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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 11:44:25 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 29499
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine
***********************************
***************************************
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 1.538990 0.667376 -0.119400
C 1.711847 -0.731498 -0.243810
N 0.542209 -1.489587 -0.190685
C 0.310643 1.377121 0.049491
C -0.808729 0.470830 0.100473
C -0.692575 -0.913073 -0.024079
N -2.169485 0.702061 0.241681
C -2.762371 -0.528753 0.198159
N -1.898613 -1.535162 0.035083
H -3.892971 1.887964 0.292015
O 2.815294 -1.239313 -0.389898
O 0.264285 2.605599 0.132768
C -2.803488 1.993055 0.448835
C 2.769896 1.449709 -0.182485
H -3.850994 -0.642611 0.289064
H 3.284288 1.282443 -1.148930
H 3.462121 1.142963 0.625625
H 2.488362 2.511199 -0.072104
H -2.387319 2.732216 -0.259876
H -2.613699 2.364268 1.475943
H 0.646834 -2.501191 -0.284080
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908270 1.261158 -0.225633
1 C 6.0000 0 12.011 3.234922 -1.382331 -0.460734
2 N 7.0000 0 14.007 1.024627 -2.814911 -0.360342
3 C 6.0000 0 12.011 0.587030 2.602382 0.093524
4 C 6.0000 0 12.011 -1.528276 0.889740 0.189866
5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503
6 N 7.0000 0 14.007 -4.099733 1.326703 0.456711
7 C 6.0000 0 12.011 -5.220125 -0.999198 0.374466
8 N 7.0000 0 14.007 -3.587859 -2.901036 0.066297
9 H 1.0000 0 1.008 -7.356649 3.567735 0.551828
10 O 8.0000 0 15.999 5.320135 -2.341962 -0.736800
11 O 8.0000 0 15.999 0.499426 4.923869 0.250895
12 C 6.0000 0 12.011 -5.297825 3.766328 0.848175
13 C 6.0000 0 12.011 5.234345 2.739553 -0.344847
14 H 1.0000 0 1.008 -7.277324 -1.214359 0.546252
15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163
16 H 1.0000 0 1.008 6.542461 2.159887 1.182260
17 H 1.0000 0 1.008 4.702323 4.745478 -0.136257
18 H 1.0000 0 1.008 -4.511379 5.163140 -0.491094
19 H 1.0000 0 1.008 -4.939175 4.467819 2.789128
20 H 1.0000 0 1.008 1.222339 -4.726566 -0.536833
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414993236176 0.00000000 0.00000000
N 2 1 0 1.394838430998 115.56393974 0.00000000
C 1 2 3 1.428670181433 127.34073012 359.84620129
C 4 1 2 1.441164881403 111.07425989 0.73612440
C 3 2 1 1.372886549606 122.04519960 359.78951776
N 5 4 1 1.387466888312 131.34235335 180.49734116
C 7 5 4 1.366861761875 105.78908557 178.87867424
N 8 7 5 1.336237531138 113.68463011 359.73844959
H 7 5 4 2.092678529818 154.77144788 11.67453903
O 2 1 3 1.223443116691 122.07439727 179.91107446
O 4 1 2 1.232169760779 122.38705858 180.88571696
C 10 7 5 1.105716888706 41.04310060 335.07209708
C 1 2 3 1.459847327959 115.02370774 180.25726224
H 8 7 5 1.098329367411 121.37486421 179.90823521
H 14 1 2 1.107516583372 110.38886937 59.57424058
H 14 1 2 1.107388970164 110.30922307 300.62165648
H 14 1 2 1.103723868736 107.21743520 180.05125803
H 13 10 7 1.105362792029 110.09605596 120.45921443
H 13 10 7 1.108498894701 109.38656386 238.74128722
H 3 2 1 1.021279427711 116.67690944 179.66525032
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673949697724 0.00000000 0.00000000
N 2 1 0 2.635862635655 115.56393974 0.00000000
C 1 2 3 2.699795378607 127.34073012 359.84620129
C 4 1 2 2.723406939677 111.07425989 0.73612440
C 3 2 1 2.594379591699 122.04519960 359.78951776
N 5 4 1 2.621932438793 131.34235335 180.49734116
C 7 5 4 2.582994392873 105.78908557 178.87867424
N 8 7 5 2.525122983717 113.68463011 359.73844959
H 7 5 4 3.954589307693 154.77144788 11.67453903
O 2 1 3 2.311972430977 122.07439727 179.91107446
O 4 1 2 2.328463398371 122.38705858 180.88571696
C 10 7 5 2.089502101306 41.04310060 335.07209708
C 1 2 3 2.758711647180 115.02370774 180.25726224
H 8 7 5 2.075541709250 121.37486421 179.90823521
H 14 1 2 2.092903031350 110.38886937 59.57424058
H 14 1 2 2.092661877335 110.30922307 300.62165648
H 14 1 2 2.085735839383 107.21743520 180.05125803
H 13 10 7 2.088832955562 110.09605596 120.45921443
H 13 10 7 2.094759330740 109.38656386 238.74128722
H 3 2 1 1.929938424582 116.67690944 179.66525032
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 44882
Total number of primitive shell pairs ... 153302
Primitive shell pairs kept ... 81198
la=0 lb=0: 3922 shell pairs
la=1 lb=0: 10127 shell pairs
la=1 lb=1: 6507 shell pairs
la=2 lb=0: 5155 shell pairs
la=2 lb=1: 6587 shell pairs
la=2 lb=2: 1718 shell pairs
la=3 lb=0: 2501 shell pairs
la=3 lb=1: 3125 shell pairs
la=3 lb=2: 1614 shell pairs
la=3 lb=3: 398 shell pairs
la=4 lb=0: 979 shell pairs
la=4 lb=1: 1234 shell pairs
la=4 lb=2: 641 shell pairs
la=4 lb=3: 304 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 = 65.14
MB left = 4030.86
MB needed = 21.99
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.6 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.9 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396234285921 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.147e-06
Time for diagonalization ... 0.458 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.219 sec
Total time needed ... 0.680 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 ... 108707
Total number of batches ... 1710
Average number of points per batch ... 63
Average number of grid points per atom ... 5177
Grids setup in 1.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 13.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 450.5 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 .... 806.3962342859 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 ( 5.5 sec)
Making the grid ... done ( 0.7 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.5 sec)
promolecular density results
# of electrons = 93.997632469
EX = -80.672462593
EC = -3.191668151
EX+EC = -83.864130744
Transforming the Hamiltonian ... done ( 0.3 sec)
Diagonalizing the Hamiltonian ... done ( 0.7 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 12.4 sec
Maximum memory used throughout the entire GUESS-calculation: 265.4 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 -641.1167929666145255 0.00e+00 4.16e-04 4.97e-02 3.01e-01 0.700 78.0
2 -641.2892961639071245 -1.73e-01 2.80e-04 3.88e-02 8.35e-02 0.700 72.9
***Turning on AO-DIIS***
3 -641.3372832434796464 -4.80e-02 1.81e-04 2.10e-02 3.71e-02 0.700 67.9
4 -641.3736103959962520 -3.63e-02 4.13e-04 5.07e-02 2.08e-02 0.000 68.2
5 -641.4570148710196236 -8.34e-02 5.92e-05 4.71e-03 9.12e-03 0.000 68.5
6 -641.4578279847142994 -8.13e-04 3.05e-05 2.60e-03 3.55e-03 0.000 63.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -641.4578997852482871 -7.18e-05 1.58e-05 1.43e-03 1.87e-03 62.5
*** Restarting incremental Fock matrix formation ***
8 -641.4579159027788364 -1.61e-05 1.33e-05 1.15e-03 1.48e-04 77.7
9 -641.4579154331207747 4.70e-07 3.72e-06 3.12e-04 2.32e-04 58.4
10 -641.4579177416288758 -2.31e-06 4.18e-06 3.20e-04 8.29e-05 56.3
11 -641.4579170143239253 7.27e-07 8.33e-07 8.23e-05 1.79e-04 57.8
12 -641.4579180864019463 -1.07e-06 1.84e-06 1.44e-04 4.34e-05 54.1
13 -641.4579181997781916 -1.13e-07 5.23e-07 3.40e-05 8.29e-05 54.2
14 -641.4579181273032873 7.25e-08 9.19e-07 9.64e-05 1.95e-05 52.0
15 -641.4579178461948459 2.81e-07 4.75e-07 4.64e-05 3.62e-05 52.6
16 -641.4579181522559566 -3.06e-07 3.78e-07 3.96e-05 6.05e-06 50.4
17 -641.4579184082564325 -2.56e-07 2.36e-07 2.41e-05 8.83e-06 49.0
18 -641.4579180214835787 3.87e-07 3.74e-07 4.86e-05 1.11e-06 48.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -641.45791805371562 Eh -17454.95734 eV
Components:
Nuclear Repulsion : 806.39623428592051 Eh 21943.15710 eV
Electronic Energy : -1447.85415233963613 Eh -39398.11445 eV
One Electron Energy: -2471.83906013567093 Eh -67262.16037 eV
Two Electron Energy: 1023.98490779603469 Eh 27864.04592 eV
Virial components:
Potential Energy : -1280.12315837051119 Eh -34833.92206 eV
Kinetic Energy : 638.66524031679546 Eh 17378.96472 eV
Virial Ratio : 2.00437267845599
DFT components:
N(Alpha) : 47.000103919973 electrons
N(Beta) : 47.000103919973 electrons
N(Total) : 94.000207839947 electrons
E(X) : -82.820465473920 Eh
E(C) : -3.201242943772 Eh
E(XC) : -86.021708417692 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.8677e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8633e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.7410e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8729e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1088e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5568e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.865920 -513.3678
1 2.0000 -18.862235 -513.2675
2 2.0000 -14.189946 -386.1280
3 2.0000 -14.166498 -385.4900
4 2.0000 -14.161768 -385.3613
5 2.0000 -14.113873 -384.0580
6 2.0000 -10.129513 -275.6381
7 2.0000 -10.108216 -275.0585
8 2.0000 -10.074706 -274.1467
9 2.0000 -10.074305 -274.1358
10 2.0000 -10.056454 -273.6500
11 2.0000 -10.037825 -273.1431
12 2.0000 -10.024421 -272.7784
13 2.0000 -1.004619 -27.3371
14 2.0000 -0.981483 -26.7075
15 2.0000 -0.971802 -26.4441
16 2.0000 -0.907615 -24.6974
17 2.0000 -0.873838 -23.7783
18 2.0000 -0.846137 -23.0246
19 2.0000 -0.734747 -19.9935
20 2.0000 -0.686135 -18.6707
21 2.0000 -0.670260 -18.2387
22 2.0000 -0.617094 -16.7920
23 2.0000 -0.596643 -16.2355
24 2.0000 -0.578909 -15.7529
25 2.0000 -0.536318 -14.5939
26 2.0000 -0.508452 -13.8357
27 2.0000 -0.484395 -13.1811
28 2.0000 -0.462452 -12.5840
29 2.0000 -0.439091 -11.9483
30 2.0000 -0.437147 -11.8954
31 2.0000 -0.423032 -11.5113
32 2.0000 -0.414276 -11.2730
33 2.0000 -0.396473 -10.7886
34 2.0000 -0.390867 -10.6360
35 2.0000 -0.390184 -10.6174
36 2.0000 -0.384381 -10.4595
37 2.0000 -0.372597 -10.1389
38 2.0000 -0.356654 -9.7050
39 2.0000 -0.354955 -9.6588
40 2.0000 -0.304502 -8.2859
41 2.0000 -0.274255 -7.4629
42 2.0000 -0.261848 -7.1253
43 2.0000 -0.255748 -6.9593
44 2.0000 -0.244413 -6.6508
45 2.0000 -0.229826 -6.2539
46 2.0000 -0.207164 -5.6372
47 0.0000 -0.071843 -1.9549
48 0.0000 -0.022846 -0.6217
49 0.0000 -0.015602 -0.4246
50 0.0000 -0.014787 -0.4024
51 0.0000 -0.001786 -0.0486
52 0.0000 0.007747 0.2108
53 0.0000 0.018607 0.5063
54 0.0000 0.026588 0.7235
55 0.0000 0.031600 0.8599
56 0.0000 0.045419 1.2359
57 0.0000 0.047219 1.2849
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.268794
1 C : 0.577610
2 N : -0.364235
3 C : 0.504755
4 C : -0.014320
5 C : 0.312466
6 N : -0.160631
7 C : 0.129044
8 N : -0.413418
9 H : 0.100068
10 O : -0.468886
11 O : -0.487792
12 C : -0.215695
13 C : -0.266791
14 H : 0.124661
15 H : 0.141659
16 H : 0.141332
17 H : 0.117178
18 H : 0.139040
19 H : 0.142681
20 H : 0.230067
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.551636 s : 3.551636
pz : 1.512662 p : 3.598182
px : 1.068025
py : 1.017495
dz2 : 0.008709 d : 0.110881
dxz : 0.022364
dyz : 0.015856
dx2y2 : 0.029114
dxy : 0.034838
f0 : 0.001239 f : 0.007514
f+1 : 0.000769
f-1 : 0.000809
f+2 : 0.000649
f-2 : 0.000727
f+3 : 0.001873
f-3 : 0.001448
g0 : 0.000025 g : 0.000581
g+1 : 0.000036
g-1 : 0.000034
g+2 : 0.000042
g-2 : 0.000037
g+3 : 0.000009
g-3 : 0.000087
g+4 : 0.000156
g-4 : 0.000156
1 C s : 3.029836 s : 3.029836
pz : 0.827047 p : 2.184615
px : 0.669960
py : 0.687608
dz2 : 0.012954 d : 0.191293
dxz : 0.058673
dyz : 0.035966
dx2y2 : 0.038690
dxy : 0.045010
f0 : 0.002131 f : 0.015148
f+1 : 0.000789
f-1 : 0.000709
f+2 : 0.002197
f-2 : 0.002465
f+3 : 0.005481
f-3 : 0.001377
g0 : 0.000058 g : 0.001498
g+1 : 0.000173
g-1 : 0.000107
g+2 : 0.000097
g-2 : 0.000096
g+3 : 0.000035
g-3 : 0.000202
g+4 : 0.000398
g-4 : 0.000332
2 N s : 3.483723 s : 3.483723
pz : 1.558882 p : 3.783906
px : 1.052398
py : 1.172627
dz2 : 0.007027 d : 0.089383
dxz : 0.021171
dyz : 0.006518
dx2y2 : 0.039933
dxy : 0.014734
f0 : 0.001138 f : 0.006620
f+1 : 0.001093
f-1 : 0.000935
f+2 : 0.000331
f-2 : 0.000732
f+3 : 0.001225
f-3 : 0.001165
g0 : 0.000023 g : 0.000603
g+1 : 0.000046
g-1 : 0.000018
g+2 : 0.000041
g-2 : 0.000046
g+3 : 0.000010
g-3 : 0.000081
g+4 : 0.000173
g-4 : 0.000165
3 C s : 3.109915 s : 3.109915
pz : 0.809313 p : 2.208882
px : 0.694968
py : 0.704601
dz2 : 0.011395 d : 0.161419
dxz : 0.025943
dyz : 0.051252
dx2y2 : 0.038693
dxy : 0.034136
f0 : 0.001880 f : 0.013683
f+1 : 0.000697
f-1 : 0.000890
f+2 : 0.002096
f-2 : 0.001570
f+3 : 0.004826
f-3 : 0.001723
g0 : 0.000046 g : 0.001345
g+1 : 0.000060
g-1 : 0.000174
g+2 : 0.000078
g-2 : 0.000087
g+3 : 0.000019
g-3 : 0.000194
g+4 : 0.000300
g-4 : 0.000386
4 C s : 3.325719 s : 3.325719
pz : 1.108134 p : 2.610818
px : 0.660415
py : 0.842268
dz2 : 0.005931 d : 0.063381
dxz : 0.039564
dyz : 0.020241
dx2y2 : -0.009739
dxy : 0.007384
f0 : 0.002259 f : 0.013583
f+1 : 0.001174
f-1 : 0.000989
f+2 : 0.002044
f-2 : 0.000798
f+3 : 0.002957
f-3 : 0.003362
g0 : 0.000036 g : 0.000820
g+1 : 0.000083
g-1 : 0.000050
g+2 : 0.000062
g-2 : 0.000039
g+3 : 0.000062
g-3 : 0.000091
g+4 : 0.000193
g-4 : 0.000204
5 C s : 3.119164 s : 3.119164
pz : 0.934054 p : 2.450063
px : 0.706732
py : 0.809276
dz2 : 0.004262 d : 0.102974
dxz : 0.043974
dyz : 0.028717
dx2y2 : -0.009692
dxy : 0.035712
f0 : 0.002344 f : 0.014310
f+1 : 0.000866
f-1 : 0.000943
f+2 : 0.002048
f-2 : 0.001497
f+3 : 0.005113
f-3 : 0.001500
g0 : 0.000041 g : 0.001023
g+1 : 0.000124
g-1 : 0.000072
g+2 : 0.000072
g-2 : 0.000051
g+3 : 0.000019
g-3 : 0.000152
g+4 : 0.000274
g-4 : 0.000217
6 N s : 3.484770 s : 3.484770
pz : 1.427311 p : 3.554778
px : 1.069703
py : 1.057764
dz2 : 0.006811 d : 0.110787
dxz : 0.028487
dyz : 0.022335
dx2y2 : 0.030781
dxy : 0.022372
f0 : 0.001316 f : 0.009602
f+1 : 0.000994
f-1 : 0.001080
f+2 : 0.001119
f-2 : 0.000726
f+3 : 0.001841
f-3 : 0.002527
g0 : 0.000035 g : 0.000694
g+1 : 0.000050
g-1 : 0.000054
g+2 : 0.000053
g-2 : 0.000043
g+3 : 0.000093
g-3 : 0.000015
g+4 : 0.000168
g-4 : 0.000183
7 C s : 3.121906 s : 3.121906
pz : 0.938577 p : 2.607097
px : 0.947518
py : 0.721002
dz2 : 0.005424 d : 0.130011
dxz : 0.013445
dyz : 0.039590
dx2y2 : 0.056631
dxy : 0.014921
f0 : 0.001793 f : 0.011066
f+1 : 0.001186
f-1 : 0.000286
f+2 : 0.000620
f-2 : 0.002271
f+3 : 0.001473
f-3 : 0.003437
g0 : 0.000032 g : 0.000877
g+1 : 0.000050
g-1 : 0.000107
g+2 : 0.000055
g-2 : 0.000065
g+3 : 0.000104
g-3 : 0.000031
g+4 : 0.000215
g-4 : 0.000217
8 N s : 3.624378 s : 3.624378
pz : 1.217568 p : 3.708559
px : 1.038036
py : 1.452955
dz2 : 0.008413 d : 0.071990
dxz : 0.015239
dyz : 0.013764
dx2y2 : 0.013067
dxy : 0.021508
f0 : 0.001014 f : 0.007919
f+1 : 0.000981
f-1 : 0.000691
f+2 : 0.000308
f-2 : 0.001247
f+3 : 0.001767
f-3 : 0.001911
g0 : 0.000039 g : 0.000572
g+1 : 0.000041
g-1 : 0.000054
g+2 : 0.000020
g-2 : 0.000067
g+3 : 0.000036
g-3 : 0.000054
g+4 : 0.000127
g-4 : 0.000133
9 H s : 0.855834 s : 0.855834
pz : 0.015316 p : 0.038882
px : 0.013546
py : 0.010020
dz2 : 0.000596 d : 0.005124
dxz : 0.001648
dyz : 0.000146
dx2y2 : 0.001175
dxy : 0.001561
f0 : 0.000004 f : 0.000091
f+1 : 0.000027
f-1 : 0.000001
f+2 : 0.000005
f-2 : 0.000001
f+3 : 0.000048
f-3 : 0.000005
10 O s : 3.776342 s : 3.776342
pz : 1.476825 p : 4.643830
px : 1.448577
py : 1.718428
dz2 : 0.005319 d : 0.043930
dxz : 0.012433
dyz : 0.003043
dx2y2 : 0.010810
dxy : 0.012325
f0 : 0.000426 f : 0.004409
f+1 : 0.000665
f-1 : 0.000181
f+2 : 0.000389
f-2 : 0.000498
f+3 : 0.000896
f-3 : 0.001354
g0 : 0.000028 g : 0.000377
g+1 : 0.000053
g-1 : 0.000012
g+2 : 0.000029
g-2 : 0.000037
g+3 : 0.000009
g-3 : 0.000050
g+4 : 0.000062
g-4 : 0.000097
11 O s : 3.780923 s : 3.780923
pz : 1.466998 p : 4.657986
px : 1.795385
py : 1.395604
dz2 : 0.005739 d : 0.044292
dxz : 0.000482
dyz : 0.014358
dx2y2 : 0.015290
dxy : 0.008422
f0 : 0.000414 f : 0.004232
f+1 : 0.000059
f-1 : 0.000766
f+2 : 0.000741
f-2 : 0.000038
f+3 : 0.000895
f-3 : 0.001319
g0 : 0.000026 g : 0.000358
g+1 : 0.000001
g-1 : 0.000061
g+2 : 0.000055
g-2 : 0.000009
g+3 : 0.000003
g-3 : 0.000048
g+4 : 0.000095
g-4 : 0.000062
12 C s : 3.242605 s : 3.242605
pz : 1.064127 p : 2.874820
px : 0.976274
py : 0.834419
dz2 : 0.018476 d : 0.092048
dxz : 0.008084
dyz : 0.028867
dx2y2 : 0.022075
dxy : 0.014546
f0 : 0.000778 f : 0.005754
f+1 : 0.000568
f-1 : 0.000656
f+2 : 0.000645
f-2 : 0.001226
f+3 : 0.000662
f-3 : 0.001219
g0 : 0.000056 g : 0.000467
g+1 : 0.000034
g-1 : 0.000080
g+2 : 0.000041
g-2 : 0.000045
g+3 : 0.000055
g-3 : 0.000008
g+4 : 0.000084
g-4 : 0.000066
13 C s : 3.252556 s : 3.252556
pz : 1.072438 p : 2.907313
px : 0.867087
py : 0.967788
dz2 : 0.015530 d : 0.100101
dxz : 0.035907
dyz : 0.010731
dx2y2 : 0.019739
dxy : 0.018194
f0 : 0.000809 f : 0.006330
f+1 : 0.000590
f-1 : 0.000673
f+2 : 0.000561
f-2 : 0.001531
f+3 : 0.001457
f-3 : 0.000708
g0 : 0.000043 g : 0.000491
g+1 : 0.000089
g-1 : 0.000029
g+2 : 0.000044
g-2 : 0.000064
g+3 : 0.000006
g-3 : 0.000051
g+4 : 0.000081
g-4 : 0.000083
14 H s : 0.829569 s : 0.829569
pz : 0.016350 p : 0.041313
px : 0.018039
py : 0.006924
dz2 : 0.000586 d : 0.004379
dxz : 0.001154
dyz : 0.000063
dx2y2 : 0.001331
dxy : 0.001244
f0 : 0.000000 f : 0.000078
f+1 : 0.000031
f-1 : 0.000001
f+2 : -0.000002
f-2 : 0.000000
f+3 : 0.000048
f-3 : -0.000001
15 H s : 0.816093 s : 0.816093
pz : 0.012887 p : 0.037198
px : 0.009830
py : 0.014481
dz2 : 0.001569 d : 0.004962
dxz : 0.001258
dyz : 0.001101
dx2y2 : 0.000535
dxy : 0.000499
f0 : 0.000011 f : 0.000089
f+1 : 0.000056
f-1 : 0.000005
f+2 : 0.000010
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000001
16 H s : 0.816586 s : 0.816586
pz : 0.013445 p : 0.037037
px : 0.009801
py : 0.013791
dz2 : 0.001555 d : 0.004955
dxz : 0.001016
dyz : 0.000702
dx2y2 : 0.000887
dxy : 0.000795
f0 : 0.000004 f : 0.000089
f+1 : 0.000035
f-1 : 0.000006
f+2 : 0.000018
f-2 : 0.000020
f+3 : 0.000002
f-3 : 0.000006
17 H s : 0.829871 s : 0.829871
pz : 0.015241 p : 0.047152
px : 0.016172
py : 0.015739
dz2 : 0.000550 d : 0.005704
dxz : 0.000327
dyz : 0.001572
dx2y2 : 0.001832
dxy : 0.001424
f0 : 0.000002 f : 0.000094
f+1 : 0.000003
f-1 : 0.000029
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000027
f-3 : 0.000028
18 H s : 0.817353 s : 0.817353
pz : 0.012471 p : 0.038490
px : 0.014759
py : 0.011260
dz2 : 0.001379 d : 0.005025
dxz : 0.000610
dyz : 0.000991
dx2y2 : 0.001220
dxy : 0.000826
f0 : 0.000011 f : 0.000092
f+1 : 0.000004
f-1 : 0.000016
f+2 : 0.000013
f-2 : 0.000034
f+3 : 0.000012
f-3 : 0.000002
19 H s : 0.816547 s : 0.816547
pz : 0.013334 p : 0.035900
px : 0.013634
py : 0.008932
dz2 : 0.001462 d : 0.004783
dxz : 0.001335
dyz : 0.001363
dx2y2 : 0.000355
dxy : 0.000268
f0 : 0.000030 f : 0.000089
f+1 : 0.000010
f-1 : 0.000041
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000000
20 H s : 0.700486 s : 0.700486
pz : 0.026569 p : 0.062993
px : 0.011782
py : 0.024643
dz2 : 0.000521 d : 0.006292
dxz : 0.000127
dyz : 0.002614
dx2y2 : 0.001248
dxy : 0.001781
f0 : 0.000013 f : 0.000162
f+1 : 0.000001
f-1 : 0.000056
f+2 : 0.000016
f-2 : 0.000001
f+3 : 0.000007
f-3 : 0.000069
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.227015
1 C : -0.573235
2 N : 0.442919
3 C : -0.497849
4 C : -0.123426
5 C : -0.289232
6 N : 0.217551
7 C : -0.085788
8 N : 0.230342
9 H : -0.047783
10 O : 0.246318
11 O : 0.238202
12 C : 0.235729
13 C : 0.211676
14 H : -0.061618
15 H : -0.047413
16 H : -0.047603
17 H : -0.067363
18 H : -0.043196
19 H : -0.041394
20 H : -0.123849
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.723410 s : 2.723410
pz : 1.234587 p : 3.457052
px : 1.110500
py : 1.111965
dz2 : 0.050573 d : 0.544121
dxz : 0.083748
dyz : 0.071604
dx2y2 : 0.177401
dxy : 0.160795
f0 : 0.004149 f : 0.045712
f+1 : 0.003171
f-1 : 0.003543
f+2 : 0.005130
f-2 : 0.005773
f+3 : 0.017110
f-3 : 0.006836
g0 : 0.000123 g : 0.002690
g+1 : 0.000290
g-1 : 0.000286
g+2 : 0.000296
g-2 : 0.000300
g+3 : 0.000085
g-3 : 0.000273
g+4 : 0.000512
g-4 : 0.000526
1 C s : 2.530592 s : 2.530592
pz : 0.741745 p : 2.604434
px : 0.971223
py : 0.891467
dz2 : 0.101266 d : 1.230856
dxz : 0.220702
dyz : 0.158017
dx2y2 : 0.384862
dxy : 0.366010
f0 : 0.009839 f : 0.192668
f+1 : 0.014893
f-1 : 0.010371
f+2 : 0.024625
f-2 : 0.027374
f+3 : 0.067956
f-3 : 0.037612
g0 : 0.000823 g : 0.014685
g+1 : 0.002398
g-1 : 0.001290
g+2 : 0.001649
g-2 : 0.001636
g+3 : 0.000330
g-3 : 0.001046
g+4 : 0.003111
g-4 : 0.002402
2 N s : 2.669062 s : 2.669062
pz : 1.214602 p : 3.416873
px : 1.105335
py : 1.096936
dz2 : 0.040229 d : 0.429275
dxz : 0.087091
dyz : 0.023517
dx2y2 : 0.153347
dxy : 0.125091
f0 : 0.003466 f : 0.039236
f+1 : 0.003718
f-1 : 0.003206
f+2 : 0.002655
f-2 : 0.006230
f+3 : 0.012523
f-3 : 0.007439
g0 : 0.000136 g : 0.002635
g+1 : 0.000386
g-1 : 0.000163
g+2 : 0.000389
g-2 : 0.000306
g+3 : 0.000066
g-3 : 0.000302
g+4 : 0.000580
g-4 : 0.000307
3 C s : 2.544444 s : 2.544444
pz : 0.728362 p : 2.633404
px : 0.896667
py : 1.008375
dz2 : 0.090839 d : 1.142466
dxz : 0.117779
dyz : 0.227789
dx2y2 : 0.293795
dxy : 0.412264
f0 : 0.008914 f : 0.164541
f+1 : 0.007238
f-1 : 0.015221
f+2 : 0.025741
f-2 : 0.015525
f+3 : 0.059540
f-3 : 0.032361
g0 : 0.000626 g : 0.012994
g+1 : 0.000648
g-1 : 0.002466
g+2 : 0.001367
g-2 : 0.001426
g+3 : 0.000160
g-3 : 0.001014
g+4 : 0.002173
g-4 : 0.003114
4 C s : 2.520784 s : 2.520784
pz : 0.886542 p : 2.754702
px : 0.890839
py : 0.977322
dz2 : 0.074482 d : 0.738349
dxz : 0.128933
dyz : 0.088561
dx2y2 : 0.235179
dxy : 0.211195
f0 : 0.007123 f : 0.103576
f+1 : 0.009329
f-1 : 0.005905
f+2 : 0.020413
f-2 : 0.006408
f+3 : 0.030194
f-3 : 0.024202
g0 : 0.000317 g : 0.006014
g+1 : 0.000848
g-1 : 0.000429
g+2 : 0.000771
g-2 : 0.000472
g+3 : 0.000465
g-3 : 0.000273
g+4 : 0.001083
g-4 : 0.001356
5 C s : 2.517287 s : 2.517287
pz : 0.788486 p : 2.667510
px : 0.915479
py : 0.963545
dz2 : 0.084676 d : 0.961592
dxz : 0.180034
dyz : 0.131876
dx2y2 : 0.274268
dxy : 0.290737
f0 : 0.007821 f : 0.134670
f+1 : 0.011646
f-1 : 0.006857
f+2 : 0.020350
f-2 : 0.016970
f+3 : 0.047660
f-3 : 0.023366
g0 : 0.000428 g : 0.008174
g+1 : 0.001331
g-1 : 0.000711
g+2 : 0.000915
g-2 : 0.000869
g+3 : 0.000201
g-3 : 0.000560
g+4 : 0.001759
g-4 : 0.001401
6 N s : 2.694288 s : 2.694288
pz : 1.169557 p : 3.400683
px : 1.112648
py : 1.118478
dz2 : 0.050499 d : 0.626851
dxz : 0.109526
dyz : 0.098226
dx2y2 : 0.185179
dxy : 0.183421
f0 : 0.003673 f : 0.057321
f+1 : 0.003479
f-1 : 0.004206
f+2 : 0.009855
f-2 : 0.006580
f+3 : 0.008107
f-3 : 0.021420
g0 : 0.000148 g : 0.003306
g+1 : 0.000444
g-1 : 0.000374
g+2 : 0.000386
g-2 : 0.000327
g+3 : 0.000201
g-3 : 0.000164
g+4 : 0.000792
g-4 : 0.000469
7 C s : 2.543584 s : 2.543584
pz : 0.778890 p : 2.649610
px : 0.968172
py : 0.902548
dz2 : 0.068530 d : 0.768487
dxz : 0.047810
dyz : 0.158935
dx2y2 : 0.297042
dxy : 0.196169
f0 : 0.006122 f : 0.116814
f+1 : 0.007829
f-1 : 0.008905
f+2 : 0.005992
f-2 : 0.023877
f+3 : 0.029753
f-3 : 0.034334
g0 : 0.000391 g : 0.007294
g+1 : 0.000421
g-1 : 0.001308
g+2 : 0.000821
g-2 : 0.000981
g+3 : 0.000421
g-3 : 0.000184
g+4 : 0.001289
g-4 : 0.001479
8 N s : 2.878690 s : 2.878690
pz : 1.048622 p : 3.481691
px : 1.094687
py : 1.338382
dz2 : 0.034971 d : 0.359732
dxz : 0.080017
dyz : 0.026877
dx2y2 : 0.101026
dxy : 0.116841
f0 : 0.002759 f : 0.046900
f+1 : 0.003331
f-1 : 0.002691
f+2 : 0.002127
f-2 : 0.009806
f+3 : 0.014110
f-3 : 0.012076
g0 : 0.000136 g : 0.002645
g+1 : 0.000397
g-1 : 0.000139
g+2 : 0.000162
g-2 : 0.000308
g+3 : 0.000192
g-3 : 0.000169
g+4 : 0.000574
g-4 : 0.000567
9 H s : 0.756553 s : 0.756553
pz : 0.066627 p : 0.226982
px : 0.110757
py : 0.049598
dz2 : 0.006331 d : 0.062613
dxz : 0.021789
dyz : 0.000806
dx2y2 : 0.014582
dxy : 0.019105
f0 : 0.000186 f : 0.001635
f+1 : 0.000276
f-1 : 0.000031
f+2 : 0.000328
f-2 : 0.000044
f+3 : 0.000322
f-3 : 0.000449
10 O s : 3.235036 s : 3.235036
pz : 1.340965 p : 4.349060
px : 1.476550
py : 1.531545
dz2 : 0.016693 d : 0.148669
dxz : 0.032880
dyz : 0.007130
dx2y2 : 0.046409
dxy : 0.045558
f0 : 0.001715 f : 0.019039
f+1 : 0.002413
f-1 : 0.000763
f+2 : 0.001575
f-2 : 0.002030
f+3 : 0.005687
f-3 : 0.004855
g0 : 0.000109 g : 0.001879
g+1 : 0.000219
g-1 : 0.000051
g+2 : 0.000131
g-2 : 0.000156
g+3 : 0.000063
g-3 : 0.000224
g+4 : 0.000508
g-4 : 0.000418
11 O s : 3.236873 s : 3.236873
pz : 1.329700 p : 4.351141
px : 1.552409
py : 1.469032
dz2 : 0.017069 d : 0.153466
dxz : 0.000968
dyz : 0.035663
dx2y2 : 0.050121
dxy : 0.049646
f0 : 0.001636 f : 0.018538
f+1 : 0.000428
f-1 : 0.002642
f+2 : 0.002839
f-2 : 0.000187
f+3 : 0.006235
f-3 : 0.004571
g0 : 0.000093 g : 0.001780
g+1 : 0.000004
g-1 : 0.000245
g+2 : 0.000200
g-2 : 0.000074
g+3 : 0.000028
g-3 : 0.000201
g+4 : 0.000388
g-4 : 0.000548
12 C s : 2.489994 s : 2.489994
pz : 0.966635 p : 2.724369
px : 0.931972
py : 0.825762
dz2 : 0.092731 d : 0.479513
dxz : 0.029724
dyz : 0.139357
dx2y2 : 0.128770
dxy : 0.088932
f0 : 0.008229 f : 0.067892
f+1 : 0.006603
f-1 : 0.009147
f+2 : 0.006751
f-2 : 0.012055
f+3 : 0.014628
f-3 : 0.010478
g0 : 0.000161 g : 0.002504
g+1 : 0.000135
g-1 : 0.000360
g+2 : 0.000211
g-2 : 0.000277
g+3 : 0.000401
g-3 : 0.000072
g+4 : 0.000511
g-4 : 0.000375
13 C s : 2.487881 s : 2.487881
pz : 0.965879 p : 2.729056
px : 0.838680
py : 0.924498
dz2 : 0.083152 d : 0.499530
dxz : 0.154443
dyz : 0.032277
dx2y2 : 0.122400
dxy : 0.107258
f0 : 0.006829 f : 0.069322
f+1 : 0.010276
f-1 : 0.007415
f+2 : 0.005455
f-2 : 0.012426
f+3 : 0.012884
f-3 : 0.014036
g0 : 0.000128 g : 0.002535
g+1 : 0.000324
g-1 : 0.000193
g+2 : 0.000254
g-2 : 0.000280
g+3 : 0.000026
g-3 : 0.000370
g+4 : 0.000457
g-4 : 0.000504
14 H s : 0.782978 s : 0.782978
pz : 0.065248 p : 0.216794
px : 0.113238
py : 0.038307
dz2 : 0.005638 d : 0.060174
dxz : 0.019673
dyz : 0.000536
dx2y2 : 0.017083
dxy : 0.017245
f0 : 0.000205 f : 0.001672
f+1 : 0.000218
f-1 : 0.000029
f+2 : 0.000351
f-2 : 0.000038
f+3 : 0.000398
f-3 : 0.000434
15 H s : 0.754713 s : 0.754713
pz : 0.104513 p : 0.228444
px : 0.062212
py : 0.061720
dz2 : 0.021015 d : 0.062628
dxz : 0.016214
dyz : 0.014952
dx2y2 : 0.004852
dxy : 0.005595
f0 : 0.000492 f : 0.001628
f+1 : 0.000382
f-1 : 0.000208
f+2 : 0.000222
f-2 : 0.000255
f+3 : 0.000039
f-3 : 0.000029
16 H s : 0.754701 s : 0.754701
pz : 0.092379 p : 0.228615
px : 0.071543
py : 0.064693
dz2 : 0.019700 d : 0.062659
dxz : 0.014062
dyz : 0.010023
dx2y2 : 0.008933
dxy : 0.009941
f0 : 0.000354 f : 0.001629
f+1 : 0.000360
f-1 : 0.000092
f+2 : 0.000301
f-2 : 0.000296
f+3 : 0.000134
f-3 : 0.000092
17 H s : 0.741951 s : 0.741951
pz : 0.067111 p : 0.258852
px : 0.081762
py : 0.109980
dz2 : 0.005969 d : 0.064901
dxz : 0.002552
dyz : 0.020277
dx2y2 : 0.017587
dxy : 0.018517
f0 : 0.000203 f : 0.001658
f+1 : 0.000043
f-1 : 0.000241
f+2 : 0.000238
f-2 : 0.000144
f+3 : 0.000418
f-3 : 0.000370
18 H s : 0.746554 s : 0.746554
pz : 0.086597 p : 0.232086
px : 0.072148
py : 0.073341
dz2 : 0.017915 d : 0.062920
dxz : 0.008572
dyz : 0.013439
dx2y2 : 0.011983
dxy : 0.011012
f0 : 0.000256 f : 0.001637
f+1 : 0.000105
f-1 : 0.000360
f+2 : 0.000293
f-2 : 0.000282
f+3 : 0.000125
f-3 : 0.000216
19 H s : 0.752740 s : 0.752740
pz : 0.109637 p : 0.224995
px : 0.059819
py : 0.055539
dz2 : 0.021104 d : 0.062048
dxz : 0.017445
dyz : 0.017191
dx2y2 : 0.003314
dxy : 0.002995
f0 : 0.000527 f : 0.001611
f+1 : 0.000313
f-1 : 0.000416
f+2 : 0.000175
f-2 : 0.000155
f+3 : 0.000006
f-3 : 0.000020
20 H s : 0.672025 s : 0.672025
pz : 0.106720 p : 0.327753
px : 0.060172
py : 0.160861
dz2 : 0.010130 d : 0.118868
dxz : 0.000862
dyz : 0.044628
dx2y2 : 0.030266
dxy : 0.032981
f0 : 0.000746 f : 0.005203
f+1 : 0.000086
f-1 : 0.000675
f+2 : 0.001256
f-2 : 0.000085
f+3 : 0.001287
f-3 : 0.001068
*****************************
* 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 7.2688 7.0000 -0.2688 3.2302 3.2302 -0.0000
1 C 5.4224 6.0000 0.5776 4.0342 4.0342 -0.0000
2 N 7.3642 7.0000 -0.3642 3.1601 3.1601 -0.0000
3 C 5.4952 6.0000 0.5048 3.9169 3.9169 -0.0000
4 C 6.0143 6.0000 -0.0143 3.4354 3.4354 0.0000
5 C 5.6875 6.0000 0.3125 3.8438 3.8438 0.0000
6 N 7.1606 7.0000 -0.1606 3.3577 3.3577 -0.0000
7 C 5.8710 6.0000 0.1290 4.0277 4.0277 -0.0000
8 N 7.4134 7.0000 -0.4134 2.9503 2.9503 -0.0000
9 H 0.8999 1.0000 0.1001 1.0059 1.0059 -0.0000
10 O 8.4689 8.0000 -0.4689 2.0739 2.0739 -0.0000
11 O 8.4878 8.0000 -0.4878 2.0913 2.0913 -0.0000
12 C 6.2157 6.0000 -0.2157 3.9261 3.9261 -0.0000
13 C 6.2668 6.0000 -0.2668 3.9505 3.9505 -0.0000
14 H 0.8753 1.0000 0.1247 1.0275 1.0275 0.0000
15 H 0.8583 1.0000 0.1417 0.9899 0.9899 0.0000
16 H 0.8587 1.0000 0.1413 0.9893 0.9893 0.0000
17 H 0.8828 1.0000 0.1172 1.0211 1.0211 -0.0000
18 H 0.8610 1.0000 0.1390 0.9931 0.9931 -0.0000
19 H 0.8573 1.0000 0.1427 0.9832 0.9832 -0.0000
20 H 0.7699 1.0000 0.2301 1.0296 1.0296 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0329 B( 0-N , 3-C ) : 1.0267 B( 0-N , 13-C ) : 1.0280
B( 1-C , 2-N ) : 1.0940 B( 1-C , 10-O ) : 1.8865 B( 2-N , 5-C ) : 1.0565
B( 2-N , 20-H ) : 0.9551 B( 3-C , 4-C ) : 1.0679 B( 3-C , 11-O ) : 1.8533
B( 4-C , 5-C ) : 1.3546 B( 4-C , 6-N ) : 0.9849 B( 5-C , 8-N ) : 1.3337
B( 6-N , 7-C ) : 1.3033 B( 6-N , 12-C ) : 1.0006 B( 7-C , 8-N ) : 1.5105
B( 7-C , 14-H ) : 0.9946 B( 9-H , 12-C ) : 0.9783 B( 12-C , 18-H ) : 0.9524
B( 12-C , 19-H ) : 0.9546 B( 13-C , 15-H ) : 0.9524 B( 13-C , 16-H ) : 0.9520
B( 13-C , 17-H ) : 0.9775
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 18 min 59 sec
Total time .... 1139.961 sec
Sum of individual times .... 1094.782 sec ( 96.0%)
SCF preparation .... 0.413 sec ( 0.0%)
Fock matrix formation .... 1071.998 sec ( 94.0%)
Startup .... 0.141 sec ( 0.0% of F)
Split-RI-J .... 735.413 sec ( 68.6% of F)
XC integration .... 378.181 sec ( 35.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 26.880 sec ( 7.1% of XC)
Density eval. .... 154.565 sec ( 40.9% of XC)
XC-Functional eval. .... 2.603 sec ( 0.7% of XC)
XC-Potential eval. .... 192.603 sec ( 50.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.130 sec ( 0.1%)
Total Energy calculation .... 0.349 sec ( 0.0%)
Population analysis .... 0.589 sec ( 0.1%)
Orbital Transformation .... 2.104 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 10.856 sec ( 1.0%)
SOSCF solution .... 7.342 sec ( 0.6%)
Finished LeanSCF after 1140.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 494.8 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 ... ( -0.0920, 0.4716, 0.0053)
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 (466.4 sec)
DFT XC-terms ... done (515.6 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 ( 12.1 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done (111.3 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (1108.5 sec)
Property integrals calculated in 1108.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 638.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -641.457918053716
------------------------- --------------------
------------------------------------------------------------------------------
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 ... -0.091975 0.471613 0.005321
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 = 1.7107e-01 ( 21.8 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.3418e-03 ( 21.0 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.8347e-05 ( 28.1 sec 3/ 3 done)
CP-SCF equations solved in 71.1 sec
Response densities calculated in 1.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 333.7 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 ... -0.091975 0.471613 0.005321
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 : -641.4579180537156162 Eh
Basis : AO
X Y Z
Electronic contribution: 0.777722048 -5.967162995 -0.634439397
Nuclear contribution : -2.283941111 6.359720417 0.835660765
-----------------------------------------
Total Dipole Moment : -1.506219064 0.392557421 0.201221368
-----------------------------------------
Magnitude (a.u.) : 1.569486297
Magnitude (Debye) : 3.989317130
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.047920 0.024213 0.016186
Rotational constants in MHz : 1436.613221 725.902111 485.257205
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.551931 0.233215 0.020164
x,y,z [Debye]: 3.944696 0.592786 0.051253
Dipole moment calculation done in 0.5 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 47.1 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) :
329.347 -0.515 -4.360
0.978 336.830 3.956
-4.775 4.059 285.534
Paramagnetic contribution to the shielding tensor (ppm):
-293.757 -37.374 11.129
-48.423 -293.623 -5.996
8.967 -8.298 -153.685
Total shielding tensor (ppm):
35.589 -37.889 6.769
-47.445 43.206 -2.040
4.193 -4.239 131.849
Diagonalized sT*s matrix:
sDSO 333.438 333.500 284.772 iso= 317.237
sPSO -336.558 -252.320 -152.188 iso= -247.022
--------------- --------------- ---------------
Total -3.119 81.180 132.584 iso= 70.215
Orientation:
X 0.6956772 -0.7135340 0.0830811
Y 0.7183526 0.6907337 -0.0828041
Z 0.0016966 0.1172864 0.9930967
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.788 1.270 -4.137
-4.101 257.347 3.443
-4.919 2.875 221.352
Paramagnetic contribution to the shielding tensor (ppm):
-221.424 -50.648 2.612
-38.625 -289.843 -7.171
3.600 -6.269 -153.145
Total shielding tensor (ppm):
44.365 -49.378 -1.525
-42.726 -32.497 -3.728
-1.319 -3.394 68.207
Diagonalized sT*s matrix:
sDSO 259.398 264.422 220.667 iso= 248.162
sPSO -305.733 -206.343 -152.336 iso= -221.471
--------------- --------------- ---------------
Total -46.335 58.079 68.331 iso= 26.692
Orientation:
X -0.6406156 0.7639733 -0.0771787
Y -0.7677323 -0.6354184 0.0826472
Z -0.0140995 -0.1121976 -0.9935859
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
341.919 -2.240 -2.982
-3.668 328.058 1.750
-3.477 1.907 313.230
Paramagnetic contribution to the shielding tensor (ppm):
-211.051 35.052 6.635
32.160 -260.995 -10.689
6.001 -11.553 -173.214
Total shielding tensor (ppm):
130.868 32.812 3.653
28.492 67.063 -8.939
2.524 -9.646 140.017
Diagonalized sT*s matrix:
sDSO 332.600 313.700 336.907 iso= 327.736
sPSO -278.971 -172.739 -193.550 iso= -215.087
--------------- --------------- ---------------
Total 53.630 140.961 143.357 iso= 112.649
Orientation:
X 0.3807802 0.2764239 0.8823810
Y -0.9177452 -0.0035512 0.3971537
Z -0.1129163 0.9610292 -0.2523345
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.246 2.437 -2.862
0.648 266.430 3.107
-3.598 2.176 224.172
Paramagnetic contribution to the shielding tensor (ppm):
-318.940 1.729 17.325
10.747 -217.765 -6.046
18.580 -4.523 -147.351
Total shielding tensor (ppm):
-62.694 4.166 14.463
11.396 48.665 -2.939
14.982 -2.347 76.821
Diagonalized sT*s matrix:
sDSO 266.030 257.148 223.669 iso= 248.949
sPSO -222.198 -316.658 -145.200 iso= -228.019
--------------- --------------- ---------------
Total 43.832 -59.510 78.469 iso= 20.931
Orientation:
X -0.1389697 0.9849164 0.1030881
Y 0.9873475 0.1458309 -0.0622757
Z 0.0763698 -0.0931293 0.9927208
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.839 2.285 -2.081
4.174 263.876 1.962
-3.555 1.087 242.458
Paramagnetic contribution to the shielding tensor (ppm):
-239.550 -5.282 11.800
-6.057 -222.158 -8.644
11.074 -6.853 -113.595
Total shielding tensor (ppm):
28.289 -2.997 9.719
-1.883 41.717 -6.682
7.519 -5.765 128.863
Diagonalized sT*s matrix:
sDSO 268.824 263.317 242.031 iso= 258.057
sPSO -241.521 -221.806 -111.976 iso= -191.768
--------------- --------------- ---------------
Total 27.303 41.511 130.055 iso= 66.290
Orientation:
X 0.9894816 -0.1213681 0.0787149
Y 0.1269393 0.9894294 -0.0701138
Z -0.0693732 0.0793683 0.9944285
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.859 -0.747 -2.737
-2.505 255.921 1.701
-2.851 1.045 239.693
Paramagnetic contribution to the shielding tensor (ppm):
-296.659 27.405 17.598
1.881 -247.106 -9.594
14.069 -10.669 -136.935
Total shielding tensor (ppm):
-27.799 26.658 14.861
-0.624 8.815 -7.893
11.218 -9.625 102.758
Diagonalized sT*s matrix:
sDSO 260.745 264.387 239.342 iso= 254.825
sPSO -257.165 -288.806 -134.728 iso= -226.900
--------------- --------------- ---------------
Total 3.580 -24.419 104.614 iso= 27.925
Orientation:
X 0.7054933 -0.7042112 0.0797861
Y 0.7086978 0.7018104 -0.0721772
Z -0.0051667 0.1074648 0.9941955
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
328.927 -3.434 -2.531
3.861 335.630 2.745
-4.276 6.128 307.571
Paramagnetic contribution to the shielding tensor (ppm):
-295.643 58.744 21.025
61.339 -307.407 -21.928
19.982 -20.788 -151.053
Total shielding tensor (ppm):
33.284 55.309 18.494
65.201 28.223 -19.183
15.706 -14.660 156.518
Diagonalized sT*s matrix:
sDSO 333.661 331.787 306.680 iso= 324.043
sPSO -365.313 -241.613 -147.177 iso= -251.367
--------------- --------------- ---------------
Total -31.652 90.174 159.503 iso= 72.675
Orientation:
X -0.6253991 0.7763178 0.0787821
Y 0.7731880 0.6301335 -0.0714983
Z 0.1051486 -0.0161984 0.9943246
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.796 -2.962 -1.710
2.086 270.349 1.235
-1.113 1.452 248.444
Paramagnetic contribution to the shielding tensor (ppm):
-277.733 -27.834 9.350
-17.800 -232.185 -5.143
11.744 -6.072 -158.636
Total shielding tensor (ppm):
-16.937 -30.796 7.640
-15.714 38.164 -3.909
10.630 -4.621 89.808
Diagonalized sT*s matrix:
sDSO 260.936 270.308 248.345 iso= 259.863
sPSO -279.383 -232.204 -156.967 iso= -222.852
--------------- --------------- ---------------
Total -18.447 38.104 91.378 iso= 37.012
Orientation:
X 0.9933070 -0.0030206 0.1154649
Y 0.0187301 0.9906394 -0.1352135
Z -0.1139756 0.1364712 0.9840656
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
351.526 -3.843 -1.370
-8.641 325.150 -0.475
-1.688 -0.443 338.986
Paramagnetic contribution to the shielding tensor (ppm):
-528.063 11.642 37.909
33.952 -372.682 -24.282
40.147 -24.129 -132.042
Total shielding tensor (ppm):
-176.537 7.799 36.539
25.311 -47.533 -24.757
38.460 -24.571 206.944
Diagonalized sT*s matrix:
sDSO 324.099 352.673 338.890 iso= 338.554
sPSO -371.203 -535.262 -126.322 iso= -344.262
--------------- --------------- ---------------
Total -47.104 -182.589 212.568 iso= -5.708
Orientation:
X 0.1101050 0.9887877 0.1008751
Y 0.9905253 -0.1007812 -0.0932890
Z 0.0820767 -0.1101910 0.9905157
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.841 -5.858 0.660
-2.153 23.299 0.500
1.828 0.181 16.353
Paramagnetic contribution to the shielding tensor (ppm):
-7.821 4.783 -0.213
-0.766 4.570 -0.003
-1.097 0.299 6.729
Total shielding tensor (ppm):
32.019 -1.075 0.447
-2.918 27.869 0.498
0.731 0.480 23.082
Diagonalized sT*s matrix:
sDSO 16.262 22.775 40.456 iso= 26.498
sPSO 6.697 4.401 -7.620 iso= 1.159
--------------- --------------- ---------------
Total 22.958 27.176 32.836 iso= 27.657
Orientation:
X -0.0890223 0.3455524 -0.9341673
Y -0.1371302 0.9247077 0.3551212
Z 0.9865447 0.1597162 -0.0349339
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
420.265 -11.529 -5.598
-12.498 401.060 3.464
-5.412 3.326 374.522
Paramagnetic contribution to the shielding tensor (ppm):
-605.582 52.032 53.950
32.881 -506.459 -35.545
50.008 -37.590 -101.119
Total shielding tensor (ppm):
-185.317 40.503 48.352
20.384 -105.399 -32.081
44.596 -34.264 273.403
Diagonalized sT*s matrix:
sDSO 395.469 426.655 373.723 iso= 398.616
sPSO -491.402 -628.363 -93.394 iso= -404.386
--------------- --------------- ---------------
Total -95.933 -201.709 280.329 iso= -5.771
Orientation:
X 0.3731400 -0.9241942 0.0814351
Y 0.9269017 0.3675423 -0.0759331
Z 0.0402461 0.1038160 0.9937819
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
399.848 -0.607 -0.224
1.087 424.971 2.433
-1.103 1.413 392.244
Paramagnetic contribution to the shielding tensor (ppm):
-536.991 60.285 53.137
31.484 -758.591 -49.207
49.813 -55.768 -62.645
Total shielding tensor (ppm):
-137.143 59.677 52.914
32.571 -333.620 -46.774
48.711 -54.355 329.599
Diagonalized sT*s matrix:
sDSO 401.052 392.886 423.125 iso= 405.688
sPSO -531.184 -74.835 -752.209 iso= -452.742
--------------- --------------- ---------------
Total -130.132 318.051 -329.084 iso= -47.055
Orientation:
X -0.9747157 0.0555332 0.2164378
Y -0.2104043 0.0980028 -0.9726898
Z 0.0752281 0.9936355 0.0838405
--------------
Nucleus 12C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.627 -9.709 -2.312
-7.078 251.794 3.139
-2.989 4.197 232.648
Paramagnetic contribution to the shielding tensor (ppm):
-114.195 -12.862 -0.685
-13.595 -87.762 1.549
1.078 4.029 -102.309
Total shielding tensor (ppm):
134.431 -22.572 -2.997
-20.673 164.032 4.688
-1.911 8.226 130.339
Diagonalized sT*s matrix:
sDSO 242.284 232.047 258.736 iso= 244.356
sPSO -119.363 -102.619 -82.284 iso= -101.422
--------------- --------------- ---------------
Total 122.922 129.428 176.452 iso= 142.934
Orientation:
X 0.8706949 -0.1838467 -0.4561696
Y 0.4737154 0.0641266 0.8783402
Z -0.1322273 -0.9808609 0.1429258
--------------
Nucleus 13C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.634 4.860 -1.843
14.654 252.734 0.171
-1.029 1.021 231.982
Paramagnetic contribution to the shielding tensor (ppm):
-95.346 16.503 3.284
7.174 -114.009 -3.505
2.832 -4.276 -75.589
Total shielding tensor (ppm):
158.288 21.363 1.441
21.828 138.724 -3.335
1.803 -3.256 156.392
Diagonalized sT*s matrix:
sDSO 244.255 231.802 262.292 iso= 246.116
sPSO -119.873 -75.005 -90.067 iso= -94.981
--------------- --------------- ---------------
Total 124.383 156.797 172.225 iso= 151.135
Orientation:
X -0.5368842 0.0847509 -0.8393883
Y 0.8359884 -0.0803909 -0.5428265
Z 0.1134842 0.9931539 0.0276901
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.549 1.382 -2.558
4.665 26.600 -0.573
-2.192 0.260 19.077
Paramagnetic contribution to the shielding tensor (ppm):
-18.078 0.060 2.210
-4.036 -0.284 1.040
1.946 0.237 1.343
Total shielding tensor (ppm):
25.470 1.442 -0.347
0.629 26.316 0.468
-0.247 0.496 20.420
Diagonalized sT*s matrix:
sDSO 18.907 36.056 34.263 iso= 29.742
sPSO 1.445 -11.222 -7.243 iso= -5.673
--------------- --------------- ---------------
Total 20.351 24.835 27.020 iso= 24.069
Orientation:
X 0.0783322 -0.8354738 -0.5439187
Y -0.0924238 0.5371594 -0.8384018
Z 0.9926338 0.1159449 -0.0351408
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.272 3.781 -8.458
1.710 21.910 -0.469
-10.242 -0.203 29.851
Paramagnetic contribution to the shielding tensor (ppm):
-1.230 -2.589 4.452
0.361 4.126 -0.328
4.777 -0.080 0.541
Total shielding tensor (ppm):
29.042 1.192 -4.006
2.071 26.036 -0.797
-5.465 -0.283 30.392
Diagonalized sT*s matrix:
sDSO 19.575 22.881 39.577 iso= 27.344
sPSO 4.820 3.443 -4.826 iso= 1.146
--------------- --------------- ---------------
Total 24.395 26.324 34.750 iso= 28.490
Orientation:
X 0.6813085 -0.3003621 -0.6675337
Y -0.5255738 -0.8354727 -0.1604915
Z 0.5095006 -0.4601825 0.7270772
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.960 2.396 8.071
0.150 22.160 -0.630
9.533 -1.201 26.058
Paramagnetic contribution to the shielding tensor (ppm):
-3.023 -1.870 -4.037
1.156 3.847 0.558
-3.920 0.745 2.403
Total shielding tensor (ppm):
30.937 0.526 4.034
1.306 26.007 -0.072
5.613 -0.457 28.461
Diagonalized sT*s matrix:
sDSO 19.662 22.948 39.567 iso= 27.393
sPSO 4.694 3.388 -4.854 iso= 1.076
--------------- --------------- ---------------
Total 24.356 26.336 34.713 iso= 28.468
Orientation:
X -0.5598070 0.2159206 0.7999965
Y 0.4299617 0.9010022 0.0576885
Z 0.7083425 -0.3762623 0.5972249
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.007 0.129 -0.372
4.050 39.058 0.909
-0.216 1.276 23.305
Paramagnetic contribution to the shielding tensor (ppm):
0.108 0.317 -0.269
-4.937 -9.018 -0.139
-0.520 -0.619 -2.256
Total shielding tensor (ppm):
28.116 0.446 -0.641
-0.887 30.040 0.770
-0.736 0.657 21.050
Diagonalized sT*s matrix:
sDSO 23.188 28.909 38.273 iso= 30.124
sPSO -2.257 -0.769 -8.139 iso= -3.722
--------------- --------------- ---------------
Total 20.931 28.140 30.134 iso= 26.402
Orientation:
X 0.0928673 -0.9844481 0.1491225
Y -0.0753666 -0.1562902 -0.9848316
Z 0.9928220 0.0802198 -0.0887087
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.027 1.236 -1.589
-2.580 35.926 -6.240
0.703 -6.684 28.025
Paramagnetic contribution to the shielding tensor (ppm):
1.694 -2.376 0.724
3.172 -5.574 3.048
-1.866 2.969 -5.069
Total shielding tensor (ppm):
26.720 -1.140 -0.865
0.592 30.351 -3.192
-1.163 -3.715 22.956
Diagonalized sT*s matrix:
sDSO 24.484 25.289 39.204 iso= 29.659
sPSO -3.093 1.634 -7.490 iso= -2.983
--------------- --------------- ---------------
Total 21.390 26.923 31.715 iso= 26.676
Orientation:
X 0.1946992 0.9801049 0.0385574
Y 0.3501757 -0.1061746 0.9306470
Z 0.9162255 -0.1676944 -0.3638810
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
21.986 -1.672 -0.320
-3.327 28.411 7.641
-5.396 9.291 34.627
Paramagnetic contribution to the shielding tensor (ppm):
3.662 0.325 -0.677
2.643 -0.274 -3.406
4.547 -4.035 -6.000
Total shielding tensor (ppm):
25.648 -1.347 -0.997
-0.684 28.136 4.235
-0.849 5.257 28.627
Diagonalized sT*s matrix:
sDSO 22.927 21.278 40.818 iso= 28.341
sPSO 0.698 4.133 -7.443 iso= -0.871
--------------- --------------- ---------------
Total 23.625 25.411 33.375 iso= 27.470
Orientation:
X 0.0574471 0.9838209 -0.1696949
Y 0.7228827 0.0762443 0.6867514
Z -0.6885786 0.1621213 0.7068070
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.519 -2.004 -0.729
-3.087 44.486 2.149
-0.783 2.031 23.873
Paramagnetic contribution to the shielding tensor (ppm):
-5.159 2.444 0.229
2.618 -15.804 -1.306
0.178 -1.217 -5.055
Total shielding tensor (ppm):
24.360 0.439 -0.500
-0.470 28.681 0.843
-0.605 0.814 18.818
Diagonalized sT*s matrix:
sDSO 23.620 29.457 44.800 iso= 32.626
sPSO -4.924 -5.045 -16.049 iso= -8.673
--------------- --------------- ---------------
Total 18.696 24.412 28.751 iso= 23.953
Orientation:
X 0.0961668 -0.9951079 0.0226329
Y -0.0815619 -0.0305399 -0.9962003
Z 0.9920179 0.0939554 -0.0840998
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 70.215 93.554
1 C 26.692 62.460
2 N 112.649 46.062
3 C 20.931 86.308
4 C 66.290 95.648
5 C 27.925 115.033
6 N 72.675 130.242
7 C 37.012 81.549
8 N -5.708 327.414
9 H 27.657 7.769
10 O -5.771 429.150
11 O -47.055 -423.043
12 C 142.934 50.277
13 C 151.135 31.636
14 H 24.069 4.427
15 H 28.490 9.391
16 H 28.468 9.367
17 H 26.402 5.598
18 H 26.676 7.558
19 H 27.470 8.857
20 H 23.953 7.197
NMR shielding tensor and spin rotation calculation done in 47.2 sec
Maximum memory used throughout the entire PROP-calculation: 288.5 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 ... 2401.219 sec (= 40.020 min)
Startup calculation ... 13.749 sec (= 0.229 min) 0.6 %
SCF iterations ... 1152.541 sec (= 19.209 min) 48.0 %
Property integrals ... 1109.201 sec (= 18.487 min) 46.2 %
SCF Response ... 75.850 sec (= 1.264 min) 3.2 %
Property calculations ... 49.879 sec (= 0.831 min) 2.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 40 minutes 1 seconds 641 msec
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