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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: Mon Apr 20 11:47:03 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 30247
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline
***********************************
***************************************
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 1.535186 0.659188 -0.092161
C 1.702351 -0.744459 -0.132371
N 0.538881 -1.523625 -0.074608
C 0.310004 1.382420 0.002297
C -0.805496 0.475123 0.053670
C -0.691143 -0.913181 0.017710
N -2.163623 0.711708 0.147088
C -2.774799 -0.508716 0.161813
N -1.910225 -1.521290 0.084557
C 0.677758 -2.973118 -0.113197
O 2.812366 -1.257783 -0.213613
O 0.256379 2.611584 0.032775
H 2.492861 2.497893 -0.106119
C 2.772829 1.431047 -0.152357
H -3.864860 -0.616028 0.230499
H 1.184472 -3.287175 -1.046726
H -0.335396 -3.409331 -0.062027
H 1.290105 -3.325433 0.740050
H 3.319548 1.212213 -1.090320
H 3.435069 1.163613 0.693859
H -2.592517 1.637171 0.193533
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.901081 1.245685 -0.174159
1 C 6.0000 0 12.011 3.216977 -1.406824 -0.250145
2 N 7.0000 0 14.007 1.018338 -2.879234 -0.140989
3 C 6.0000 0 12.011 0.585823 2.612395 0.004341
4 C 6.0000 0 12.011 -1.522167 0.897852 0.101422
5 C 6.0000 0 12.011 -1.306071 -1.725662 0.033467
6 N 7.0000 0 14.007 -4.088655 1.344933 0.277956
7 C 6.0000 0 12.011 -5.243610 -0.961334 0.305782
8 N 7.0000 0 14.007 -3.609802 -2.874821 0.159790
9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911
10 O 8.0000 0 15.999 5.314602 -2.376865 -0.403670
11 O 8.0000 0 15.999 0.484486 4.935179 0.061936
12 H 1.0000 0 1.008 4.710825 4.720334 -0.200536
13 C 6.0000 0 12.011 5.239887 2.704287 -0.287913
14 H 1.0000 0 1.008 -7.303527 -1.164124 0.435580
15 H 1.0000 0 1.008 2.238328 -6.211861 -1.978025
16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117214
17 H 1.0000 0 1.008 2.437945 -6.284158 1.398492
18 H 1.0000 0 1.008 6.273037 2.290751 -2.060406
19 H 1.0000 0 1.008 6.491340 2.198910 1.311203
20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414137858179 0.00000000 0.00000000
N 2 1 0 1.401463042904 116.90637910 0.00000000
C 1 2 3 1.425853348950 127.36723952 0.05691260
C 4 1 2 1.438807590103 110.40748989 359.92174247
C 3 2 1 1.376271605039 119.87640418 359.94949748
N 5 4 1 1.381741051383 131.03256526 179.93371313
C 7 5 4 1.364986325344 106.72276388 180.14109448
N 8 7 5 1.333702664198 112.82589719 0.00000000
C 3 2 1 1.456641990710 118.22892553 180.03487742
O 2 1 3 1.225657004127 121.64466667 180.01789559
O 4 1 2 1.230710643492 123.07051018 179.92952564
H 1 2 3 2.073203392920 145.64076276 179.59068668
C 13 1 2 1.103938594934 42.29755976 0.54018426
H 8 7 5 1.097481943205 122.19649745 180.01078899
H 10 3 2 1.107640406850 110.37044150 300.68703685
H 10 3 2 1.104255938623 107.72132999 180.22330436
H 10 3 2 1.107756810244 110.41270922 59.80404129
H 14 13 1 1.107503757956 110.58639595 120.37523970
H 14 13 1 1.107323024511 110.67475097 239.65857296
H 7 5 4 1.021072458560 124.82900275 0.17991023
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.672333267568 0.00000000 0.00000000
N 2 1 0 2.648381337900 116.90637910 0.00000000
C 1 2 3 2.694472336650 127.36723952 0.05691260
C 4 1 2 2.718952304702 110.40748989 359.92174247
C 3 2 1 2.600776419416 119.87640418 359.94949748
N 5 4 1 2.611112175111 131.03256526 179.93371313
C 7 5 4 2.579450331448 106.72276388 180.14109448
N 8 7 5 2.520332779415 112.82589719 0.00000000
C 3 2 1 2.752654437611 118.22892553 180.03487742
O 2 1 3 2.316156071922 121.64466667 180.01789559
O 4 1 2 2.325706066302 123.07051018 179.92952564
H 1 2 3 3.917786632535 145.64076276 179.59068668
C 13 1 2 2.086141613090 42.29755976 0.54018426
H 8 7 5 2.073940309581 122.19649745 180.01078899
H 10 3 2 2.093137023811 110.37044150 300.68703685
H 10 3 2 2.086741305754 107.72132999 180.22330436
H 10 3 2 2.093356994348 110.41270922 59.80404129
H 14 13 1 2.092878794825 110.58639595 120.37523970
H 14 13 1 2.092537258111 110.67475097 239.65857296
H 7 5 4 1.929547309568 124.82900275 0.17991023
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 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
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 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
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 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
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 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
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 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
------------------------------------------------------------------------------
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 ... 21
Number of basis functions ... 1200
Number of shells ... 348
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 ... 5388
# of shells in Aux-J ... 1212
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5388
# of shells in Aux-JK ... 1212
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5388
# of shells in Aux-C ... 1212
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348
=> 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 ... 60726
Shell pairs after pre-screening ... 45210
Total number of primitive shell pairs ... 153302
Primitive shell pairs kept ... 81763
la=0 lb=0: 3934 shell pairs
la=1 lb=0: 10198 shell pairs
la=1 lb=1: 6579 shell pairs
la=2 lb=0: 5204 shell pairs
la=2 lb=1: 6624 shell pairs
la=2 lb=2: 1726 shell pairs
la=3 lb=0: 2520 shell pairs
la=3 lb=1: 3149 shell pairs
la=3 lb=2: 1618 shell pairs
la=3 lb=3: 403 shell pairs
la=4 lb=0: 990 shell pairs
la=4 lb=1: 1243 shell pairs
la=4 lb=2: 646 shell pairs
la=4 lb=3: 306 shell pairs
la=4 lb=4: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 1200 fit in memory
:Max Core in MB = 4096.00
MB in use = 65.53
MB left = 4030.47
MB needed = 21.99
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 3.2 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748816558200 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.251e-06
Time for diagonalization ... 0.691 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.237 sec
Total time needed ... 0.933 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 ... 108693
Total number of batches ... 1710
Average number of points per batch ... 63
Average number of grid points per atom ... 5176
Grids setup in 2.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 16.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 451.5 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 .... 5388
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 1200
Nuclear Repulsion ENuc .... 811.7488165582 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 ( 5.8 sec)
Making the grid ... done ( 0.6 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.4 sec)
promolecular density results
# of electrons = 93.996632677
EX = -80.674547408
EC = -3.193315730
EX+EC = -83.867863138
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.5 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 11.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 12.5 sec
Maximum memory used throughout the entire GUESS-calculation: 267.1 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -641.1137473493615744 0.00e+00 4.32e-04 4.94e-02 3.01e-01 0.700 77.3
2 -641.2876362646657071 -1.74e-01 2.91e-04 3.79e-02 8.32e-02 0.700 73.2
***Turning on AO-DIIS***
3 -641.3353935935599566 -4.78e-02 1.85e-04 2.02e-02 3.40e-02 0.700 69.8
4 -641.3718838303584562 -3.65e-02 4.14e-04 4.49e-02 2.14e-02 0.000 67.0
5 -641.4560356392303220 -8.42e-02 6.48e-05 5.99e-03 8.07e-03 0.000 67.6
6 -641.4568599401402480 -8.24e-04 3.28e-05 3.25e-03 3.46e-03 0.000 65.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -641.4569366780845030 -7.67e-05 1.57e-05 1.55e-03 1.97e-03 61.9
*** Restarting incremental Fock matrix formation ***
8 -641.4569527139594811 -1.60e-05 1.19e-05 1.07e-03 1.46e-04 79.8
9 -641.4569525194945072 1.94e-07 3.40e-06 2.26e-04 2.20e-04 59.6
10 -641.4569545085137179 -1.99e-06 3.75e-06 2.99e-04 8.34e-05 57.8
11 -641.4569537798934107 7.29e-07 9.33e-07 8.49e-05 1.97e-04 57.2
12 -641.4569548924262108 -1.11e-06 1.81e-06 1.76e-04 4.99e-05 56.1
13 -641.4569549958875996 -1.03e-07 5.40e-07 4.75e-05 8.14e-05 54.8
14 -641.4569549351451769 6.07e-08 8.68e-07 6.80e-05 1.96e-05 53.0
15 -641.4569547484704799 1.87e-07 4.35e-07 3.05e-05 2.90e-05 52.6
16 -641.4569550002472624 -2.52e-07 4.25e-07 4.67e-05 6.42e-06 49.8
17 -641.4569551203921947 -1.20e-07 2.98e-07 4.96e-05 1.14e-05 48.8
18 -641.4569549005007048 2.20e-07 4.29e-07 5.02e-05 1.03e-06 47.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -641.45695490190292 Eh -17454.93113 eV
Components:
Nuclear Repulsion : 811.74881655820036 Eh 22088.80827 eV
Electronic Energy : -1453.20577146010328 Eh -39543.73941 eV
One Electron Energy: -2482.69027373467497 Eh -67557.43690 eV
Two Electron Energy: 1029.48450227457170 Eh 28013.69750 eV
Virial components:
Potential Energy : -1280.11874002085005 Eh -34833.80183 eV
Kinetic Energy : 638.66178511894725 Eh 17378.87070 eV
Virial Ratio : 2.00437660409325
DFT components:
N(Alpha) : 47.000070835121 electrons
N(Beta) : 47.000070835121 electrons
N(Total) : 94.000141670242 electrons
E(X) : -82.819278039075 Eh
E(C) : -3.202613762951 Eh
E(XC) : -86.021891802026 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.1989e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.0179e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2870e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9654e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0300e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.4971e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.864405 -513.3266
1 2.0000 -18.861239 -513.2404
2 2.0000 -14.188713 -386.0945
3 2.0000 -14.169420 -385.5695
4 2.0000 -14.161315 -385.3490
5 2.0000 -14.117057 -384.1447
6 2.0000 -10.125110 -275.5182
7 2.0000 -10.105639 -274.9884
8 2.0000 -10.080385 -274.3012
9 2.0000 -10.074375 -274.1377
10 2.0000 -10.040107 -273.2052
11 2.0000 -10.036088 -273.0958
12 2.0000 -10.023872 -272.7634
13 2.0000 -1.004548 -27.3351
14 2.0000 -0.980517 -26.6812
15 2.0000 -0.971119 -26.4255
16 2.0000 -0.909665 -24.7533
17 2.0000 -0.875764 -23.8308
18 2.0000 -0.838649 -22.8208
19 2.0000 -0.736233 -20.0339
20 2.0000 -0.679847 -18.4996
21 2.0000 -0.661839 -18.0096
22 2.0000 -0.608699 -16.5635
23 2.0000 -0.606822 -16.5125
24 2.0000 -0.581298 -15.8179
25 2.0000 -0.550892 -14.9905
26 2.0000 -0.501718 -13.6524
27 2.0000 -0.473881 -12.8950
28 2.0000 -0.461344 -12.5538
29 2.0000 -0.442708 -12.0467
30 2.0000 -0.419633 -11.4188
31 2.0000 -0.419445 -11.4137
32 2.0000 -0.413601 -11.2546
33 2.0000 -0.412885 -11.2352
34 2.0000 -0.395414 -10.7598
35 2.0000 -0.383589 -10.4380
36 2.0000 -0.365994 -9.9592
37 2.0000 -0.356605 -9.7037
38 2.0000 -0.354210 -9.6386
39 2.0000 -0.352573 -9.5940
40 2.0000 -0.308792 -8.4027
41 2.0000 -0.277700 -7.5566
42 2.0000 -0.266074 -7.2402
43 2.0000 -0.254162 -6.9161
44 2.0000 -0.242801 -6.6069
45 2.0000 -0.228811 -6.2263
46 2.0000 -0.204905 -5.5757
47 0.0000 -0.072032 -1.9601
48 0.0000 -0.021763 -0.5922
49 0.0000 -0.020910 -0.5690
50 0.0000 -0.013797 -0.3754
51 0.0000 -0.002230 -0.0607
52 0.0000 0.012228 0.3327
53 0.0000 0.022113 0.6017
54 0.0000 0.029468 0.8019
55 0.0000 0.030292 0.8243
56 0.0000 0.040449 1.1007
57 0.0000 0.051095 1.3904
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.286449
1 C : 0.618412
2 N : -0.303217
3 C : 0.474952
4 C : -0.016805
5 C : 0.292001
6 N : -0.255624
7 C : 0.186107
8 N : -0.416649
9 C : -0.224449
10 O : -0.463869
11 O : -0.504836
12 H : 0.118393
13 C : -0.257689
14 H : 0.121578
15 H : 0.142428
16 H : 0.098030
17 H : 0.142443
18 H : 0.142908
19 H : 0.143375
20 H : 0.248960
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.564627 s : 3.564627
pz : 1.516100 p : 3.605669
px : 1.086097
py : 1.003472
dz2 : 0.008258 d : 0.108024
dxz : 0.022631
dyz : 0.015686
dx2y2 : 0.028240
dxy : 0.033209
f0 : 0.001281 f : 0.007544
f+1 : 0.000754
f-1 : 0.000789
f+2 : 0.000651
f-2 : 0.000708
f+3 : 0.001888
f-3 : 0.001473
g0 : 0.000024 g : 0.000584
g+1 : 0.000037
g-1 : 0.000036
g+2 : 0.000040
g-2 : 0.000036
g+3 : 0.000006
g-3 : 0.000086
g+4 : 0.000161
g-4 : 0.000158
1 C s : 3.059255 s : 3.059255
pz : 0.838012 p : 2.105925
px : 0.665960
py : 0.601953
dz2 : 0.011489 d : 0.199420
dxz : 0.057919
dyz : 0.036929
dx2y2 : 0.044773
dxy : 0.048310
f0 : 0.002224 f : 0.015501
f+1 : 0.000735
f-1 : 0.000554
f+2 : 0.002263
f-2 : 0.002419
f+3 : 0.005889
f-3 : 0.001417
g0 : 0.000043 g : 0.001487
g+1 : 0.000183
g-1 : 0.000114
g+2 : 0.000094
g-2 : 0.000094
g+3 : 0.000023
g-3 : 0.000199
g+4 : 0.000397
g-4 : 0.000339
2 N s : 3.567908 s : 3.567908
pz : 1.519598 p : 3.608218
px : 1.015760
py : 1.072860
dz2 : 0.007230 d : 0.118179
dxz : 0.020737
dyz : 0.021877
dx2y2 : 0.038552
dxy : 0.029783
f0 : 0.001337 f : 0.008267
f+1 : 0.000963
f-1 : 0.000837
f+2 : 0.000675
f-2 : 0.000718
f+3 : 0.002091
f-3 : 0.001644
g0 : 0.000028 g : 0.000644
g+1 : 0.000044
g-1 : 0.000042
g+2 : 0.000039
g-2 : 0.000051
g+3 : 0.000008
g-3 : 0.000091
g+4 : 0.000166
g-4 : 0.000176
3 C s : 3.121165 s : 3.121165
pz : 0.811156 p : 2.231946
px : 0.719755
py : 0.701035
dz2 : 0.010998 d : 0.156961
dxz : 0.025933
dyz : 0.050898
dx2y2 : 0.040749
dxy : 0.028383
f0 : 0.001951 f : 0.013622
f+1 : 0.000653
f-1 : 0.000846
f+2 : 0.002087
f-2 : 0.001602
f+3 : 0.004746
f-3 : 0.001737
g0 : 0.000038 g : 0.001354
g+1 : 0.000064
g-1 : 0.000184
g+2 : 0.000074
g-2 : 0.000086
g+3 : 0.000013
g-3 : 0.000193
g+4 : 0.000307
g-4 : 0.000395
4 C s : 3.305593 s : 3.305593
pz : 1.105062 p : 2.627793
px : 0.673532
py : 0.849200
dz2 : 0.004643 d : 0.068846
dxz : 0.042476
dyz : 0.022834
dx2y2 : -0.007233
dxy : 0.006127
f0 : 0.002369 f : 0.013746
f+1 : 0.001063
f-1 : 0.001067
f+2 : 0.002042
f-2 : 0.000766
f+3 : 0.002987
f-3 : 0.003451
g0 : 0.000030 g : 0.000826
g+1 : 0.000090
g-1 : 0.000052
g+2 : 0.000060
g-2 : 0.000039
g+3 : 0.000059
g-3 : 0.000090
g+4 : 0.000197
g-4 : 0.000209
5 C s : 3.164476 s : 3.164476
pz : 0.937792 p : 2.413289
px : 0.716578
py : 0.758918
dz2 : 0.004634 d : 0.114242
dxz : 0.046379
dyz : 0.029210
dx2y2 : -0.006004
dxy : 0.040022
f0 : 0.002468 f : 0.014967
f+1 : 0.000866
f-1 : 0.000826
f+2 : 0.002055
f-2 : 0.001506
f+3 : 0.005589
f-3 : 0.001657
g0 : 0.000034 g : 0.001025
g+1 : 0.000130
g-1 : 0.000077
g+2 : 0.000070
g-2 : 0.000050
g+3 : 0.000014
g-3 : 0.000152
g+4 : 0.000278
g-4 : 0.000221
6 N s : 3.440169 s : 3.440169
pz : 1.476995 p : 3.720155
px : 1.105259
py : 1.137901
dz2 : 0.005708 d : 0.086688
dxz : 0.028805
dyz : 0.009267
dx2y2 : 0.022980
dxy : 0.019929
f0 : 0.001135 f : 0.007951
f+1 : 0.001047
f-1 : 0.001136
f+2 : 0.000946
f-2 : 0.000549
f+3 : 0.001319
f-3 : 0.001819
g0 : 0.000025 g : 0.000660
g+1 : 0.000051
g-1 : 0.000036
g+2 : 0.000050
g-2 : 0.000043
g+3 : 0.000073
g-3 : 0.000011
g+4 : 0.000159
g-4 : 0.000211
7 C s : 3.085526 s : 3.085526
pz : 0.934110 p : 2.590638
px : 0.960316
py : 0.696212
dz2 : 0.003050 d : 0.126047
dxz : 0.015209
dyz : 0.040203
dx2y2 : 0.057308
dxy : 0.010277
f0 : 0.001894 f : 0.010801
f+1 : 0.001083
f-1 : 0.000250
f+2 : 0.000460
f-2 : 0.002386
f+3 : 0.001259
f-3 : 0.003469
g0 : 0.000024 g : 0.000880
g+1 : 0.000055
g-1 : 0.000113
g+2 : 0.000060
g-2 : 0.000058
g+3 : 0.000102
g-3 : 0.000026
g+4 : 0.000216
g-4 : 0.000227
8 N s : 3.651106 s : 3.651106
pz : 1.214609 p : 3.684256
px : 1.038918
py : 1.430729
dz2 : 0.008744 d : 0.072751
dxz : 0.015366
dyz : 0.013633
dx2y2 : 0.012442
dxy : 0.022566
f0 : 0.001028 f : 0.007966
f+1 : 0.000951
f-1 : 0.000678
f+2 : 0.000292
f-2 : 0.001220
f+3 : 0.001877
f-3 : 0.001921
g0 : 0.000037 g : 0.000570
g+1 : 0.000041
g-1 : 0.000056
g+2 : 0.000021
g-2 : 0.000064
g+3 : 0.000035
g-3 : 0.000050
g+4 : 0.000130
g-4 : 0.000135
9 C s : 3.240642 s : 3.240642
pz : 1.072017 p : 2.879760
px : 1.030618
py : 0.777125
dz2 : 0.015144 d : 0.097271
dxz : 0.019163
dyz : 0.027774
dx2y2 : 0.019637
dxy : 0.015553
f0 : 0.000844 f : 0.006293
f+1 : 0.000535
f-1 : 0.000753
f+2 : 0.001579
f-2 : 0.000566
f+3 : 0.001276
f-3 : 0.000741
g0 : 0.000042 g : 0.000483
g+1 : 0.000053
g-1 : 0.000065
g+2 : 0.000068
g-2 : 0.000044
g+3 : 0.000004
g-3 : 0.000051
g+4 : 0.000067
g-4 : 0.000091
10 O s : 3.776728 s : 3.776728
pz : 1.479747 p : 4.638449
px : 1.450158
py : 1.708544
dz2 : 0.005271 d : 0.043854
dxz : 0.012418
dyz : 0.003106
dx2y2 : 0.010832
dxy : 0.012227
f0 : 0.000421 f : 0.004461
f+1 : 0.000655
f-1 : 0.000184
f+2 : 0.000369
f-2 : 0.000484
f+3 : 0.000967
f-3 : 0.001381
g0 : 0.000027 g : 0.000377
g+1 : 0.000053
g-1 : 0.000012
g+2 : 0.000030
g-2 : 0.000038
g+3 : 0.000006
g-3 : 0.000047
g+4 : 0.000066
g-4 : 0.000100
11 O s : 3.787065 s : 3.787065
pz : 1.467256 p : 4.668785
px : 1.809030
py : 1.392499
dz2 : 0.005629 d : 0.044373
dxz : 0.000388
dyz : 0.014369
dx2y2 : 0.015173
dxy : 0.008813
f0 : 0.000419 f : 0.004252
f+1 : 0.000060
f-1 : 0.000769
f+2 : 0.000741
f-2 : 0.000031
f+3 : 0.000904
f-3 : 0.001330
g0 : 0.000025 g : 0.000360
g+1 : 0.000000
g-1 : 0.000062
g+2 : 0.000055
g-2 : 0.000009
g+3 : 0.000002
g-3 : 0.000047
g+4 : 0.000096
g-4 : 0.000063
12 H s : 0.828654 s : 0.828654
pz : 0.015170 p : 0.047141
px : 0.015714
py : 0.016257
dz2 : 0.000518 d : 0.005718
dxz : 0.000323
dyz : 0.001593
dx2y2 : 0.001853
dxy : 0.001430
f0 : 0.000001 f : 0.000094
f+1 : 0.000003
f-1 : 0.000032
f+2 : 0.000000
f-2 : 0.000002
f+3 : 0.000027
f-3 : 0.000029
13 C s : 3.236315 s : 3.236315
pz : 1.071827 p : 2.913950
px : 0.867811
py : 0.974312
dz2 : 0.015260 d : 0.100608
dxz : 0.036940
dyz : 0.010504
dx2y2 : 0.020039
dxy : 0.017866
f0 : 0.000780 f : 0.006325
f+1 : 0.000605
f-1 : 0.000704
f+2 : 0.000562
f-2 : 0.001519
f+3 : 0.001462
f-3 : 0.000693
g0 : 0.000042 g : 0.000491
g+1 : 0.000089
g-1 : 0.000028
g+2 : 0.000047
g-2 : 0.000067
g+3 : 0.000005
g-3 : 0.000050
g+4 : 0.000082
g-4 : 0.000082
14 H s : 0.832474 s : 0.832474
pz : 0.016195 p : 0.041473
px : 0.019000
py : 0.006278
dz2 : 0.000589 d : 0.004398
dxz : 0.001174
dyz : 0.000057
dx2y2 : 0.001358
dxy : 0.001218
f0 : -0.000000 f : 0.000078
f+1 : 0.000032
f-1 : 0.000000
f+2 : -0.000003
f-2 : 0.000000
f+3 : 0.000050
f-3 : -0.000002
15 H s : 0.815405 s : 0.815405
pz : 0.013084 p : 0.037150
px : 0.014660
py : 0.009406
dz2 : 0.001593 d : 0.004927
dxz : 0.001119
dyz : 0.001040
dx2y2 : 0.000661
dxy : 0.000514
f0 : 0.000006 f : 0.000089
f+1 : 0.000043
f-1 : 0.000017
f+2 : 0.000005
f-2 : 0.000016
f+3 : 0.000001
f-3 : 0.000002
16 H s : 0.853411 s : 0.853411
pz : 0.014780 p : 0.042954
px : 0.016111
py : 0.012063
dz2 : 0.000522 d : 0.005512
dxz : 0.001640
dyz : 0.000250
dx2y2 : 0.001384
dxy : 0.001715
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 : 0.000050
17 H s : 0.815482 s : 0.815482
pz : 0.013410 p : 0.037062
px : 0.014107
py : 0.009545
dz2 : 0.001587 d : 0.004925
dxz : 0.000960
dyz : 0.000874
dx2y2 : 0.000831
dxy : 0.000674
f0 : 0.000002 f : 0.000089
f+1 : 0.000037
f-1 : 0.000013
f+2 : 0.000008
f-2 : 0.000024
f+3 : 0.000002
f-3 : 0.000004
18 H s : 0.815053 s : 0.815053
pz : 0.012909 p : 0.036976
px : 0.009782
py : 0.014286
dz2 : 0.001602 d : 0.004973
dxz : 0.001203
dyz : 0.001001
dx2y2 : 0.000616
dxy : 0.000552
f0 : 0.000006 f : 0.000089
f+1 : 0.000053
f-1 : 0.000007
f+2 : 0.000011
f-2 : 0.000009
f+3 : 0.000001
f-3 : 0.000002
19 H s : 0.814699 s : 0.814699
pz : 0.013028 p : 0.036872
px : 0.009739
py : 0.014105
dz2 : 0.001580 d : 0.004965
dxz : 0.001050
dyz : 0.000778
dx2y2 : 0.000821
dxy : 0.000737
f0 : 0.000002 f : 0.000089
f+1 : 0.000042
f-1 : 0.000006
f+2 : 0.000018
f-2 : 0.000015
f+3 : 0.000002
f-3 : 0.000004
20 H s : 0.684625 s : 0.684625
pz : 0.025961 p : 0.060570
px : 0.014014
py : 0.020595
dz2 : 0.000499 d : 0.005693
dxz : 0.000413
dyz : 0.001994
dx2y2 : 0.001473
dxy : 0.001314
f0 : 0.000010 f : 0.000152
f+1 : 0.000010
f-1 : 0.000049
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000074
f-3 : -0.000001
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.228693
1 C : -0.565600
2 N : 0.221082
3 C : -0.505461
4 C : -0.124398
5 C : -0.283117
6 N : 0.444532
7 C : -0.079944
8 N : 0.228975
9 C : 0.224703
10 O : 0.252284
11 O : 0.234378
12 H : -0.065915
13 C : 0.212518
14 H : -0.064515
15 H : -0.044827
16 H : -0.053783
17 H : -0.044734
18 H : -0.047321
19 H : -0.047535
20 H : -0.120015
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.721802 s : 2.721802
pz : 1.233166 p : 3.453978
px : 1.110822
py : 1.109991
dz2 : 0.049881 d : 0.546840
dxz : 0.083640
dyz : 0.072165
dx2y2 : 0.178907
dxy : 0.162247
f0 : 0.004179 f : 0.045978
f+1 : 0.003138
f-1 : 0.003480
f+2 : 0.005273
f-2 : 0.005624
f+3 : 0.017423
f-3 : 0.006861
g0 : 0.000103 g : 0.002708
g+1 : 0.000302
g-1 : 0.000303
g+2 : 0.000304
g-2 : 0.000308
g+3 : 0.000064
g-3 : 0.000262
g+4 : 0.000528
g-4 : 0.000534
1 C s : 2.525659 s : 2.525659
pz : 0.743810 p : 2.609498
px : 0.970755
py : 0.894934
dz2 : 0.099790 d : 1.221227
dxz : 0.216665
dyz : 0.154329
dx2y2 : 0.382318
dxy : 0.368125
f0 : 0.009522 f : 0.194606
f+1 : 0.014692
f-1 : 0.010601
f+2 : 0.024518
f-2 : 0.027203
f+3 : 0.069292
f-3 : 0.038779
g0 : 0.000633 g : 0.014609
g+1 : 0.002513
g-1 : 0.001343
g+2 : 0.001682
g-2 : 0.001680
g+3 : 0.000157
g-3 : 0.000949
g+4 : 0.003226
g-4 : 0.002427
2 N s : 2.697907 s : 2.697907
pz : 1.236650 p : 3.453902
px : 1.126214
py : 1.091038
dz2 : 0.046762 d : 0.573929
dxz : 0.086031
dyz : 0.087145
dx2y2 : 0.163617
dxy : 0.190373
f0 : 0.004812 f : 0.050199
f+1 : 0.003749
f-1 : 0.003132
f+2 : 0.005879
f-2 : 0.006748
f+3 : 0.018344
f-3 : 0.007536
g0 : 0.000104 g : 0.002982
g+1 : 0.000397
g-1 : 0.000328
g+2 : 0.000309
g-2 : 0.000347
g+3 : 0.000064
g-3 : 0.000320
g+4 : 0.000548
g-4 : 0.000566
3 C s : 2.545094 s : 2.545094
pz : 0.728807 p : 2.635963
px : 0.897039
py : 1.010116
dz2 : 0.088742 d : 1.146739
dxz : 0.115818
dyz : 0.228720
dx2y2 : 0.294642
dxy : 0.418816
f0 : 0.008861 f : 0.164549
f+1 : 0.007034
f-1 : 0.015200
f+2 : 0.025508
f-2 : 0.015480
f+3 : 0.060009
f-3 : 0.032456
g0 : 0.000523 g : 0.013116
g+1 : 0.000660
g-1 : 0.002599
g+2 : 0.001372
g-2 : 0.001498
g+3 : 0.000084
g-3 : 0.000964
g+4 : 0.002240
g-4 : 0.003176
4 C s : 2.523160 s : 2.523160
pz : 0.880888 p : 2.745939
px : 0.888081
py : 0.976970
dz2 : 0.071686 d : 0.746159
dxz : 0.132901
dyz : 0.091313
dx2y2 : 0.237052
dxy : 0.213206
f0 : 0.007229 f : 0.103123
f+1 : 0.008801
f-1 : 0.005805
f+2 : 0.020573
f-2 : 0.006298
f+3 : 0.030743
f-3 : 0.023675
g0 : 0.000256 g : 0.006016
g+1 : 0.000894
g-1 : 0.000449
g+2 : 0.000789
g-2 : 0.000481
g+3 : 0.000450
g-3 : 0.000244
g+4 : 0.001119
g-4 : 0.001335
5 C s : 2.514193 s : 2.514193
pz : 0.789054 p : 2.669996
px : 0.916295
py : 0.964647
dz2 : 0.083663 d : 0.954928
dxz : 0.177261
dyz : 0.129412
dx2y2 : 0.272364
dxy : 0.292229
f0 : 0.007709 f : 0.135814
f+1 : 0.011328
f-1 : 0.006829
f+2 : 0.020031
f-2 : 0.017234
f+3 : 0.047985
f-3 : 0.024697
g0 : 0.000341 g : 0.008186
g+1 : 0.001372
g-1 : 0.000765
g+2 : 0.000898
g-2 : 0.000897
g+3 : 0.000141
g-3 : 0.000526
g+4 : 0.001809
g-4 : 0.001437
6 N s : 2.666941 s : 2.666941
pz : 1.155161 p : 3.359607
px : 1.088951
py : 1.115494
dz2 : 0.039381 d : 0.479306
dxz : 0.101343
dyz : 0.040983
dx2y2 : 0.141140
dxy : 0.156459
f0 : 0.002525 f : 0.046660
f+1 : 0.002981
f-1 : 0.003876
f+2 : 0.008364
f-2 : 0.004950
f+3 : 0.008013
f-3 : 0.015951
g0 : 0.000104 g : 0.002955
g+1 : 0.000454
g-1 : 0.000274
g+2 : 0.000385
g-2 : 0.000360
g+3 : 0.000136
g-3 : 0.000112
g+4 : 0.000583
g-4 : 0.000547
7 C s : 2.547711 s : 2.547711
pz : 0.773432 p : 2.641628
px : 0.970543
py : 0.897653
dz2 : 0.064323 d : 0.767554
dxz : 0.045973
dyz : 0.162453
dx2y2 : 0.297611
dxy : 0.197194
f0 : 0.006034 f : 0.115796
f+1 : 0.007625
f-1 : 0.008579
f+2 : 0.004921
f-2 : 0.024576
f+3 : 0.029357
f-3 : 0.034704
g0 : 0.000307 g : 0.007256
g+1 : 0.000422
g-1 : 0.001372
g+2 : 0.000844
g-2 : 0.001009
g+3 : 0.000365
g-3 : 0.000131
g+4 : 0.001303
g-4 : 0.001503
8 N s : 2.873480 s : 2.873480
pz : 1.045226 p : 3.483192
px : 1.098380
py : 1.339585
dz2 : 0.035382 d : 0.365087
dxz : 0.080255
dyz : 0.025453
dx2y2 : 0.103158
dxy : 0.120840
f0 : 0.002705 f : 0.046634
f+1 : 0.003308
f-1 : 0.002534
f+2 : 0.002049
f-2 : 0.009692
f+3 : 0.014017
f-3 : 0.012329
g0 : 0.000115 g : 0.002632
g+1 : 0.000414
g-1 : 0.000142
g+2 : 0.000178
g-2 : 0.000296
g+3 : 0.000186
g-3 : 0.000145
g+4 : 0.000595
g-4 : 0.000563
9 C s : 2.487724 s : 2.487724
pz : 0.968212 p : 2.724706
px : 0.976883
py : 0.779610
dz2 : 0.080056 d : 0.491370
dxz : 0.069022
dyz : 0.120865
dx2y2 : 0.117812
dxy : 0.103614
f0 : 0.006467 f : 0.068963
f+1 : 0.008442
f-1 : 0.010098
f+2 : 0.012003
f-2 : 0.005779
f+3 : 0.011135
f-3 : 0.015038
g0 : 0.000128 g : 0.002534
g+1 : 0.000043
g-1 : 0.000477
g+2 : 0.000262
g-2 : 0.000289
g+3 : 0.000029
g-3 : 0.000358
g+4 : 0.000392
g-4 : 0.000556
10 O s : 3.227747 s : 3.227747
pz : 1.338284 p : 4.347160
px : 1.478747
py : 1.530129
dz2 : 0.016849 d : 0.151732
dxz : 0.032465
dyz : 0.007611
dx2y2 : 0.047612
dxy : 0.047196
f0 : 0.001737 f : 0.019207
f+1 : 0.002344
f-1 : 0.000786
f+2 : 0.001527
f-2 : 0.001996
f+3 : 0.005914
f-3 : 0.004902
g0 : 0.000101 g : 0.001871
g+1 : 0.000226
g-1 : 0.000051
g+2 : 0.000130
g-2 : 0.000154
g+3 : 0.000045
g-3 : 0.000217
g+4 : 0.000526
g-4 : 0.000421
11 O s : 3.240446 s : 3.240446
pz : 1.327397 p : 4.351713
px : 1.553500
py : 1.470816
dz2 : 0.016783 d : 0.153052
dxz : 0.000593
dyz : 0.035709
dx2y2 : 0.050205
dxy : 0.049761
f0 : 0.001646 f : 0.018616
f+1 : 0.000431
f-1 : 0.002636
f+2 : 0.002848
f-2 : 0.000124
f+3 : 0.006299
f-3 : 0.004632
g0 : 0.000091 g : 0.001796
g+1 : 0.000003
g-1 : 0.000252
g+2 : 0.000200
g-2 : 0.000079
g+3 : 0.000019
g-3 : 0.000199
g+4 : 0.000396
g-4 : 0.000557
12 H s : 0.741760 s : 0.741760
pz : 0.066285 p : 0.257703
px : 0.080790
py : 0.110628
dz2 : 0.005595 d : 0.064796
dxz : 0.002443
dyz : 0.020524
dx2y2 : 0.017620
dxy : 0.018614
f0 : 0.000213 f : 0.001657
f+1 : 0.000041
f-1 : 0.000224
f+2 : 0.000239
f-2 : 0.000143
f+3 : 0.000423
f-3 : 0.000374
13 C s : 2.487744 s : 2.487744
pz : 0.965558 p : 2.728234
px : 0.837562
py : 0.925114
dz2 : 0.082072 d : 0.499684
dxz : 0.157971
dyz : 0.030206
dx2y2 : 0.123799
dxy : 0.105636
f0 : 0.006264 f : 0.069286
f+1 : 0.010668
f-1 : 0.007865
f+2 : 0.005341
f-2 : 0.012168
f+3 : 0.012935
f-3 : 0.014045
g0 : 0.000130 g : 0.002535
g+1 : 0.000312
g-1 : 0.000190
g+2 : 0.000269
g-2 : 0.000289
g+3 : 0.000020
g-3 : 0.000361
g+4 : 0.000464
g-4 : 0.000501
14 H s : 0.786858 s : 0.786858
pz : 0.064492 p : 0.216246
px : 0.112972
py : 0.038781
dz2 : 0.005569 d : 0.059745
dxz : 0.019590
dyz : 0.000456
dx2y2 : 0.017091
dxy : 0.017039
f0 : 0.000207 f : 0.001666
f+1 : 0.000212
f-1 : 0.000030
f+2 : 0.000353
f-2 : 0.000032
f+3 : 0.000401
f-3 : 0.000432
15 H s : 0.753558 s : 0.753558
pz : 0.101968 p : 0.227321
px : 0.076094
py : 0.049258
dz2 : 0.020961 d : 0.062327
dxz : 0.016299
dyz : 0.012788
dx2y2 : 0.007094
dxy : 0.005186
f0 : 0.000473 f : 0.001621
f+1 : 0.000304
f-1 : 0.000225
f+2 : 0.000290
f-2 : 0.000233
f+3 : 0.000067
f-3 : 0.000029
16 H s : 0.746526 s : 0.746526
pz : 0.065902 p : 0.242178
px : 0.118383
py : 0.057892
dz2 : 0.005437 d : 0.063430
dxz : 0.020405
dyz : 0.002765
dx2y2 : 0.017780
dxy : 0.017043
f0 : 0.000214 f : 0.001649
f+1 : 0.000188
f-1 : 0.000071
f+2 : 0.000234
f-2 : 0.000152
f+3 : 0.000454
f-3 : 0.000336
17 H s : 0.753648 s : 0.753648
pz : 0.095656 p : 0.227167
px : 0.081194
py : 0.050317
dz2 : 0.020245 d : 0.062299
dxz : 0.014494
dyz : 0.010992
dx2y2 : 0.009433
dxy : 0.007135
f0 : 0.000400 f : 0.001620
f+1 : 0.000290
f-1 : 0.000169
f+2 : 0.000307
f-2 : 0.000279
f+3 : 0.000117
f-3 : 0.000058
18 H s : 0.754525 s : 0.754525
pz : 0.102160 p : 0.228539
px : 0.063572
py : 0.062806
dz2 : 0.021071 d : 0.062629
dxz : 0.015610
dyz : 0.013812
dx2y2 : 0.005716
dxy : 0.006421
f0 : 0.000480 f : 0.001628
f+1 : 0.000365
f-1 : 0.000171
f+2 : 0.000248
f-2 : 0.000271
f+3 : 0.000056
f-3 : 0.000037
19 H s : 0.754398 s : 0.754398
pz : 0.095154 p : 0.228823
px : 0.069644
py : 0.064026
dz2 : 0.020165 d : 0.062684
dxz : 0.014420
dyz : 0.010995
dx2y2 : 0.008072
dxy : 0.009032
f0 : 0.000393 f : 0.001630
f+1 : 0.000359
f-1 : 0.000099
f+2 : 0.000294
f-2 : 0.000300
f+3 : 0.000109
f-3 : 0.000076
20 H s : 0.676695 s : 0.676695
pz : 0.103890 p : 0.323910
px : 0.077292
py : 0.142727
dz2 : 0.009442 d : 0.114333
dxz : 0.007322
dyz : 0.035603
dx2y2 : 0.031232
dxy : 0.030734
f0 : 0.000729 f : 0.005077
f+1 : 0.000184
f-1 : 0.000523
f+2 : 0.000537
f-2 : 0.000710
f+3 : 0.001052
f-3 : 0.001342
*****************************
* 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 7.2864 7.0000 -0.2864 3.2324 3.2324 -0.0000
1 C 5.3816 6.0000 0.6184 3.8632 3.8632 0.0000
2 N 7.3032 7.0000 -0.3032 3.2740 3.2740 -0.0000
3 C 5.5250 6.0000 0.4750 3.9416 3.9416 -0.0000
4 C 6.0168 6.0000 -0.0168 3.4986 3.4986 0.0000
5 C 5.7080 6.0000 0.2920 3.8231 3.8231 -0.0000
6 N 7.2556 7.0000 -0.2556 3.2557 3.2557 0.0000
7 C 5.8139 6.0000 0.1861 3.9838 3.9838 0.0000
8 N 7.4166 7.0000 -0.4166 2.9799 2.9799 -0.0000
9 C 6.2244 6.0000 -0.2244 3.9455 3.9455 0.0000
10 O 8.4639 8.0000 -0.4639 2.0895 2.0895 0.0000
11 O 8.5048 8.0000 -0.5048 2.0687 2.0687 -0.0000
12 H 0.8816 1.0000 0.1184 1.0229 1.0229 0.0000
13 C 6.2577 6.0000 -0.2577 3.9561 3.9561 0.0000
14 H 0.8784 1.0000 0.1216 1.0182 1.0182 0.0000
15 H 0.8576 1.0000 0.1424 0.9910 0.9910 0.0000
16 H 0.9020 1.0000 0.0980 1.0230 1.0230 -0.0000
17 H 0.8576 1.0000 0.1424 0.9906 0.9906 0.0000
18 H 0.8571 1.0000 0.1429 0.9884 0.9884 -0.0000
19 H 0.8566 1.0000 0.1434 0.9881 0.9881 0.0000
20 H 0.7510 1.0000 0.2490 0.9931 0.9931 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0152 B( 0-N , 3-C ) : 1.0322 B( 0-N , 13-C ) : 1.0400
B( 1-C , 2-N ) : 1.0404 B( 1-C , 10-O ) : 1.8635 B( 2-N , 5-C ) : 1.0548
B( 2-N , 9-C ) : 1.0465 B( 3-C , 4-C ) : 1.0863 B( 3-C , 11-O ) : 1.8418
B( 4-C , 5-C ) : 1.3537 B( 4-C , 6-N ) : 1.0183 B( 5-C , 8-N ) : 1.3511
B( 6-N , 7-C ) : 1.2706 B( 6-N , 20-H ) : 0.9270 B( 7-C , 8-N ) : 1.5084
B( 7-C , 14-H ) : 0.9903 B( 9-C , 15-H ) : 0.9518 B( 9-C , 16-H ) : 0.9767
B( 9-C , 17-H ) : 0.9517 B( 12-H , 13-C ) : 0.9783 B( 13-C , 18-H ) : 0.9492
B( 13-C , 19-H ) : 0.9491
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 19 min 4 sec
Total time .... 1144.366 sec
Sum of individual times .... 1100.420 sec ( 96.2%)
SCF preparation .... 0.347 sec ( 0.0%)
Fock matrix formation .... 1080.402 sec ( 94.4%)
Startup .... 0.343 sec ( 0.0% of F)
Split-RI-J .... 741.555 sec ( 68.6% of F)
XC integration .... 379.635 sec ( 35.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 27.378 sec ( 7.2% of XC)
Density eval. .... 153.560 sec ( 40.4% of XC)
XC-Functional eval. .... 2.615 sec ( 0.7% of XC)
XC-Potential eval. .... 194.724 sec ( 51.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.183 sec ( 0.1%)
Total Energy calculation .... 0.222 sec ( 0.0%)
Population analysis .... 0.526 sec ( 0.0%)
Orbital Transformation .... 1.863 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 8.809 sec ( 0.8%)
SOSCF solution .... 7.068 sec ( 0.6%)
Finished LeanSCF after 1144.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 496.0 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 21
Number of basis functions ... 1200
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 ( 21 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.4234, -0.2956, -0.0460)
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 ( 0.9 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (476.5 sec)
DFT XC-terms ... done (535.7 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 47 NV=1153
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.6 sec)
Recalculating density on grid ... done ( 11.4 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done (102.7 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (1129.3 sec)
Property integrals calculated in 1129.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 639.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -641.456954901903
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 21
Number of basis functions ... 1200
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 ... 0.423387 -0.295569 -0.046007
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 63 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 ... 1200
Dimension of the CPSCF-problem ... 54191
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 = 1.6809e-01 ( 23.2 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.3467e-03 ( 20.2 sec 0/ 3 done)
ITERATION 2: ||err||_max = 3.2643e-05 ( 20.7 sec 3/ 3 done)
CP-SCF equations solved in 64.1 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 336.1 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 21
Number of basis functions ... 1200
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 ... 0.423387 -0.295569 -0.046007
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 ( 21 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 : -641.4569549019029182 Eh
Basis : AO
X Y Z
Electronic contribution: -4.321038767 2.592191389 0.322976868
Nuclear contribution : 2.965785338 -2.679143973 -0.237934473
-----------------------------------------
Total Dipole Moment : -1.355253429 -0.086952584 0.085042395
-----------------------------------------
Magnitude (a.u.) : 1.360700121
Magnitude (Debye) : 3.458624845
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.039132 0.029323 0.016871
Rotational constants in MHz : 1173.134327 879.083532 505.767867
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.356383 0.108307 -0.000070
x,y,z [Debye]: 3.447651 0.275295 -0.000178
Dipole moment calculation done in 0.2 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 46.2 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
330.260 0.667 -2.997
0.498 336.922 1.155
-2.902 1.228 284.352
Paramagnetic contribution to the shielding tensor (ppm):
-295.106 -37.604 8.411
-48.402 -294.890 -0.103
8.104 -0.830 -151.097
Total shielding tensor (ppm):
35.154 -36.937 5.415
-47.903 42.032 1.052
5.202 0.398 133.255
Diagonalized sT*s matrix:
sDSO 334.393 333.006 284.135 iso= 317.178
sPSO -338.073 -252.461 -150.561 iso= -247.031
--------------- --------------- ---------------
Total -3.679 80.545 133.575 iso= 70.147
Orientation:
X 0.6858139 -0.7250364 0.0630997
Y 0.7272403 0.6860565 -0.0211666
Z -0.0279434 0.0604050 0.9977827
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.879 -0.155 -2.564
-2.909 259.866 0.949
-2.698 0.661 226.081
Paramagnetic contribution to the shielding tensor (ppm):
-223.312 -43.885 2.943
-34.491 -294.400 -0.640
3.204 0.133 -162.131
Total shielding tensor (ppm):
43.568 -44.040 0.380
-37.399 -34.534 0.310
0.506 0.795 63.950
Diagonalized sT*s matrix:
sDSO 261.435 265.489 225.902 iso= 250.942
sPSO -302.307 -215.598 -161.938 iso= -226.614
--------------- --------------- ---------------
Total -40.872 49.892 63.964 iso= 24.328
Orientation:
X 0.6595104 0.7495223 0.0571168
Y 0.7511747 -0.6599761 -0.0129688
Z -0.0279753 -0.0514577 0.9982833
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
336.838 0.710 -2.838
-3.487 331.644 1.105
-2.969 0.648 292.229
Paramagnetic contribution to the shielding tensor (ppm):
-220.515 38.161 6.320
34.177 -278.402 -5.249
6.360 -5.288 -134.483
Total shielding tensor (ppm):
116.323 38.871 3.482
30.690 53.242 -4.145
3.391 -4.640 157.746
Diagonalized sT*s matrix:
sDSO 333.767 334.918 292.025 iso= 320.237
sPSO -296.125 -203.310 -133.965 iso= -211.133
--------------- --------------- ---------------
Total 37.643 131.609 158.060 iso= 109.104
Orientation:
X -0.4272410 0.9017608 0.0655169
Y 0.9029570 0.4292635 -0.0200371
Z 0.0461927 -0.0505983 0.9976503
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.924 0.163 -2.036
0.269 266.478 0.891
-2.073 0.895 225.078
Paramagnetic contribution to the shielding tensor (ppm):
-319.530 4.136 11.244
10.210 -214.953 -2.199
11.475 -1.788 -145.475
Total shielding tensor (ppm):
-62.606 4.299 9.208
10.479 51.525 -1.308
9.402 -0.893 79.603
Diagonalized sT*s matrix:
sDSO 266.143 257.410 224.926 iso= 249.493
sPSO -220.875 -314.379 -144.704 iso= -226.653
--------------- --------------- ---------------
Total 45.267 -56.968 80.222 iso= 22.840
Orientation:
X -0.1762658 -0.9821517 0.0656382
Y 0.9837910 -0.1780069 -0.0216504
Z 0.0329480 0.0607581 0.9976086
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.035 2.592 -1.521
4.485 260.601 0.140
-1.497 0.243 244.084
Paramagnetic contribution to the shielding tensor (ppm):
-241.506 3.426 8.316
-2.147 -214.490 -2.070
8.251 -2.350 -114.622
Total shielding tensor (ppm):
26.529 6.018 6.795
2.338 46.111 -1.930
6.754 -2.107 129.462
Diagonalized sT*s matrix:
sDSO 266.671 262.070 243.979 iso= 257.573
sPSO -241.457 -215.124 -114.037 iso= -190.206
--------------- --------------- ---------------
Total 25.214 46.946 129.942 iso= 67.367
Orientation:
X -0.9819675 0.1776594 0.0646297
Y 0.1766784 0.9840523 -0.0206371
Z 0.0672654 0.0088463 0.9976959
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.872 -1.326 -2.085
-4.451 257.009 0.659
-2.063 0.570 235.090
Paramagnetic contribution to the shielding tensor (ppm):
-295.476 25.461 11.090
-1.344 -248.921 -2.218
10.460 -3.965 -133.238
Total shielding tensor (ppm):
-28.604 24.135 9.005
-5.795 8.088 -1.559
8.396 -3.395 101.852
Diagonalized sT*s matrix:
sDSO 258.377 265.647 234.947 iso= 252.990
sPSO -256.953 -288.201 -132.480 iso= -225.878
--------------- --------------- ---------------
Total 1.423 -22.554 102.467 iso= 27.112
Orientation:
X 0.6517514 -0.7556641 0.0647452
Y 0.7579302 0.6520489 -0.0193402
Z -0.0276023 0.0616773 0.9977144
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
333.838 0.619 -0.540
3.516 331.733 -0.084
-0.412 -0.041 325.680
Paramagnetic contribution to the shielding tensor (ppm):
-279.392 58.748 9.044
59.641 -288.643 -6.558
9.064 -6.552 -159.230
Total shielding tensor (ppm):
54.446 59.367 8.503
63.157 43.090 -6.642
8.652 -6.592 166.450
Diagonalized sT*s matrix:
sDSO 330.614 334.985 325.653 iso= 330.417
sPSO -343.956 -224.801 -158.508 iso= -242.422
--------------- --------------- ---------------
Total -13.342 110.184 167.145 iso= 87.996
Orientation:
X -0.6586039 0.7497138 0.0645763
Y 0.7501582 0.6608915 -0.0220258
Z 0.0591909 -0.0339361 0.9976697
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.758 -0.101 -0.724
0.799 269.529 0.361
-0.783 0.423 248.929
Paramagnetic contribution to the shielding tensor (ppm):
-270.648 -36.319 7.716
-12.210 -239.144 -1.218
8.370 0.331 -141.522
Total shielding tensor (ppm):
-10.889 -36.421 6.992
-11.411 30.384 -0.857
7.586 0.754 107.407
Diagonalized sT*s matrix:
sDSO 259.800 269.548 248.868 iso= 259.405
sPSO -269.442 -240.890 -140.982 iso= -217.105
--------------- --------------- ---------------
Total -9.642 28.658 107.886 iso= 42.301
Orientation:
X -0.9971940 0.0357327 0.0657819
Y 0.0344298 0.9991899 -0.0208344
Z 0.0664731 0.0185111 0.9976165
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
347.571 -4.097 -0.764
-17.871 325.233 0.815
-1.022 0.056 337.018
Paramagnetic contribution to the shielding tensor (ppm):
-533.524 9.925 27.339
42.780 -380.273 -8.102
28.144 -6.049 -118.526
Total shielding tensor (ppm):
-185.954 5.827 26.576
24.909 -55.039 -7.287
27.122 -5.992 218.492
Diagonalized sT*s matrix:
sDSO 323.665 349.204 336.954 iso= 336.608
sPSO -377.179 -538.569 -116.575 iso= -344.108
--------------- --------------- ---------------
Total -53.514 -189.365 220.379 iso= -7.500
Orientation:
X 0.0785584 -0.9946144 0.0676073
Y 0.9967955 0.0773427 -0.0204190
Z 0.0150801 0.0689948 0.9975030
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
243.467 5.713 -0.686
-4.382 262.959 1.094
-0.973 0.296 229.290
Paramagnetic contribution to the shielding tensor (ppm):
-118.160 -8.727 1.799
1.168 -88.759 -0.231
2.083 0.569 -85.760
Total shielding tensor (ppm):
125.307 -3.014 1.113
-3.214 174.200 0.863
1.109 0.865 143.530
Diagonalized sT*s matrix:
sDSO 243.676 229.226 262.814 iso= 245.238
sPSO -118.640 -85.643 -88.396 iso= -97.560
--------------- --------------- ---------------
Total 125.036 143.583 174.418 iso= 147.679
Orientation:
X 0.9959363 0.0643424 -0.0630158
Y 0.0645211 -0.0215901 0.9976828
Z -0.0628328 0.9976943 0.0256538
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
420.034 -12.624 -2.794
-12.411 400.265 1.248
-2.648 1.221 381.373
Paramagnetic contribution to the shielding tensor (ppm):
-641.122 67.433 37.315
84.072 -526.015 -14.669
37.234 -13.575 -80.597
Total shielding tensor (ppm):
-221.088 54.809 34.521
71.660 -125.751 -13.422
34.586 -12.354 300.776
Diagonalized sT*s matrix:
sDSO 394.206 426.291 381.175 iso= 400.557
sPSO -488.567 -681.222 -77.945 iso= -415.911
--------------- --------------- ---------------
Total -94.361 -254.931 303.230 iso= -15.354
Orientation:
X 0.4224118 -0.9043657 0.0607528
Y 0.9063711 0.4220181 -0.0198036
Z -0.0077291 0.0634299 0.9979564
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
399.002 -2.757 -0.744
0.846 425.175 0.662
-0.752 0.935 387.854
Paramagnetic contribution to the shielding tensor (ppm):
-536.836 68.394 32.546
35.943 -747.876 -17.640
31.894 -19.309 -53.872
Total shielding tensor (ppm):
-137.834 65.638 31.802
36.789 -322.701 -16.978
31.142 -18.374 333.982
Diagonalized sT*s matrix:
sDSO 399.947 389.542 422.542 iso= 404.010
sPSO -526.211 -84.900 -727.473 iso= -446.195
--------------- --------------- ---------------
Total -126.265 304.642 -304.931 iso= -42.184
Orientation:
X 0.9723982 0.1112397 -0.2051036
Y 0.2261342 -0.2327143 0.9458897
Z -0.0574899 0.9661624 0.2514461
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.780 -1.223 -0.369
4.548 38.097 0.069
-0.220 0.438 23.771
Paramagnetic contribution to the shielding tensor (ppm):
-0.833 1.669 -0.076
-5.360 -7.729 0.222
-0.245 -0.203 -3.001
Total shielding tensor (ppm):
27.947 0.446 -0.445
-0.812 30.367 0.291
-0.466 0.235 20.770
Diagonalized sT*s matrix:
sDSO 23.745 29.182 37.721 iso= 30.216
sPSO -3.011 -1.222 -7.331 iso= -3.855
--------------- --------------- ---------------
Total 20.735 27.960 30.390 iso= 26.362
Orientation:
X 0.0624532 -0.9938817 0.0910981
Y -0.0258546 -0.0928567 -0.9953437
Z 0.9977130 0.0598071 -0.0314956
--------------
Nucleus 13C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
255.901 3.331 -1.556
14.896 251.712 -0.467
-1.137 0.219 232.073
Paramagnetic contribution to the shielding tensor (ppm):
-97.951 18.085 1.895
7.062 -113.215 -1.225
1.486 -1.922 -77.019
Total shielding tensor (ppm):
157.950 21.416 0.339
21.958 138.498 -1.692
0.350 -1.704 155.054
Diagonalized sT*s matrix:
sDSO 244.671 231.988 263.026 iso= 246.562
sPSO -120.300 -76.873 -91.011 iso= -96.062
--------------- --------------- ---------------
Total 124.371 155.115 172.016 iso= 150.500
Orientation:
X -0.5414040 0.0599704 -0.8386210
Y 0.8391208 -0.0237615 -0.5434259
Z 0.0525164 0.9979173 0.0374578
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.219 2.381 -1.709
1.803 26.217 0.108
-1.777 0.058 15.652
Paramagnetic contribution to the shielding tensor (ppm):
-16.825 -0.699 1.312
-1.773 -1.036 0.002
1.354 -0.055 4.161
Total shielding tensor (ppm):
26.394 1.682 -0.397
0.030 25.181 0.110
-0.423 0.003 19.814
Diagonalized sT*s matrix:
sDSO 15.538 28.248 41.302 iso= 28.363
sPSO 4.248 -3.498 -14.449 iso= -4.567
--------------- --------------- ---------------
Total 19.786 24.750 26.852 iso= 23.796
Orientation:
X 0.0646609 -0.4660689 -0.8823825
Y -0.0206742 0.8834174 -0.4681305
Z 0.9976931 0.0485123 0.0474870
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
23.712 -5.215 -5.288
-4.814 29.641 6.946
-6.483 8.304 28.688
Paramagnetic contribution to the shielding tensor (ppm):
1.880 4.526 3.266
2.993 -0.026 -3.218
3.287 -3.939 0.047
Total shielding tensor (ppm):
25.593 -0.689 -2.022
-1.822 29.615 3.729
-3.197 4.365 28.735
Diagonalized sT*s matrix:
sDSO 20.088 21.838 40.116 iso= 27.347
sPSO 3.769 4.149 -6.016 iso= 0.634
--------------- --------------- ---------------
Total 23.857 25.987 34.099 iso= 27.981
Orientation:
X -0.7282310 0.6073546 -0.3174901
Y 0.2673526 0.6783245 0.6843964
Z -0.6310326 -0.4135169 0.6563548
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.286 7.876 -0.561
2.712 35.133 0.207
-0.687 -0.151 21.297
Paramagnetic contribution to the shielding tensor (ppm):
-3.587 -6.675 0.032
-0.178 -5.266 -0.158
0.193 0.293 -0.544
Total shielding tensor (ppm):
29.699 1.200 -0.530
2.534 29.867 0.049
-0.494 0.142 20.754
Diagonalized sT*s matrix:
sDSO 21.257 28.932 39.527 iso= 29.906
sPSO -0.537 -0.992 -7.868 iso= -3.132
--------------- --------------- ---------------
Total 20.720 27.941 31.659 iso= 26.773
Orientation:
X 0.0617088 -0.7104301 -0.7010572
Y -0.0229295 0.7012013 -0.7125945
Z 0.9978308 0.0600482 0.0269805
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.179 -6.431 5.397
-5.882 30.281 -6.108
6.648 -7.561 26.647
Paramagnetic contribution to the shielding tensor (ppm):
1.069 5.105 -3.139
3.483 -0.331 2.689
-3.267 3.357 1.126
Total shielding tensor (ppm):
26.248 -1.326 2.258
-2.399 29.950 -3.419
3.381 -4.204 27.773
Diagonalized sT*s matrix:
sDSO 20.135 21.852 40.119 iso= 27.369
sPSO 3.739 4.113 -5.987 iso= 0.621
--------------- --------------- ---------------
Total 23.874 25.965 34.132 iso= 27.990
Orientation:
X -0.6481572 0.6529432 0.3918640
Y 0.2380062 0.6625095 -0.7102353
Z 0.7233570 0.3670780 0.5848148
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.063 2.005 -8.741
1.567 21.123 -0.166
-10.577 0.218 29.144
Paramagnetic contribution to the shielding tensor (ppm):
-2.815 -0.981 4.652
0.425 5.093 -0.390
4.925 -0.383 0.708
Total shielding tensor (ppm):
29.249 1.024 -4.089
1.992 26.217 -0.556
-5.652 -0.164 29.852
Diagonalized sT*s matrix:
sDSO 20.171 21.956 40.203 iso= 27.443
sPSO 4.096 4.465 -5.574 iso= 0.996
--------------- --------------- ---------------
Total 24.267 26.422 34.628 iso= 28.439
Orientation:
X 0.6830153 -0.2184654 -0.6969669
Y -0.4330927 -0.8895111 -0.1456045
Z 0.5881503 -0.4013014 0.7021655
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.501 1.483 8.056
1.053 21.255 -0.424
9.906 -0.803 26.689
Paramagnetic contribution to the shielding tensor (ppm):
-4.019 -0.678 -4.017
0.722 4.963 0.568
-4.247 0.661 1.878
Total shielding tensor (ppm):
30.482 0.805 4.039
1.775 26.218 0.144
5.659 -0.142 28.568
Diagonalized sT*s matrix:
sDSO 20.214 22.078 40.153 iso= 27.482
sPSO 4.017 4.375 -5.569 iso= 0.941
--------------- --------------- ---------------
Total 24.231 26.452 34.584 iso= 28.423
Orientation:
X 0.5995420 -0.1672133 0.7826807
Y -0.3994544 -0.9099367 0.1115859
Z -0.6935312 0.3795457 0.6123394
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.403 -7.989 -0.561
-6.757 40.939 0.752
-0.541 0.839 23.892
Paramagnetic contribution to the shielding tensor (ppm):
-7.173 6.780 0.107
5.640 -13.980 -0.465
0.095 -0.555 -7.257
Total shielding tensor (ppm):
23.231 -1.210 -0.454
-1.117 26.959 0.287
-0.446 0.284 16.635
Diagonalized sT*s matrix:
sDSO 23.842 27.294 44.098 iso= 31.745
sPSO -7.242 -4.376 -16.791 iso= -9.470
--------------- --------------- ---------------
Total 16.600 22.917 27.307 iso= 22.275
Orientation:
X 0.0642081 -0.9586836 0.2771338
Y -0.0204048 -0.2789100 -0.9601004
Z 0.9977279 0.0559914 -0.0374700
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 70.147 95.142
1 C 24.328 59.454
2 N 109.104 73.434
3 C 22.840 86.073
4 C 67.367 93.862
5 C 27.112 113.032
6 N 87.996 118.724
7 C 42.301 98.378
8 N -7.500 341.818
9 C 147.679 40.109
10 O -15.354 477.876
11 O -42.184 -394.120
12 H 26.362 6.043
13 C 150.500 32.273
14 H 23.796 4.584
15 H 27.981 9.178
16 H 26.773 7.329
17 H 27.990 9.213
18 H 28.439 9.284
19 H 28.423 9.243
20 H 22.275 7.549
NMR shielding tensor and spin rotation calculation done in 46.2 sec
Maximum memory used throughout the entire PROP-calculation: 289.5 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 ... 2419.480 sec (= 40.325 min)
Startup calculation ... 16.431 sec (= 0.274 min) 0.7 %
SCF iterations ... 1157.340 sec (= 19.289 min) 47.8 %
Property integrals ... 1130.174 sec (= 18.836 min) 46.7 %
SCF Response ... 68.729 sec (= 1.145 min) 2.8 %
Property calculations ... 46.807 sec (= 0.780 min) 1.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 40 minutes 19 seconds 991 msec
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