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*****************
* O R C A *
*****************
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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 12:23:12 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 39653
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- 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!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %eprnmr
| 6> Nuclei = all H {ssall}
| 7> end
| 8>
| 9> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.487283 0.623265 -0.140069
C 1.694362 -0.764857 -0.218007
N 0.531549 -1.543188 -0.127461
C 0.296402 1.368245 0.023369
C -0.820849 0.461368 0.125782
C -0.692406 -0.928877 0.045466
N -2.179793 0.690137 0.274395
C -2.767613 -0.542833 0.279124
N -1.900101 -1.548172 0.140598
C 0.651606 -2.993460 -0.188192
O 2.807662 -1.252433 -0.359731
O 0.290805 2.597889 0.058428
C -2.812385 1.986927 0.448294
H -3.900326 1.883705 0.280118
H -3.854527 -0.659011 0.386402
H 1.414434 -3.262032 -0.941470
H -0.335976 -3.410154 -0.454358
H 0.969453 -3.409289 0.790616
H -2.383623 2.709405 -0.270100
H -2.633680 2.378034 1.470166
H 2.346681 1.174218 -0.220169
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692
1 C 6.0000 0 12.011 3.201880 -1.445370 -0.411974
2 N 7.0000 0 14.007 1.004482 -2.916203 -0.240866
3 C 6.0000 0 12.011 0.560119 2.585608 0.044161
4 C 6.0000 0 12.011 -1.551180 0.871859 0.237694
5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918
6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531
7 C 6.0000 0 12.011 -5.230031 -1.025806 0.527468
8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265692
9 C 6.0000 0 12.011 1.231357 -5.656820 -0.355631
10 O 8.0000 0 15.999 5.305712 -2.366755 -0.679793
11 O 8.0000 0 15.999 0.549542 4.909299 0.110413
12 C 6.0000 0 12.011 -5.314637 3.754748 0.847153
13 H 1.0000 0 1.008 -7.370548 3.559687 0.529346
14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730194
15 H 1.0000 0 1.008 2.672893 -6.164347 -1.779120
16 H 1.0000 0 1.008 -0.634903 -6.444257 -0.858612
17 H 1.0000 0 1.008 1.832001 -6.442623 1.494048
18 H 1.0000 0 1.008 -4.504395 5.120033 -0.510415
19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211
20 H 1.0000 0 1.008 4.434584 2.218950 -0.416059
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405645307668 0.00000000 0.00000000
N 2 1 0 1.402188217268 114.98702372 0.00000000
C 1 2 3 1.414179881205 130.59376070 0.43854465
C 4 1 2 1.442624037197 109.22127219 0.51201849
C 3 2 1 1.380343288488 119.76103944 359.06966998
N 5 4 1 1.386055509085 131.54169842 180.99716362
C 7 5 4 1.365931819946 105.86150832 178.46037439
N 8 7 5 1.335092891053 113.56098772 359.75646973
C 3 2 1 1.456499506211 118.79391314 180.47233314
O 2 1 3 1.223622874072 122.27346064 179.71810871
O 4 1 2 1.230156423641 122.25570050 180.76297936
C 7 5 4 1.453298938541 125.93530409 355.96746282
H 13 7 5 1.105691443279 109.07409317 165.60434288
H 8 7 5 1.098356927580 121.44477160 179.89122105
H 10 3 2 1.105199177548 109.10387034 320.51860269
H 10 3 2 1.104443948743 108.18084907 199.44522604
H 10 3 2 1.109957464732 111.09206774 79.72047257
H 13 7 5 1.105396423173 109.67003473 44.94455659
H 13 7 5 1.108657993638 110.78807099 286.04911461
H 1 2 3 1.023977607476 113.78874189 180.74118713
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656284672924 0.00000000 0.00000000
N 2 1 0 2.649751718848 114.98702372 0.00000000
C 1 2 3 2.672412679579 130.59376070 0.43854465
C 4 1 2 2.726164344514 109.22127219 0.51201849
C 3 2 1 2.608470786039 119.76103944 359.06966998
N 5 4 1 2.619265318584 131.54169842 180.99716362
C 7 5 4 2.581237057307 105.86150832 178.46037439
N 8 7 5 2.522959927436 113.56098772 359.75646973
C 3 2 1 2.752385180931 118.79391314 180.47233314
O 2 1 3 2.312312123198 122.27346064 179.71810871
O 4 1 2 2.324658742566 122.25570050 180.76297936
C 7 5 4 2.746336984561 125.93530409 355.96746282
H 13 7 5 2.089454016418 109.07409317 165.60434288
H 8 7 5 2.075593790422 121.44477160 179.89122105
H 10 3 2 2.088523769000 109.10387034 320.51860269
H 10 3 2 2.087096593392 108.18084907 199.44522604
H 10 3 2 2.097515628645 111.09206774 79.72047257
H 13 7 5 2.088896509213 109.67003473 44.94455659
H 13 7 5 2.095059984159 110.78807099 286.04911461
H 1 2 3 1.935037245398 113.78874189 180.74118713
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
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 ... 1449
Number of shells ... 445
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 ... 7449
# of shells in Aux-J ... 1667
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7449
# of shells in Aux-JK ... 1667
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7449
# of shells in Aux-C ... 1667
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445
=> 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 ... 99235
Shell pairs after pre-screening ... 63220
Total number of primitive shell pairs ... 189778
Primitive shell pairs kept ... 93937
la=0 lb=0: 8540 shell pairs
la=1 lb=0: 14340 shell pairs
la=1 lb=1: 6087 shell pairs
la=2 lb=0: 8916 shell pairs
la=2 lb=1: 7588 shell pairs
la=2 lb=2: 2401 shell pairs
la=3 lb=0: 4540 shell pairs
la=3 lb=1: 3918 shell pairs
la=3 lb=2: 2431 shell pairs
la=3 lb=3: 657 shell pairs
la=4 lb=0: 1407 shell pairs
la=4 lb=1: 1174 shell pairs
la=4 lb=2: 750 shell pairs
la=4 lb=3: 401 shell pairs
la=4 lb=4: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 1449 fit in memory
:Max Core in MB = 4096.00
MB in use = 85.26
MB left = 4010.74
MB needed = 32.06
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.4 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 8.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863025712018 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.306e-06
Time for diagonalization ... 1.225 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.417 sec
Total time needed ... 2.343 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 ... 108723
Total number of batches ... 1709
Average number of points per batch ... 63
Average number of grid points per atom ... 5177
Grids setup in 1.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 33.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 718.1 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7449
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 1449
Nuclear Repulsion ENuc .... 805.8630257120 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 6.4 sec)
Making the grid ... done ( 0.6 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.7 sec)
promolecular density results
# of electrons = 93.996683277
EX = -80.672310991
EC = -3.190866413
EX+EC = -83.863177404
Transforming the Hamiltonian ... done ( 0.4 sec)
Diagonalizing the Hamiltonian ... done ( 1.0 sec)
Back transforming the eigenvectors ... done ( 0.2 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 14.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 16.1 sec
Maximum memory used throughout the entire GUESS-calculation: 347.4 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 -640.2898486831581977 0.00e+00 3.22e-04 5.64e-02 3.04e-01 0.700 103.7
2 -640.4685259502650752 -1.79e-01 1.94e-04 2.07e-02 8.67e-02 0.700 88.2
***Turning on AO-DIIS***
3 -640.5148515264770595 -4.63e-02 8.78e-05 9.25e-03 3.32e-02 0.700 85.5
4 -640.5511425474826410 -3.63e-02 1.56e-04 1.96e-02 2.52e-02 0.000 77.3
5 -640.6359800504631039 -8.48e-02 4.84e-05 5.94e-03 9.13e-03 0.000 77.9
6 -640.6370071687392738 -1.03e-03 2.53e-05 2.98e-03 4.15e-03 0.000 74.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -640.6371070808563672 -9.99e-05 1.28e-05 1.66e-03 1.73e-03 72.2
*** Restarting incremental Fock matrix formation ***
8 -640.6371249857468229 -1.79e-05 1.12e-05 1.09e-03 1.34e-04 86.1
9 -640.6371245443267526 4.41e-07 3.52e-06 3.24e-04 3.01e-04 66.6
10 -640.6371270919007657 -2.55e-06 4.33e-06 4.03e-04 2.33e-04 62.8
11 -640.6371257704065556 1.32e-06 1.11e-06 1.21e-04 2.05e-04 64.1
12 -640.6371278402821190 -2.07e-06 1.92e-06 1.98e-04 3.72e-05 62.0
13 -640.6371283046739791 -4.64e-07 7.00e-07 6.62e-05 6.15e-05 62.9
14 -640.6371278826820799 4.22e-07 9.47e-07 8.33e-05 2.49e-05 60.0
15 -640.6371273913571258 4.91e-07 5.49e-07 4.81e-05 2.94e-05 60.4
16 -640.6371281449448816 -7.54e-07 4.88e-07 3.10e-05 7.24e-06 58.6
17 -640.6371281728117992 -2.79e-08 1.78e-07 1.55e-05 1.78e-05 58.0
18 -640.6371274080815965 7.65e-07 8.07e-07 6.90e-05 3.00e-06 55.6
19 -640.6371275002427410 -9.22e-08 2.47e-07 2.32e-05 5.42e-06 58.6
20 -640.6371275135929864 -1.34e-08 4.34e-07 6.15e-05 1.22e-06 54.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 20 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -640.63712751627554 Eh -17432.62250 eV
Components:
Nuclear Repulsion : 805.86302571201804 Eh 21928.64776 eV
Electronic Energy : -1446.50015322829358 Eh -39361.27026 eV
One Electron Energy: -2470.49959475488595 Eh -67225.71166 eV
Two Electron Energy: 1023.99944152659225 Eh 27864.44140 eV
Virial components:
Potential Energy : -1278.41564662946666 Eh -34787.45830 eV
Kinetic Energy : 637.77851911319112 Eh 17354.83581 eV
Virial Ratio : 2.00448213340120
DFT components:
N(Alpha) : 47.000069183430 electrons
N(Beta) : 47.000069183430 electrons
N(Total) : 94.000138366860 electrons
E(X) : -81.925543194821 Eh
E(C) : -3.187389559033 Eh
E(XC) : -85.112932753853 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3350e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.1537e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.3393e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7332e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2167e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.5232e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.733126 -509.7543
1 2.0000 -18.729894 -509.6663
2 2.0000 -14.078655 -383.0997
3 2.0000 -14.057218 -382.5164
4 2.0000 -14.041665 -382.0931
5 2.0000 -13.998780 -380.9262
6 2.0000 -10.024720 -272.7865
7 2.0000 -10.005501 -272.2635
8 2.0000 -9.972208 -271.3576
9 2.0000 -9.970626 -271.3145
10 2.0000 -9.950122 -270.7566
11 2.0000 -9.937815 -270.4217
12 2.0000 -9.928683 -270.1732
13 2.0000 -0.988067 -26.8867
14 2.0000 -0.966475 -26.2991
15 2.0000 -0.955386 -25.9974
16 2.0000 -0.897425 -24.4202
17 2.0000 -0.853519 -23.2254
18 2.0000 -0.833722 -22.6867
19 2.0000 -0.723385 -19.6843
20 2.0000 -0.677610 -18.4387
21 2.0000 -0.663622 -18.0581
22 2.0000 -0.619986 -16.8707
23 2.0000 -0.602193 -16.3865
24 2.0000 -0.548902 -14.9364
25 2.0000 -0.530544 -14.4368
26 2.0000 -0.510317 -13.8864
27 2.0000 -0.462283 -12.5794
28 2.0000 -0.460052 -12.5187
29 2.0000 -0.452005 -12.2997
30 2.0000 -0.433522 -11.7967
31 2.0000 -0.416201 -11.3254
32 2.0000 -0.411674 -11.2022
33 2.0000 -0.392194 -10.6722
34 2.0000 -0.391749 -10.6600
35 2.0000 -0.385373 -10.4865
36 2.0000 -0.378199 -10.2913
37 2.0000 -0.377708 -10.2780
38 2.0000 -0.359132 -9.7725
39 2.0000 -0.351472 -9.5640
40 2.0000 -0.295812 -8.0495
41 2.0000 -0.269646 -7.3374
42 2.0000 -0.261228 -7.1084
43 2.0000 -0.254601 -6.9280
44 2.0000 -0.253041 -6.8856
45 2.0000 -0.227379 -6.1873
46 2.0000 -0.204275 -5.5586
47 0.0000 -0.077668 -2.1135
48 0.0000 -0.029250 -0.7959
49 0.0000 -0.023323 -0.6347
50 0.0000 -0.021482 -0.5846
51 0.0000 -0.007620 -0.2074
52 0.0000 0.003092 0.0841
53 0.0000 0.008921 0.2428
54 0.0000 0.019343 0.5263
55 0.0000 0.026573 0.7231
56 0.0000 0.034086 0.9275
57 0.0000 0.038535 1.0486
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.304319
1 C : 0.492217
2 N : -0.223241
3 C : 0.390751
4 C : -0.001755
5 C : 0.284211
6 N : -0.083855
7 C : 0.073028
8 N : -0.386591
9 C : -0.195701
10 O : -0.455062
11 O : -0.465258
12 C : -0.198306
13 H : 0.098086
14 H : 0.120715
15 H : 0.127495
16 H : 0.119352
17 H : 0.111510
18 H : 0.139444
19 H : 0.136106
20 H : 0.221175
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.480563 s : 3.480563
pz : 1.542777 p : 3.740183
px : 1.127237
py : 1.070169
dz2 : 0.009318 d : 0.076889
dxz : 0.009543
dyz : 0.013584
dx2y2 : 0.018049
dxy : 0.026394
f0 : 0.001150 f : 0.006279
f+1 : 0.000863
f-1 : 0.000885
f+2 : 0.000577
f-2 : 0.000475
f+3 : 0.001463
f-3 : 0.000866
g0 : 0.000015 g : 0.000405
g+1 : 0.000015
g-1 : 0.000027
g+2 : 0.000025
g-2 : 0.000028
g+3 : 0.000008
g-3 : 0.000059
g+4 : 0.000114
g-4 : 0.000113
1 C s : 2.950114 s : 2.950114
pz : 0.840395 p : 2.325381
px : 0.753707
py : 0.731280
dz2 : 0.009868 d : 0.210757
dxz : 0.060358
dyz : 0.039359
dx2y2 : 0.052111
dxy : 0.049060
f0 : 0.002460 f : 0.019942
f+1 : 0.001794
f-1 : 0.001346
f+2 : 0.002521
f-2 : 0.002462
f+3 : 0.006276
f-3 : 0.003083
g0 : 0.000062 g : 0.001590
g+1 : 0.000156
g-1 : 0.000102
g+2 : 0.000119
g-2 : 0.000121
g+3 : 0.000038
g-3 : 0.000201
g+4 : 0.000401
g-4 : 0.000390
2 N s : 3.476406 s : 3.476406
pz : 1.504112 p : 3.596303
px : 1.052150
py : 1.040041
dz2 : 0.010885 d : 0.141703
dxz : 0.020695
dyz : 0.023926
dx2y2 : 0.039533
dxy : 0.046664
f0 : 0.001408 f : 0.008337
f+1 : 0.000923
f-1 : 0.000900
f+2 : 0.000813
f-2 : 0.000763
f+3 : 0.002472
f-3 : 0.001058
g0 : 0.000018 g : 0.000493
g+1 : 0.000034
g-1 : 0.000036
g+2 : 0.000030
g-2 : 0.000036
g+3 : 0.000009
g-3 : 0.000073
g+4 : 0.000125
g-4 : 0.000131
3 C s : 3.004213 s : 3.004213
pz : 0.820210 p : 2.402440
px : 0.800554
py : 0.781676
dz2 : 0.008142 d : 0.184377
dxz : 0.025460
dyz : 0.059915
dx2y2 : 0.013014
dxy : 0.077845
f0 : 0.002163 f : 0.016845
f+1 : 0.001039
f-1 : 0.001593
f+2 : 0.002135
f-2 : 0.001866
f+3 : 0.005519
f-3 : 0.002530
g0 : 0.000048 g : 0.001374
g+1 : 0.000054
g-1 : 0.000163
g+2 : 0.000108
g-2 : 0.000090
g+3 : 0.000012
g-3 : 0.000194
g+4 : 0.000351
g-4 : 0.000355
4 C s : 3.184978 s : 3.184978
pz : 1.100996 p : 2.702040
px : 0.746134
py : 0.854909
dz2 : 0.008789 d : 0.099318
dxz : 0.035697
dyz : 0.020852
dx2y2 : 0.017975
dxy : 0.016005
f0 : 0.002294 f : 0.014686
f+1 : 0.001638
f-1 : 0.001007
f+2 : 0.002253
f-2 : 0.000797
f+3 : 0.003803
f-3 : 0.002895
g0 : 0.000032 g : 0.000734
g+1 : 0.000073
g-1 : 0.000039
g+2 : 0.000068
g-2 : 0.000036
g+3 : 0.000058
g-3 : 0.000073
g+4 : 0.000176
g-4 : 0.000180
5 C s : 3.059300 s : 3.059300
pz : 0.952355 p : 2.513872
px : 0.770173
py : 0.791343
dz2 : 0.006525 d : 0.124174
dxz : 0.046591
dyz : 0.029680
dx2y2 : 0.028597
dxy : 0.012781
f0 : 0.002505 f : 0.017455
f+1 : 0.001907
f-1 : 0.001100
f+2 : 0.002282
f-2 : 0.001695
f+3 : 0.005812
f-3 : 0.002154
g0 : 0.000041 g : 0.000989
g+1 : 0.000107
g-1 : 0.000062
g+2 : 0.000074
g-2 : 0.000071
g+3 : 0.000016
g-3 : 0.000140
g+4 : 0.000233
g-4 : 0.000243
6 N s : 3.408684 s : 3.408684
pz : 1.421151 p : 3.517345
px : 1.064961
py : 1.031232
dz2 : 0.010942 d : 0.147942
dxz : 0.028306
dyz : 0.025004
dx2y2 : 0.044142
dxy : 0.039548
f0 : 0.001406 f : 0.009357
f+1 : 0.000882
f-1 : 0.001036
f+2 : 0.001231
f-2 : 0.000813
f+3 : 0.001095
f-3 : 0.002894
g0 : 0.000021 g : 0.000527
g+1 : 0.000043
g-1 : 0.000047
g+2 : 0.000038
g-2 : 0.000032
g+3 : 0.000073
g-3 : 0.000013
g+4 : 0.000132
g-4 : 0.000128
7 C s : 3.074072 s : 3.074072
pz : 0.946803 p : 2.685229
px : 0.961414
py : 0.777012
dz2 : 0.005351 d : 0.151976
dxz : 0.014050
dyz : 0.040424
dx2y2 : 0.064226
dxy : 0.027925
f0 : 0.001991 f : 0.014746
f+1 : 0.001387
f-1 : 0.001213
f+2 : 0.000644
f-2 : 0.002520
f+3 : 0.003194
f-3 : 0.003798
g0 : 0.000036 g : 0.000948
g+1 : 0.000043
g-1 : 0.000100
g+2 : 0.000060
g-2 : 0.000089
g+3 : 0.000108
g-3 : 0.000031
g+4 : 0.000232
g-4 : 0.000248
8 N s : 3.704368 s : 3.704368
pz : 1.213987 p : 3.603780
px : 1.011591
py : 1.378202
dz2 : 0.007723 d : 0.071831
dxz : 0.015748
dyz : 0.013833
dx2y2 : 0.012924
dxy : 0.021603
f0 : 0.001006 f : 0.006227
f+1 : 0.000619
f-1 : 0.000483
f+2 : 0.000330
f-2 : 0.001252
f+3 : 0.001308
f-3 : 0.001231
g0 : 0.000021 g : 0.000385
g+1 : 0.000031
g-1 : 0.000041
g+2 : 0.000014
g-2 : 0.000038
g+3 : 0.000028
g-3 : 0.000042
g+4 : 0.000082
g-4 : 0.000087
9 C s : 3.273674 s : 3.273674
pz : 1.055383 p : 2.825883
px : 1.042283
py : 0.728217
dz2 : 0.011755 d : 0.088409
dxz : 0.012680
dyz : 0.029842
dx2y2 : 0.018322
dxy : 0.015809
f0 : 0.000992 f : 0.007156
f+1 : 0.000565
f-1 : 0.000976
f+2 : 0.001643
f-2 : 0.000301
f+3 : 0.001416
f-3 : 0.001263
g0 : 0.000055 g : 0.000579
g+1 : 0.000057
g-1 : 0.000077
g+2 : 0.000087
g-2 : 0.000045
g+3 : 0.000017
g-3 : 0.000067
g+4 : 0.000082
g-4 : 0.000091
10 O s : 3.893568 s : 3.893568
pz : 1.469755 p : 4.521953
px : 1.352998
py : 1.699199
dz2 : 0.003876 d : 0.036366
dxz : 0.012058
dyz : 0.002776
dx2y2 : 0.008625
dxy : 0.009030
f0 : 0.000392 f : 0.002965
f+1 : 0.000266
f-1 : 0.000095
f+2 : 0.000393
f-2 : 0.000443
f+3 : 0.000838
f-3 : 0.000538
g0 : 0.000012 g : 0.000210
g+1 : 0.000038
g-1 : 0.000008
g+2 : 0.000014
g-2 : 0.000015
g+3 : 0.000008
g-3 : 0.000035
g+4 : 0.000048
g-4 : 0.000032
11 O s : 3.899610 s : 3.899610
pz : 1.454197 p : 4.525862
px : 1.786045
py : 1.285620
dz2 : 0.003801 d : 0.036659
dxz : 0.000407
dyz : 0.014056
dx2y2 : 0.010121
dxy : 0.008274
f0 : 0.000412 f : 0.002917
f+1 : 0.000056
f-1 : 0.000227
f+2 : 0.000786
f-2 : 0.000031
f+3 : 0.000903
f-3 : 0.000503
g0 : 0.000008 g : 0.000209
g+1 : 0.000000
g-1 : 0.000051
g+2 : 0.000017
g-2 : 0.000008
g+3 : 0.000001
g-3 : 0.000040
g+4 : 0.000033
g-4 : 0.000052
12 C s : 3.279839 s : 3.279839
pz : 1.063769 p : 2.824472
px : 0.967186
py : 0.793518
dz2 : 0.014411 d : 0.086579
dxz : 0.006081
dyz : 0.031430
dx2y2 : 0.021767
dxy : 0.012890
f0 : 0.000996 f : 0.006841
f+1 : 0.000580
f-1 : 0.000974
f+2 : 0.000576
f-2 : 0.001135
f+3 : 0.001263
f-3 : 0.001317
g0 : 0.000068 g : 0.000574
g+1 : 0.000040
g-1 : 0.000098
g+2 : 0.000058
g-2 : 0.000057
g+3 : 0.000063
g-3 : 0.000007
g+4 : 0.000094
g-4 : 0.000090
13 H s : 0.859233 s : 0.859233
pz : 0.015075 p : 0.038383
px : 0.011577
py : 0.011730
dz2 : 0.000384 d : 0.004263
dxz : 0.001616
dyz : 0.000128
dx2y2 : 0.000464
dxy : 0.001670
f0 : 0.000005 f : 0.000035
f+1 : 0.000006
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000012
14 H s : 0.835865 s : 0.835865
pz : 0.017009 p : 0.039854
px : 0.015667
py : 0.007178
dz2 : 0.000326 d : 0.003547
dxz : 0.001283
dyz : 0.000071
dx2y2 : 0.000639
dxy : 0.001228
f0 : 0.000005 f : 0.000019
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000001
f+3 : -0.000000
f-3 : 0.000003
15 H s : 0.828230 s : 0.828230
pz : 0.012282 p : 0.039886
px : 0.016808
py : 0.010796
dz2 : 0.001472 d : 0.004354
dxz : 0.000563
dyz : 0.000552
dx2y2 : 0.000939
dxy : 0.000828
f0 : 0.000008 f : 0.000035
f+1 : 0.000008
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000006
f-3 : 0.000001
16 H s : 0.835840 s : 0.835840
pz : 0.014036 p : 0.040350
px : 0.016236
py : 0.010077
dz2 : 0.000497 d : 0.004423
dxz : 0.001420
dyz : 0.000246
dx2y2 : 0.001245
dxy : 0.001015
f0 : 0.000004 f : 0.000036
f+1 : 0.000007
f-1 : 0.000002
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000011
f-3 : 0.000002
17 H s : 0.843486 s : 0.843486
pz : 0.016073 p : 0.040669
px : 0.015192
py : 0.009404
dz2 : 0.001342 d : 0.004301
dxz : 0.001397
dyz : 0.000693
dx2y2 : 0.000594
dxy : 0.000275
f0 : 0.000011 f : 0.000034
f+1 : 0.000008
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000001
18 H s : 0.818695 s : 0.818695
pz : 0.012058 p : 0.037587
px : 0.015799
py : 0.009731
dz2 : 0.001442 d : 0.004241
dxz : 0.000566
dyz : 0.000447
dx2y2 : 0.001078
dxy : 0.000708
f0 : 0.000007 f : 0.000034
f+1 : 0.000003
f-1 : 0.000007
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000007
19 H s : 0.822283 s : 0.822283
pz : 0.014766 p : 0.037401
px : 0.013866
py : 0.008769
dz2 : 0.001217 d : 0.004177
dxz : 0.001392
dyz : 0.000935
dx2y2 : 0.000342
dxy : 0.000291
f0 : 0.000012 f : 0.000033
f+1 : 0.000008
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000005
f+3 : 0.000000
f-3 : 0.000001
20 H s : 0.711243 s : 0.711243
pz : 0.026341 p : 0.060802
px : 0.019073
py : 0.015388
dz2 : 0.000554 d : 0.006676
dxz : 0.001993
dyz : 0.000898
dx2y2 : 0.001801
dxy : 0.001430
f0 : 0.000019 f : 0.000104
f+1 : 0.000009
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000028
f+3 : 0.000028
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.465176
1 C : -0.564176
2 N : 0.224456
3 C : -0.501132
4 C : -0.120658
5 C : -0.279059
6 N : 0.220621
7 C : -0.073301
8 N : 0.222321
9 C : 0.277072
10 O : 0.221884
11 O : 0.206440
12 C : 0.287823
13 H : -0.063094
14 H : -0.072631
15 H : -0.064239
16 H : -0.068314
17 H : -0.059904
18 H : -0.057471
19 H : -0.056604
20 H : -0.145212
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.728817 s : 2.728817
pz : 1.208906 p : 3.381143
px : 1.086448
py : 1.085789
dz2 : 0.041887 d : 0.390009
dxz : 0.035351
dyz : 0.059240
dx2y2 : 0.118634
dxy : 0.134897
f0 : 0.002924 f : 0.032745
f+1 : 0.002496
f-1 : 0.002881
f+2 : 0.004145
f-2 : 0.003127
f+3 : 0.011460
f-3 : 0.005711
g0 : 0.000103 g : 0.002110
g+1 : 0.000167
g-1 : 0.000273
g+2 : 0.000237
g-2 : 0.000274
g+3 : 0.000096
g-3 : 0.000206
g+4 : 0.000357
g-4 : 0.000396
1 C s : 2.576056 s : 2.576056
pz : 0.745344 p : 2.588758
px : 0.963589
py : 0.879826
dz2 : 0.096147 d : 1.201366
dxz : 0.216980
dyz : 0.159853
dx2y2 : 0.367336
dxy : 0.361049
f0 : 0.009520 f : 0.183907
f+1 : 0.013539
f-1 : 0.009263
f+2 : 0.025041
f-2 : 0.026099
f+3 : 0.065763
f-3 : 0.034682
g0 : 0.000756 g : 0.014089
g+1 : 0.002353
g-1 : 0.001294
g+2 : 0.001555
g-2 : 0.001578
g+3 : 0.000340
g-3 : 0.000964
g+4 : 0.003045
g-4 : 0.002202
2 N s : 2.736481 s : 2.736481
pz : 1.232964 p : 3.431392
px : 1.116901
py : 1.081528
dz2 : 0.044902 d : 0.556949
dxz : 0.084482
dyz : 0.089394
dx2y2 : 0.155838
dxy : 0.182334
f0 : 0.004674 f : 0.047904
f+1 : 0.003399
f-1 : 0.002854
f+2 : 0.006112
f-2 : 0.006458
f+3 : 0.018303
f-3 : 0.006104
g0 : 0.000115 g : 0.002818
g+1 : 0.000351
g-1 : 0.000332
g+2 : 0.000283
g-2 : 0.000317
g+3 : 0.000080
g-3 : 0.000323
g+4 : 0.000505
g-4 : 0.000513
3 C s : 2.593222 s : 2.593222
pz : 0.730165 p : 2.615363
px : 0.888030
py : 0.997167
dz2 : 0.084661 d : 1.123925
dxz : 0.117372
dyz : 0.228925
dx2y2 : 0.280089
dxy : 0.412879
f0 : 0.008777 f : 0.156013
f+1 : 0.006274
f-1 : 0.013733
f+2 : 0.024735
f-2 : 0.015816
f+3 : 0.058972
f-3 : 0.027706
g0 : 0.000527 g : 0.012608
g+1 : 0.000597
g-1 : 0.002571
g+2 : 0.001210
g-2 : 0.001458
g+3 : 0.000114
g-3 : 0.000990
g+4 : 0.002034
g-4 : 0.003107
4 C s : 2.564795 s : 2.564795
pz : 0.884870 p : 2.734656
px : 0.883904
py : 0.965882
dz2 : 0.070997 d : 0.717071
dxz : 0.128282
dyz : 0.088612
dx2y2 : 0.225783
dxy : 0.203397
f0 : 0.007017 f : 0.098412
f+1 : 0.008510
f-1 : 0.004985
f+2 : 0.020397
f-2 : 0.006201
f+3 : 0.029112
f-3 : 0.022190
g0 : 0.000287 g : 0.005724
g+1 : 0.000818
g-1 : 0.000425
g+2 : 0.000726
g-2 : 0.000450
g+3 : 0.000453
g-3 : 0.000268
g+4 : 0.000987
g-4 : 0.001311
5 C s : 2.559234 s : 2.559234
pz : 0.792902 p : 2.652897
px : 0.904781
py : 0.955214
dz2 : 0.081801 d : 0.929756
dxz : 0.174937
dyz : 0.130750
dx2y2 : 0.261206
dxy : 0.281061
f0 : 0.007474 f : 0.129408
f+1 : 0.010544
f-1 : 0.006116
f+2 : 0.019437
f-2 : 0.017422
f+3 : 0.047651
f-3 : 0.020765
g0 : 0.000401 g : 0.007764
g+1 : 0.001238
g-1 : 0.000721
g+2 : 0.000830
g-2 : 0.000854
g+3 : 0.000188
g-3 : 0.000544
g+4 : 0.001708
g-4 : 0.001280
6 N s : 2.731435 s : 2.731435
pz : 1.165814 p : 3.375470
px : 1.104630
py : 1.105026
dz2 : 0.047415 d : 0.614061
dxz : 0.109134
dyz : 0.099860
dx2y2 : 0.179309
dxy : 0.178343
f0 : 0.003664 f : 0.055223
f+1 : 0.003005
f-1 : 0.003657
f+2 : 0.009889
f-2 : 0.006614
f+3 : 0.006874
f-3 : 0.021519
g0 : 0.000127 g : 0.003190
g+1 : 0.000433
g-1 : 0.000394
g+2 : 0.000356
g-2 : 0.000303
g+3 : 0.000194
g-3 : 0.000156
g+4 : 0.000802
g-4 : 0.000424
7 C s : 2.590240 s : 2.590240
pz : 0.783145 p : 2.624876
px : 0.945977
py : 0.895754
dz2 : 0.063603 d : 0.740483
dxz : 0.047418
dyz : 0.157989
dx2y2 : 0.284697
dxy : 0.186776
f0 : 0.006046 f : 0.110960
f+1 : 0.006250
f-1 : 0.008067
f+2 : 0.005715
f-2 : 0.023688
f+3 : 0.027142
f-3 : 0.034052
g0 : 0.000315 g : 0.006742
g+1 : 0.000389
g-1 : 0.001321
g+2 : 0.000686
g-2 : 0.000929
g+3 : 0.000385
g-3 : 0.000167
g+4 : 0.001141
g-4 : 0.001409
8 N s : 2.914568 s : 2.914568
pz : 1.046785 p : 3.461399
px : 1.088901
py : 1.325712
dz2 : 0.033781 d : 0.354959
dxz : 0.080801
dyz : 0.027460
dx2y2 : 0.100511
dxy : 0.112406
f0 : 0.002717 f : 0.044257
f+1 : 0.002744
f-1 : 0.002325
f+2 : 0.002115
f-2 : 0.009756
f+3 : 0.013503
f-3 : 0.011095
g0 : 0.000118 g : 0.002496
g+1 : 0.000391
g-1 : 0.000135
g+2 : 0.000161
g-2 : 0.000255
g+3 : 0.000191
g-3 : 0.000155
g+4 : 0.000544
g-4 : 0.000546
9 C s : 2.535818 s : 2.535818
pz : 0.949894 p : 2.681265
px : 0.958025
py : 0.773346
dz2 : 0.064848 d : 0.445017
dxz : 0.054788
dyz : 0.122427
dx2y2 : 0.111869
dxy : 0.091085
f0 : 0.007324 f : 0.058734
f+1 : 0.003342
f-1 : 0.008849
f+2 : 0.011795
f-2 : 0.003717
f+3 : 0.011022
f-3 : 0.012685
g0 : 0.000111 g : 0.002093
g+1 : 0.000006
g-1 : 0.000449
g+2 : 0.000215
g-2 : 0.000103
g+3 : 0.000026
g-3 : 0.000342
g+4 : 0.000362
g-4 : 0.000479
10 O s : 3.276495 s : 3.276495
pz : 1.344206 p : 4.340151
px : 1.468065
py : 1.527881
dz2 : 0.015260 d : 0.142770
dxz : 0.032347
dyz : 0.007793
dx2y2 : 0.043700
dxy : 0.043670
f0 : 0.001697 f : 0.017063
f+1 : 0.001867
f-1 : 0.000627
f+2 : 0.001679
f-2 : 0.001852
f+3 : 0.005657
f-3 : 0.003683
g0 : 0.000082 g : 0.001637
g+1 : 0.000208
g-1 : 0.000045
g+2 : 0.000110
g-2 : 0.000117
g+3 : 0.000069
g-3 : 0.000201
g+4 : 0.000518
g-4 : 0.000288
11 O s : 3.285595 s : 3.285595
pz : 1.329164 p : 4.347705
px : 1.559924
py : 1.458617
dz2 : 0.014652 d : 0.142021
dxz : 0.000706
dyz : 0.035722
dx2y2 : 0.040844
dxy : 0.050097
f0 : 0.001672 f : 0.016662
f+1 : 0.000414
f-1 : 0.001891
f+2 : 0.002863
f-2 : 0.000110
f+3 : 0.006370
f-3 : 0.003343
g0 : 0.000060 g : 0.001576
g+1 : 0.000003
g-1 : 0.000249
g+2 : 0.000133
g-2 : 0.000081
g+3 : 0.000015
g-3 : 0.000198
g+4 : 0.000269
g-4 : 0.000569
12 C s : 2.537617 s : 2.537617
pz : 0.949767 p : 2.680346
px : 0.915237
py : 0.815342
dz2 : 0.078095 d : 0.434642
dxz : 0.026587
dyz : 0.129856
dx2y2 : 0.116543
dxy : 0.083561
f0 : 0.006975 f : 0.057509
f+1 : 0.004864
f-1 : 0.007315
f+2 : 0.005617
f-2 : 0.009980
f+3 : 0.012398
f-3 : 0.010359
g0 : 0.000112 g : 0.002064
g+1 : 0.000112
g-1 : 0.000297
g+2 : 0.000142
g-2 : 0.000208
g+3 : 0.000333
g-3 : 0.000058
g+4 : 0.000458
g-4 : 0.000342
13 H s : 0.778110 s : 0.778110
pz : 0.067871 p : 0.224083
px : 0.106117
py : 0.050096
dz2 : 0.005593 d : 0.059283
dxz : 0.021677
dyz : 0.000865
dx2y2 : 0.011956
dxy : 0.019193
f0 : 0.000194 f : 0.001618
f+1 : 0.000257
f-1 : 0.000030
f+2 : 0.000349
f-2 : 0.000046
f+3 : 0.000270
f-3 : 0.000472
14 H s : 0.802616 s : 0.802616
pz : 0.066647 p : 0.212304
px : 0.107131
py : 0.038526
dz2 : 0.004671 d : 0.056105
dxz : 0.019764
dyz : 0.000598
dx2y2 : 0.013710
dxy : 0.017362
f0 : 0.000210 f : 0.001607
f+1 : 0.000182
f-1 : 0.000030
f+2 : 0.000363
f-2 : 0.000044
f+3 : 0.000328
f-3 : 0.000450
15 H s : 0.770869 s : 0.770869
pz : 0.088229 p : 0.231858
px : 0.092066
py : 0.051564
dz2 : 0.018902 d : 0.059889
dxz : 0.011778
dyz : 0.008589
dx2y2 : 0.010828
dxy : 0.009792
f0 : 0.000291 f : 0.001623
f+1 : 0.000398
f-1 : 0.000084
f+2 : 0.000271
f-2 : 0.000292
f+3 : 0.000185
f-3 : 0.000102
16 H s : 0.770008 s : 0.770008
pz : 0.069991 p : 0.236649
px : 0.110743
py : 0.055915
dz2 : 0.006863 d : 0.060029
dxz : 0.018843
dyz : 0.003437
dx2y2 : 0.015951
dxy : 0.014935
f0 : 0.000162 f : 0.001628
f+1 : 0.000286
f-1 : 0.000061
f+2 : 0.000229
f-2 : 0.000194
f+3 : 0.000432
f-3 : 0.000264
17 H s : 0.777916 s : 0.777916
pz : 0.101338 p : 0.221930
px : 0.068085
py : 0.052506
dz2 : 0.018045 d : 0.058474
dxz : 0.017765
dyz : 0.013189
dx2y2 : 0.005737
dxy : 0.003737
f0 : 0.000434 f : 0.001584
f+1 : 0.000324
f-1 : 0.000288
f+2 : 0.000282
f-2 : 0.000195
f+3 : 0.000032
f-3 : 0.000028
18 H s : 0.767429 s : 0.767429
pz : 0.085781 p : 0.228885
px : 0.072497
py : 0.070607
dz2 : 0.018224 d : 0.059541
dxz : 0.008208
dyz : 0.011234
dx2y2 : 0.011784
dxy : 0.010090
f0 : 0.000260 f : 0.001615
f+1 : 0.000116
f-1 : 0.000354
f+2 : 0.000297
f-2 : 0.000254
f+3 : 0.000116
f-3 : 0.000219
19 H s : 0.774228 s : 0.774228
pz : 0.105296 p : 0.222089
px : 0.060364
py : 0.056429
dz2 : 0.018748 d : 0.058697
dxz : 0.017272
dyz : 0.016000
dx2y2 : 0.003467
dxy : 0.003209
f0 : 0.000511 f : 0.001591
f+1 : 0.000321
f-1 : 0.000367
f+2 : 0.000185
f-2 : 0.000177
f+3 : 0.000009
f-3 : 0.000022
20 H s : 0.698550 s : 0.698550
pz : 0.103837 p : 0.326606
px : 0.132391
py : 0.090379
dz2 : 0.008782 d : 0.115046
dxz : 0.031411
dyz : 0.013210
dx2y2 : 0.033565
dxy : 0.028078
f0 : 0.000739 f : 0.005009
f+1 : 0.000439
f-1 : 0.000225
f+2 : 0.000240
f-2 : 0.001070
f+3 : 0.001372
f-3 : 0.000924
*****************************
* 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 7.3043 7.0000 -0.3043 3.2118 3.2118 0.0000
1 C 5.5078 6.0000 0.4922 4.0929 4.0929 0.0000
2 N 7.2232 7.0000 -0.2232 3.2868 3.2868 0.0000
3 C 5.6092 6.0000 0.3908 4.1065 4.1065 0.0000
4 C 6.0018 6.0000 -0.0018 3.7549 3.7549 0.0000
5 C 5.7158 6.0000 0.2842 3.9074 3.9074 -0.0000
6 N 7.0839 7.0000 -0.0839 3.4170 3.4170 0.0000
7 C 5.9270 6.0000 0.0730 4.0647 4.0647 -0.0000
8 N 7.3866 7.0000 -0.3866 3.0143 3.0143 -0.0000
9 C 6.1957 6.0000 -0.1957 3.9017 3.9017 0.0000
10 O 8.4551 8.0000 -0.4551 2.0197 2.0197 0.0000
11 O 8.4653 8.0000 -0.4653 2.0159 2.0159 -0.0000
12 C 6.1983 6.0000 -0.1983 3.8746 3.8746 -0.0000
13 H 0.9019 1.0000 0.0981 1.0108 1.0108 0.0000
14 H 0.8793 1.0000 0.1207 1.0283 1.0283 -0.0000
15 H 0.8725 1.0000 0.1275 1.0078 1.0078 -0.0000
16 H 0.8806 1.0000 0.1194 1.0137 1.0137 -0.0000
17 H 0.8885 1.0000 0.1115 1.0092 1.0092 0.0000
18 H 0.8606 1.0000 0.1394 0.9978 0.9978 0.0000
19 H 0.8639 1.0000 0.1361 0.9927 0.9927 -0.0000
20 H 0.7788 1.0000 0.2212 1.0309 1.0309 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0905 B( 0-N , 3-C ) : 1.0688 B( 0-N , 20-H ) : 0.9428
B( 1-C , 2-N ) : 1.1196 B( 1-C , 10-O ) : 1.8013 B( 2-N , 5-C ) : 1.1123
B( 2-N , 9-C ) : 0.9450 B( 3-C , 4-C ) : 1.1647 B( 3-C , 11-O ) : 1.7958
B( 4-C , 5-C ) : 1.3502 B( 4-C , 6-N ) : 1.1047 B( 5-C , 8-N ) : 1.3054
B( 6-N , 7-C ) : 1.3409 B( 6-N , 12-C ) : 0.9189 B( 7-C , 8-N ) : 1.5129
B( 7-C , 14-H ) : 0.9765 B( 9-C , 15-H ) : 0.9622 B( 9-C , 16-H ) : 0.9693
B( 9-C , 17-H ) : 0.9722 B( 12-C , 13-H ) : 0.9783 B( 12-C , 18-H ) : 0.9609
B( 12-C , 19-H ) : 0.9647
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 24 min 7 sec
Total time .... 1447.603 sec
Sum of individual times .... 1391.259 sec ( 96.1%)
SCF preparation .... 0.550 sec ( 0.0%)
Fock matrix formation .... 1351.253 sec ( 93.3%)
Startup .... 0.265 sec ( 0.0% of F)
Split-RI-J .... 1177.619 sec ( 87.2% of F)
XC integration .... 222.415 sec ( 16.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 29.825 sec ( 13.4% of XC)
Density eval. .... 76.516 sec ( 34.4% of XC)
XC-Functional eval. .... 1.269 sec ( 0.6% of XC)
XC-Potential eval. .... 112.626 sec ( 50.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 2.787 sec ( 0.2%)
Total Energy calculation .... 0.755 sec ( 0.1%)
Population analysis .... 0.970 sec ( 0.1%)
Orbital Transformation .... 3.943 sec ( 0.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 16.862 sec ( 1.2%)
SOSCF solution .... 14.138 sec ( 1.0%)
Finished LeanSCF after 1447.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 775.4 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ... NO
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 ... YES ( 8 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 8 nuclei)
Geometric perturbations ... NO ( 21 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.4321, -0.2409, 0.0471)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 8.2 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec)
Property integrals calculated in 12.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 400.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -640.637127516276
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.432148 -0.240939 0.047097
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 63 perturbations)
Nucleus-orbit perturbations ... YES ( 15 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 15
Total number of triplet perturbations ... 35
Total number of SOC perturbations ... 0
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1449
Dimension of the CPSCF-problem ... 65894
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 15
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.8844e-17 ( 1.4 sec 15/ 15 done)
CP-SCF equations solved in 1.4 sec
Response densities calculated in 0.8 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1449
Dimension of the CPSCF-problem ... 65894
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 35
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.6537e-01 ( 140.2 sec 0/ 35 done)
ITERATION 1: ||err||_max = 6.0807e-02 ( 151.8 sec 0/ 35 done)
ITERATION 2: ||err||_max = 1.2549e-02 ( 153.3 sec 0/ 35 done)
ITERATION 3: ||err||_max = 1.0781e-03 ( 154.4 sec 20/ 35 done)
ITERATION 4: ||err||_max = 1.6349e-04 ( 66.8 sec 32/ 35 done)
ITERATION 5: ||err||_max = 1.7468e-05 ( 13.3 sec 35/ 35 done)
CP-SCF equations solved in 679.8 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1482.7 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ... -0.432148 -0.240939 0.047097
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 ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 8 nuclei, 13 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 : -640.6371275162755410 Eh
Basis : AO
X Y Z
Electronic contribution: 4.409493296 1.484043540 -0.575476105
Nuclear contribution : -6.097000010 -1.461061304 0.784850353
-----------------------------------------
Total Dipole Moment : -1.687506714 0.022982236 0.209374248
-----------------------------------------
Magnitude (a.u.) : 1.700601266
Magnitude (Debye) : 4.322584898
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.044628 0.025375 0.016279
Rotational constants in MHz : 1337.910847 760.709846 488.035252
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.424280 -0.929104 0.015392
x,y,z [Debye]: 3.620232 -2.361594 0.039124
Dipole moment calculation done in 0.7 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 13
----
Number of nuclear pairs to calculate DSO terms: 13
Number of nuclear pairs to calculate PSO terms: 13
Number of nuclear pairs to calculate FC terms: 13
Number of nuclear pairs to calculate SD terms: 13
Number of nuclear pairs to calculate SD/FC terms: 13
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 8.6 sec)
Processing PSO nuclear pairs ... done ( 2.5 sec)
Processing SD/FC nuclear pairs ... done ( 3.9 sec)
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5453
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7806 3.2545 -0.0905
-3.0594 3.5486 -0.4178
0.1726 -0.3721 1.5710
Paramagnetic contribution to J (Hz):
0.3417 -3.2389 0.0929
3.0231 -2.8335 0.3721
-0.1617 0.3473 -1.9133
Fermi-contact contribution to J (Hz):
-0.2643 0.0000 0.0000
0.0000 -0.2643 0.0000
0.0000 0.0000 -0.2643
Spin-dipolar contribution to J (Hz):
0.0932 -0.0538 -0.0207
0.0619 0.1235 -0.0114
0.0123 -0.0037 0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3470 -0.0090 0.0356
-0.0090 0.4039 -0.0923
0.0356 -0.0923 -0.0569
Total spin-spin coupling tensor J (Hz):
-0.9570 -0.0472 0.0174
0.0166 0.9783 -0.1495
0.0589 -0.1207 -0.6603
Diagonalized JT*J matrix:
J[13,14](DSO) 1.492 0.395 2.453 iso= 1.446
J[13,14](PSO) -1.828 -0.485 -2.092 iso= -1.468
J[13,14](FC) -0.264 -0.264 -0.264 iso= -0.264
J[13,14](SD) 0.003 0.098 0.118 iso= 0.073
J[13,14](SD/FC) -0.068 -0.122 0.189 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -0.665 -0.378 0.404 iso= -0.213
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8124
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5123 2.4554 -0.5398
9.8866 -4.2320 -0.3115
-7.9329 -1.6404 -5.3031
Paramagnetic contribution to J (Hz):
-1.0135 -1.5280 0.0079
-8.3073 3.9376 -0.4500
6.9684 0.8825 4.6291
Fermi-contact contribution to J (Hz):
-12.6534 0.0000 0.0000
0.0000 -12.6534 0.0000
0.0000 0.0000 -12.6534
Spin-dipolar contribution to J (Hz):
0.6157 -0.3366 0.6412
0.3329 0.2384 -0.3713
-0.2557 -0.6136 0.3602
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.5240 -0.5309 -1.0895
-0.5309 1.4653 3.3697
-1.0895 3.3697 0.0590
Total spin-spin coupling tensor J (Hz):
-12.0629 0.0599 -0.9802
1.3814 -11.2441 2.2369
-2.3096 1.9981 -12.9081
Diagonalized JT*J matrix:
J[13,18](DSO) -6.124 7.519 -8.418 iso= -2.341
J[13,18](PSO) 4.846 -5.047 7.754 iso= 2.518
J[13,18](FC) -12.653 -12.653 -12.653 iso= -12.653
J[13,18](SD) -0.209 0.551 0.873 iso= 0.405
J[13,18](SD/FC) 4.405 -1.540 -2.865 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -9.735 -11.170 -15.310 iso= -12.072
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7467 1.2654 2.5857
5.5418 -5.4582 1.8817
12.2347 1.6295 -0.8184
Paramagnetic contribution to J (Hz):
1.6183 -0.8878 -1.4019
-4.7403 4.5046 -0.9702
-10.4513 -0.8652 1.4555
Fermi-contact contribution to J (Hz):
-12.2564 0.0000 0.0000
0.0000 -12.2564 0.0000
0.0000 0.0000 -12.2564
Spin-dipolar contribution to J (Hz):
0.7342 -0.1966 -0.6622
0.1067 -0.0907 0.2764
0.3705 0.3894 0.6022
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9913 -0.1214 0.8373
-0.1214 3.5803 -1.9678
0.8373 -1.9678 -1.5892
Total spin-spin coupling tensor J (Hz):
-12.6419 0.0595 1.3589
0.7869 -9.7204 -0.7800
2.9911 -0.8141 -12.6063
Diagonalized JT*J matrix:
J[13,19](DSO) -6.172 7.650 -8.501 iso= -2.341
J[13,19](PSO) 4.876 -5.118 7.820 iso= 2.526
J[13,19](FC) -12.256 -12.256 -12.256 iso= -12.256
J[13,19](SD) -0.213 0.583 0.876 iso= 0.415
J[13,19](SD/FC) 4.261 -1.386 -2.875 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -9.504 -10.528 -14.937 iso= -11.656
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5449
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0532 0.1895 -0.0695
-2.5803 -0.5472 0.3121
-0.7199 0.1588 -0.6974
Paramagnetic contribution to J (Hz):
0.1337 -0.3027 0.0338
2.4775 0.5520 -0.2945
0.6887 -0.1411 0.6518
Fermi-contact contribution to J (Hz):
0.0208 0.0000 0.0000
0.0000 0.0208 0.0000
0.0000 0.0000 0.0208
Spin-dipolar contribution to J (Hz):
0.0052 -0.0054 -0.0005
0.0032 -0.0057 -0.0042
0.0016 -0.0050 0.0119
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0211 0.0076 -0.0028
0.0076 -0.0430 -0.0077
-0.0028 -0.0077 0.0219
Total spin-spin coupling tensor J (Hz):
0.1276 -0.1110 -0.0390
-0.0920 -0.0232 0.0057
-0.0325 0.0050 0.0090
Diagonalized JT*J matrix:
J[14,16](DSO) -0.809 -1.483 0.995 iso= -0.433
J[14,16](PSO) 0.758 1.412 -0.832 iso= 0.446
J[14,16](FC) 0.021 0.021 0.021 iso= 0.021
J[14,16](SD) 0.013 -0.004 0.002 iso= 0.004
J[14,16](SD/FC) 0.021 -0.019 -0.002 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.004 -0.074 0.183 iso= 0.038
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7337
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1014 0.7937 -0.0434
3.4853 0.2741 -0.4167
-1.0263 -1.4662 -2.1527
Paramagnetic contribution to J (Hz):
2.0014 -0.6104 -0.0035
-3.3390 -0.0624 0.3367
1.0116 1.4234 2.0381
Fermi-contact contribution to J (Hz):
-0.7911 0.0000 0.0000
0.0000 -0.7911 0.0000
0.0000 0.0000 -0.7911
Spin-dipolar contribution to J (Hz):
0.0083 -0.0353 0.0083
0.0199 -0.0277 0.0118
-0.0012 -0.0014 0.0022
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0901 -0.1373 -0.1222
-0.1373 -0.1243 -0.0866
-0.1222 -0.0866 0.2144
Total spin-spin coupling tensor J (Hz):
-0.9729 0.0107 -0.1609
0.0288 -0.7314 -0.1548
-0.1381 -0.1309 -0.6891
Diagonalized JT*J matrix:
J[14,18](DSO) 0.438 -2.364 -2.054 iso= -1.327
J[14,18](PSO) -0.320 2.330 1.968 iso= 1.326
J[14,18](FC) -0.791 -0.791 -0.791 iso= -0.791
J[14,18](SD) -0.016 -0.009 0.008 iso= -0.006
J[14,18](SD/FC) 0.161 0.012 -0.173 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.528 -0.822 -1.043 iso= -0.798
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4480
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5271 0.3857 0.1146
3.1687 0.5478 0.0617
2.0465 2.3973 -1.2458
Paramagnetic contribution to J (Hz):
1.3972 -0.2085 -0.0228
-3.0277 -0.3224 0.0866
-1.9929 -2.2927 1.1143
Fermi-contact contribution to J (Hz):
-1.1330 0.0000 0.0000
0.0000 -1.1330 0.0000
0.0000 0.0000 -1.1330
Spin-dipolar contribution to J (Hz):
0.0067 -0.0171 -0.0317
0.0297 0.0056 -0.0274
0.0027 0.0175 0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1738 -0.0739 0.1404
-0.0739 0.0657 0.0655
0.1404 0.0655 0.1081
Total spin-spin coupling tensor J (Hz):
-1.4299 0.0862 0.2004
0.0968 -0.8364 0.1865
0.1967 0.1876 -1.1455
Diagonalized JT*J matrix:
J[14,19](DSO) 1.970 -1.863 -2.332 iso= -0.742
J[14,19](PSO) -1.663 1.707 2.144 iso= 0.730
J[14,19](FC) -1.133 -1.133 -1.133 iso= -1.133
J[14,19](SD) 0.002 0.001 0.020 iso= 0.008
J[14,19](SD/FC) 0.116 0.115 -0.230 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.707 -1.172 -1.532 iso= -1.137
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8230
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
6.4862 -2.2523 -7.7645
4.0033 -7.3635 -2.8686
0.4087 -0.4361 -5.8827
Paramagnetic contribution to J (Hz):
-4.3376 2.3063 6.6446
-3.3758 6.3517 2.9847
-1.0459 0.7476 5.2467
Fermi-contact contribution to J (Hz):
-12.1726 0.0000 0.0000
0.0000 -12.1726 0.0000
0.0000 0.0000 -12.1726
Spin-dipolar contribution to J (Hz):
0.4872 -0.1157 -0.5767
0.4383 0.1492 0.3540
0.5028 0.6001 0.5241
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2801 -1.1578 0.4673
-1.1578 2.3654 -3.1363
0.4673 -3.1363 -1.0847
Total spin-spin coupling tensor J (Hz):
-10.8170 -1.2196 -1.2293
-0.0920 -10.6699 -2.6662
0.3329 -2.2246 -13.3692
Diagonalized JT*J matrix:
J[15,16](DSO) -6.125 7.554 -8.189 iso= -2.253
J[15,16](PSO) 4.867 -5.142 7.536 iso= 2.420
J[15,16](FC) -12.173 -12.173 -12.173 iso= -12.173
J[15,16](SD) -0.204 0.512 0.852 iso= 0.387
J[15,16](SD/FC) 4.481 -1.521 -2.960 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) -9.154 -10.769 -14.933 iso= -11.619
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7944
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.2590 0.2851 0.7021
2.5902 -7.1057 -3.8770
-7.6555 2.3299 7.2724
Paramagnetic contribution to J (Hz):
5.5335 -0.6034 -1.3720
-2.7319 6.0410 3.2537
6.6144 -2.4474 -4.9389
Fermi-contact contribution to J (Hz):
-13.5556 0.0000 0.0000
0.0000 -13.5556 0.0000
0.0000 0.0000 -13.5556
Spin-dipolar contribution to J (Hz):
0.6036 -0.5691 0.3732
-0.3932 0.1428 -0.3775
-0.4920 0.0318 0.6287
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2429 2.7607 0.1823
2.7607 2.5271 1.0432
0.1823 1.0432 -1.2838
Total spin-spin coupling tensor J (Hz):
-14.9204 1.8733 -0.1144
2.2259 -11.9504 0.0423
-1.3508 0.9575 -11.8772
Diagonalized JT*J matrix:
J[15,17](DSO) -6.182 8.178 -8.088 iso= -2.031
J[15,17](PSO) 4.875 -5.604 7.365 iso= 2.212
J[15,17](FC) -13.556 -13.556 -13.556 iso= -13.556
J[15,17](SD) -0.181 0.658 0.899 iso= 0.458
J[15,17](SD/FC) 4.155 -1.391 -2.764 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -10.889 -11.714 -16.144 iso= -12.916
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5902
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3940 2.0420 0.6727
-0.2757 0.7897 1.2522
0.0210 -0.0557 -1.8947
Paramagnetic contribution to J (Hz):
2.3094 -2.0008 -0.6563
0.3146 -0.6705 -1.2308
-0.0024 0.0842 1.8285
Fermi-contact contribution to J (Hz):
0.0415 0.0000 0.0000
0.0000 0.0415 0.0000
0.0000 0.0000 0.0415
Spin-dipolar contribution to J (Hz):
0.0165 0.0120 0.0004
-0.0074 0.0073 -0.0039
-0.0044 -0.0009 0.0098
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0220 0.0360 0.0437
0.0360 -0.0651 -0.0329
0.0437 -0.0329 0.0431
Total spin-spin coupling tensor J (Hz):
-0.0046 0.0891 0.0605
0.0674 0.1028 -0.0155
0.0579 -0.0054 0.0282
Diagonalized JT*J matrix:
J[15,20](DSO) -2.022 -2.555 1.077 iso= -1.166
J[15,20](PSO) 1.962 2.463 -0.957 iso= 1.156
J[15,20](FC) 0.041 0.041 0.041 iso= 0.041
J[15,20](SD) 0.010 0.014 0.009 iso= 0.011
J[15,20](SD/FC) 0.064 -0.037 -0.026 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) 0.056 -0.073 0.144 iso= 0.042
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8039
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7947 2.1037 3.6516
-3.4514 -7.5987 -1.6597
10.9889 3.6430 0.4903
Paramagnetic contribution to J (Hz):
0.0281 -1.6613 -2.0441
3.4341 6.6184 1.2131
-9.0537 -3.6720 0.2070
Fermi-contact contribution to J (Hz):
-12.5104 0.0000 0.0000
0.0000 -12.5104 0.0000
0.0000 0.0000 -12.5104
Spin-dipolar contribution to J (Hz):
0.5203 0.5946 -0.3324
0.1571 0.2902 -0.6101
0.5421 -0.1938 0.5007
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6732 -2.3607 -0.6265
-2.3607 1.5578 2.5426
-0.6265 2.5426 -0.8862
Total spin-spin coupling tensor J (Hz):
-11.8404 -1.3237 0.6485
-2.2208 -11.6427 1.4860
1.8507 2.3199 -12.1986
Diagonalized JT*J matrix:
J[16,17](DSO) -6.148 7.963 -8.128 iso= -2.105
J[16,17](PSO) 4.858 -5.435 7.431 iso= 2.284
J[16,17](FC) -12.510 -12.510 -12.510 iso= -12.510
J[16,17](SD) -0.193 0.614 0.890 iso= 0.437
J[16,17](SD/FC) 4.262 -1.398 -2.866 iso= -0.001
--------------- --------------- --------------- ---------------
J[16,17](Total) -9.732 -10.767 -15.183 iso= -11.894
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8915
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1677 2.0213 -0.7281
0.1897 0.3372 -1.4151
0.0271 -0.2460 -1.8949
Paramagnetic contribution to J (Hz):
2.1106 -1.9801 0.7149
-0.1331 -0.2378 1.3962
-0.0488 0.2100 1.8307
Fermi-contact contribution to J (Hz):
-0.0680 0.0000 0.0000
0.0000 -0.0680 0.0000
0.0000 0.0000 -0.0680
Spin-dipolar contribution to J (Hz):
0.0004 0.0034 -0.0007
-0.0072 -0.0026 0.0035
0.0045 0.0028 -0.0012
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0459 0.0062 -0.0258
0.0062 -0.0976 0.0164
-0.0258 0.0164 0.0517
Total spin-spin coupling tensor J (Hz):
-0.0787 0.0508 -0.0396
0.0557 -0.0689 0.0010
-0.0429 -0.0168 -0.0817
Diagonalized JT*J matrix:
J[17,20](DSO) 0.244 -1.750 -2.220 iso= -1.242
J[17,20](PSO) -0.188 1.731 2.161 iso= 1.234
J[17,20](FC) -0.068 -0.068 -0.068 iso= -0.068
J[17,20](SD) -0.005 0.001 0.001 iso= -0.001
J[17,20](SD/FC) 0.012 0.002 -0.014 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) -0.005 -0.084 -0.140 iso= -0.076
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7891
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.9958 0.1051 0.1659
-0.5050 -7.4884 1.7802
-3.9599 -7.9335 7.3359
Paramagnetic contribution to J (Hz):
4.8196 0.2409 -0.6082
0.7656 6.7763 -2.0520
3.4539 7.0347 -4.9314
Fermi-contact contribution to J (Hz):
-14.7359 0.0000 0.0000
0.0000 -14.7359 0.0000
0.0000 0.0000 -14.7359
Spin-dipolar contribution to J (Hz):
0.0455 0.4592 0.2574
0.4538 0.6790 0.4525
-0.2731 -0.3234 0.6953
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.3123 -3.0999 -0.1014
-3.0999 -0.7937 -0.3469
-0.1014 -0.3469 -1.5185
Total spin-spin coupling tensor J (Hz):
-13.5543 -2.2947 -0.2862
-2.3855 -15.5628 -0.1662
-0.8805 -1.5691 -13.1546
Diagonalized JT*J matrix:
J[18,19](DSO) -6.264 8.181 -8.065 iso= -2.049
J[18,19](PSO) 4.950 -5.599 7.314 iso= 2.222
J[18,19](FC) -14.736 -14.736 -14.736 iso= -14.736
J[18,19](SD) -0.182 0.684 0.918 iso= 0.473
J[18,19](SD/FC) 4.220 -1.427 -2.792 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -12.012 -12.898 -17.362 iso= -14.091
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9734
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7599 -1.7878 0.6739
0.4645 -1.6548 -0.1020
-0.1758 0.1500 -1.2574
Paramagnetic contribution to J (Hz):
-0.6728 1.7351 -0.6711
-0.5003 1.6162 0.1060
0.1760 -0.1480 1.2126
Fermi-contact contribution to J (Hz):
0.0050 0.0000 0.0000
0.0000 0.0050 0.0000
0.0000 0.0000 0.0050
Spin-dipolar contribution to J (Hz):
0.0117 0.0029 -0.0048
0.0082 0.0079 -0.0005
0.0016 0.0019 0.0067
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0054 0.0214 0.0102
0.0214 -0.0245 0.0053
0.0102 0.0053 0.0191
Total spin-spin coupling tensor J (Hz):
0.1092 -0.0284 0.0082
-0.0061 -0.0502 0.0087
0.0119 0.0092 -0.0139
Diagonalized JT*J matrix:
J[18,20](DSO) -1.269 -1.832 0.949 iso= -0.717
J[18,20](PSO) 1.226 1.778 -0.848 iso= 0.719
J[18,20](FC) 0.005 0.005 0.005 iso= 0.005
J[18,20](SD) 0.007 0.011 0.008 iso= 0.009
J[18,20](SD/FC) 0.019 -0.012 -0.007 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -0.012 -0.050 0.107 iso= 0.015
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
13 H 14 H 15 H 16 H 17 H 18 H
13 H 0.000 -0.213 0.000 0.000 0.000 -12.072
14 H -0.213 0.000 0.000 0.038 0.000 -0.798
15 H 0.000 0.000 0.000 -11.619 -12.916 0.000
16 H 0.000 0.038 -11.619 0.000 -11.894 0.000
17 H 0.000 0.000 -12.916 -11.894 0.000 0.000
18 H -12.072 -0.798 0.000 0.000 0.000 0.000
19 H -11.656 -1.137 0.000 0.000 0.000 -14.091
20 H 0.000 0.000 0.042 0.000 -0.076 0.015
19 H 20 H
13 H -11.656 0.000
14 H -1.137 0.000
15 H 0.000 0.042
16 H 0.000 0.000
17 H 0.000 -0.076
18 H -14.091 0.015
19 H 0.000 0.000
20 H 0.000 0.000
NMR spin-spin coupling calculation done in 15.0 sec
Maximum memory used throughout the entire PROP-calculation: 406.0 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. 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
4. 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
5. 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 ... 2223.396 sec (= 37.057 min)
Startup calculation ... 34.812 sec (= 0.580 min) 1.6 %
SCF iterations ... 1464.273 sec (= 24.405 min) 65.9 %
Property integrals ... 14.720 sec (= 0.245 min) 0.7 %
SCF Response ... 691.340 sec (= 11.522 min) 31.1 %
Property calculations ... 18.251 sec (= 0.304 min) 0.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 37 minutes 4 seconds 408 msec
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