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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 11:01:27 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 17375
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine
***********************************
***************************************
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 1.529724 0.643632 -0.265852
C 1.699643 -0.754039 -0.440578
N 0.536794 -1.514182 -0.307519
C 0.320140 1.339146 0.024482
C -0.792607 0.428692 0.133124
C -0.683245 -0.949243 -0.029665
N -2.132031 0.640651 0.396089
C -2.733905 -0.585532 0.378040
N -1.880869 -1.579441 0.121067
H -3.808961 -0.711549 0.559150
O 2.780461 -1.271040 -0.689946
O 0.291372 2.561178 0.154529
H -2.556850 1.553173 0.567286
C 2.720749 1.479385 -0.393351
H 3.575774 0.816768 -0.607859
H 2.583466 2.215869 -1.209081
H 2.890024 2.045227 0.543429
H 0.637331 -2.522532 -0.434301
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387
1 C 6.0000 0 12.011 3.211860 -1.424927 -0.832572
2 N 7.0000 0 14.007 1.014394 -2.861389 -0.581127
3 C 6.0000 0 12.011 0.604977 2.530619 0.046264
4 C 6.0000 0 12.011 -1.497810 0.810110 0.251568
5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056059
6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500
7 C 6.0000 0 12.011 -5.166332 -1.106495 0.714392
8 N 7.0000 0 14.007 -3.554327 -2.984711 0.228783
9 H 1.0000 0 1.008 -7.197893 -1.344633 1.056640
10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809
11 O 8.0000 0 15.999 0.550613 4.839925 0.292017
12 H 1.0000 0 1.008 -4.831746 2.935072 1.072015
13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326
14 H 1.0000 0 1.008 6.757234 1.543468 -1.148687
15 H 1.0000 0 1.008 4.882043 4.187386 -2.284832
16 H 1.0000 0 1.008 5.461354 3.864919 1.026932
17 H 1.0000 0 1.008 1.204381 -4.766895 -0.820710
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418762089245 0.00000000 0.00000000
N 2 1 0 1.395614515090 115.15295583 0.00000000
C 1 2 3 1.425176132556 127.40908151 359.94867259
C 4 1 2 1.441851398823 111.23500747 0.05357747
C 3 2 1 1.372899880020 122.38557397 0.09562487
N 5 4 1 1.381352185607 131.74192615 180.08063064
C 7 5 4 1.366053742635 106.67679737 179.88627600
N 8 7 5 1.334751152952 112.91454167 359.95612643
H 8 7 5 1.097463675720 122.17354638 179.96534522
O 2 1 3 1.223781836174 123.16492199 180.01268988
O 4 1 2 1.229268900224 121.77337019 180.05713825
H 7 5 4 1.021017137983 124.92493365 359.84202740
C 1 2 3 1.460575099964 117.08349301 179.87502145
H 14 1 2 1.102788611375 107.78268154 359.60915106
H 14 1 2 1.107551686038 110.10341768 120.37115764
H 14 1 2 1.107424021317 110.07039616 238.81830521
H 3 2 1 1.021249766900 116.35448821 179.70993836
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681071797862 0.00000000 0.00000000
N 2 1 0 2.637329222046 115.15295583 0.00000000
C 1 2 3 2.693192583132 127.40908151 359.94867259
C 4 1 2 2.724704269587 111.23500747 0.05357747
C 3 2 1 2.594404782531 122.38557397 0.09562487
N 5 4 1 2.610377325291 131.74192615 180.08063064
C 7 5 4 2.581467457798 106.67679737 179.88627600
N 8 7 5 2.522314136014 112.91454167 359.95612643
H 8 7 5 2.073905789037 122.17354638 179.96534522
O 2 1 3 2.312612518036 123.16492199 180.01268988
O 4 1 2 2.322981566369 121.77337019 180.05713825
H 7 5 4 1.929442768827 124.92493365 359.84202740
C 1 2 3 2.760086936957 117.08349301 179.87502145
H 14 1 2 2.083968459106 107.78268154 359.60915106
H 14 1 2 2.092969365774 110.10341768 120.37115764
H 14 1 2 2.092728114414 110.07039616 238.81830521
H 3 2 1 1.929882373772 116.35448821 179.70993836
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 1278
Number of shells ... 390
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 6588
# of shells in Aux-J ... 1464
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6588
# of shells in Aux-JK ... 1464
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6588
# of shells in Aux-C ... 1464
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 76245
Shell pairs after pre-screening ... 50603
Total number of primitive shell pairs ... 146388
Primitive shell pairs kept ... 75954
la=0 lb=0: 6622 shell pairs
la=1 lb=0: 11241 shell pairs
la=1 lb=1: 4815 shell pairs
la=2 lb=0: 7093 shell pairs
la=2 lb=1: 6097 shell pairs
la=2 lb=2: 1977 shell pairs
la=3 lb=0: 3697 shell pairs
la=3 lb=1: 3214 shell pairs
la=3 lb=2: 2039 shell pairs
la=3 lb=3: 568 shell pairs
la=4 lb=0: 1188 shell pairs
la=4 lb=1: 994 shell pairs
la=4 lb=2: 646 shell pairs
la=4 lb=3: 350 shell pairs
la=4 lb=4: 62 shell pairs
Checking whether 4 symmetric matrices of dimension 1278 fit in memory
:Max Core in MB = 4096.00
MB in use = 70.23
MB left = 4025.77
MB needed = 24.94
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.2 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 6.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 5.5 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915874133119 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.443e-06
Time for diagonalization ... 0.634 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.256 sec
Total time needed ... 0.991 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Diffuse basis detected: some atoms will have their outermost
angular grid increased by 1.
Total number of grid points ... 95903
Total number of batches ... 1510
Average number of points per batch ... 63
Average number of grid points per atom ... 5328
Grids setup in 1.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 23.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 578.5 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 .... 6588
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 1278
Nuclear Repulsion ENuc .... 698.9158741331 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 4.6 sec)
Making the grid ... done ( 0.5 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 3.8 sec)
promolecular density results
# of electrons = 85.998763494
EX = -74.970887385
EC = -2.928808240
EX+EC = -77.899695625
Transforming the Hamiltonian ... done ( 0.9 sec)
Diagonalizing the Hamiltonian ... done ( 0.7 sec)
Back transforming the eigenvectors ... done ( 1.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 12.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 13.7 sec
Maximum memory used throughout the entire GUESS-calculation: 288.4 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 -601.0250626372248917 0.00e+00 3.61e-04 5.98e-02 3.01e-01 0.700 68.9
2 -601.2016498883372151 -1.77e-01 2.18e-04 2.02e-02 8.00e-02 0.700 60.8
***Turning on AO-DIIS***
3 -601.2465559278841738 -4.49e-02 9.94e-05 8.91e-03 3.31e-02 0.700 59.5
4 -601.2818908903268493 -3.53e-02 1.75e-04 2.63e-02 2.59e-02 0.000 59.0
5 -601.3653962354999294 -8.35e-02 5.76e-05 5.58e-03 1.11e-02 0.000 59.7
6 -601.3664979597053843 -1.10e-03 2.99e-05 2.90e-03 4.09e-03 0.000 55.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -601.3666041861238227 -1.06e-04 1.56e-05 2.58e-03 1.77e-03 55.1
*** Restarting incremental Fock matrix formation ***
8 -601.3666239716351356 -1.98e-05 1.39e-05 2.02e-03 1.31e-04 63.2
9 -601.3666247231797115 -7.52e-07 3.91e-06 5.69e-04 2.65e-04 52.8
10 -601.3666260502450314 -1.33e-06 4.70e-06 5.32e-04 1.70e-04 49.2
11 -601.3666251463143908 9.04e-07 1.28e-06 1.41e-04 1.95e-04 51.2
12 -601.3666265426904829 -1.40e-06 2.64e-06 2.93e-04 5.40e-05 48.1
13 -601.3666273649155301 -8.22e-07 7.19e-07 4.99e-05 5.16e-05 48.1
14 -601.3666262879089572 1.08e-06 1.15e-06 1.25e-04 2.68e-05 46.5
15 -601.3666261823132118 1.06e-07 4.48e-07 4.07e-05 3.35e-05 45.7
16 -601.3666274820418494 -1.30e-06 6.73e-07 7.54e-05 7.29e-06 44.5
17 -601.3666272155030583 2.67e-07 1.63e-07 1.31e-05 1.40e-05 45.0
18 -601.3666265115102760 7.04e-07 7.29e-07 7.90e-05 2.67e-06 41.8
19 -601.3666269599063980 -4.48e-07 1.99e-07 2.38e-05 4.88e-06 44.2
20 -601.3666265797926371 3.80e-07 3.90e-07 5.16e-05 1.16e-06 40.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 20 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -601.36662613190560 Eh -16364.01783 eV
Components:
Nuclear Repulsion : 698.91587413311936 Eh 19018.46782 eV
Electronic Energy : -1300.28250026502496 Eh -35382.48564 eV
One Electron Energy: -2204.92275993655585 Eh -59998.99859 eV
Two Electron Energy: 904.64025967153088 Eh 24616.51294 eV
Virial components:
Potential Energy : -1200.10812159513034 Eh -32656.60222 eV
Kinetic Energy : 598.74149546322474 Eh 16292.58439 eV
Virial Ratio : 2.00438441412291
DFT components:
N(Alpha) : 43.000029451356 electrons
N(Beta) : 43.000029451356 electrons
N(Total) : 86.000058902712 electrons
E(X) : -76.068281154206 Eh
E(C) : -2.928778306617 Eh
E(XC) : -78.997059460824 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.8011e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.1599e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.8993e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7719e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1628e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0131e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.736262 -509.8396
1 2.0000 -18.733064 -509.7526
2 2.0000 -14.076576 -383.0431
3 2.0000 -14.054951 -382.4547
4 2.0000 -14.052884 -382.3984
5 2.0000 -14.004876 -381.0921
6 2.0000 -10.029942 -272.9286
7 2.0000 -10.005443 -272.2619
8 2.0000 -9.978506 -271.5289
9 2.0000 -9.976911 -271.4855
10 2.0000 -9.942841 -270.5585
11 2.0000 -9.920128 -269.9404
12 2.0000 -0.991111 -26.9695
13 2.0000 -0.968497 -26.3541
14 2.0000 -0.958981 -26.0952
15 2.0000 -0.893717 -24.3193
16 2.0000 -0.860887 -23.4259
17 2.0000 -0.826366 -22.4866
18 2.0000 -0.720514 -19.6062
19 2.0000 -0.664942 -18.0940
20 2.0000 -0.614211 -16.7135
21 2.0000 -0.600830 -16.3494
22 2.0000 -0.589541 -16.0422
23 2.0000 -0.558082 -15.1862
24 2.0000 -0.523587 -14.2475
25 2.0000 -0.479545 -13.0491
26 2.0000 -0.454367 -12.3640
27 2.0000 -0.446302 -12.1445
28 2.0000 -0.424678 -11.5561
29 2.0000 -0.418248 -11.3811
30 2.0000 -0.413255 -11.2452
31 2.0000 -0.391665 -10.6577
32 2.0000 -0.384768 -10.4701
33 2.0000 -0.383017 -10.4224
34 2.0000 -0.352286 -9.5862
35 2.0000 -0.352030 -9.5792
36 2.0000 -0.317678 -8.6445
37 2.0000 -0.276583 -7.5262
38 2.0000 -0.271640 -7.3917
39 2.0000 -0.255933 -6.9643
40 2.0000 -0.246845 -6.7170
41 2.0000 -0.229914 -6.2563
42 2.0000 -0.212761 -5.7895
43 0.0000 -0.080714 -2.1964
44 0.0000 -0.031411 -0.8547
45 0.0000 -0.028683 -0.7805
46 0.0000 -0.023841 -0.6488
47 0.0000 -0.011476 -0.3123
48 0.0000 0.000736 0.0200
49 0.0000 0.012558 0.3417
50 0.0000 0.026663 0.7255
51 0.0000 0.029640 0.8065
52 0.0000 0.045563 1.2398
53 0.0000 0.047237 1.2854
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.253352
1 C : 0.488448
2 N : -0.277164
3 C : 0.441247
4 C : -0.011243
5 C : 0.229448
6 N : -0.170894
7 C : 0.051623
8 N : -0.344993
9 H : 0.129348
10 O : -0.457103
11 O : -0.469950
12 H : 0.253789
13 C : -0.227131
14 H : 0.127932
15 H : 0.128250
16 H : 0.128871
17 H : 0.232873
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.490248 s : 3.490248
pz : 1.486017 p : 3.622796
px : 1.070740
py : 1.066040
dz2 : 0.010991 d : 0.131819
dxz : 0.020308
dyz : 0.019906
dx2y2 : 0.042176
dxy : 0.038438
f0 : 0.001261 f : 0.008034
f+1 : 0.000908
f-1 : 0.000932
f+2 : 0.000646
f-2 : 0.000973
f+3 : 0.002314
f-3 : 0.001000
g0 : 0.000020 g : 0.000455
g+1 : 0.000027
g-1 : 0.000031
g+2 : 0.000033
g-2 : 0.000031
g+3 : 0.000014
g-3 : 0.000070
g+4 : 0.000117
g-4 : 0.000112
1 C s : 2.954734 s : 2.954734
pz : 0.836803 p : 2.325741
px : 0.743055
py : 0.745883
dz2 : 0.015129 d : 0.209334
dxz : 0.056277
dyz : 0.039248
dx2y2 : 0.057494
dxy : 0.041186
f0 : 0.002298 f : 0.020155
f+1 : 0.001980
f-1 : 0.001476
f+2 : 0.002452
f-2 : 0.002658
f+3 : 0.006604
f-3 : 0.002688
g0 : 0.000089 g : 0.001588
g+1 : 0.000130
g-1 : 0.000095
g+2 : 0.000114
g-2 : 0.000127
g+3 : 0.000060
g-3 : 0.000225
g+4 : 0.000382
g-4 : 0.000367
2 N s : 3.464073 s : 3.464073
pz : 1.532054 p : 3.718766
px : 1.062312
py : 1.124399
dz2 : 0.009709 d : 0.087398
dxz : 0.021031
dyz : 0.006773
dx2y2 : 0.030738
dxy : 0.019147
f0 : 0.001120 f : 0.006483
f+1 : 0.001004
f-1 : 0.000817
f+2 : 0.000429
f-2 : 0.000798
f+3 : 0.001484
f-3 : 0.000831
g0 : 0.000020 g : 0.000444
g+1 : 0.000032
g-1 : 0.000014
g+2 : 0.000027
g-2 : 0.000031
g+3 : 0.000014
g-3 : 0.000067
g+4 : 0.000125
g-4 : 0.000113
3 C s : 2.989002 s : 2.989002
pz : 0.826216 p : 2.373041
px : 0.776729
py : 0.770096
dz2 : 0.010604 d : 0.178553
dxz : 0.023318
dyz : 0.056672
dx2y2 : 0.011652
dxy : 0.076306
f0 : 0.002015 f : 0.016787
f+1 : 0.001182
f-1 : 0.001653
f+2 : 0.002175
f-2 : 0.001824
f+3 : 0.005439
f-3 : 0.002498
g0 : 0.000064 g : 0.001369
g+1 : 0.000049
g-1 : 0.000148
g+2 : 0.000114
g-2 : 0.000086
g+3 : 0.000029
g-3 : 0.000202
g+4 : 0.000329
g-4 : 0.000349
4 C s : 3.198099 s : 3.198099
pz : 1.080692 p : 2.686516
px : 0.735843
py : 0.869981
dz2 : 0.012679 d : 0.111069
dxz : 0.036818
dyz : 0.021479
dx2y2 : 0.023382
dxy : 0.016711
f0 : 0.002171 f : 0.014819
f+1 : 0.001825
f-1 : 0.001029
f+2 : 0.002176
f-2 : 0.000992
f+3 : 0.003721
f-3 : 0.002905
g0 : 0.000043 g : 0.000741
g+1 : 0.000067
g-1 : 0.000039
g+2 : 0.000073
g-2 : 0.000033
g+3 : 0.000065
g-3 : 0.000080
g+4 : 0.000172
g-4 : 0.000170
5 C s : 3.061157 s : 3.061157
pz : 0.939602 p : 2.566015
px : 0.767368
py : 0.859045
dz2 : 0.009590 d : 0.125171
dxz : 0.043647
dyz : 0.028134
dx2y2 : 0.035320
dxy : 0.008480
f0 : 0.002350 f : 0.017218
f+1 : 0.002115
f-1 : 0.001146
f+2 : 0.002385
f-2 : 0.001697
f+3 : 0.005461
f-3 : 0.002065
g0 : 0.000058 g : 0.000990
g+1 : 0.000094
g-1 : 0.000056
g+2 : 0.000078
g-2 : 0.000072
g+3 : 0.000028
g-3 : 0.000149
g+4 : 0.000221
g-4 : 0.000234
6 N s : 3.401895 s : 3.401895
pz : 1.455147 p : 3.666668
px : 1.104725
py : 1.106797
dz2 : 0.008608 d : 0.094279
dxz : 0.026504
dyz : 0.010520
dx2y2 : 0.024187
dxy : 0.024459
f0 : 0.001164 f : 0.007573
f+1 : 0.000928
f-1 : 0.000877
f+2 : 0.001038
f-2 : 0.000694
f+3 : 0.000946
f-3 : 0.001926
g0 : 0.000020 g : 0.000479
g+1 : 0.000035
g-1 : 0.000032
g+2 : 0.000036
g-2 : 0.000025
g+3 : 0.000069
g-3 : 0.000014
g+4 : 0.000116
g-4 : 0.000133
7 C s : 3.082530 s : 3.082530
pz : 0.941516 p : 2.696246
px : 0.978979
py : 0.775750
dz2 : 0.007985 d : 0.153898
dxz : 0.015366
dyz : 0.039203
dx2y2 : 0.062333
dxy : 0.029011
f0 : 0.001913 f : 0.014758
f+1 : 0.001477
f-1 : 0.001255
f+2 : 0.000825
f-2 : 0.002449
f+3 : 0.003074
f-3 : 0.003764
g0 : 0.000045 g : 0.000945
g+1 : 0.000044
g-1 : 0.000092
g+2 : 0.000050
g-2 : 0.000093
g+3 : 0.000122
g-3 : 0.000038
g+4 : 0.000220
g-4 : 0.000239
8 N s : 3.673197 s : 3.673197
pz : 1.196410 p : 3.595650
px : 1.017030
py : 1.382209
dz2 : 0.008175 d : 0.069617
dxz : 0.014501
dyz : 0.014046
dx2y2 : 0.012642
dxy : 0.020253
f0 : 0.000904 f : 0.006145
f+1 : 0.000688
f-1 : 0.000547
f+2 : 0.000380
f-2 : 0.001192
f+3 : 0.001241
f-3 : 0.001193
g0 : 0.000025 g : 0.000384
g+1 : 0.000027
g-1 : 0.000035
g+2 : 0.000014
g-2 : 0.000046
g+3 : 0.000030
g-3 : 0.000047
g+4 : 0.000077
g-4 : 0.000083
9 H s : 0.828527 s : 0.828527
pz : 0.016622 p : 0.038565
px : 0.015291
py : 0.006652
dz2 : 0.000347 d : 0.003542
dxz : 0.001254
dyz : 0.000097
dx2y2 : 0.000632
dxy : 0.001211
f0 : 0.000004 f : 0.000019
f+1 : 0.000003
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000003
10 O s : 3.887019 s : 3.887019
pz : 1.468105 p : 4.529410
px : 1.387476
py : 1.673829
dz2 : 0.004823 d : 0.037483
dxz : 0.011408
dyz : 0.003292
dx2y2 : 0.008885
dxy : 0.009074
f0 : 0.000321 f : 0.002981
f+1 : 0.000401
f-1 : 0.000129
f+2 : 0.000346
f-2 : 0.000458
f+3 : 0.000813
f-3 : 0.000513
g0 : 0.000020 g : 0.000211
g+1 : 0.000026
g-1 : 0.000007
g+2 : 0.000016
g-2 : 0.000022
g+3 : 0.000011
g-3 : 0.000033
g+4 : 0.000044
g-4 : 0.000032
11 O s : 3.907075 s : 3.907075
pz : 1.451882 p : 4.522447
px : 1.780019
py : 1.290547
dz2 : 0.003995 d : 0.037258
dxz : 0.000582
dyz : 0.014018
dx2y2 : 0.010214
dxy : 0.008450
f0 : 0.000375 f : 0.002959
f+1 : 0.000050
f-1 : 0.000286
f+2 : 0.000776
f-2 : 0.000054
f+3 : 0.000917
f-3 : 0.000501
g0 : 0.000011 g : 0.000211
g+1 : 0.000001
g-1 : 0.000045
g+2 : 0.000021
g-2 : 0.000007
g+3 : 0.000004
g-3 : 0.000039
g+4 : 0.000032
g-4 : 0.000051
12 H s : 0.679764 s : 0.679764
pz : 0.027195 p : 0.060110
px : 0.014118
py : 0.018797
dz2 : 0.000641 d : 0.006243
dxz : 0.000464
dyz : 0.002070
dx2y2 : 0.001577
dxy : 0.001492
f0 : 0.000016 f : 0.000094
f+1 : 0.000005
f-1 : 0.000015
f+2 : 0.000013
f-2 : 0.000015
f+3 : 0.000009
f-3 : 0.000020
13 C s : 3.293146 s : 3.293146
pz : 1.057989 p : 2.837000
px : 0.836816
py : 0.942195
dz2 : 0.009507 d : 0.089055
dxz : 0.014918
dyz : 0.030286
dx2y2 : 0.012896
dxy : 0.021449
f0 : 0.000858 f : 0.007349
f+1 : 0.000696
f-1 : 0.001066
f+2 : 0.000619
f-2 : 0.001296
f+3 : 0.001498
f-3 : 0.001316
g0 : 0.000051 g : 0.000582
g+1 : 0.000036
g-1 : 0.000092
g+2 : 0.000056
g-2 : 0.000091
g+3 : 0.000016
g-3 : 0.000063
g+4 : 0.000090
g-4 : 0.000084
14 H s : 0.822931 s : 0.822931
pz : 0.014973 p : 0.044448
px : 0.009374
py : 0.020101
dz2 : 0.000404 d : 0.004653
dxz : 0.000944
dyz : 0.000857
dx2y2 : 0.001575
dxy : 0.000873
f0 : 0.000005 f : 0.000036
f+1 : 0.000004
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000009
f+3 : 0.000012
f-3 : 0.000002
15 H s : 0.828898 s : 0.828898
pz : 0.014078 p : 0.038547
px : 0.012954
py : 0.011515
dz2 : 0.001566 d : 0.004271
dxz : 0.000767
dyz : 0.000467
dx2y2 : 0.000423
dxy : 0.001048
f0 : 0.000010 f : 0.000034
f+1 : 0.000001
f-1 : 0.000005
f+2 : 0.000002
f-2 : 0.000009
f+3 : 0.000005
f-3 : 0.000001
16 H s : 0.828376 s : 0.828376
pz : 0.013327 p : 0.038455
px : 0.013192
py : 0.011936
dz2 : 0.001407 d : 0.004264
dxz : 0.000984
dyz : 0.000774
dx2y2 : 0.000374
dxy : 0.000725
f0 : 0.000011 f : 0.000033
f+1 : 0.000004
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000001
17 H s : 0.697141 s : 0.697141
pz : 0.027414 p : 0.063252
px : 0.013165
py : 0.022673
dz2 : 0.000627 d : 0.006633
dxz : 0.000144
dyz : 0.002668
dx2y2 : 0.001373
dxy : 0.001820
f0 : 0.000019 f : 0.000101
f+1 : 0.000002
f-1 : 0.000015
f+2 : 0.000030
f-2 : 0.000002
f+3 : 0.000024
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.232724
1 C : -0.556019
2 N : 0.464684
3 C : -0.498157
4 C : -0.124784
5 C : -0.288738
6 N : 0.464367
7 C : -0.071139
8 N : 0.223968
9 H : -0.077105
10 O : 0.224807
11 O : 0.217142
12 H : -0.135367
13 C : 0.266992
14 H : -0.080221
15 H : -0.062449
16 H : -0.062638
17 H : -0.138068
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.759792 s : 2.759792
pz : 1.225944 p : 3.430816
px : 1.101102
py : 1.103770
dz2 : 0.049073 d : 0.529864
dxz : 0.078337
dyz : 0.082244
dx2y2 : 0.169293
dxy : 0.150918
f0 : 0.004010 f : 0.044227
f+1 : 0.002994
f-1 : 0.003417
f+2 : 0.004582
f-2 : 0.006726
f+3 : 0.016637
f-3 : 0.005861
g0 : 0.000154 g : 0.002577
g+1 : 0.000244
g-1 : 0.000296
g+2 : 0.000250
g-2 : 0.000276
g+3 : 0.000159
g-3 : 0.000262
g+4 : 0.000466
g-4 : 0.000470
1 C s : 2.577184 s : 2.577184
pz : 0.750730 p : 2.584587
px : 0.950042
py : 0.883814
dz2 : 0.105544 d : 1.196973
dxz : 0.213750
dyz : 0.165739
dx2y2 : 0.365932
dxy : 0.346008
f0 : 0.009876 f : 0.183249
f+1 : 0.013996
f-1 : 0.010287
f+2 : 0.024249
f-2 : 0.027385
f+3 : 0.064699
f-3 : 0.032758
g0 : 0.001239 g : 0.014026
g+1 : 0.001833
g-1 : 0.001224
g+2 : 0.001447
g-2 : 0.001522
g+3 : 0.000719
g-3 : 0.001194
g+4 : 0.002761
g-4 : 0.002088
2 N s : 2.710541 s : 2.710541
pz : 1.208186 p : 3.376745
px : 1.095356
py : 1.073203
dz2 : 0.040229 d : 0.409775
dxz : 0.086728
dyz : 0.025940
dx2y2 : 0.140713
dxy : 0.116165
f0 : 0.003142 f : 0.035969
f+1 : 0.003701
f-1 : 0.002439
f+2 : 0.002876
f-2 : 0.006055
f+3 : 0.012119
f-3 : 0.005635
g0 : 0.000169 g : 0.002286
g+1 : 0.000308
g-1 : 0.000149
g+2 : 0.000266
g-2 : 0.000268
g+3 : 0.000115
g-3 : 0.000288
g+4 : 0.000477
g-4 : 0.000245
3 C s : 2.590634 s : 2.590634
pz : 0.739110 p : 2.622212
px : 0.889232
py : 0.993870
dz2 : 0.092585 d : 1.115275
dxz : 0.114789
dyz : 0.227399
dx2y2 : 0.279600
dxy : 0.400903
f0 : 0.008951 f : 0.157543
f+1 : 0.007357
f-1 : 0.014177
f+2 : 0.025567
f-2 : 0.015349
f+3 : 0.058066
f-3 : 0.028077
g0 : 0.000794 g : 0.012493
g+1 : 0.000570
g-1 : 0.002263
g+2 : 0.001251
g-2 : 0.001292
g+3 : 0.000323
g-3 : 0.001110
g+4 : 0.001919
g-4 : 0.002970
4 C s : 2.568270 s : 2.568270
pz : 0.877235 p : 2.728672
px : 0.881510
py : 0.969927
dz2 : 0.075902 d : 0.723702
dxz : 0.131581
dyz : 0.092107
dx2y2 : 0.221026
dxy : 0.203086
f0 : 0.006880 f : 0.098377
f+1 : 0.009552
f-1 : 0.005087
f+2 : 0.019489
f-2 : 0.007186
f+3 : 0.028680
f-3 : 0.021503
g0 : 0.000439 g : 0.005762
g+1 : 0.000706
g-1 : 0.000413
g+2 : 0.000731
g-2 : 0.000379
g+3 : 0.000513
g-3 : 0.000355
g+4 : 0.000968
g-4 : 0.001258
5 C s : 2.563805 s : 2.563805
pz : 0.795572 p : 2.655682
px : 0.902557
py : 0.957553
dz2 : 0.088085 d : 0.932648
dxz : 0.176135
dyz : 0.130781
dx2y2 : 0.260906
dxy : 0.276741
f0 : 0.007469 f : 0.128808
f+1 : 0.011727
f-1 : 0.006602
f+2 : 0.020230
f-2 : 0.016352
f+3 : 0.046620
f-3 : 0.019809
g0 : 0.000605 g : 0.007795
g+1 : 0.001066
g-1 : 0.000642
g+2 : 0.000854
g-2 : 0.000809
g+3 : 0.000359
g-3 : 0.000631
g+4 : 0.001607
g-4 : 0.001222
6 N s : 2.709373 s : 2.709373
pz : 1.150520 p : 3.321264
px : 1.078128
py : 1.092615
dz2 : 0.038778 d : 0.458888
dxz : 0.097330
dyz : 0.047361
dx2y2 : 0.130933
dxy : 0.144486
f0 : 0.002517 f : 0.043535
f+1 : 0.003407
f-1 : 0.002667
f+2 : 0.007909
f-2 : 0.005061
f+3 : 0.006252
f-3 : 0.015723
g0 : 0.000140 g : 0.002573
g+1 : 0.000325
g-1 : 0.000285
g+2 : 0.000365
g-2 : 0.000224
g+3 : 0.000164
g-3 : 0.000162
g+4 : 0.000551
g-4 : 0.000358
7 C s : 2.597329 s : 2.597329
pz : 0.784283 p : 2.620257
px : 0.945647
py : 0.890328
dz2 : 0.064175 d : 0.737353
dxz : 0.052182
dyz : 0.160320
dx2y2 : 0.275717
dxy : 0.184959
f0 : 0.006476 f : 0.109533
f+1 : 0.006441
f-1 : 0.008111
f+2 : 0.006881
f-2 : 0.022690
f+3 : 0.025807
f-3 : 0.033127
g0 : 0.000437 g : 0.006667
g+1 : 0.000389
g-1 : 0.001165
g+2 : 0.000537
g-2 : 0.000941
g+3 : 0.000527
g-3 : 0.000276
g+4 : 0.001073
g-4 : 0.001321
8 N s : 2.923277 s : 2.923277
pz : 1.043597 p : 3.458254
px : 1.084181
py : 1.330476
dz2 : 0.036101 d : 0.347879
dxz : 0.078332
dyz : 0.027904
dx2y2 : 0.098554
dxy : 0.106988
f0 : 0.002642 f : 0.044143
f+1 : 0.002758
f-1 : 0.002890
f+2 : 0.002506
f-2 : 0.009277
f+3 : 0.013149
f-3 : 0.010919
g0 : 0.000188 g : 0.002479
g+1 : 0.000323
g-1 : 0.000127
g+2 : 0.000131
g-2 : 0.000266
g+3 : 0.000204
g-3 : 0.000199
g+4 : 0.000512
g-4 : 0.000529
9 H s : 0.808092 s : 0.808092
pz : 0.066158 p : 0.211718
px : 0.105994
py : 0.039566
dz2 : 0.005267 d : 0.055694
dxz : 0.019067
dyz : 0.000939
dx2y2 : 0.013668
dxy : 0.016755
f0 : 0.000185 f : 0.001601
f+1 : 0.000229
f-1 : 0.000027
f+2 : 0.000342
f-2 : 0.000064
f+3 : 0.000327
f-3 : 0.000427
10 O s : 3.275136 s : 3.275136
pz : 1.349338 p : 4.335576
px : 1.464418
py : 1.521820
dz2 : 0.016929 d : 0.145820
dxz : 0.032584
dyz : 0.008979
dx2y2 : 0.044149
dxy : 0.043179
f0 : 0.001514 f : 0.017031
f+1 : 0.002139
f-1 : 0.000700
f+2 : 0.001666
f-2 : 0.002163
f+3 : 0.005436
f-3 : 0.003413
g0 : 0.000113 g : 0.001631
g+1 : 0.000162
g-1 : 0.000047
g+2 : 0.000105
g-2 : 0.000138
g+3 : 0.000111
g-3 : 0.000213
g+4 : 0.000464
g-4 : 0.000278
11 O s : 3.279772 s : 3.279772
pz : 1.325540 p : 4.338929
px : 1.552244
py : 1.461145
dz2 : 0.015054 d : 0.145587
dxz : 0.001595
dyz : 0.036667
dx2y2 : 0.042388
dxy : 0.049883
f0 : 0.001607 f : 0.016974
f+1 : 0.000368
f-1 : 0.002041
f+2 : 0.003019
f-2 : 0.000291
f+3 : 0.006330
f-3 : 0.003317
g0 : 0.000073 g : 0.001596
g+1 : 0.000006
g-1 : 0.000234
g+2 : 0.000149
g-2 : 0.000068
g+3 : 0.000044
g-3 : 0.000203
g+4 : 0.000266
g-4 : 0.000552
12 H s : 0.703404 s : 0.703404
pz : 0.105626 p : 0.318496
px : 0.077249
py : 0.135621
dz2 : 0.010076 d : 0.108554
dxz : 0.007667
dyz : 0.034049
dx2y2 : 0.028851
dxy : 0.027911
f0 : 0.000617 f : 0.004912
f+1 : 0.000196
f-1 : 0.000631
f+2 : 0.000568
f-2 : 0.000704
f+3 : 0.000900
f-3 : 0.001296
13 C s : 2.535526 s : 2.535526
pz : 0.946646 p : 2.682974
px : 0.838768
py : 0.897560
dz2 : 0.064498 d : 0.453438
dxz : 0.063922
dyz : 0.115332
dx2y2 : 0.080588
dxy : 0.129098
f0 : 0.006341 f : 0.058984
f+1 : 0.007297
f-1 : 0.006139
f+2 : 0.005797
f-2 : 0.009051
f+3 : 0.011406
f-3 : 0.012953
g0 : 0.000129 g : 0.002086
g+1 : 0.000312
g-1 : 0.000102
g+2 : 0.000141
g-2 : 0.000197
g+3 : 0.000038
g-3 : 0.000313
g+4 : 0.000415
g-4 : 0.000439
14 H s : 0.762622 s : 0.762622
pz : 0.069115 p : 0.254186
px : 0.080992
py : 0.104079
dz2 : 0.006058 d : 0.061771
dxz : 0.012704
dyz : 0.009900
dx2y2 : 0.019402
dxy : 0.013706
f0 : 0.000188 f : 0.001643
f+1 : 0.000181
f-1 : 0.000122
f+2 : 0.000066
f-2 : 0.000361
f+3 : 0.000447
f-3 : 0.000278
15 H s : 0.775767 s : 0.775767
pz : 0.090816 p : 0.225755
px : 0.054355
py : 0.080584
dz2 : 0.019760 d : 0.059318
dxz : 0.009316
dyz : 0.012429
dx2y2 : 0.007085
dxy : 0.010728
f0 : 0.000372 f : 0.001609
f+1 : 0.000074
f-1 : 0.000379
f+2 : 0.000252
f-2 : 0.000316
f+3 : 0.000141
f-3 : 0.000075
16 H s : 0.775638 s : 0.775638
pz : 0.099033 p : 0.226031
px : 0.054995
py : 0.072003
dz2 : 0.018768 d : 0.059359
dxz : 0.013617
dyz : 0.014842
dx2y2 : 0.005035
dxy : 0.007096
f0 : 0.000438 f : 0.001610
f+1 : 0.000221
f-1 : 0.000305
f+2 : 0.000241
f-2 : 0.000307
f+3 : 0.000057
f-3 : 0.000041
17 H s : 0.697416 s : 0.697416
pz : 0.107047 p : 0.322432
px : 0.061592
py : 0.153793
dz2 : 0.009430 d : 0.113179
dxz : 0.001083
dyz : 0.043577
dx2y2 : 0.026079
dxy : 0.033010
f0 : 0.000711 f : 0.005041
f+1 : 0.000084
f-1 : 0.000664
f+2 : 0.001239
f-2 : 0.000102
f+3 : 0.001310
f-3 : 0.000931
*****************************
* 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 7.2534 7.0000 -0.2534 3.2814 3.2814 0.0000
1 C 5.5116 6.0000 0.4884 4.1083 4.1083 -0.0000
2 N 7.2772 7.0000 -0.2772 3.2531 3.2531 -0.0000
3 C 5.5588 6.0000 0.4412 4.0202 4.0202 -0.0000
4 C 6.0112 6.0000 -0.0112 3.7701 3.7701 -0.0000
5 C 5.7706 6.0000 0.2294 3.9836 3.9836 0.0000
6 N 7.1709 7.0000 -0.1709 3.4139 3.4139 -0.0000
7 C 5.9484 6.0000 0.0516 4.0988 4.0988 -0.0000
8 N 7.3450 7.0000 -0.3450 3.0372 3.0372 -0.0000
9 H 0.8707 1.0000 0.1293 1.0214 1.0214 -0.0000
10 O 8.4571 8.0000 -0.4571 2.0377 2.0377 -0.0000
11 O 8.4699 8.0000 -0.4699 2.0199 2.0199 -0.0000
12 H 0.7462 1.0000 0.2538 0.9873 0.9873 -0.0000
13 C 6.2271 6.0000 -0.2271 3.8889 3.8889 0.0000
14 H 0.8721 1.0000 0.1279 1.0136 1.0136 -0.0000
15 H 0.8717 1.0000 0.1283 0.9994 0.9994 0.0000
16 H 0.8711 1.0000 0.1289 0.9991 0.9991 -0.0000
17 H 0.7671 1.0000 0.2329 1.0217 1.0217 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.1074 B( 0-N , 3-C ) : 1.0647 B( 0-N , 13-C ) : 0.9561
B( 1-C , 2-N ) : 1.1094 B( 1-C , 10-O ) : 1.8071 B( 2-N , 5-C ) : 1.1110
B( 2-N , 17-H ) : 0.9470 B( 3-C , 4-C ) : 1.1132 B( 3-C , 11-O ) : 1.7854
B( 4-C , 5-C ) : 1.4255 B( 4-C , 6-N ) : 1.0970 B( 5-C , 8-N ) : 1.2955
B( 6-N , 7-C ) : 1.3133 B( 6-N , 12-H ) : 0.9262 B( 7-C , 8-N ) : 1.5749
B( 7-C , 9-H ) : 0.9681 B( 13-C , 14-H ) : 0.9642 B( 13-C , 15-H ) : 0.9612
B( 13-C , 16-H ) : 0.9609
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 18 min 9 sec
Total time .... 1089.186 sec
Sum of individual times .... 1045.825 sec ( 96.0%)
SCF preparation .... 6.053 sec ( 0.6%)
Fock matrix formation .... 1013.188 sec ( 93.0%)
Startup .... 1.130 sec ( 0.1% of F)
Split-RI-J .... 880.234 sec ( 86.9% of F)
XC integration .... 169.374 sec ( 16.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 23.381 sec ( 13.8% of XC)
Density eval. .... 55.234 sec ( 32.6% of XC)
XC-Functional eval. .... 1.073 sec ( 0.6% of XC)
XC-Potential eval. .... 87.282 sec ( 51.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.111 sec ( 0.1%)
Total Energy calculation .... 0.272 sec ( 0.0%)
Population analysis .... 0.684 sec ( 0.1%)
Orbital Transformation .... 2.298 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 11.232 sec ( 1.0%)
SOSCF solution .... 10.986 sec ( 1.0%)
Finished LeanSCF after 1089.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 624.7 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1278
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 ( 6 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 6 nuclei)
Geometric perturbations ... NO ( 18 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.3595, 0.1164, -0.1579)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 5.1 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec)
Property integrals calculated in 8.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 329.8 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -601.366626131906
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1278
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 ... 0.359494 0.116394 -0.157859
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 54 perturbations)
Nucleus-orbit perturbations ... YES ( 9 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 9
Total number of triplet perturbations ... 21
Total number of SOC perturbations ... 0
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1278
Dimension of the CPSCF-problem ... 53105
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 9
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.7447e-17 ( 0.9 sec 9/ 9 done)
CP-SCF equations solved in 0.9 sec
Response densities calculated in 0.4 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1278
Dimension of the CPSCF-problem ... 53105
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 21
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5503e-01 ( 67.7 sec 0/ 21 done)
ITERATION 1: ||err||_max = 6.1710e-02 ( 70.2 sec 0/ 21 done)
ITERATION 2: ||err||_max = 1.2992e-02 ( 70.7 sec 0/ 21 done)
ITERATION 3: ||err||_max = 1.1942e-03 ( 71.4 sec 12/ 21 done)
ITERATION 4: ||err||_max = 1.8020e-04 ( 31.2 sec 20/ 21 done)
ITERATION 5: ||err||_max = 1.7771e-05 ( 3.7 sec 21/ 21 done)
CP-SCF equations solved in 315.0 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 817.1 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1278
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.359494 0.116394 -0.157859
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 6 nuclei, 6 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 : -601.3666261319056048 Eh
Basis : AO
X Y Z
Electronic contribution: -3.404045956 -2.688325328 0.336738298
Nuclear contribution : 2.069527950 2.846171248 -0.079125447
-----------------------------------------
Total Dipole Moment : -1.334518006 0.157845920 0.257612851
-----------------------------------------
Magnitude (a.u.) : 1.368290183
Magnitude (Debye) : 3.477917250
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.056897 0.029458 0.019481
Rotational constants in MHz : 1705.716645 883.138058 584.037836
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.311519 0.390047 0.000175
x,y,z [Debye]: 3.333616 0.991421 0.000445
Dipole moment calculation done in 0.6 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 6
----
Number of nuclear pairs to calculate DSO terms: 6
Number of nuclear pairs to calculate PSO terms: 6
Number of nuclear pairs to calculate FC terms: 6
Number of nuclear pairs to calculate SD terms: 6
Number of nuclear pairs to calculate SD/FC terms: 6
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 7.0 sec)
Processing PSO nuclear pairs ... done ( 1.6 sec)
Processing SD/FC nuclear pairs ... done ( 2.3 sec)
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5878
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0508 -0.6963 0.0776
7.4770 2.3139 -0.8811
0.9232 0.5952 -2.3275
Paramagnetic contribution to J (Hz):
2.6464 1.6300 0.0277
-6.9313 -1.9557 0.8565
-0.8581 -0.6900 1.9496
Fermi-contact contribution to J (Hz):
1.1537 0.0000 0.0000
0.0000 1.1537 0.0000
0.0000 0.0000 1.1537
Spin-dipolar contribution to J (Hz):
0.0631 -0.2703 -0.0474
0.2539 0.0089 -0.0404
0.0071 0.0542 -0.0375
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0224 -0.3014 0.0539
-0.3014 -0.5014 -0.0480
0.0539 -0.0480 0.4791
Total spin-spin coupling tensor J (Hz):
0.8349 0.3619 0.1118
0.4982 1.0195 -0.1130
0.1261 -0.0885 1.2174
Diagonalized JT*J matrix:
J[9,12](DSO) -4.196 -2.222 3.354 iso= -1.021
J[9,12](PSO) 3.367 1.866 -2.592 iso= 0.880
J[9,12](FC) 1.154 1.154 1.154 iso= 1.154
J[9,12](SD) 0.052 -0.042 0.024 iso= 0.012
J[9,12](SD/FC) 0.081 0.494 -0.575 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) 0.457 1.249 1.366 iso= 1.024
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9027
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0063 -0.1335 -0.3701
-2.6524 -1.8398 0.4935
-0.6376 0.0397 -1.8591
Paramagnetic contribution to J (Hz):
0.0969 0.0744 0.3401
2.5987 1.7800 -0.4859
0.6083 -0.0311 1.8248
Fermi-contact contribution to J (Hz):
0.0063 0.0000 0.0000
0.0000 0.0063 0.0000
0.0000 0.0000 0.0063
Spin-dipolar contribution to J (Hz):
0.0185 0.0051 -0.0010
0.0020 0.0185 0.0006
-0.0013 -0.0000 0.0100
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0625 0.0553 0.0305
0.0553 -0.0048 -0.0185
0.0305 -0.0185 0.0674
Total spin-spin coupling tensor J (Hz):
0.0529 0.0014 -0.0005
0.0036 -0.0398 -0.0102
-0.0000 -0.0099 0.0494
Diagonalized JT*J matrix:
J[9,17](DSO) -1.971 -1.977 0.243 iso= -1.235
J[9,17](PSO) 1.906 1.936 -0.141 iso= 1.234
J[9,17](FC) 0.006 0.006 0.006 iso= 0.006
J[9,17](SD) 0.019 0.010 0.018 iso= 0.016
J[9,17](SD/FC) -0.000 0.075 -0.074 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,17](Total) -0.040 0.050 0.052 iso= 0.021
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8176
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9853 -3.2259 0.5086
-9.1307 1.8410 -0.2047
7.1633 -6.0098 -5.2989
Paramagnetic contribution to J (Hz):
3.0555 1.9569 -0.3373
7.3368 -0.8933 -0.6614
-6.5796 4.8543 4.8025
Fermi-contact contribution to J (Hz):
-11.9199 0.0000 0.0000
0.0000 -11.9199 0.0000
0.0000 0.0000 -11.9199
Spin-dipolar contribution to J (Hz):
0.3934 -0.0242 -0.7567
-0.5072 0.2596 0.1411
-0.0031 -0.6479 0.5710
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4158 2.2499 2.2655
2.2499 0.9659 1.8044
2.2655 1.8044 -1.3812
Total spin-spin coupling tensor J (Hz):
-11.0406 0.9567 1.6800
-0.0512 -9.7467 1.0794
2.8461 0.0009 -13.2265
Diagonalized JT*J matrix:
J[14,15](DSO) -6.082 7.781 -8.142 iso= -2.148
J[14,15](PSO) 4.815 -5.321 7.470 iso= 2.322
J[14,15](FC) -11.920 -11.920 -11.920 iso= -11.920
J[14,15](SD) -0.190 0.547 0.868 iso= 0.408
J[14,15](SD/FC) 4.370 -1.443 -2.926 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) -9.006 -10.357 -14.651 iso= -11.338
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8179
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.9914 -0.6937 -0.3973
-6.8505 0.0928 3.7877
-8.2285 7.4801 -0.5525
Paramagnetic contribution to J (Hz):
5.6871 -0.0158 0.0401
5.6361 0.3370 -2.2425
7.3572 -5.8249 0.9480
Fermi-contact contribution to J (Hz):
-11.9579 0.0000 0.0000
0.0000 -11.9579 0.0000
0.0000 0.0000 -11.9579
Spin-dipolar contribution to J (Hz):
0.6444 0.0445 0.7505
-0.5270 0.1541 -0.0162
-0.1075 0.5904 0.4239
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1303 1.9944 -2.0721
1.9944 1.7280 -2.1065
-2.0721 -2.1065 -0.5971
Total spin-spin coupling tensor J (Hz):
-12.7481 1.3294 -1.6789
0.2530 -9.6460 -0.5774
-3.0510 0.1392 -11.7356
Diagonalized JT*J matrix:
J[14,16](DSO) -6.079 7.773 -8.145 iso= -2.150
J[14,16](PSO) 4.813 -5.314 7.474 iso= 2.324
J[14,16](FC) -11.958 -11.958 -11.958 iso= -11.958
J[14,16](SD) -0.191 0.545 0.869 iso= 0.407
J[14,16](SD/FC) 4.377 -1.437 -2.939 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -9.038 -10.392 -14.700 iso= -11.377
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4515
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1811 0.6149 -0.0811
3.3566 -0.4679 -0.4279
0.2021 0.0560 -2.0602
Paramagnetic contribution to J (Hz):
1.1881 -0.5055 0.0800
-3.2252 0.4948 0.4138
-0.2011 -0.0661 1.9956
Fermi-contact contribution to J (Hz):
0.1984 0.0000 0.0000
0.0000 0.1984 0.0000
0.0000 0.0000 0.1984
Spin-dipolar contribution to J (Hz):
0.0092 -0.0126 0.0005
0.0039 0.0324 0.0005
0.0024 0.0035 0.0202
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0813 0.0010 0.0248
0.0010 0.0279 -0.0028
0.0248 -0.0028 0.0534
Total spin-spin coupling tensor J (Hz):
0.1333 0.0978 0.0242
0.1363 0.2856 -0.0164
0.0283 -0.0095 0.2075
Diagonalized JT*J matrix:
J[14,17](DSO) -2.780 -2.030 1.101 iso= -1.236
J[14,17](PSO) 2.684 1.966 -0.972 iso= 1.226
J[14,17](FC) 0.198 0.198 0.198 iso= 0.198
J[14,17](SD) 0.019 0.020 0.022 iso= 0.021
J[14,17](SD/FC) -0.057 0.058 -0.001 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 0.065 0.213 0.348 iso= 0.209
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7873
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6873 -1.7617 3.0660
0.1941 -7.9664 3.7590
1.7239 -6.6749 7.8483
Paramagnetic contribution to J (Hz):
4.4621 1.7336 -2.2527
-0.0936 7.3154 -3.7915
-1.1827 6.0561 -5.3727
Fermi-contact contribution to J (Hz):
-14.6372 0.0000 0.0000
0.0000 -14.6372 0.0000
0.0000 0.0000 -14.6372
Spin-dipolar contribution to J (Hz):
-0.1805 -0.0356 0.1142
0.1163 0.9103 0.4705
0.1951 -0.4405 0.6570
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.9528 0.2717 -0.9101
0.2717 -2.6637 -0.1711
-0.9101 -0.1711 -1.2885
Total spin-spin coupling tensor J (Hz):
-12.0901 0.2080 0.0174
0.4885 -17.0416 0.2669
-0.1738 -1.2303 -12.7930
Diagonalized JT*J matrix:
J[15,16](DSO) -6.200 8.400 -8.006 iso= -1.935
J[15,16](PSO) 4.875 -5.777 7.306 iso= 2.135
J[15,16](FC) -14.637 -14.637 -14.637 iso= -14.637
J[15,16](SD) -0.194 0.683 0.898 iso= 0.462
J[15,16](SD/FC) 4.108 -1.431 -2.677 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) -12.048 -12.761 -17.115 iso= -13.975
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
9 H 12 H 14 H 15 H 16 H 17 H
9 H 0.000 1.024 0.000 0.000 0.000 0.021
12 H 1.024 0.000 0.000 0.000 0.000 0.000
14 H 0.000 0.000 0.000 -11.338 -11.377 0.209
15 H 0.000 0.000 -11.338 0.000 -13.975 0.000
16 H 0.000 0.000 -11.377 -13.975 0.000 0.000
17 H 0.021 0.000 0.209 0.000 0.000 0.000
NMR spin-spin coupling calculation done in 10.9 sec
Maximum memory used throughout the entire PROP-calculation: 334.0 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 ... 1470.868 sec (= 24.514 min)
Startup calculation ... 23.228 sec (= 0.387 min) 1.6 %
SCF iterations ... 1103.153 sec (= 18.386 min) 75.0 %
Property integrals ... 9.778 sec (= 0.163 min) 0.7 %
SCF Response ... 321.215 sec (= 5.354 min) 21.8 %
Property calculations ... 13.494 sec (= 0.225 min) 0.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 24 minutes 31 seconds 699 msec
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