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*****************
* O R C A *
*****************
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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 11:02:21 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 17626
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-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 1.492144 0.633965 -0.172402
C 1.694399 -0.749938 -0.325851
N 0.519691 -1.501989 -0.260023
C 0.299834 1.372532 0.029334
C -0.826532 0.469549 0.090559
C -0.708697 -0.914800 -0.058410
N -2.183261 0.695608 0.261678
C -2.775851 -0.534745 0.209720
N -1.913774 -1.536828 0.014788
H 2.350254 1.189629 -0.230906
O 2.797852 -1.242797 -0.501434
O 0.299506 2.598192 0.123719
C -2.810243 1.984654 0.502482
H -3.900317 1.891443 0.342635
H -3.862411 -0.651601 0.319703
H -2.388567 2.738450 -0.187437
H -2.618388 2.327565 1.539096
H 0.608340 -2.513636 -0.368265
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.819744 1.198020 -0.325793
1 C 6.0000 0 12.011 3.201950 -1.417177 -0.615769
2 N 7.0000 0 14.007 0.982074 -2.838348 -0.491372
3 C 6.0000 0 12.011 0.566604 2.593710 0.055433
4 C 6.0000 0 12.011 -1.561919 0.887319 0.171132
5 C 6.0000 0 12.011 -1.339243 -1.728721 -0.110379
6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500
7 C 6.0000 0 12.011 -5.245598 -1.010522 0.396313
8 N 7.0000 0 14.007 -3.616509 -2.904184 0.027945
9 H 1.0000 0 1.008 4.441336 2.248073 -0.436349
10 O 8.0000 0 15.999 5.287174 -2.348546 -0.947573
11 O 8.0000 0 15.999 0.565984 4.909871 0.233795
12 C 6.0000 0 12.011 -5.310590 3.750453 0.949553
13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486
14 H 1.0000 0 1.008 -7.298899 -1.231347 0.604151
15 H 1.0000 0 1.008 -4.513737 5.174921 -0.354205
16 H 1.0000 0 1.008 -4.948036 4.398460 2.908470
17 H 1.0000 0 1.008 1.149596 -4.750084 -0.695920
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406997226022 0.00000000 0.00000000
N 2 1 0 1.396371339383 113.80740045 0.00000000
C 1 2 3 1.416962160146 130.47854197 359.67857311
C 4 1 2 1.444931543316 109.64775229 0.92833657
C 3 2 1 1.376363252210 121.86698983 359.81636330
N 5 4 1 1.386036782731 131.78615997 180.48234232
C 7 5 4 1.366612983428 105.83816693 178.78267663
N 8 7 5 1.336168244437 113.63899287 359.79766998
H 1 2 3 1.023981430990 114.01956037 180.66701232
O 2 1 3 1.221207560974 122.85589793 179.93768785
O 4 1 2 1.229288847834 122.06289684 181.18420277
C 7 5 4 1.453524194796 125.96755114 356.43000634
H 13 7 5 1.105667526613 109.05982732 165.81559894
H 8 7 5 1.098346128789 121.39559202 179.91912110
H 13 7 5 1.105444383564 109.68173976 45.19404576
H 13 7 5 1.108586884255 110.76785595 286.25012171
H 3 2 1 1.021275980514 117.09568461 179.81639307
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.658839428369 0.00000000 0.00000000
N 2 1 0 2.638759412690 113.80740045 0.00000000
C 1 2 3 2.677670424805 130.47854197 359.67857311
C 4 1 2 2.730524899132 109.64775229 0.92833657
C 3 2 1 2.600949607470 121.86698983 359.81636330
N 5 4 1 2.619229930903 131.78615997 180.48234232
C 7 5 4 2.582524269739 105.83816693 178.78267663
N 8 7 5 2.524992050828 113.63899287 359.79766998
H 1 2 3 1.935044470792 114.01956037 180.66701232
O 2 1 3 2.307747842914 122.85589793 179.93768785
O 4 1 2 2.323019261890 122.06289684 181.18420277
C 7 5 4 2.746762657192 125.96755114 356.43000634
H 13 7 5 2.089408820468 109.05982732 165.81559894
H 8 7 5 2.075573383663 121.39559202 179.91912110
H 13 7 5 2.088987141217 109.68173976 45.19404576
H 13 7 5 2.094925606899 110.76785595 286.25012171
H 3 2 1 1.929931910323 117.09568461 179.81639307
---------------------
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 12C basis set group => 2
Atom 13H basis set group => 3
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 12C basis set group => 2
Atom 13H basis set group => 3
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 12C basis set group => 2
Atom 13H basis set group => 3
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 12C basis set group => 2
Atom 13H basis set group => 3
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 12C basis set group => 2
Atom 13H basis set group => 3
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 ... 50605
Total number of primitive shell pairs ... 146388
Primitive shell pairs kept ... 75966
la=0 lb=0: 6634 shell pairs
la=1 lb=0: 11259 shell pairs
la=1 lb=1: 4817 shell pairs
la=2 lb=0: 7096 shell pairs
la=2 lb=1: 6105 shell pairs
la=2 lb=2: 1974 shell pairs
la=3 lb=0: 3694 shell pairs
la=3 lb=1: 3213 shell pairs
la=3 lb=2: 2039 shell pairs
la=3 lb=3: 565 shell pairs
la=4 lb=0: 1175 shell pairs
la=4 lb=1: 983 shell pairs
la=4 lb=2: 642 shell pairs
la=4 lb=3: 347 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 = 70.22
MB left = 4025.78
MB needed = 24.94
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 5.6 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 5.5 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573555443 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.050e-06
Time for diagonalization ... 0.566 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 ... 1.114 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 ... 95862
Total number of batches ... 1508
Average number of points per batch ... 63
Average number of grid points per atom ... 5326
Grids setup in 1.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 21.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 578.0 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 .... 694.4905735554 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 ( 4.7 sec)
Making the grid ... done ( 0.5 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 3.6 sec)
promolecular density results
# of electrons = 85.998005013
EX = -74.969155995
EC = -2.926520597
EX+EC = -77.895676591
Transforming the Hamiltonian ... done ( 0.3 sec)
Diagonalizing the Hamiltonian ... done ( 0.6 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 10.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 12.1 sec
Maximum memory used throughout the entire GUESS-calculation: 287.7 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -601.0317213873082665 0.00e+00 3.55e-04 5.62e-02 3.04e-01 0.700 65.0
2 -601.2063292160572701 -1.75e-01 2.10e-04 2.22e-02 8.61e-02 0.700 60.0
***Turning on AO-DIIS***
3 -601.2509831815697225 -4.47e-02 9.40e-05 7.21e-03 3.24e-02 0.700 59.4
4 -601.2859208516885019 -3.49e-02 1.72e-04 2.61e-02 2.54e-02 0.000 57.1
5 -601.3682641819492574 -8.23e-02 5.17e-05 5.19e-03 1.07e-02 0.000 59.6
6 -601.3693083753963720 -1.04e-03 2.82e-05 2.97e-03 4.10e-03 0.000 55.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -601.3694050877082873 -9.67e-05 1.50e-05 2.43e-03 1.71e-03 54.7
*** Restarting incremental Fock matrix formation ***
8 -601.3694232079880067 -1.81e-05 1.37e-05 1.90e-03 1.71e-04 63.7
9 -601.3694232652545679 -5.73e-08 4.32e-06 5.89e-04 2.79e-04 50.8
10 -601.3694250796987717 -1.81e-06 5.11e-06 6.11e-04 2.43e-04 50.7
11 -601.3694241078536606 9.72e-07 1.23e-06 1.15e-04 1.85e-04 50.7
12 -601.3694258280548866 -1.72e-06 2.50e-06 2.83e-04 5.08e-05 47.2
13 -601.3694264087588408 -5.81e-07 6.47e-07 5.24e-05 6.55e-05 47.7
14 -601.3694256574830206 7.51e-07 1.34e-06 1.35e-04 3.97e-05 45.9
15 -601.3694251429536735 5.15e-07 6.63e-07 6.77e-05 4.08e-05 46.3
16 -601.3694260435178194 -9.01e-07 4.32e-07 4.60e-05 8.61e-06 44.9
17 -601.3694260226587858 2.09e-08 1.79e-07 1.70e-05 2.04e-05 43.3
18 -601.3694253587628964 6.64e-07 3.53e-07 2.69e-05 3.46e-06 40.9
19 -601.3694256196853303 -2.61e-07 1.38e-07 1.46e-05 7.15e-06 43.0
20 -601.3694256995707974 -7.99e-08 3.08e-07 2.18e-05 1.18e-06 38.6
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 20 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -601.36942552560060 Eh -16364.09400 eV
Components:
Nuclear Repulsion : 694.49057355544267 Eh 18898.04926 eV
Electronic Energy : -1295.85999908104327 Eh -35262.14327 eV
One Electron Energy: -2195.84086149404447 Eh -59751.86757 eV
Two Electron Energy: 899.98086241300120 Eh 24489.72430 eV
Virial components:
Potential Energy : -1200.11674218377675 Eh -32656.83680 eV
Kinetic Energy : 598.74731665817626 Eh 16292.74279 eV
Virial Ratio : 2.00437932462405
DFT components:
N(Alpha) : 43.000077546804 electrons
N(Beta) : 43.000077546804 electrons
N(Total) : 86.000155093608 electrons
E(X) : -76.069459477913 Eh
E(C) : -2.926314971845 Eh
E(XC) : -78.995774449758 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.9885e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.1760e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.0775e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7081e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1840e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.2219e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.737699 -509.8787
1 2.0000 -18.733866 -509.7744
2 2.0000 -14.081511 -383.1774
3 2.0000 -14.054791 -382.4503
4 2.0000 -14.045344 -382.1932
5 2.0000 -14.002005 -381.0139
6 2.0000 -10.031944 -272.9831
7 2.0000 -10.010463 -272.3986
8 2.0000 -9.977342 -271.4973
9 2.0000 -9.973418 -271.3905
10 2.0000 -9.952418 -270.8191
11 2.0000 -9.941239 -270.5149
12 2.0000 -0.991008 -26.9667
13 2.0000 -0.969818 -26.3901
14 2.0000 -0.959436 -26.1076
15 2.0000 -0.896622 -24.3983
16 2.0000 -0.854734 -23.2585
17 2.0000 -0.833471 -22.6799
18 2.0000 -0.723309 -19.6822
19 2.0000 -0.678616 -18.4661
20 2.0000 -0.621788 -16.9197
21 2.0000 -0.613372 -16.6907
22 2.0000 -0.588483 -16.0134
23 2.0000 -0.531329 -14.4582
24 2.0000 -0.518130 -14.0990
25 2.0000 -0.487717 -13.2715
26 2.0000 -0.459752 -12.5105
27 2.0000 -0.451678 -12.2908
28 2.0000 -0.429268 -11.6810
29 2.0000 -0.426165 -11.5965
30 2.0000 -0.414782 -11.2868
31 2.0000 -0.392775 -10.6880
32 2.0000 -0.388312 -10.5665
33 2.0000 -0.381687 -10.3862
34 2.0000 -0.379602 -10.3295
35 2.0000 -0.372004 -10.1227
36 2.0000 -0.309268 -8.4156
37 2.0000 -0.273386 -7.4392
38 2.0000 -0.265474 -7.2239
39 2.0000 -0.259133 -7.0514
40 2.0000 -0.257550 -7.0083
41 2.0000 -0.231216 -6.2917
42 2.0000 -0.211619 -5.7584
43 0.0000 -0.081140 -2.2079
44 0.0000 -0.032686 -0.8894
45 0.0000 -0.025426 -0.6919
46 0.0000 -0.024230 -0.6593
47 0.0000 -0.010702 -0.2912
48 0.0000 0.003875 0.1054
49 0.0000 0.010072 0.2741
50 0.0000 0.013684 0.3724
51 0.0000 0.026126 0.7109
52 0.0000 0.038198 1.0394
53 0.0000 0.044926 1.2225
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.305407
1 C : 0.469710
2 N : -0.288797
3 C : 0.413622
4 C : -0.024384
5 C : 0.276489
6 N : -0.070152
7 C : 0.053581
8 N : -0.365176
9 H : 0.221535
10 O : -0.450238
11 O : -0.461534
12 C : -0.193809
13 H : 0.099501
14 H : 0.119008
15 H : 0.139034
16 H : 0.136179
17 H : 0.230838
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.475226 s : 3.475226
pz : 1.538401 p : 3.745824
px : 1.131350
py : 1.076073
dz2 : 0.009499 d : 0.077733
dxz : 0.009456
dyz : 0.013617
dx2y2 : 0.018642
dxy : 0.026520
f0 : 0.001110 f : 0.006223
f+1 : 0.000869
f-1 : 0.000914
f+2 : 0.000575
f-2 : 0.000488
f+3 : 0.001422
f-3 : 0.000846
g0 : 0.000017 g : 0.000402
g+1 : 0.000015
g-1 : 0.000025
g+2 : 0.000025
g-2 : 0.000029
g+3 : 0.000009
g-3 : 0.000059
g+4 : 0.000112
g-4 : 0.000111
1 C s : 2.959964 s : 2.959964
pz : 0.832856 p : 2.337782
px : 0.753346
py : 0.751580
dz2 : 0.011750 d : 0.211217
dxz : 0.061114
dyz : 0.039477
dx2y2 : 0.052977
dxy : 0.045898
f0 : 0.002433 f : 0.019731
f+1 : 0.001857
f-1 : 0.001397
f+2 : 0.002467
f-2 : 0.002558
f+3 : 0.006174
f-3 : 0.002845
g0 : 0.000071 g : 0.001595
g+1 : 0.000152
g-1 : 0.000097
g+2 : 0.000120
g-2 : 0.000122
g+3 : 0.000044
g-3 : 0.000211
g+4 : 0.000391
g-4 : 0.000389
2 N s : 3.463217 s : 3.463217
pz : 1.542575 p : 3.730852
px : 1.056918
py : 1.131358
dz2 : 0.009298 d : 0.087853
dxz : 0.020987
dyz : 0.006155
dx2y2 : 0.031402
dxy : 0.020012
f0 : 0.001183 f : 0.006434
f+1 : 0.000935
f-1 : 0.000842
f+2 : 0.000369
f-2 : 0.000764
f+3 : 0.001507
f-3 : 0.000835
g0 : 0.000017 g : 0.000441
g+1 : 0.000035
g-1 : 0.000013
g+2 : 0.000027
g-2 : 0.000029
g+3 : 0.000009
g-3 : 0.000066
g+4 : 0.000128
g-4 : 0.000116
3 C s : 2.986496 s : 2.986496
pz : 0.817623 p : 2.396887
px : 0.797777
py : 0.781486
dz2 : 0.008580 d : 0.184849
dxz : 0.025600
dyz : 0.059768
dx2y2 : 0.013621
dxy : 0.077280
f0 : 0.002132 f : 0.016776
f+1 : 0.001060
f-1 : 0.001623
f+2 : 0.002130
f-2 : 0.001875
f+3 : 0.005462
f-3 : 0.002494
g0 : 0.000053 g : 0.001371
g+1 : 0.000054
g-1 : 0.000156
g+2 : 0.000110
g-2 : 0.000088
g+3 : 0.000017
g-3 : 0.000198
g+4 : 0.000346
g-4 : 0.000350
4 C s : 3.190467 s : 3.190467
pz : 1.097664 p : 2.711786
px : 0.746822
py : 0.867300
dz2 : 0.010176 d : 0.106706
dxz : 0.035281
dyz : 0.020327
dx2y2 : 0.022723
dxy : 0.018199
f0 : 0.002258 f : 0.014691
f+1 : 0.001653
f-1 : 0.001043
f+2 : 0.002207
f-2 : 0.000845
f+3 : 0.003799
f-3 : 0.002886
g0 : 0.000035 g : 0.000733
g+1 : 0.000072
g-1 : 0.000037
g+2 : 0.000069
g-2 : 0.000035
g+3 : 0.000059
g-3 : 0.000075
g+4 : 0.000174
g-4 : 0.000177
5 C s : 3.036183 s : 3.036183
pz : 0.943280 p : 2.547612
px : 0.759352
py : 0.844980
dz2 : 0.006545 d : 0.121526
dxz : 0.046180
dyz : 0.029482
dx2y2 : 0.029463
dxy : 0.009857
f0 : 0.002470 f : 0.017201
f+1 : 0.001924
f-1 : 0.001135
f+2 : 0.002266
f-2 : 0.001706
f+3 : 0.005615
f-3 : 0.002084
g0 : 0.000045 g : 0.000989
g+1 : 0.000108
g-1 : 0.000058
g+2 : 0.000075
g-2 : 0.000071
g+3 : 0.000019
g-3 : 0.000142
g+4 : 0.000229
g-4 : 0.000242
6 N s : 3.396627 s : 3.396627
pz : 1.415099 p : 3.515982
px : 1.064090
py : 1.036792
dz2 : 0.011567 d : 0.147660
dxz : 0.028344
dyz : 0.024808
dx2y2 : 0.043699
dxy : 0.039241
f0 : 0.001372 f : 0.009356
f+1 : 0.000897
f-1 : 0.001064
f+2 : 0.001236
f-2 : 0.000837
f+3 : 0.001076
f-3 : 0.002873
g0 : 0.000024 g : 0.000527
g+1 : 0.000042
g-1 : 0.000044
g+2 : 0.000040
g-2 : 0.000033
g+3 : 0.000074
g-3 : 0.000015
g+4 : 0.000131
g-4 : 0.000125
7 C s : 3.083985 s : 3.083985
pz : 0.944800 p : 2.695235
px : 0.962990
py : 0.787445
dz2 : 0.006786 d : 0.151422
dxz : 0.014022
dyz : 0.039696
dx2y2 : 0.061497
dxy : 0.029421
f0 : 0.001951 f : 0.014831
f+1 : 0.001439
f-1 : 0.001237
f+2 : 0.000712
f-2 : 0.002475
f+3 : 0.003232
f-3 : 0.003785
g0 : 0.000041 g : 0.000946
g+1 : 0.000042
g-1 : 0.000096
g+2 : 0.000058
g-2 : 0.000090
g+3 : 0.000113
g-3 : 0.000034
g+4 : 0.000229
g-4 : 0.000244
8 N s : 3.678739 s : 3.678739
pz : 1.208264 p : 3.610008
px : 1.012634
py : 1.389110
dz2 : 0.007624 d : 0.069883
dxz : 0.015536
dyz : 0.013738
dx2y2 : 0.012795
dxy : 0.020190
f0 : 0.000971 f : 0.006162
f+1 : 0.000636
f-1 : 0.000507
f+2 : 0.000349
f-2 : 0.001220
f+3 : 0.001267
f-3 : 0.001210
g0 : 0.000023 g : 0.000385
g+1 : 0.000031
g-1 : 0.000039
g+2 : 0.000014
g-2 : 0.000040
g+3 : 0.000028
g-3 : 0.000044
g+4 : 0.000080
g-4 : 0.000086
9 H s : 0.710982 s : 0.710982
pz : 0.026255 p : 0.060710
px : 0.018912
py : 0.015542
dz2 : 0.000527 d : 0.006667
dxz : 0.001976
dyz : 0.000917
dx2y2 : 0.001816
dxy : 0.001431
f0 : 0.000020 f : 0.000105
f+1 : 0.000008
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000028
f+3 : 0.000028
f-3 : 0.000010
10 O s : 3.897964 s : 3.897964
pz : 1.463625 p : 4.512667
px : 1.357761
py : 1.691281
dz2 : 0.004049 d : 0.036448
dxz : 0.012035
dyz : 0.002871
dx2y2 : 0.008673
dxy : 0.008819
f0 : 0.000375 f : 0.002950
f+1 : 0.000304
f-1 : 0.000099
f+2 : 0.000386
f-2 : 0.000449
f+3 : 0.000812
f-3 : 0.000526
g0 : 0.000015 g : 0.000210
g+1 : 0.000035
g-1 : 0.000008
g+2 : 0.000015
g-2 : 0.000017
g+3 : 0.000009
g-3 : 0.000034
g+4 : 0.000046
g-4 : 0.000031
11 O s : 3.901048 s : 3.901048
pz : 1.447711 p : 4.520465
px : 1.785942
py : 1.286812
dz2 : 0.003927 d : 0.036893
dxz : 0.000453
dyz : 0.014124
dx2y2 : 0.010117
dxy : 0.008273
f0 : 0.000395 f : 0.002919
f+1 : 0.000053
f-1 : 0.000256
f+2 : 0.000775
f-2 : 0.000043
f+3 : 0.000897
f-3 : 0.000499
g0 : 0.000009 g : 0.000210
g+1 : 0.000000
g-1 : 0.000048
g+2 : 0.000019
g-2 : 0.000007
g+3 : 0.000002
g-3 : 0.000039
g+4 : 0.000032
g-4 : 0.000051
12 C s : 3.275834 s : 3.275834
pz : 1.059162 p : 2.824233
px : 0.968047
py : 0.797024
dz2 : 0.016061 d : 0.086334
dxz : 0.005972
dyz : 0.029702
dx2y2 : 0.021835
dxy : 0.012763
f0 : 0.001002 f : 0.006834
f+1 : 0.000594
f-1 : 0.000970
f+2 : 0.000603
f-2 : 0.001126
f+3 : 0.001269
f-3 : 0.001271
g0 : 0.000074 g : 0.000574
g+1 : 0.000043
g-1 : 0.000095
g+2 : 0.000054
g-2 : 0.000051
g+3 : 0.000065
g-3 : 0.000009
g+4 : 0.000093
g-4 : 0.000089
13 H s : 0.858033 s : 0.858033
pz : 0.014969 p : 0.038175
px : 0.011419
py : 0.011787
dz2 : 0.000377 d : 0.004256
dxz : 0.001630
dyz : 0.000113
dx2y2 : 0.000456
dxy : 0.001680
f0 : 0.000005 f : 0.000035
f+1 : 0.000006
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000001
f+3 : 0.000002
f-3 : 0.000013
14 H s : 0.837835 s : 0.837835
pz : 0.016937 p : 0.039594
px : 0.015453
py : 0.007205
dz2 : 0.000321 d : 0.003544
dxz : 0.001284
dyz : 0.000073
dx2y2 : 0.000631
dxy : 0.001235
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 : 0.819216 s : 0.819216
pz : 0.012083 p : 0.037481
px : 0.015657
py : 0.009741
dz2 : 0.001406 d : 0.004235
dxz : 0.000530
dyz : 0.000457
dx2y2 : 0.001097
dxy : 0.000746
f0 : 0.000006 f : 0.000034
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000002
f-3 : 0.000007
16 H s : 0.821939 s : 0.821939
pz : 0.014824 p : 0.037661
px : 0.013887
py : 0.008950
dz2 : 0.001145 d : 0.004188
dxz : 0.001425
dyz : 0.001061
dx2y2 : 0.000317
dxy : 0.000239
f0 : 0.000011 f : 0.000033
f+1 : 0.000008
f-1 : 0.000004
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000001
17 H s : 0.699048 s : 0.699048
pz : 0.027807 p : 0.063363
px : 0.012612
py : 0.022944
dz2 : 0.000604 d : 0.006650
dxz : 0.000118
dyz : 0.002729
dx2y2 : 0.001361
dxy : 0.001838
f0 : 0.000019 f : 0.000101
f+1 : 0.000002
f-1 : 0.000014
f+2 : 0.000031
f-2 : 0.000002
f+3 : 0.000024
f-3 : 0.000008
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.463364
1 C : -0.570938
2 N : 0.463779
3 C : -0.498567
4 C : -0.123279
5 C : -0.286175
6 N : 0.219741
7 C : -0.074230
8 N : 0.223571
9 H : -0.145430
10 O : 0.218033
11 O : 0.210545
12 C : 0.287930
13 H : -0.062807
14 H : -0.073054
15 H : -0.057412
16 H : -0.056573
17 H : -0.138498
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.730961 s : 2.730961
pz : 1.209583 p : 3.384272
px : 1.086427
py : 1.088261
dz2 : 0.042715 d : 0.386862
dxz : 0.035440
dyz : 0.058048
dx2y2 : 0.116825
dxy : 0.133834
f0 : 0.002812 f : 0.032455
f+1 : 0.002543
f-1 : 0.002992
f+2 : 0.004025
f-2 : 0.003215
f+3 : 0.011245
f-3 : 0.005623
g0 : 0.000122 g : 0.002087
g+1 : 0.000160
g-1 : 0.000251
g+2 : 0.000232
g-2 : 0.000268
g+3 : 0.000117
g-3 : 0.000211
g+4 : 0.000344
g-4 : 0.000383
1 C s : 2.582035 s : 2.582035
pz : 0.742828 p : 2.584368
px : 0.963081
py : 0.878459
dz2 : 0.097144 d : 1.208530
dxz : 0.218934
dyz : 0.163117
dx2y2 : 0.371981
dxy : 0.357353
f0 : 0.009680 f : 0.181842
f+1 : 0.013744
f-1 : 0.009184
f+2 : 0.024547
f-2 : 0.026504
f+3 : 0.065128
f-3 : 0.033055
g0 : 0.000905 g : 0.014163
g+1 : 0.002268
g-1 : 0.001234
g+2 : 0.001543
g-2 : 0.001552
g+3 : 0.000459
g-3 : 0.001041
g+4 : 0.002973
g-4 : 0.002187
2 N s : 2.712768 s : 2.712768
pz : 1.211451 p : 3.379726
px : 1.093476
py : 1.074800
dz2 : 0.038185 d : 0.405822
dxz : 0.085299
dyz : 0.023778
dx2y2 : 0.141687
dxy : 0.116872
f0 : 0.003303 f : 0.035650
f+1 : 0.003324
f-1 : 0.002359
f+2 : 0.002609
f-2 : 0.006055
f+3 : 0.012495
f-3 : 0.005506
g0 : 0.000121 g : 0.002253
g+1 : 0.000354
g-1 : 0.000143
g+2 : 0.000270
g-2 : 0.000273
g+3 : 0.000072
g-3 : 0.000287
g+4 : 0.000490
g-4 : 0.000243
3 C s : 2.594747 s : 2.594747
pz : 0.729798 p : 2.614321
px : 0.887796
py : 0.996727
dz2 : 0.086453 d : 1.121162
dxz : 0.118832
dyz : 0.226294
dx2y2 : 0.278807
dxy : 0.410775
f0 : 0.008765 f : 0.155770
f+1 : 0.006476
f-1 : 0.013795
f+2 : 0.024715
f-2 : 0.015897
f+3 : 0.058616
f-3 : 0.027506
g0 : 0.000631 g : 0.012567
g+1 : 0.000605
g-1 : 0.002431
g+2 : 0.001231
g-2 : 0.001397
g+3 : 0.000204
g-3 : 0.001024
g+4 : 0.001993
g-4 : 0.003051
4 C s : 2.566369 s : 2.566369
pz : 0.885456 p : 2.737479
px : 0.885016
py : 0.967006
dz2 : 0.072672 d : 0.715328
dxz : 0.127913
dyz : 0.087274
dx2y2 : 0.224048
dxy : 0.203420
f0 : 0.007010 f : 0.098380
f+1 : 0.008702
f-1 : 0.005072
f+2 : 0.020043
f-2 : 0.006420
f+3 : 0.029059
f-3 : 0.022075
g0 : 0.000331 g : 0.005723
g+1 : 0.000804
g-1 : 0.000402
g+2 : 0.000712
g-2 : 0.000433
g+3 : 0.000468
g-3 : 0.000282
g+4 : 0.000986
g-4 : 0.001305
5 C s : 2.564143 s : 2.564143
pz : 0.792265 p : 2.652273
px : 0.904893
py : 0.955115
dz2 : 0.082393 d : 0.933726
dxz : 0.177636
dyz : 0.130980
dx2y2 : 0.262765
dxy : 0.279952
f0 : 0.007564 f : 0.128282
f+1 : 0.010764
f-1 : 0.006156
f+2 : 0.019661
f-2 : 0.016930
f+3 : 0.047324
f-3 : 0.019883
g0 : 0.000449 g : 0.007752
g+1 : 0.001237
g-1 : 0.000665
g+2 : 0.000850
g-2 : 0.000827
g+3 : 0.000226
g-3 : 0.000556
g+4 : 0.001672
g-4 : 0.001271
6 N s : 2.731943 s : 2.731943
pz : 1.165340 p : 3.376164
px : 1.104648
py : 1.106176
dz2 : 0.049125 d : 0.613732
dxz : 0.109619
dyz : 0.099008
dx2y2 : 0.178508
dxy : 0.177472
f0 : 0.003519 f : 0.055232
f+1 : 0.003259
f-1 : 0.003904
f+2 : 0.009759
f-2 : 0.006558
f+3 : 0.006840
f-3 : 0.021393
g0 : 0.000153 g : 0.003188
g+1 : 0.000418
g-1 : 0.000359
g+2 : 0.000376
g-2 : 0.000304
g+3 : 0.000200
g-3 : 0.000177
g+4 : 0.000785
g-4 : 0.000416
7 C s : 2.591823 s : 2.591823
pz : 0.783450 p : 2.625979
px : 0.946762
py : 0.895768
dz2 : 0.065603 d : 0.739041
dxz : 0.048476
dyz : 0.157041
dx2y2 : 0.282400
dxy : 0.185521
f0 : 0.006090 f : 0.110667
f+1 : 0.006615
f-1 : 0.007954
f+2 : 0.006222
f-2 : 0.023303
f+3 : 0.026710
f-3 : 0.033775
g0 : 0.000392 g : 0.006720
g+1 : 0.000392
g-1 : 0.001239
g+2 : 0.000648
g-2 : 0.000911
g+3 : 0.000434
g-3 : 0.000212
g+4 : 0.001115
g-4 : 0.001376
8 N s : 2.921541 s : 2.921541
pz : 1.046488 p : 3.459117
px : 1.085791
py : 1.326838
dz2 : 0.033558 d : 0.348997
dxz : 0.080013
dyz : 0.027284
dx2y2 : 0.099192
dxy : 0.108950
f0 : 0.002706 f : 0.044283
f+1 : 0.002788
f-1 : 0.002466
f+2 : 0.002251
f-2 : 0.009623
f+3 : 0.013429
f-3 : 0.011020
g0 : 0.000131 g : 0.002491
g+1 : 0.000377
g-1 : 0.000128
g+2 : 0.000150
g-2 : 0.000270
g+3 : 0.000187
g-3 : 0.000174
g+4 : 0.000535
g-4 : 0.000538
9 H s : 0.699085 s : 0.699085
pz : 0.103257 p : 0.326366
px : 0.132146
py : 0.090964
dz2 : 0.008531 d : 0.114971
dxz : 0.031268
dyz : 0.013421
dx2y2 : 0.033760
dxy : 0.027991
f0 : 0.000753 f : 0.005007
f+1 : 0.000419
f-1 : 0.000221
f+2 : 0.000223
f-2 : 0.001083
f+3 : 0.001381
f-3 : 0.000929
10 O s : 3.284424 s : 3.284424
pz : 1.343697 p : 4.339625
px : 1.467767
py : 1.528161
dz2 : 0.015169 d : 0.139385
dxz : 0.032142
dyz : 0.007620
dx2y2 : 0.042550
dxy : 0.041904
f0 : 0.001645 f : 0.016893
f+1 : 0.001948
f-1 : 0.000627
f+2 : 0.001623
f-2 : 0.001899
f+3 : 0.005509
f-3 : 0.003641
g0 : 0.000091 g : 0.001641
g+1 : 0.000194
g-1 : 0.000046
g+2 : 0.000111
g-2 : 0.000123
g+3 : 0.000079
g-3 : 0.000204
g+4 : 0.000504
g-4 : 0.000289
11 O s : 3.285562 s : 3.285562
pz : 1.325361 p : 4.343556
px : 1.559495
py : 1.458701
dz2 : 0.014827 d : 0.142081
dxz : 0.000971
dyz : 0.035523
dx2y2 : 0.040685
dxy : 0.050074
f0 : 0.001628 f : 0.016678
f+1 : 0.000395
f-1 : 0.001962
f+2 : 0.002845
f-2 : 0.000197
f+3 : 0.006324
f-3 : 0.003327
g0 : 0.000066 g : 0.001579
g+1 : 0.000004
g-1 : 0.000238
g+2 : 0.000141
g-2 : 0.000075
g+3 : 0.000028
g-3 : 0.000197
g+4 : 0.000267
g-4 : 0.000561
12 C s : 2.537842 s : 2.537842
pz : 0.947541 p : 2.680410
px : 0.916065
py : 0.816804
dz2 : 0.083325 d : 0.434272
dxz : 0.026447
dyz : 0.125140
dx2y2 : 0.116743
dxy : 0.082617
f0 : 0.006955 f : 0.057484
f+1 : 0.004907
f-1 : 0.007301
f+2 : 0.005920
f-2 : 0.010113
f+3 : 0.012288
f-3 : 0.010000
g0 : 0.000132 g : 0.002062
g+1 : 0.000103
g-1 : 0.000272
g+2 : 0.000143
g-2 : 0.000224
g+3 : 0.000333
g-3 : 0.000086
g+4 : 0.000438
g-4 : 0.000330
13 H s : 0.777932 s : 0.777932
pz : 0.067397 p : 0.223978
px : 0.106358
py : 0.050222
dz2 : 0.005545 d : 0.059280
dxz : 0.021742
dyz : 0.000712
dx2y2 : 0.011940
dxy : 0.019341
f0 : 0.000195 f : 0.001618
f+1 : 0.000255
f-1 : 0.000031
f+2 : 0.000353
f-2 : 0.000036
f+3 : 0.000270
f-3 : 0.000478
14 H s : 0.803208 s : 0.803208
pz : 0.066203 p : 0.212137
px : 0.107262
py : 0.038672
dz2 : 0.004689 d : 0.056103
dxz : 0.019703
dyz : 0.000614
dx2y2 : 0.013745
dxy : 0.017352
f0 : 0.000209 f : 0.001606
f+1 : 0.000184
f-1 : 0.000030
f+2 : 0.000361
f-2 : 0.000044
f+3 : 0.000329
f-3 : 0.000449
15 H s : 0.767864 s : 0.767864
pz : 0.083845 p : 0.228421
px : 0.071949
py : 0.072628
dz2 : 0.017544 d : 0.059512
dxz : 0.007668
dyz : 0.011391
dx2y2 : 0.012259
dxy : 0.010651
f0 : 0.000228 f : 0.001615
f+1 : 0.000104
f-1 : 0.000378
f+2 : 0.000288
f-2 : 0.000249
f+3 : 0.000129
f-3 : 0.000241
16 H s : 0.774252 s : 0.774252
pz : 0.106321 p : 0.222033
px : 0.060619
py : 0.055092
dz2 : 0.018567 d : 0.058697
dxz : 0.017737
dyz : 0.016710
dx2y2 : 0.003056
dxy : 0.002628
f0 : 0.000514 f : 0.001591
f+1 : 0.000346
f-1 : 0.000393
f+2 : 0.000167
f-2 : 0.000149
f+3 : 0.000006
f-3 : 0.000017
17 H s : 0.698489 s : 0.698489
pz : 0.107694 p : 0.321986
px : 0.059866
py : 0.154426
dz2 : 0.009054 d : 0.112989
dxz : 0.000819
dyz : 0.044163
dx2y2 : 0.025947
dxy : 0.033006
f0 : 0.000736 f : 0.005035
f+1 : 0.000084
f-1 : 0.000626
f+2 : 0.001266
f-2 : 0.000081
f+3 : 0.001317
f-3 : 0.000925
*****************************
* 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 7.3054 7.0000 -0.3054 3.2241 3.2241 -0.0000
1 C 5.5303 6.0000 0.4697 4.1281 4.1281 -0.0000
2 N 7.2888 7.0000 -0.2888 3.2630 3.2630 0.0000
3 C 5.5864 6.0000 0.4136 4.0921 4.0921 -0.0000
4 C 6.0244 6.0000 -0.0244 3.7993 3.7993 0.0000
5 C 5.7235 6.0000 0.2765 3.9278 3.9278 0.0000
6 N 7.0702 7.0000 -0.0702 3.4214 3.4214 0.0000
7 C 5.9464 6.0000 0.0536 4.1017 4.1017 -0.0000
8 N 7.3652 7.0000 -0.3652 3.0422 3.0422 0.0000
9 H 0.7785 1.0000 0.2215 1.0307 1.0307 -0.0000
10 O 8.4502 8.0000 -0.4502 2.0114 2.0114 -0.0000
11 O 8.4615 8.0000 -0.4615 2.0265 2.0265 -0.0000
12 C 6.1938 6.0000 -0.1938 3.8758 3.8758 0.0000
13 H 0.9005 1.0000 0.0995 1.0099 1.0099 0.0000
14 H 0.8810 1.0000 0.1190 1.0321 1.0321 -0.0000
15 H 0.8610 1.0000 0.1390 0.9977 0.9977 0.0000
16 H 0.8638 1.0000 0.1362 0.9935 0.9935 0.0000
17 H 0.7692 1.0000 0.2308 1.0252 1.0252 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.1080 B( 0-N , 3-C ) : 1.0585 B( 0-N , 9-H ) : 0.9427
B( 1-C , 2-N ) : 1.1310 B( 1-C , 10-O ) : 1.8048 B( 2-N , 5-C ) : 1.0857
B( 2-N , 17-H ) : 0.9496 B( 3-C , 4-C ) : 1.1501 B( 3-C , 11-O ) : 1.8041
B( 4-C , 5-C ) : 1.3833 B( 4-C , 6-N ) : 1.1062 B( 5-C , 8-N ) : 1.3052
B( 6-N , 7-C ) : 1.3391 B( 6-N , 12-C ) : 0.9205 B( 7-C , 8-N ) : 1.5538
B( 7-C , 14-H ) : 0.9760 B( 12-C , 13-H ) : 0.9768 B( 12-C , 15-H ) : 0.9603
B( 12-C , 16-H ) : 0.9651
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 17 min 54 sec
Total time .... 1074.599 sec
Sum of individual times .... 1026.531 sec ( 95.5%)
SCF preparation .... 0.524 sec ( 0.0%)
Fock matrix formation .... 999.002 sec ( 93.0%)
Startup .... 0.157 sec ( 0.0% of F)
Split-RI-J .... 864.223 sec ( 86.5% of F)
XC integration .... 177.575 sec ( 17.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 24.326 sec ( 13.7% of XC)
Density eval. .... 57.521 sec ( 32.4% of XC)
XC-Functional eval. .... 1.111 sec ( 0.6% of XC)
XC-Potential eval. .... 92.530 sec ( 52.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.222 sec ( 0.1%)
Total Energy calculation .... 0.281 sec ( 0.0%)
Population analysis .... 0.880 sec ( 0.1%)
Orbital Transformation .... 3.336 sec ( 0.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 10.722 sec ( 1.0%)
SOSCF solution .... 10.564 sec ( 1.0%)
Finished LeanSCF after 1074.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 624.1 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 ... ( -0.5815, 0.2538, -0.0162)
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 ( 5.7 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.9 sec)
Property integrals calculated in 9.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 329.6 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -601.369425525601
------------------------- --------------------
------------------------------------------------------------------------------
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 ... -0.581498 0.253763 -0.016180
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 ( 12 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 12
Total number of triplet perturbations ... 28
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 ... 12
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.7338e-17 ( 0.8 sec 12/ 12 done)
CP-SCF equations solved in 0.8 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 ... 28
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.6531e-01 ( 92.8 sec 0/ 28 done)
ITERATION 1: ||err||_max = 6.0751e-02 ( 96.2 sec 0/ 28 done)
ITERATION 2: ||err||_max = 1.2646e-02 ( 96.5 sec 0/ 28 done)
ITERATION 3: ||err||_max = 1.1234e-03 ( 81.1 sec 11/ 28 done)
ITERATION 4: ||err||_max = 1.6997e-04 ( 48.3 sec 25/ 28 done)
ITERATION 5: ||err||_max = 1.7998e-05 ( 8.4 sec 28/ 28 done)
CP-SCF equations solved in 423.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 994.1 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 ... -0.581498 0.253763 -0.016180
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, 9 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 : -601.3694255256006045 Eh
Basis : AO
X Y Z
Electronic contribution: 5.697236313 -3.649233977 -1.115247830
Nuclear contribution : -7.422179853 3.921655873 1.369549638
-----------------------------------------
Total Dipole Moment : -1.724943540 0.272421896 0.254301808
-----------------------------------------
Magnitude (a.u.) : 1.764741714
Magnitude (Debye) : 4.485616958
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.056694 0.028411 0.018997
Rotational constants in MHz : 1699.635833 851.728308 569.513065
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.737306 -0.309240 0.021257
x,y,z [Debye]: 4.415881 -0.786025 0.054031
Dipole moment calculation done in 0.3 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 9
----
Number of nuclear pairs to calculate DSO terms: 9
Number of nuclear pairs to calculate PSO terms: 9
Number of nuclear pairs to calculate FC terms: 9
Number of nuclear pairs to calculate SD terms: 9
Number of nuclear pairs to calculate SD/FC terms: 9
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 5.0 sec)
Processing PSO nuclear pairs ... done ( 1.1 sec)
Processing SD/FC nuclear pairs ... done ( 1.6 sec)
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9857
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7316 0.4558 -0.1612
-1.8040 -1.6399 0.1391
0.5794 -0.1237 -1.2694
Paramagnetic contribution to J (Hz):
-0.6456 -0.4915 0.1590
1.7515 1.6013 -0.1367
-0.5796 0.1279 1.2246
Fermi-contact contribution to J (Hz):
0.0077 0.0000 0.0000
0.0000 0.0077 0.0000
0.0000 0.0000 0.0077
Spin-dipolar contribution to J (Hz):
0.0114 0.0080 0.0019
0.0028 0.0077 0.0018
-0.0045 -0.0004 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0053 0.0206 0.0111
0.0206 -0.0246 0.0030
0.0111 0.0030 0.0193
Total spin-spin coupling tensor J (Hz):
0.1104 -0.0071 0.0108
-0.0291 -0.0479 0.0072
0.0064 0.0068 -0.0109
Diagonalized JT*J matrix:
J[9,15](DSO) -1.280 -1.563 0.666 iso= -0.726
J[9,15](PSO) 1.240 1.526 -0.586 iso= 0.727
J[9,15](FC) 0.008 0.008 0.008 iso= 0.008
J[9,15](SD) 0.007 0.007 0.012 iso= 0.009
J[9,15](SD/FC) 0.016 -0.025 0.009 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,15](Total) -0.010 -0.047 0.108 iso= 0.017
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0948
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.7616 1.2047 0.0814
3.7831 0.3094 -0.0716
0.3360 0.2665 -3.9705
Paramagnetic contribution to J (Hz):
3.6357 -0.9472 -0.0560
-3.6808 -0.1314 0.0873
-0.3248 -0.2701 3.8516
Fermi-contact contribution to J (Hz):
2.5178 0.0000 0.0000
0.0000 2.5178 0.0000
0.0000 0.0000 2.5178
Spin-dipolar contribution to J (Hz):
0.0171 -0.0607 -0.0053
0.0222 -0.0077 -0.0055
0.0022 0.0047 0.0219
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0776 -0.1236 0.0372
-0.1236 -0.2380 -0.0376
0.0372 -0.0376 0.3153
Total spin-spin coupling tensor J (Hz):
2.3314 0.0732 0.0573
0.0009 2.4501 -0.0274
0.0506 -0.0366 2.7361
Diagonalized JT*J matrix:
J[9,17](DSO) -4.821 1.353 -3.954 iso= -2.474
J[9,17](PSO) 4.619 -1.100 3.837 iso= 2.452
J[9,17](FC) 2.518 2.518 2.518 iso= 2.518
J[9,17](SD) 0.026 -0.016 0.022 iso= 0.010
J[9,17](SD/FC) -0.030 -0.294 0.323 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,17](Total) 2.312 2.460 2.746 iso= 2.506
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5434
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7820 3.2531 0.0924
-3.0619 3.5720 -0.2806
0.0356 -0.2943 1.5232
Paramagnetic contribution to J (Hz):
0.3424 -3.2337 -0.0884
3.0288 -2.8547 0.2889
-0.0256 0.3228 -1.8670
Fermi-contact contribution to J (Hz):
-0.2649 0.0000 0.0000
0.0000 -0.2649 0.0000
0.0000 0.0000 -0.2649
Spin-dipolar contribution to J (Hz):
0.0935 -0.0527 -0.0240
0.0617 0.1240 -0.0058
0.0144 0.0028 0.0029
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3483 -0.0090 0.0374
-0.0090 0.4151 -0.0684
0.0374 -0.0684 -0.0668
Total spin-spin coupling tensor J (Hz):
-0.9593 -0.0423 0.0174
0.0195 0.9915 -0.0659
0.0618 -0.0372 -0.6726
Diagonalized JT*J matrix:
J[13,14](DSO) 1.480 0.385 2.447 iso= 1.438
J[13,14](PSO) -1.818 -0.480 -2.082 iso= -1.460
J[13,14](FC) -0.265 -0.265 -0.265 iso= -0.265
J[13,14](SD) 0.003 0.098 0.119 iso= 0.073
J[13,14](SD/FC) -0.069 -0.125 0.193 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -0.667 -0.386 0.413 iso= -0.213
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8121
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4332 2.4408 -0.5240
10.2152 -4.1762 -0.3786
-7.5740 -1.6027 -5.3094
Paramagnetic contribution to J (Hz):
-0.9463 -1.5023 0.0062
-8.6056 3.9448 -0.3808
6.6547 0.8555 4.5829
Fermi-contact contribution to J (Hz):
-12.6809 0.0000 0.0000
0.0000 -12.6809 0.0000
0.0000 0.0000 -12.6809
Spin-dipolar contribution to J (Hz):
0.6217 -0.3722 0.6196
0.3382 0.2839 -0.3804
-0.2439 -0.6120 0.3111
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.5557 -0.4348 -1.0833
-0.4348 1.1583 3.4251
-1.0833 3.4251 0.3985
Total spin-spin coupling tensor J (Hz):
-12.1281 0.1315 -0.9815
1.5130 -11.4701 2.2853
-2.2465 2.0660 -12.6977
Diagonalized JT*J matrix:
J[13,15](DSO) -6.131 7.508 -8.429 iso= -2.351
J[13,15](PSO) 4.853 -5.036 7.764 iso= 2.527
J[13,15](FC) -12.681 -12.681 -12.681 iso= -12.681
J[13,15](SD) -0.209 0.552 0.874 iso= 0.406
J[13,15](SD/FC) 4.405 -1.541 -2.863 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -9.763 -11.198 -15.335 iso= -12.099
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5651 1.1467 2.6410
4.9723 -5.6311 1.5959
12.4764 1.3713 -0.8609
Paramagnetic contribution to J (Hz):
1.4736 -0.8199 -1.4420
-4.2484 4.6012 -0.7739
-10.6593 -0.6926 1.5346
Fermi-contact contribution to J (Hz):
-12.2826 0.0000 0.0000
0.0000 -12.2826 0.0000
0.0000 0.0000 -12.2826
Spin-dipolar contribution to J (Hz):
0.7307 -0.1630 -0.6712
0.0901 -0.1187 0.2431
0.3745 0.3571 0.6352
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9740 -0.1681 0.8261
-0.1681 3.7510 -1.7231
0.8261 -1.7231 -1.7773
Total spin-spin coupling tensor J (Hz):
-12.6174 -0.0043 1.3540
0.6459 -9.6801 -0.6581
3.0177 -0.6873 -12.7509
Diagonalized JT*J matrix:
J[13,16](DSO) -6.179 7.633 -8.511 iso= -2.352
J[13,16](PSO) 4.884 -5.104 7.829 iso= 2.536
J[13,16](FC) -12.283 -12.283 -12.283 iso= -12.283
J[13,16](SD) -0.212 0.584 0.876 iso= 0.416
J[13,16](SD/FC) 4.262 -1.390 -2.872 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -9.528 -10.560 -14.960 iso= -11.683
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7312
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1021 0.7810 -0.0088
3.5174 0.3407 -0.3192
-0.8693 -1.3567 -2.2428
Paramagnetic contribution to J (Hz):
2.0024 -0.5944 -0.0301
-3.3705 -0.1246 0.2536
0.8612 1.3284 2.1230
Fermi-contact contribution to J (Hz):
-0.7973 0.0000 0.0000
0.0000 -0.7973 0.0000
0.0000 0.0000 -0.7973
Spin-dipolar contribution to J (Hz):
0.0081 -0.0357 0.0068
0.0199 -0.0279 0.0104
-0.0003 -0.0027 0.0026
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0950 -0.1310 -0.1266
-0.1310 -0.1111 -0.1013
-0.1266 -0.1013 0.2062
Total spin-spin coupling tensor J (Hz):
-0.9840 0.0199 -0.1588
0.0358 -0.7202 -0.1564
-0.1350 -0.1324 -0.7084
Diagonalized JT*J matrix:
J[14,15](DSO) 0.455 -2.371 -2.089 iso= -1.335
J[14,15](PSO) -0.334 2.334 2.000 iso= 1.334
J[14,15](FC) -0.797 -0.797 -0.797 iso= -0.797
J[14,15](SD) -0.016 -0.009 0.008 iso= -0.006
J[14,15](SD/FC) 0.159 0.014 -0.173 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) -0.533 -0.828 -1.051 iso= -0.804
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4511
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5111 0.4078 0.1355
3.0578 0.3956 0.1217
2.1987 2.4652 -1.1684
Paramagnetic contribution to J (Hz):
1.3841 -0.2327 -0.0344
-2.9172 -0.1849 0.0413
-2.1381 -2.3462 1.0486
Fermi-contact contribution to J (Hz):
-1.1386 0.0000 0.0000
0.0000 -1.1386 0.0000
0.0000 0.0000 -1.1386
Spin-dipolar contribution to J (Hz):
0.0063 -0.0156 -0.0326
0.0291 0.0055 -0.0279
0.0044 0.0173 0.0105
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1726 -0.0802 0.1409
-0.0802 0.0598 0.0643
0.1409 0.0643 0.1128
Total spin-spin coupling tensor J (Hz):
-1.4319 0.0793 0.2095
0.0895 -0.8626 0.1994
0.2060 0.2006 -1.1351
Diagonalized JT*J matrix:
J[14,16](DSO) 1.949 -1.889 -2.344 iso= -0.761
J[14,16](PSO) -1.642 1.734 2.156 iso= 0.749
J[14,16](FC) -1.139 -1.139 -1.139 iso= -1.139
J[14,16](SD) 0.002 0.001 0.019 iso= 0.007
J[14,16](SD/FC) 0.117 0.115 -0.232 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -0.713 -1.177 -1.539 iso= -1.143
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8916
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0858 -0.0970 -0.2358
-2.7135 -1.8278 0.3166
-0.4942 0.0216 -1.8822
Paramagnetic contribution to J (Hz):
0.0081 0.0362 0.2140
2.6577 1.7724 -0.3118
0.4734 -0.0160 1.8425
Fermi-contact contribution to J (Hz):
-0.0271 0.0000 0.0000
0.0000 -0.0271 0.0000
0.0000 0.0000 -0.0271
Spin-dipolar contribution to J (Hz):
0.0174 0.0056 -0.0004
0.0012 0.0186 0.0007
-0.0006 0.0002 0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0631 0.0577 0.0211
0.0577 -0.0090 -0.0148
0.0211 -0.0148 0.0721
Total spin-spin coupling tensor J (Hz):
0.0211 0.0024 -0.0012
0.0030 -0.0728 -0.0093
-0.0003 -0.0090 0.0154
Diagonalized JT*J matrix:
J[14,17](DSO) -1.922 -0.007 -1.695 iso= -1.208
J[14,17](PSO) 1.880 0.098 1.645 iso= 1.208
J[14,17](FC) -0.027 -0.027 -0.027 iso= -0.027
J[14,17](SD) 0.010 0.018 0.018 iso= 0.015
J[14,17](SD/FC) 0.075 -0.059 -0.015 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 0.016 0.021 -0.074 iso= -0.012
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7896
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0580 -0.0146 0.3271
-0.3140 -7.1852 1.1144
-3.8419 -8.5883 7.0434
Paramagnetic contribution to J (Hz):
4.8726 0.3685 -0.7102
0.5933 6.5324 -1.5287
3.3892 7.5450 -4.6900
Fermi-contact contribution to J (Hz):
-14.6617 0.0000 0.0000
0.0000 -14.6617 0.0000
0.0000 0.0000 -14.6617
Spin-dipolar contribution to J (Hz):
0.0474 0.4434 0.2883
0.4723 0.6713 0.4466
-0.2455 -0.3305 0.7001
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.2923 -3.1019 -0.2918
-3.1019 -0.7559 -0.2757
-0.2918 -0.2757 -1.5361
Total spin-spin coupling tensor J (Hz):
-13.5073 -2.3046 -0.3866
-2.3504 -15.3990 -0.2434
-0.9899 -1.6495 -13.1443
Diagonalized JT*J matrix:
J[15,16](DSO) -6.275 8.158 -8.083 iso= -2.067
J[15,16](PSO) 4.962 -5.578 7.331 iso= 2.238
J[15,16](FC) -14.662 -14.662 -14.662 iso= -14.662
J[15,16](SD) -0.182 0.683 0.917 iso= 0.473
J[15,16](SD/FC) 4.218 -1.421 -2.797 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) -11.939 -12.819 -17.292 iso= -14.017
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
9 H 13 H 14 H 15 H 16 H 17 H
9 H 0.000 0.000 0.000 0.017 0.000 2.506
13 H 0.000 0.000 -0.213 -12.099 -11.683 0.000
14 H 0.000 -0.213 0.000 -0.804 -1.143 -0.012
15 H 0.017 -12.099 -0.804 0.000 -14.017 0.000
16 H 0.000 -11.683 -1.143 -14.017 0.000 0.000
17 H 2.506 0.000 -0.012 0.000 0.000 0.000
NMR spin-spin coupling calculation done in 7.7 sec
Maximum memory used throughout the entire PROP-calculation: 333.5 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_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 ... 1557.602 sec (= 25.960 min)
Startup calculation ... 21.612 sec (= 0.360 min) 1.4 %
SCF iterations ... 1086.967 sec (= 18.116 min) 69.8 %
Property integrals ... 10.614 sec (= 0.177 min) 0.7 %
SCF Response ... 429.122 sec (= 7.152 min) 27.6 %
Property calculations ... 9.288 sec (= 0.155 min) 0.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 25 minutes 57 seconds 850 msec
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