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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
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 SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jun 11 11:58:56 2026
* Host name: algochem-pc1
* Process ID: 51604
* Working dir.: /home/kilian/NMRProject/TMS
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Si 0.000000 -0.000000 -0.000000
C 1.094446 1.094446 1.094446
H 1.749078 1.749078 0.482207
H 1.749078 0.482207 1.749078
H 0.482206 1.749078 1.749078
C -1.094446 -1.094446 1.094446
H -1.749078 -0.482207 1.749078
H -1.749078 -1.749078 0.482207
H -0.482207 -1.749078 1.749078
C 1.094446 -1.094446 -1.094446
H 0.482207 -1.749078 -1.749078
H 1.749078 -0.482207 -1.749078
H 1.749078 -1.749078 -0.482207
C -1.094446 1.094446 -1.094446
H -1.749078 0.482207 -1.749078
H -1.749078 1.749078 -0.482207
H -0.482207 1.749078 -1.749078
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000
1 C 6.0000 0 12.011 2.068203 2.068203 2.068203
2 H 1.0000 0 1.008 3.305278 3.305278 0.911239
3 H 1.0000 0 1.008 3.305278 0.911239 3.305278
4 H 1.0000 0 1.008 0.911237 3.305278 3.305278
5 C 6.0000 0 12.011 -2.068203 -2.068203 2.068203
6 H 1.0000 0 1.008 -3.305278 -0.911239 3.305278
7 H 1.0000 0 1.008 -3.305278 -3.305278 0.911239
8 H 1.0000 0 1.008 -0.911239 -3.305278 3.305278
9 C 6.0000 0 12.011 2.068203 -2.068203 -2.068203
10 H 1.0000 0 1.008 0.911239 -3.305278 -3.305278
11 H 1.0000 0 1.008 3.305278 -0.911239 -3.305278
12 H 1.0000 0 1.008 3.305278 -3.305278 -0.911239
13 C 6.0000 0 12.011 -2.068203 2.068203 -2.068203
14 H 1.0000 0 1.008 -3.305278 0.911239 -3.305278
15 H 1.0000 0 1.008 -3.305278 3.305278 -0.911239
16 H 1.0000 0 1.008 -0.911239 3.305278 -3.305278
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.895636078141 0.00000000 0.00000000
H 2 1 0 1.109920134050 111.25832471 0.00000000
H 2 1 3 1.109920134050 111.25832471 240.00000000
H 2 1 3 1.109920685656 111.25828165 120.00000000
C 1 2 3 1.895636078141 109.47122063 180.00000085
H 6 1 2 1.109920134050 111.25832471 60.00000000
H 6 1 2 1.109920134050 111.25832471 180.00000085
H 6 1 2 1.109920134050 111.25832471 300.00000000
C 1 2 3 1.895636078141 109.47122063 60.00000000
H 10 1 2 1.109920134050 111.25832471 180.00000085
H 10 1 2 1.109920134050 111.25832471 300.00000000
H 10 1 2 1.109920134050 111.25832471 60.00000000
C 1 2 3 1.895636078141 109.47122063 300.00000000
H 14 1 2 1.109920134050 111.25832471 179.99999915
H 14 1 2 1.109920134050 111.25832471 300.00000000
H 14 1 2 1.109920134050 111.25832471 60.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 3.582233037266 0.00000000 0.00000000
H 2 1 0 2.097445083879 111.25832471 0.00000000
H 2 1 3 2.097445083879 111.25832471 240.00000000
H 2 1 3 2.097446126265 111.25828165 120.00000000
C 1 2 3 3.582233037266 109.47122063 180.00000085
H 6 1 2 2.097445083879 111.25832471 60.00000000
H 6 1 2 2.097445083879 111.25832471 180.00000085
H 6 1 2 2.097445083879 111.25832471 300.00000000
C 1 2 3 3.582233037266 109.47122063 60.00000000
H 10 1 2 2.097445083879 111.25832471 180.00000085
H 10 1 2 2.097445083879 111.25832471 300.00000000
H 10 1 2 2.097445083879 111.25832471 60.00000000
C 1 2 3 3.582233037266 109.47122063 300.00000000
H 14 1 2 2.097445083879 111.25832471 179.99999915
H 14 1 2 2.097445083879 111.25832471 300.00000000
H 14 1 2 2.097445083879 111.25832471 60.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 21s14p4d2f1g contracted to 6s9p4d2f1g pattern {1152111/611111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
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
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
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
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
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
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
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
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
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
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
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 ... 17
Number of basis functions ... 760
Number of shells ... 234
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 ... 3303
# of shells in Aux-J ... 799
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 3303
# of shells in Aux-JK ... 799
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 3303
# of shells in Aux-C ... 799
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 234
=> 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 ... 27495
Shell pairs after pre-screening ... 23661
Total number of primitive shell pairs ... 70566
Primitive shell pairs kept ... 44948
la=0 lb=0: 2669 shell pairs
la=1 lb=0: 5950 shell pairs
la=1 lb=1: 3191 shell pairs
la=2 lb=0: 2984 shell pairs
la=2 lb=1: 3172 shell pairs
la=2 lb=2: 830 shell pairs
la=3 lb=0: 1448 shell pairs
la=3 lb=1: 1466 shell pairs
la=3 lb=2: 748 shell pairs
la=3 lb=3: 187 shell pairs
la=4 lb=0: 346 shell pairs
la=4 lb=1: 361 shell pairs
la=4 lb=2: 196 shell pairs
la=4 lb=3: 98 shell pairs
la=4 lb=4: 15 shell pairs
Checking whether 4 symmetric matrices of dimension 760 fit in memory
:Max Core in MB = 4096.00
MB in use = 37.34
MB left = 4058.66
MB needed = 8.83
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543215340675 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.818e-05
Time for diagonalization ... 0.056 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.026 sec
Total time needed ... 0.085 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.
Core-polarized basis detected: some atoms will have their core
angular grid increased.
Total number of grid points ... 75820
Total number of batches ... 1193
Average number of points per batch ... 63
Average number of grid points per atom ... 4460
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 61.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 3303
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 50
Basis Dimension Dim .... 760
Nuclear Repulsion ENuc .... 243.5432153407 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 ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 49.997186352
EX = -44.176831620
EC = -1.649630344
EX+EC = -45.826461964
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 0.9 sec
Maximum memory used throughout the entire GUESS-calculation: 58.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
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 -449.0334289585458691 0.00e+00 1.17e-03 2.65e-02 2.17e-01 0.700 1.7
2 -449.1845771451805831 -1.51e-01 8.03e-04 1.39e-02 1.00e-01 0.700 1.7
***Turning on AO-DIIS***
3 -449.2378009229918234 -5.32e-02 3.55e-04 3.57e-03 2.66e-02 0.700 1.6
4 -449.2675973448988316 -2.98e-02 7.40e-04 1.73e-02 1.65e-02 0.000 1.5
5 -449.3349177096614540 -6.73e-02 1.46e-04 6.55e-03 9.87e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -449.3358011187926877 -8.83e-04 7.33e-05 2.03e-03 2.12e-03 1.6
*** Restarting incremental Fock matrix formation ***
7 -449.3358668030265335 -6.57e-05 7.33e-05 1.49e-03 3.48e-04 1.6
8 -449.3358693401937671 -2.54e-06 1.58e-05 3.21e-04 3.19e-04 1.4
9 -449.3358747002426981 -5.36e-06 1.01e-05 1.31e-04 5.36e-05 1.4
10 -449.3358748549184156 -1.55e-07 1.60e-06 1.22e-04 3.72e-05 1.3
11 -449.3358748620423739 -7.12e-09 2.18e-06 3.43e-05 1.78e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -449.33587489944875 Eh -12227.05077 eV
Components:
Nuclear Repulsion : 243.54321534067518 Eh 6627.14781 eV
Electronic Energy : -692.87909024012390 Eh -18854.19857 eV
One Electron Energy: -1098.41423660770306 Eh -29889.37092 eV
Two Electron Energy: 405.53514636757916 Eh 11035.17235 eV
Virial components:
Potential Energy : -897.02903603615709 Eh -24409.40102 eV
Kinetic Energy : 447.69316113670828 Eh 12182.35025 eV
Virial Ratio : 2.00366928491507
DFT components:
N(Alpha) : 25.000287168763 electrons
N(Beta) : 25.000287168763 electrons
N(Total) : 50.000574337527 electrons
E(X) : -45.527536134047 Eh
E(C) : -1.659200161585 Eh
E(XC) : -47.186736295632 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.1240e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4257e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1815e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1233e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7764e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.9325e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -65.640214 -1786.1610
1 2.0000 -9.966860 -271.2120
2 2.0000 -9.966860 -271.2120
3 2.0000 -9.966860 -271.2120
4 2.0000 -9.966859 -271.2120
5 2.0000 -5.083394 -138.3262
6 2.0000 -3.457178 -94.0746
7 2.0000 -3.457178 -94.0746
8 2.0000 -3.457178 -94.0746
9 2.0000 -0.661425 -17.9983
10 2.0000 -0.621024 -16.8989
11 2.0000 -0.621024 -16.8989
12 2.0000 -0.621024 -16.8989
13 2.0000 -0.411321 -11.1926
14 2.0000 -0.370764 -10.0890
15 2.0000 -0.370764 -10.0890
16 2.0000 -0.370763 -10.0890
17 2.0000 -0.356478 -9.7003
18 2.0000 -0.356478 -9.7003
19 2.0000 -0.340019 -9.2524
20 2.0000 -0.340019 -9.2524
21 2.0000 -0.340019 -9.2524
22 2.0000 -0.262696 -7.1483
23 2.0000 -0.262696 -7.1483
24 2.0000 -0.262696 -7.1483
25 0.0000 -0.011477 -0.3123
26 0.0000 0.020141 0.5481
27 0.0000 0.020141 0.5481
28 0.0000 0.020141 0.5481
29 0.0000 0.036426 0.9912
30 0.0000 0.036427 0.9912
31 0.0000 0.036427 0.9912
32 0.0000 0.061985 1.6867
33 0.0000 0.061985 1.6867
34 0.0000 0.072929 1.9845
35 0.0000 0.083362 2.2684
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 Si: 0.373986
1 C : -0.399321
2 H : 0.101936
3 H : 0.101949
4 H : 0.101938
5 C : -0.399313
6 H : 0.101942
7 H : 0.101931
8 H : 0.101946
9 C : -0.399320
10 H : 0.101947
11 H : 0.101929
12 H : 0.101947
13 C : -0.399336
14 H : 0.101946
15 H : 0.101948
16 H : 0.101944
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 Sis : 5.186951 s : 5.186951
pz : 2.657238 p : 7.971719
px : 2.657241
py : 2.657240
dz2 : 0.052066 d : 0.425640
dxz : 0.107170
dyz : 0.107170
dx2y2 : 0.052066
dxy : 0.107169
f0 : 0.003349 f : 0.038486
f+1 : 0.006505
f-1 : 0.006505
f+2 : 0.008399
f-2 : 0.003241
f+3 : 0.005243
f-3 : 0.005243
g0 : 0.000193 g : 0.003218
g+1 : 0.000295
g-1 : 0.000295
g+2 : 0.000219
g-2 : 0.000621
g+3 : 0.000574
g-3 : 0.000574
g+4 : 0.000200
g-4 : 0.000248
1 C s : 3.202876 s : 3.202876
pz : 1.045298 p : 3.135890
px : 1.045297
py : 1.045294
dz2 : 0.002745 d : 0.057685
dxz : 0.017398
dyz : 0.017398
dx2y2 : 0.002746
dxy : 0.017398
f0 : 0.000496 f : 0.002624
f+1 : 0.000281
f-1 : 0.000281
f+2 : 0.000151
f-2 : 0.000682
f+3 : 0.000367
f-3 : 0.000367
g0 : 0.000007 g : 0.000246
g+1 : 0.000011
g-1 : 0.000011
g+2 : 0.000001
g-2 : 0.000076
g+3 : 0.000067
g-3 : 0.000067
g+4 : 0.000005
g-4 : 0.000001
2 H s : 0.843596 s : 0.843596
pz : 0.014553 p : 0.049547
px : 0.017497
py : 0.017497
dz2 : 0.001106 d : 0.004828
dxz : 0.000818
dyz : 0.000818
dx2y2 : 0.001000
dxy : 0.001085
f0 : 0.000014 f : 0.000094
f+1 : 0.000005
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000010
3 H s : 0.843584 s : 0.843584
pz : 0.017497 p : 0.049546
px : 0.017496
py : 0.014553
dz2 : 0.001027 d : 0.004828
dxz : 0.001085
dyz : 0.000818
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000009
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000007
f-3 : 0.000010
4 H s : 0.843594 s : 0.843594
pz : 0.017497 p : 0.049546
px : 0.014553
py : 0.017496
dz2 : 0.001027 d : 0.004828
dxz : 0.000818
dyz : 0.001085
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000008
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000007
5 C s : 3.202877 s : 3.202877
pz : 1.045296 p : 3.135881
px : 1.045292
py : 1.045293
dz2 : 0.002745 d : 0.057684
dxz : 0.017398
dyz : 0.017398
dx2y2 : 0.002745
dxy : 0.017398
f0 : 0.000496 f : 0.002624
f+1 : 0.000281
f-1 : 0.000281
f+2 : 0.000151
f-2 : 0.000682
f+3 : 0.000367
f-3 : 0.000367
g0 : 0.000007 g : 0.000246
g+1 : 0.000011
g-1 : 0.000011
g+2 : 0.000001
g-2 : 0.000076
g+3 : 0.000067
g-3 : 0.000067
g+4 : 0.000005
g-4 : 0.000001
6 H s : 0.843590 s : 0.843590
pz : 0.017497 p : 0.049546
px : 0.017496
py : 0.014553
dz2 : 0.001027 d : 0.004828
dxz : 0.001085
dyz : 0.000818
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000009
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000007
f-3 : 0.000010
7 H s : 0.843601 s : 0.843601
pz : 0.014553 p : 0.049546
px : 0.017496
py : 0.017496
dz2 : 0.001106 d : 0.004828
dxz : 0.000818
dyz : 0.000818
dx2y2 : 0.001000
dxy : 0.001085
f0 : 0.000014 f : 0.000094
f+1 : 0.000005
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000010
8 H s : 0.843587 s : 0.843587
pz : 0.017496 p : 0.049546
px : 0.014553
py : 0.017496
dz2 : 0.001027 d : 0.004828
dxz : 0.000818
dyz : 0.001085
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000008
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000007
9 C s : 3.202878 s : 3.202878
pz : 1.045296 p : 3.135887
px : 1.045294
py : 1.045298
dz2 : 0.002746 d : 0.057685
dxz : 0.017398
dyz : 0.017398
dx2y2 : 0.002745
dxy : 0.017398
f0 : 0.000496 f : 0.002624
f+1 : 0.000281
f-1 : 0.000281
f+2 : 0.000151
f-2 : 0.000682
f+3 : 0.000367
f-3 : 0.000367
g0 : 0.000007 g : 0.000246
g+1 : 0.000011
g-1 : 0.000011
g+2 : 0.000001
g-2 : 0.000076
g+3 : 0.000067
g-3 : 0.000067
g+4 : 0.000005
g-4 : 0.000001
10 H s : 0.843586 s : 0.843586
pz : 0.017496 p : 0.049546
px : 0.014553
py : 0.017497
dz2 : 0.001027 d : 0.004828
dxz : 0.000818
dyz : 0.001085
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000008
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000007
11 H s : 0.843603 s : 0.843603
pz : 0.017497 p : 0.049547
px : 0.017497
py : 0.014553
dz2 : 0.001027 d : 0.004828
dxz : 0.001085
dyz : 0.000818
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000009
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000007
f-3 : 0.000010
12 H s : 0.843586 s : 0.843586
pz : 0.014553 p : 0.049545
px : 0.017496
py : 0.017496
dz2 : 0.001106 d : 0.004828
dxz : 0.000818
dyz : 0.000818
dx2y2 : 0.001000
dxy : 0.001085
f0 : 0.000014 f : 0.000094
f+1 : 0.000005
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000010
13 C s : 3.202885 s : 3.202885
pz : 1.045298 p : 3.135895
px : 1.045299
py : 1.045299
dz2 : 0.002746 d : 0.057686
dxz : 0.017398
dyz : 0.017398
dx2y2 : 0.002746
dxy : 0.017398
f0 : 0.000496 f : 0.002624
f+1 : 0.000281
f-1 : 0.000281
f+2 : 0.000151
f-2 : 0.000682
f+3 : 0.000367
f-3 : 0.000367
g0 : 0.000007 g : 0.000246
g+1 : 0.000011
g-1 : 0.000011
g+2 : 0.000001
g-2 : 0.000076
g+3 : 0.000067
g-3 : 0.000067
g+4 : 0.000005
g-4 : 0.000001
14 H s : 0.843587 s : 0.843587
pz : 0.017496 p : 0.049546
px : 0.017496
py : 0.014553
dz2 : 0.001027 d : 0.004828
dxz : 0.001085
dyz : 0.000818
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000009
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000007
f-3 : 0.000010
15 H s : 0.843584 s : 0.843584
pz : 0.014553 p : 0.049546
px : 0.017496
py : 0.017496
dz2 : 0.001106 d : 0.004828
dxz : 0.000818
dyz : 0.000818
dx2y2 : 0.001000
dxy : 0.001085
f0 : 0.000014 f : 0.000094
f+1 : 0.000005
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000010
16 H s : 0.843589 s : 0.843589
pz : 0.017497 p : 0.049546
px : 0.014553
py : 0.017497
dz2 : 0.001027 d : 0.004828
dxz : 0.000818
dyz : 0.001085
dx2y2 : 0.001079
dxy : 0.000818
f0 : 0.000011 f : 0.000094
f+1 : 0.000008
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000046
f+3 : 0.000010
f-3 : 0.000007
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 Si: 0.939268
1 C : 0.113367
2 H : -0.116062
3 H : -0.116061
4 H : -0.116061
5 C : 0.113368
6 H : -0.116061
7 H : -0.116062
8 H : -0.116061
9 C : 0.113367
10 H : -0.116061
11 H : -0.116062
12 H : -0.116061
13 C : 0.113367
14 H : -0.116061
15 H : -0.116061
16 H : -0.116061
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 Sis : 4.444708 s : 4.444708
pz : 2.593735 p : 7.781205
px : 2.593735
py : 2.593735
dz2 : 0.085151 d : 0.682618
dxz : 0.170772
dyz : 0.170772
dx2y2 : 0.085151
dxy : 0.170772
f0 : 0.014040 f : 0.136517
f+1 : 0.021369
f-1 : 0.021369
f+2 : 0.025766
f-2 : 0.017100
f+3 : 0.018437
f-3 : 0.018437
g0 : 0.001043 g : 0.015685
g+1 : 0.001531
g-1 : 0.001531
g+2 : 0.001085
g-2 : 0.002820
g+3 : 0.002636
g-3 : 0.002636
g+4 : 0.001055
g-4 : 0.001347
1 C s : 2.551337 s : 2.551337
pz : 1.009438 p : 3.028315
px : 1.009438
py : 1.009438
dz2 : 0.012563 d : 0.278353
dxz : 0.084409
dyz : 0.084409
dx2y2 : 0.012563
dxy : 0.084409
f0 : 0.005360 f : 0.027834
f+1 : 0.002649
f-1 : 0.002649
f+2 : 0.001022
f-2 : 0.008688
f+3 : 0.003733
f-3 : 0.003733
g0 : 0.000156 g : 0.000794
g+1 : 0.000046
g-1 : 0.000046
g+2 : 0.000007
g-2 : 0.000139
g+3 : 0.000126
g-3 : 0.000126
g+4 : 0.000114
g-4 : 0.000033
2 H s : 0.776498 s : 0.776498
pz : 0.086871 p : 0.270471
px : 0.091800
py : 0.091800
dz2 : 0.014533 d : 0.067442
dxz : 0.012122
dyz : 0.012122
dx2y2 : 0.014454
dxy : 0.014212
f0 : 0.000106 f : 0.001651
f+1 : 0.000258
f-1 : 0.000258
f+2 : 0.000323
f-2 : 0.000271
f+3 : 0.000217
f-3 : 0.000217
3 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.091800
py : 0.086871
dz2 : 0.014473 d : 0.067442
dxz : 0.014212
dyz : 0.012122
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000283
f-1 : 0.000242
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000192
f-3 : 0.000187
4 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.086871
py : 0.091800
dz2 : 0.014473 d : 0.067442
dxz : 0.012122
dyz : 0.014212
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000242
f-1 : 0.000283
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000187
f-3 : 0.000192
5 C s : 2.551337 s : 2.551337
pz : 1.009438 p : 3.028315
px : 1.009438
py : 1.009438
dz2 : 0.012563 d : 0.278353
dxz : 0.084409
dyz : 0.084409
dx2y2 : 0.012563
dxy : 0.084409
f0 : 0.005360 f : 0.027834
f+1 : 0.002649
f-1 : 0.002649
f+2 : 0.001022
f-2 : 0.008688
f+3 : 0.003733
f-3 : 0.003733
g0 : 0.000156 g : 0.000794
g+1 : 0.000046
g-1 : 0.000046
g+2 : 0.000007
g-2 : 0.000139
g+3 : 0.000126
g-3 : 0.000126
g+4 : 0.000114
g-4 : 0.000033
6 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.091800
py : 0.086871
dz2 : 0.014473 d : 0.067442
dxz : 0.014212
dyz : 0.012122
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000283
f-1 : 0.000242
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000192
f-3 : 0.000187
7 H s : 0.776498 s : 0.776498
pz : 0.086871 p : 0.270471
px : 0.091800
py : 0.091800
dz2 : 0.014533 d : 0.067442
dxz : 0.012122
dyz : 0.012122
dx2y2 : 0.014454
dxy : 0.014212
f0 : 0.000106 f : 0.001651
f+1 : 0.000258
f-1 : 0.000258
f+2 : 0.000323
f-2 : 0.000271
f+3 : 0.000217
f-3 : 0.000217
8 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.086871
py : 0.091800
dz2 : 0.014473 d : 0.067442
dxz : 0.012122
dyz : 0.014212
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000242
f-1 : 0.000283
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000187
f-3 : 0.000192
9 C s : 2.551337 s : 2.551337
pz : 1.009438 p : 3.028315
px : 1.009438
py : 1.009438
dz2 : 0.012563 d : 0.278353
dxz : 0.084409
dyz : 0.084409
dx2y2 : 0.012563
dxy : 0.084409
f0 : 0.005360 f : 0.027834
f+1 : 0.002649
f-1 : 0.002649
f+2 : 0.001022
f-2 : 0.008688
f+3 : 0.003733
f-3 : 0.003733
g0 : 0.000156 g : 0.000794
g+1 : 0.000046
g-1 : 0.000046
g+2 : 0.000007
g-2 : 0.000139
g+3 : 0.000126
g-3 : 0.000126
g+4 : 0.000114
g-4 : 0.000033
10 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.086871
py : 0.091800
dz2 : 0.014473 d : 0.067442
dxz : 0.012122
dyz : 0.014212
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000242
f-1 : 0.000283
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000187
f-3 : 0.000192
11 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.091800
py : 0.086871
dz2 : 0.014473 d : 0.067442
dxz : 0.014212
dyz : 0.012122
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000283
f-1 : 0.000242
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000192
f-3 : 0.000187
12 H s : 0.776498 s : 0.776498
pz : 0.086871 p : 0.270471
px : 0.091800
py : 0.091800
dz2 : 0.014533 d : 0.067442
dxz : 0.012122
dyz : 0.012122
dx2y2 : 0.014454
dxy : 0.014212
f0 : 0.000106 f : 0.001651
f+1 : 0.000258
f-1 : 0.000258
f+2 : 0.000323
f-2 : 0.000271
f+3 : 0.000217
f-3 : 0.000217
13 C s : 2.551337 s : 2.551337
pz : 1.009438 p : 3.028315
px : 1.009438
py : 1.009438
dz2 : 0.012563 d : 0.278353
dxz : 0.084409
dyz : 0.084409
dx2y2 : 0.012563
dxy : 0.084409
f0 : 0.005360 f : 0.027834
f+1 : 0.002649
f-1 : 0.002649
f+2 : 0.001022
f-2 : 0.008688
f+3 : 0.003733
f-3 : 0.003733
g0 : 0.000156 g : 0.000794
g+1 : 0.000046
g-1 : 0.000046
g+2 : 0.000007
g-2 : 0.000139
g+3 : 0.000126
g-3 : 0.000126
g+4 : 0.000114
g-4 : 0.000033
14 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.091800
py : 0.086871
dz2 : 0.014473 d : 0.067442
dxz : 0.014212
dyz : 0.012122
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000283
f-1 : 0.000242
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000192
f-3 : 0.000187
15 H s : 0.776498 s : 0.776498
pz : 0.086871 p : 0.270471
px : 0.091800
py : 0.091800
dz2 : 0.014533 d : 0.067442
dxz : 0.012122
dyz : 0.012122
dx2y2 : 0.014454
dxy : 0.014212
f0 : 0.000106 f : 0.001651
f+1 : 0.000258
f-1 : 0.000258
f+2 : 0.000323
f-2 : 0.000271
f+3 : 0.000217
f-3 : 0.000217
16 H s : 0.776498 s : 0.776498
pz : 0.091800 p : 0.270471
px : 0.086871
py : 0.091800
dz2 : 0.014473 d : 0.067442
dxz : 0.012122
dyz : 0.014212
dx2y2 : 0.014513
dxy : 0.012122
f0 : 0.000106 f : 0.001651
f+1 : 0.000242
f-1 : 0.000283
f+2 : 0.000369
f-2 : 0.000271
f+3 : 0.000187
f-3 : 0.000192
*****************************
* 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 Si 13.6260 14.0000 0.3740 4.2296 4.2296 0.0000
1 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000
2 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000
3 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
4 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
5 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000
6 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
7 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000
8 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
9 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000
10 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
11 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
12 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000
13 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000
14 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
15 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000
16 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000
Mayer bond orders larger than 0.100000
B( 0-Si, 1-C ) : 0.9683 B( 0-Si, 5-C ) : 0.9683 B( 0-Si, 9-C ) : 0.9683
B( 0-Si, 13-C ) : 0.9683 B( 1-C , 2-H ) : 0.9824 B( 1-C , 3-H ) : 0.9824
B( 1-C , 4-H ) : 0.9824 B( 5-C , 6-H ) : 0.9824 B( 5-C , 7-H ) : 0.9824
B( 5-C , 8-H ) : 0.9824 B( 9-C , 10-H ) : 0.9824 B( 9-C , 11-H ) : 0.9824
B( 9-C , 12-H ) : 0.9824 B( 13-C , 14-H ) : 0.9824 B( 13-C , 15-H ) : 0.9824
B( 13-C , 16-H ) : 0.9824
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 18 sec
Total time .... 18.356 sec
Sum of individual times .... 17.292 sec ( 94.2%)
SCF preparation .... 0.471 sec ( 2.6%)
Fock matrix formation .... 14.630 sec ( 79.7%)
Startup .... 0.039 sec ( 0.3% of F)
Split-RI-J .... 8.962 sec ( 61.3% of F)
XC integration .... 6.509 sec ( 44.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.571 sec ( 8.8% of XC)
Density eval. .... 2.354 sec ( 36.2% of XC)
XC-Functional eval. .... 0.062 sec ( 0.9% of XC)
XC-Potential eval. .... 3.337 sec ( 51.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.162 sec ( 0.9%)
Total Energy calculation .... 0.065 sec ( 0.4%)
Population analysis .... 0.097 sec ( 0.5%)
Orbital Transformation .... 0.259 sec ( 1.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.050 sec ( 5.7%)
SOSCF solution .... 0.559 sec ( 3.0%)
Finished LeanSCF after 18.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 73.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 17
Number of basis functions ... 760
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... YES
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... NO ( 0 nuclei)
Geometric perturbations ... NO ( 17 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0000, 0.0000, -0.0000)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.1 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 5.9 sec)
DFT XC-terms ... done ( 11.0 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 25 NV= 735
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.1 sec)
Recalculating density on grid ... done ( 0.3 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 2.1 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 19.8 sec)
Property integrals calculated in 19.9 sec
Maximum memory used throughout the entire PROPINT-calculation: 147.7 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -449.335874899449
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 17
Number of basis functions ... 760
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... YES
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.000000 0.000000 -0.000000
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 51 perturbations)
Nucleus-orbit perturbations ... NO ( 0 perturbations)
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 3
Total number of triplet perturbations ... 0
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 760
Dimension of the CPSCF-problem ... 18375
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 8.9974e-02 ( 0.7 sec 0/ 3 done)
ITERATION 1: ||err||_max = 7.2493e-04 ( 0.6 sec 0/ 3 done)
ITERATION 2: ||err||_max = 8.6813e-06 ( 0.6 sec 3/ 3 done)
CP-SCF equations solved in 1.9 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 89.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 17
Number of basis functions ... 760
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 ... -0.000000 0.000000 -0.000000
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... YES ( 17 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -449.3358748994487541 Eh
Basis : AO
X Y Z
Electronic contribution: 0.000000762 -0.000000089 -0.000000011
Nuclear contribution : -0.000000810 0.000000000 -0.000000000
-----------------------------------------
Total Dipole Moment : -0.000000048 -0.000000089 -0.000000011
-----------------------------------------
Magnitude (a.u.) : 0.000000102
Magnitude (Debye) : 0.000000260
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.101362 0.101362 0.101362
Rotational constants in MHz : 3038.769918 3038.769880 3038.769825
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000000 -0.000000 -0.000000
x,y,z [Debye]: 0.000000 -0.000000 -0.000000
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.7 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0Si:
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
884.393 0.000 -0.000
0.000 884.393 0.000
-0.000 -0.000 884.393
Paramagnetic contribution to the shielding tensor (ppm):
-544.568 -0.000 0.000
-0.000 -544.568 0.000
0.000 0.000 -544.568
Total shielding tensor (ppm):
339.825 0.000 0.000
0.000 339.825 0.000
0.000 0.000 339.825
Diagonalized sT*s matrix:
sDSO 884.393 884.393 884.393 iso= 884.393
sPSO -544.568 -544.568 -544.568 iso= -544.568
--------------- --------------- ---------------
Total 339.825 339.825 339.825 iso= 339.825
Orientation:
X 0.9433905 -0.0585327 0.3264785
Y -0.1868534 0.7194662 0.6689201
Z -0.2740440 -0.6920565 0.6678006
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.621 6.722 6.722
6.722 250.621 6.722
6.722 6.722 250.621
Paramagnetic contribution to the shielding tensor (ppm):
-70.889 -4.306 -4.306
-4.306 -70.889 -4.306
-4.305 -4.306 -70.889
Total shielding tensor (ppm):
179.732 2.416 2.416
2.416 179.732 2.416
2.416 2.416 179.732
Diagonalized sT*s matrix:
sDSO 243.899 243.899 264.065 iso= 250.621
sPSO -66.583 -66.584 -79.500 iso= -70.889
--------------- --------------- ---------------
Total 177.316 177.316 184.565 iso= 179.732
Orientation:
X 0.0370409 0.8156583 0.5773470
Y -0.7248988 -0.3757475 0.5773521
Z 0.6878588 -0.4399038 0.5773517
--------------
Nucleus 2H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 9.381 -1.214
9.380 32.631 -1.214
-3.578 -3.578 26.263
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 -4.949 -0.684
-4.949 -0.738 -0.684
1.972 1.972 3.282
Total shielding tensor (ppm):
31.893 4.431 -1.899
4.431 31.893 -1.899
-1.606 -1.606 29.545
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.7071067 0.2215794 -0.6714929
Y -0.7071069 0.2215794 -0.6714927
Z 0.0000000 0.9496342 0.3133606
--------------
Nucleus 3H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 -1.214 9.381
-3.578 26.263 -3.578
9.380 -1.214 32.631
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 -0.684 -4.949
1.972 3.282 1.972
-4.949 -0.684 -0.738
Total shielding tensor (ppm):
31.893 -1.899 4.431
-1.606 29.545 -1.606
4.431 -1.899 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.508
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X -0.7071067 0.2215795 0.6714928
Y 0.0000001 0.9496342 -0.3133606
Z 0.7071069 0.2215793 0.6714927
--------------
Nucleus 4H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.263 -3.578 -3.578
-1.214 32.631 9.381
-1.214 9.381 32.631
Paramagnetic contribution to the shielding tensor (ppm):
3.282 1.972 1.972
-0.684 -0.738 -4.949
-0.684 -4.949 -0.738
Total shielding tensor (ppm):
29.545 -1.606 -1.606
-1.899 31.893 4.431
-1.899 4.431 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.0000001 0.9496341 -0.3133609
Y 0.7071068 0.2215795 0.6714927
Z -0.7071067 0.2215797 0.6714927
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.621 6.722 -6.722
6.722 250.621 -6.722
-6.722 -6.722 250.621
Paramagnetic contribution to the shielding tensor (ppm):
-70.889 -4.305 4.305
-4.305 -70.889 4.305
4.306 4.306 -70.889
Total shielding tensor (ppm):
179.732 2.416 -2.416
2.416 179.732 -2.416
-2.416 -2.416 179.732
Diagonalized sT*s matrix:
sDSO 243.899 243.899 264.065 iso= 250.621
sPSO -66.584 -66.583 -79.500 iso= -70.889
--------------- --------------- ---------------
Total 177.316 177.316 184.565 iso= 179.732
Orientation:
X 0.7935071 0.1923872 -0.5773505
Y -0.5633660 0.5910037 -0.5773502
Z 0.2301415 0.7833912 0.5773501
--------------
Nucleus 6H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 -1.214 -9.380
-3.578 26.263 3.578
-9.380 1.214 32.631
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 -0.684 4.949
1.972 3.282 -1.972
4.949 0.684 -0.738
Total shielding tensor (ppm):
31.893 -1.899 -4.431
-1.606 29.545 1.606
-4.431 1.899 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X -0.7071067 0.2215797 -0.6714928
Y 0.0000005 0.9496342 0.3133606
Z -0.7071069 -0.2215790 0.6714928
--------------
Nucleus 7H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 9.381 1.214
9.381 32.631 1.214
3.578 3.578 26.263
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 -4.949 0.684
-4.949 -0.738 0.684
-1.972 -1.972 3.282
Total shielding tensor (ppm):
31.893 4.431 1.899
4.431 31.893 1.899
1.606 1.606 29.545
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.7071069 0.2215792 0.6714928
Y -0.7071067 0.2215796 0.6714928
Z -0.0000003 -0.9496342 0.3133606
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.263 -3.578 3.578
-1.214 32.631 -9.380
1.214 -9.381 32.631
Paramagnetic contribution to the shielding tensor (ppm):
3.282 1.972 -1.972
-0.684 -0.738 4.949
0.684 4.949 -0.738
Total shielding tensor (ppm):
29.545 -1.606 1.606
-1.899 31.893 -4.431
1.899 -4.431 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.508
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X -0.0000005 0.9496342 0.3133606
Y 0.7071067 0.2215797 -0.6714928
Z 0.7071069 -0.2215791 0.6714928
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.621 -6.721 -6.722
-6.722 250.621 6.722
-6.722 6.722 250.621
Paramagnetic contribution to the shielding tensor (ppm):
-70.889 4.305 4.306
4.306 -70.889 -4.306
4.306 -4.306 -70.889
Total shielding tensor (ppm):
179.732 -2.416 -2.416
-2.416 179.732 2.416
-2.416 2.416 179.732
Diagonalized sT*s matrix:
sDSO 243.899 243.899 264.065 iso= 250.621
sPSO -66.583 -66.584 -79.500 iso= -70.889
--------------- --------------- ---------------
Total 177.316 177.316 184.565 iso= 179.732
Orientation:
X -0.6214234 0.5296218 -0.5773506
Y 0.1479545 0.8029799 0.5773498
Z -0.7693779 -0.2733570 0.5773505
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.263 3.578 3.578
1.214 32.631 9.381
1.214 9.380 32.631
Paramagnetic contribution to the shielding tensor (ppm):
3.282 -1.972 -1.972
0.684 -0.738 -4.949
0.684 -4.949 -0.738
Total shielding tensor (ppm):
29.545 1.606 1.606
1.899 31.893 4.431
1.899 4.431 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X -0.0000002 0.9496342 0.3133605
Y 0.7071068 -0.2215792 0.6714928
Z -0.7071068 -0.2215795 0.6714928
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 1.214 -9.381
3.578 26.263 -3.578
-9.381 -1.214 32.631
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 0.684 4.949
-1.972 3.282 1.972
4.949 -0.684 -0.738
Total shielding tensor (ppm):
31.893 1.899 -4.431
1.606 29.545 -1.606
-4.431 -1.899 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.7071067 0.2215796 -0.6714928
Y 0.0000003 -0.9496342 -0.3133606
Z 0.7071069 -0.2215791 0.6714928
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 -9.380 1.214
-9.381 32.631 -1.214
3.578 -3.578 26.263
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 4.949 0.684
4.949 -0.738 -0.684
-1.972 1.972 3.282
Total shielding tensor (ppm):
31.893 -4.431 1.899
-4.431 31.893 -1.899
1.606 -1.606 29.545
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.508
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.7071067 -0.2215796 0.6714928
Y 0.7071068 0.2215791 -0.6714928
Z 0.0000003 0.9496342 0.3133606
--------------
Nucleus 13C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.621 -6.722 6.722
-6.722 250.621 -6.722
6.722 -6.722 250.621
Paramagnetic contribution to the shielding tensor (ppm):
-70.889 4.306 -4.306
4.306 -70.889 4.306
-4.306 4.306 -70.889
Total shielding tensor (ppm):
179.732 -2.416 2.416
-2.416 179.732 -2.416
2.416 -2.416 179.732
Diagonalized sT*s matrix:
sDSO 243.899 243.899 264.066 iso= 250.621
sPSO -66.583 -66.583 -79.501 iso= -70.889
--------------- --------------- ---------------
Total 177.316 177.316 184.565 iso= 179.732
Orientation:
X -0.5088838 0.6385169 0.5773503
Y 0.2985298 0.7599648 -0.5773504
Z 0.8074139 0.1214480 0.5773501
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 1.214 9.381
3.578 26.263 3.578
9.381 1.214 32.631
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 0.684 -4.949
-1.972 3.282 -1.972
-4.949 0.684 -0.738
Total shielding tensor (ppm):
31.893 1.899 4.431
1.606 29.545 1.606
4.431 1.899 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.508
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.7071068 0.2215793 0.6714928
Y -0.0000002 -0.9496342 0.3133606
Z -0.7071067 0.2215795 0.6714928
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.631 -9.381 -1.214
-9.381 32.631 1.214
-3.578 3.578 26.263
Paramagnetic contribution to the shielding tensor (ppm):
-0.738 4.949 -0.684
4.949 -0.738 0.684
1.972 -1.972 3.282
Total shielding tensor (ppm):
31.893 -4.431 -1.899
-4.431 31.893 1.899
-1.606 1.606 29.545
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.508
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.7071067 -0.2215797 -0.6714928
Y 0.7071069 0.2215791 0.6714928
Z -0.0000004 -0.9496342 0.3133606
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.263 3.578 -3.578
1.214 32.631 -9.381
-1.214 -9.381 32.631
Paramagnetic contribution to the shielding tensor (ppm):
3.282 -1.972 1.972
0.684 -0.738 4.949
-0.684 4.949 -0.738
Total shielding tensor (ppm):
29.545 1.606 -1.606
1.899 31.893 -4.431
-1.899 -4.431 31.893
Diagonalized sT*s matrix:
sDSO 23.251 25.793 42.482 iso= 30.509
sPSO 4.211 2.943 -5.348 iso= 0.602
--------------- --------------- ---------------
Total 27.462 28.736 37.134 iso= 31.111
Orientation:
X 0.0000002 0.9496342 -0.3133606
Y 0.7071068 -0.2215795 -0.6714928
Z 0.7071068 0.2215793 0.6714928
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 Si 339.825 0.000
1 C 179.732 7.249
2 H 31.111 9.035
3 H 31.111 9.035
4 H 31.111 9.035
5 C 179.732 7.249
6 H 31.111 9.035
7 H 31.111 9.035
8 H 31.111 9.035
9 C 179.732 7.249
10 H 31.111 9.035
11 H 31.111 9.035
12 H 31.111 9.035
13 C 179.732 7.249
14 H 31.111 9.035
15 H 31.111 9.035
16 H 31.111 9.035
NMR shielding tensor and spin rotation calculation done in 0.7 sec
Maximum memory used throughout the entire PROP-calculation: 69.7 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
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.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
4. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 46.854 sec (= 0.781 min)
Startup calculation ... 2.042 sec (= 0.034 min) 4.4 %
SCF iterations ... 19.793 sec (= 0.330 min) 42.2 %
Property integrals ... 20.645 sec (= 0.344 min) 44.1 %
SCF Response ... 2.856 sec (= 0.048 min) 6.1 %
Property calculations ... 1.518 sec (= 0.025 min) 3.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 47 seconds 581 msec
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