ( 0.0%)
Fock matrix formation .... 1163.020 sec ( 93.6%)
Startup .... 0.162 sec ( 0.0% of F)
Split-RI-J .... 827.674 sec ( 71.2% of F)
XC integration .... 386.669 sec ( 33.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 27.728 sec ( 7.2% of XC)
Density eval. .... 159.580 sec ( 41.3% of XC)
XC-Functional eval. .... 2.702 sec ( 0.7% of XC)
XC-Potential eval. .... 195.291 sec ( 50.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.112 sec ( 0.1%)
Total Energy calculation .... 0.249 sec ( 0.0%)
Population analysis .... 0.640 sec ( 0.1%)
Orbital Transformation .... 2.387 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 10.942 sec ( 0.9%)
SOSCF solution .... 8.481 sec ( 0.7%)
Finished LeanSCF after 1242.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 596.3 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1338
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 ( 24 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0062, 0.0036, 0.0570)
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 ( 1.0 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (523.3 sec)
DFT XC-terms ... done (505.1 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 51 NV=1287
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.8 sec)
Recalculating density on grid ... done ( 12.0 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done (119.1 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (1162.8 sec)
Property integrals calculated in 1163.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 774.7 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -680.790697696661
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1338
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 ... 0.006248 0.003617 0.057042
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 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 ... 1338
Dimension of the CPSCF-problem ... 65637
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 = 1.9516e-01 ( 26.0 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.6087e-03 ( 23.9 sec 0/ 3 done)
ITERATION 2: ||err||_max = 3.2828e-05 ( 25.0 sec 3/ 3 done)
CP-SCF equations solved in 74.8 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 398.0 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1338
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 ... 0.006248 0.003617 0.057042
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 ( 24 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 : -680.7906976966605725 Eh
Basis : AO
X Y Z
Electronic contribution: -0.195045555 -1.007397053 -0.110703374
Nuclear contribution : -1.282210713 1.157277403 0.261775123
-----------------------------------------
Total Dipole Moment : -1.477256268 0.149880350 0.151071749
-----------------------------------------
Magnitude (a.u.) : 1.492505569
Magnitude (Debye) : 3.793647671
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.035081 0.023329 0.014126
Rotational constants in MHz : 1051.714502 699.391768 423.487773
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.459839 -0.309970 0.019004
x,y,z [Debye]: 3.710616 -0.787880 0.048303
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 53.8 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) :
329.834 0.452 -3.287
0.500 337.900 2.181
-4.288 2.128 284.341
Paramagnetic contribution to the shielding tensor (ppm):
-293.906 -38.674 9.953
-49.001 -293.794 -1.443
8.589 -3.632 -152.673
Total shielding tensor (ppm):
35.928 -38.222 6.666
-48.501 44.106 0.738
4.301 -1.504 131.668
Diagonalized sT*s matrix:
sDSO 334.495 333.629 283.952 iso= 317.358
sPSO -337.753 -250.756 -151.864 iso= -246.791
--------------- --------------- ---------------
Total -3.258 82.873 132.088 iso= 70.567
Orientation:
X 0.6953792 -0.7154590 0.0675731
Y 0.7185173 0.6939356 -0.0467571
Z -0.0134386 0.0810664 0.9966181
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.460 0.410 -3.233
-2.455 260.590 1.688
-3.755 1.574 226.839
Paramagnetic contribution to the shielding tensor (ppm):
-223.762 -43.761 3.163
-35.079 -295.286 -2.540
3.612 -2.157 -162.511
Total shielding tensor (ppm):
43.698 -43.351 -0.069
-37.534 -34.696 -0.852
-0.143 -0.583 64.328
Diagonalized sT*s matrix:
sDSO 262.364 265.986 226.539 iso= 251.630
sPSO -305.145 -214.214 -162.199 iso= -227.186
--------------- --------------- ---------------
Total -42.781 51.772 64.340 iso= 24.444
Orientation:
X 0.6346349 -0.7714472 0.0459101
Y 0.7727916 0.6339303 -0.0304226
Z -0.0056344 0.0547862 0.9984822
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
337.584 1.171 -3.590
-2.561 332.464 1.977
-3.955 2.216 292.922
Paramagnetic contribution to the shielding tensor (ppm):
-221.048 37.332 8.462
32.690 -279.090 -9.052
7.770 -10.301 -136.797
Total shielding tensor (ppm):
116.536 38.503 4.872
30.129 53.374 -7.075
3.815 -8.085 156.124
Diagonalized sT*s matrix:
sDSO 334.217 336.231 292.521 iso= 320.990
sPSO -296.477 -204.732 -135.726 iso= -212.312
--------------- --------------- ---------------
Total 37.740 131.499 156.795 iso= 108.678
Orientation:
X -0.4240327 0.9035206 0.0620221
Y 0.9025823 0.4272348 -0.0530622
Z 0.0744409 -0.0334800 0.9966633
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
257.405 2.660 -2.583
0.775 267.077 1.508
-3.225 0.394 224.130
Paramagnetic contribution to the shielding tensor (ppm):
-319.136 2.641 14.885
10.896 -219.306 -3.239
15.804 -1.624 -145.842
Total shielding tensor (ppm):
-61.732 5.301 12.302
11.671 47.771 -1.731
12.580 -1.230 78.288
Diagonalized sT*s matrix:
sDSO 266.563 258.198 223.851 iso= 249.537
sPSO -222.588 -317.244 -144.452 iso= -228.095
--------------- --------------- ---------------
Total 43.974 -59.047 79.399 iso= 21.442
Orientation:
X -0.1207101 -0.9885449 0.0905981
Y 0.9920915 -0.1232969 -0.0235008
Z 0.0344020 0.0870448 0.9956102
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.335 2.132 -1.824
4.199 264.821 0.671
-3.428 0.168 242.734
Paramagnetic contribution to the shielding tensor (ppm):
-240.764 -4.352 10.113
-4.348 -223.338 -4.148
9.516 -2.391 -114.563
Total shielding tensor (ppm):
28.572 -2.220 8.289
-0.149 41.482 -3.477
6.088 -2.222 128.171
Diagonalized sT*s matrix:
sDSO 269.906 264.495 242.489 iso= 258.963
sPSO -241.914 -223.042 -113.710 iso= -192.888
--------------- --------------- ---------------
Total 27.992 41.453 128.779 iso= 66.075
Orientation:
X -0.9963465 -0.0557766 0.0646726
Y -0.0578348 0.9978632 -0.0304017
Z 0.0628387 0.0340310 0.9974433
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.407 -1.009 -2.542
-3.447 258.599 1.781
-2.883 0.282 237.222
Paramagnetic contribution to the shielding tensor (ppm):
-294.282 24.675 13.908
0.137 -252.467 -5.690
11.810 -5.227 -138.863
Total shielding tensor (ppm):
-26.875 23.665 11.367
-3.309 6.132 -3.909
8.927 -4.944 98.359
Diagonalized sT*s matrix:
sDSO 260.308 265.959 236.961 iso= 254.410
sPSO -258.741 -289.205 -137.666 iso= -228.537
--------------- --------------- ---------------
Total 1.567 -23.246 99.296 iso= 25.872
Orientation:
X 0.6642617 -0.7444998 0.0669060
Y 0.7471976 0.6638738 -0.0311018
Z -0.0212618 0.0706518 0.9972744
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
329.890 -2.711 -1.929
3.869 336.599 1.512
-4.372 5.109 309.135
Paramagnetic contribution to the shielding tensor (ppm):
-295.052 58.578 16.202
62.871 -309.618 -14.858
15.463 -14.038 -153.961
Total shielding tensor (ppm):
34.838 55.867 14.272
66.740 26.980 -13.346
11.091 -8.928 155.173
Diagonalized sT*s matrix:
sDSO 333.982 333.021 308.620 iso= 325.208
sPSO -364.918 -241.734 -151.979 iso= -252.877
--------------- --------------- ---------------
Total -30.937 91.287 156.641 iso= 72.331
Orientation:
X -0.6153165 0.7856965 0.0637698
Y 0.7854670 0.6179394 -0.0345313
Z 0.0665370 -0.0288414 0.9973670
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
261.580 -1.641 -1.252
1.999 271.494 0.439
-1.126 0.189 250.148
Paramagnetic contribution to the shielding tensor (ppm):
-278.562 -28.692 8.622
-17.542 -232.306 -2.562
10.952 -3.371 -159.553
Total shielding tensor (ppm):
-16.982 -30.333 7.370
-15.543 39.187 -2.123
9.826 -3.182 90.596
Diagonalized sT*s matrix:
sDSO 261.723 271.319 250.179 iso= 261.074
sPSO -280.797 -231.134 -158.489 iso= -223.474
--------------- --------------- ---------------
Total -19.074 40.185 91.690 iso= 37.600
Orientation:
X -0.9944013 -0.0232690 0.1030757
Y -0.0337587 0.9942910 -0.1012216
Z 0.1001320 0.1041346 0.9895098
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
349.882 -4.006 -1.012
-14.137 326.037 0.942
-1.412 -0.406 340.354
Paramagnetic contribution to the shielding tensor (ppm):
-530.072 12.419 32.668
35.316 -374.730 -15.460
34.603 -14.691 -124.833
Total shielding tensor (ppm):
-180.190 8.413 31.656
21.179 -48.693 -14.518
33.191 -15.097 215.521
Diagonalized sT*s matrix:
sDSO 324.602 351.439 340.233 iso= 338.758
sPSO -372.205 -535.942 -121.488 iso= -343.212
--------------- --------------- ---------------
Total -47.603 -184.503 218.744 iso= -4.454
Orientation:
X 0.0937756 0.9911314 0.0941520
Y 0.9944545 -0.0887266 -0.0564602
Z 0.0476056 -0.0989245 0.9939556
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
243.679 6.175 -0.895
-4.121 263.764 1.496
-1.252 1.058 228.914
Paramagnetic contribution to the shielding tensor (ppm):
-118.135 -9.331 2.329
0.866 -89.568 0.143
2.559 0.597 -84.614
Total shielding tensor (ppm):
125.544 -3.156 1.435
-3.256 174.196 1.639
1.307 1.655 144.300
Diagonalized sT*s matrix:
sDSO 243.973 228.787 263.597 iso= 245.452
sPSO -118.754 -84.453 -89.110 iso= -97.439
--------------- --------------- ---------------
Total 125.219 144.334 174.487 iso= 148.013
Orientation:
X 0.9947127 0.0803068 -0.0640118
Y 0.0678681 -0.0462446 0.9966220
Z -0.0770753 0.9956969 0.0514503
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
420.430 -12.186 -3.390
-12.034 400.493 1.781
-3.725 2.258 380.451
Paramagnetic contribution to the shielding tensor (ppm):
-638.260 65.477 48.139
80.409 -523.653 -24.254
46.040 -23.632 -82.853
Total shielding tensor (ppm):
-217.830 53.291 44.749
68.375 -123.161 -22.472
42.315 -21.374 297.597
Diagonalized sT*s matrix:
sDSO 394.782 426.472 380.120 iso= 400.458
sPSO -488.269 -677.893 -78.605 iso= -414.922
--------------- --------------- ---------------
Total -93.487 -251.421 301.514 iso= -14.464
Orientation:
X 0.4204044 -0.9057919 0.0529252
Y 0.9073126 0.4192507 -0.0318241
Z 0.0066371 0.0613987 0.9980913
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
401.126 -0.660 -0.367
1.745 426.614 1.749
-1.099 0.307 391.457
Paramagnetic contribution to the shielding tensor (ppm):
-530.803 63.981 43.690
31.718 -755.071 -22.941
41.002 -28.510 -58.626
Total shielding tensor (ppm):
-129.677 63.321 43.322
33.463 -328.457 -21.192
39.904 -28.202 332.830
Diagonalized sT*s matrix:
sDSO 402.416 395.103 421.678 iso= 406.399
sPSO -523.814 -133.303 -687.383 iso= -448.167
--------------- --------------- ---------------
Total -121.399 261.800 -265.705 iso= -41.768
Orientation:
X -0.9766793 0.0067616 0.2145970
Y -0.2030575 0.2956213 -0.9334751
Z 0.0697513 0.9552813 0.2873542
--------------
Nucleus 12C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.648 -9.352 -2.029
-7.086 252.436 2.662
-2.720 3.391 232.767
Paramagnetic contribution to the shielding tensor (ppm):
-115.094 -13.389 -0.082
-13.612 -87.784 0.412
1.602 3.314 -103.364
Total shielding tensor (ppm):
134.554 -22.742 -2.110
-20.698 164.652 3.073
-1.118 6.705 129.403
Diagonalized sT*s matrix:
sDSO 243.391 232.409 259.051 iso= 244.950
sPSO -120.331 -103.432 -82.479 iso= -102.081
--------------- --------------- ---------------
Total 123.060 128.977 176.572 iso= 142.870
Orientation:
X 0.8719867 -0.1768290 -0.4564763
Y 0.4673195 0.0230028 0.8837892
Z -0.1457794 -0.9839727 0.1026938
--------------
Nucleus 13C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.145 3.946 -1.618
15.293 252.589 0.039
-1.381 0.423 231.610
Paramagnetic contribution to the shielding tensor (ppm):
-97.960 17.377 2.266
6.488 -113.962 -2.321
2.436 -2.675 -75.634
Total shielding tensor (ppm):
158.185 21.322 0.648
21.781 138.627 -2.282
1.055 -2.252 155.976
Diagonalized sT*s matrix:
sDSO 244.956 231.483 263.905 iso= 246.781
sPSO -120.395 -75.345 -91.816 iso= -95.852
--------------- --------------- ---------------
Total 124.561 156.138 172.089 iso= 150.930
Orientation:
X 0.5387503 0.0682387 0.8396973
Y -0.8390762 -0.0458527 0.5420781
Z -0.0754931 0.9966148 -0.0325543
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.940 2.030 -2.399
4.351 26.821 -0.895
-1.973 -0.320 20.457
Paramagnetic contribution to the shielding tensor (ppm):
-18.393 -0.706 2.043
-3.984 -0.457 1.178
1.751 0.632 -0.261
Total shielding tensor (ppm):
25.547 1.324 -0.356
0.368 26.364 0.282
-0.222 0.312 20.195
Diagonalized sT*s matrix:
sDSO 20.337 36.620 34.260 iso= 30.406
sPSO -0.177 -11.571 -7.364 iso= -6.371
--------------- --------------- ---------------
Total 20.161 25.050 26.896 iso= 24.035
Orientation:
X 0.0641959 -0.8511035 -0.5210582
Y -0.0551493 0.5183116 -0.8534118
Z 0.9964123 0.0835215 -0.0136643
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.057 -4.732 -5.304
-4.240 29.833 6.848
-6.528 8.323 29.395
Paramagnetic contribution to the shielding tensor (ppm):
1.508 4.098 3.292
2.469 -0.327 -3.084
3.300 -3.928 -0.382
Total shielding tensor (ppm):
25.565 -0.633 -2.012
-1.771 29.506 3.765
-3.229 4.395 29.013
Diagonalized sT*s matrix:
sDSO 20.383 22.615 40.287 iso= 27.762
sPSO 3.512 3.389 -6.102 iso= 0.266
--------------- --------------- ---------------
Total 23.895 26.005 34.185 iso= 28.028
Orientation:
X -0.7412968 0.5935262 -0.3133779
Y 0.2700489 0.6912017 0.6703087
Z -0.6144532 -0.4122703 0.6726667
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.731 7.849 -0.509
3.159 35.338 0.229
-0.672 0.074 22.294
Paramagnetic contribution to the shielding tensor (ppm):
-4.043 -6.729 -0.098
-0.742 -5.390 0.023
0.141 0.319 -1.555
Total shielding tensor (ppm):
29.688 1.120 -0.608
2.416 29.949 0.252
-0.532 0.393 20.739
Diagonalized sT*s matrix:
sDSO 22.246 29.042 40.075 iso= 30.454
sPSO -1.564 -0.942 -8.482 iso= -3.662
--------------- --------------- ---------------
Total 20.682 28.100 31.593 iso= 26.792
Orientation:
X 0.0726730 -0.7198963 -0.6902666
Y -0.0480648 0.6887645 -0.7233901
Z 0.9961970 0.0857485 0.0154530
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.496 -6.457 5.272
-5.827 30.941 -6.234
6.587 -7.357 26.366
Paramagnetic contribution to the shielding tensor (ppm):
0.837 4.948 -3.016
3.232 -0.738 2.867
-3.251 3.222 1.233
Total shielding tensor (ppm):
26.333 -1.510 2.255
-2.595 30.203 -3.367
3.336 -4.135 27.599
Diagonalized sT*s matrix:
sDSO 20.156 22.267 40.379 iso= 27.601
sPSO 3.779 3.674 -6.120 iso= 0.444
--------------- --------------- ---------------
Total 23.935 25.941 34.259 iso= 28.045
Orientation:
X -0.6499390 0.6460097 0.4003134
Y 0.2079349 0.6577953 -0.7239257
Z 0.7309873 0.3872684 0.5618548
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.976 1.753 -1.843
-2.150 35.738 -6.334
0.550 -6.730 29.128
Paramagnetic contribution to the shielding tensor (ppm):
0.813 -2.862 1.033
2.734 -5.598 2.907
-1.710 2.768 -6.174
Total shielding tensor (ppm):
26.789 -1.109 -0.810
0.584 30.140 -3.428
-1.161 -3.962 22.954
Diagonalized sT*s matrix:
sDSO 25.271 26.183 39.389 iso= 30.281
sPSO -4.059 0.786 -7.686 iso= -3.653
--------------- --------------- ---------------
Total 21.211 26.969 31.703 iso= 26.628
Orientation:
X 0.1805943 0.9825869 0.0436890
Y 0.3730873 -0.1095358 0.9213077
Z 0.9100503 -0.1500831 -0.3863722
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
22.502 -1.496 -0.692
-3.573 29.132 7.953
-5.569 9.302 34.485
Paramagnetic contribution to the shielding tensor (ppm):
3.158 -0.010 -0.346
2.692 -0.561 -3.693
4.622 -4.042 -6.311
Total shielding tensor (ppm):
25.660 -1.506 -1.038
-0.881 28.570 4.260
-0.947 5.259 28.174
Diagonalized sT*s matrix:
sDSO 23.356 21.670 41.093 iso= 28.706
sPSO 0.246 3.688 -7.650 iso= -1.238
--------------- --------------- ---------------
Total 23.602 25.359 33.443 iso= 27.468
Orientation:
X 0.0630323 0.9795869 -0.1908835
Y 0.6912988 0.0950938 0.7162843
Z -0.7198145 0.1771066 0.6711932
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.286 -5.344 1.132
-2.119 23.627 0.335
2.328 -0.360 17.102
Paramagnetic contribution to the shielding tensor (ppm):
-8.274 4.207 -0.466
-0.874 4.347 -0.063
-1.294 0.638 5.906
Total shielding tensor (ppm):
32.011 -1.137 0.666
-2.993 27.975 0.273
1.034 0.278 23.008
Diagonalized sT*s matrix:
sDSO 16.991 23.325 40.699 iso= 27.005
sPSO 5.891 3.862 -7.773 iso= 0.660
--------------- --------------- ---------------
Total 22.882 27.187 32.925 iso= 27.665
Orientation:
X -0.1092692 0.3557731 -0.9281626
Y -0.1006546 0.9249939 0.3664082
Z 0.9889029 0.1334610 -0.0652631
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.998 2.602 -8.482
1.850 21.891 -0.141
-10.469 0.144 29.657
Paramagnetic contribution to the shielding tensor (ppm):
-2.850 -1.522 4.408
0.170 4.295 -0.513
4.835 -0.400 0.455
Total shielding tensor (ppm):
29.148 1.080 -4.074
2.020 26.186 -0.654
-5.633 -0.257 30.112
Diagonalized sT*s matrix:
sDSO 20.408 22.860 40.278 iso= 27.849
sPSO 3.923 3.527 -5.549 iso= 0.634
--------------- --------------- ---------------
Total 24.330 26.387 34.729 iso= 28.482
Orientation:
X 0.6904825 -0.2372997 -0.6833175
Y -0.4530997 -0.8782578 -0.1528530
Z 0.5638569 -0.4151532 0.7139420
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.040 1.790 8.202
0.954 21.839 -0.354
9.550 -0.915 26.397
Paramagnetic contribution to the shielding tensor (ppm):
-4.260 -1.082 -4.183
0.688 4.338 0.422
-3.899 0.688 1.984
Total shielding tensor (ppm):
30.780 0.708 4.019
1.642 26.177 0.068
5.652 -0.227 28.381
Diagonalized sT*s matrix:
sDSO 20.271 22.583 40.423 iso= 27.759
sPSO 3.994 3.838 -5.771 iso= 0.687
--------------- --------------- ---------------
Total 24.265 26.422 34.651 iso= 28.446
Orientation:
X -0.5796723 0.1670443 0.7975439
Y 0.3953589 0.9134935 0.0960257
Z 0.7125106 -0.3709795 0.5955693
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.163 -0.340 -0.152
4.495 39.021 0.532
-0.305 0.760 23.852
Paramagnetic contribution to the shielding tensor (ppm):
-1.043 0.771 -0.417
-5.347 -8.802 -0.077
-0.303 -0.379 -3.092
Total shielding tensor (ppm):
28.119 0.431 -0.569
-0.852 30.219 0.456
-0.608 0.381 20.760
Diagonalized sT*s matrix:
sDSO 23.808 29.828 38.400 iso= 30.678
sPSO -3.112 -1.690 -8.136 iso= -4.312
--------------- --------------- ---------------
Total 20.696 28.138 30.263 iso= 26.366
Orientation:
X 0.0779383 -0.9894495 0.1221279
Y -0.0417838 -0.1256348 -0.9911963
Z 0.9960822 0.0721492 -0.0511347
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 70.567 92.280
1 C 24.444 59.845
2 N 108.678 72.176
3 C 21.442 86.935
4 C 66.075 94.056
5 C 25.872 110.135
6 N 72.331 126.466
7 C 37.600 81.134
8 N -4.454 334.797
9 C 148.013 39.710
10 O -14.464 473.968
11 O -41.768 -335.905
12 C 142.870 50.554
13 C 150.930 31.739
14 H 24.035 4.291
15 H 28.028 9.235
16 H 26.792 7.202
17 H 28.045 9.321
18 H 26.628 7.613
19 H 27.468 8.962
20 H 27.665 7.891
21 H 28.482 9.371
22 H 28.446 9.308
23 H 26.366 5.846
NMR shielding tensor and spin rotation calculation done in 53.8 sec
Maximum memory used throughout the entire PROP-calculation: 343.2 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 ... 2576.757 sec (= 42.946 min)
Startup calculation ... 22.607 sec (= 0.377 min) 0.9 %
SCF iterations ... 1257.327 sec (= 20.955 min) 48.8 %
Property integrals ... 1163.780 sec (= 19.396 min) 45.2 %
SCF Response ... 78.542 sec (= 1.309 min) 3.0 %
Property calculations ... 54.501 sec (= 0.908 min) 2.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 42 minutes 57 seconds 359 msec
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