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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - 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 Aug 27 13:52:37 2026
* Host name: algochem-pc1
* Process ID: 61434
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13}
***********************************
***************************************
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)
---------------------------------
C 0.647379 -1.099217 0.856867
C 0.317340 -0.823428 -0.592442
C -1.127542 -0.469481 -0.839018
C -2.022904 -0.052382 0.090267
C -3.395855 0.319892 -0.210653
C -4.297496 0.745811 0.704061
C 1.249144 0.269017 -1.176946
C 2.706314 0.044601 -0.761169
C 2.857562 0.100621 0.764947
C 1.774394 -0.677528 1.465739
H -0.085060 -1.696685 1.426001
H 0.513810 -1.764348 -1.165304
H -1.453908 -0.519712 -1.894852
H -1.707504 0.021282 1.146825
H -3.701995 0.242145 -1.270300
H -5.325061 1.017500 0.419382
H -4.030095 0.836075 1.770053
H 1.148871 0.297636 -2.281968
H 0.902379 1.257130 -0.802162
H 3.367200 0.793726 -1.244323
H 3.040069 -0.952043 -1.125828
H 2.838334 1.159287 1.116549
H 3.853951 -0.284909 1.072922
H 1.930670 -0.919082 2.531350
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.223369 -2.077219 1.619244
1 C 6.0000 0 12.011 0.599686 -1.556053 -1.119553
2 C 6.0000 0 12.011 -2.130746 -0.887191 -1.585514
3 C 6.0000 0 12.011 -3.822735 -0.098988 0.170580
4 C 6.0000 0 12.011 -6.417236 0.604508 -0.398076
5 C 6.0000 0 12.011 -8.121091 1.409379 1.330482
6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106
7 C 6.0000 0 12.011 5.114192 0.084284 -1.438401
8 C 6.0000 0 12.011 5.400010 0.190146 1.445540
9 C 6.0000 0 12.011 3.353119 -1.280342 2.769845
10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694751
11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105
12 H 1.0000 0 1.008 -2.747488 -0.982113 -3.580751
13 H 1.0000 0 1.008 -3.226715 0.040217 2.167185
14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519
15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517
16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915
17 H 1.0000 0 1.008 2.171052 0.562451 -4.312295
18 H 1.0000 0 1.008 1.705249 2.375631 -1.515866
19 H 1.0000 0 1.008 6.363086 1.499925 -2.351430
20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507
21 H 1.0000 0 1.008 5.363674 2.190735 2.109972
22 H 1.0000 0 1.008 7.282912 -0.538400 2.027529
23 H 1.0000 0 1.008 3.648438 -1.736813 4.783558
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511781032929 0.00000000 0.00000000
C 2 1 0 1.507899929209 114.12783638 0.00000000
C 3 2 1 1.356176720811 126.35319445 18.01683390
C 4 3 2 1.454006611359 124.07910474 177.82604494
C 5 4 3 1.353168573844 124.74057171 180.44662842
C 2 1 3 1.550270846806 111.02575193 125.57075003
C 7 2 1 1.531854256672 111.48050890 43.88860467
C 8 7 2 1.534615340520 110.99718823 299.00114241
C 1 2 3 1.348595393485 123.93336694 220.82151246
H 1 2 3 1.103335130276 116.63957680 41.82118825
H 2 1 3 1.118973537821 107.40162031 242.34898794
H 3 2 1 1.106265499269 115.34684540 195.15349197
H 4 3 2 1.105087486247 119.15705392 358.17715705
H 5 4 3 1.105720606762 116.21672185 0.38417900
H 6 5 4 1.100339436259 121.67350542 179.84020841
H 6 5 4 1.102719288197 121.17492912 359.91099468
H 7 2 1 1.109931233083 109.83027441 167.46811037
H 7 2 1 1.112239323460 108.15554501 283.34402067
H 8 7 2 1.109682999030 110.45377933 176.12245539
H 8 7 2 1.112505213040 109.12634571 59.41269707
H 9 8 7 1.115691436708 110.26344417 282.79553896
H 9 8 7 1.111878150179 110.55555213 167.25073842
H 10 1 2 1.103765068487 119.06297734 179.58735576
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.856852126692 0.00000000 0.00000000
C 2 1 0 2.849517903565 114.12783638 0.00000000
C 3 2 1 2.562802591532 126.35319445 18.01683390
C 4 3 2 2.747674292380 124.07910474 177.82604494
C 5 4 3 2.557118017593 124.74057171 180.44662842
C 2 1 3 2.929587333866 111.02575193 125.57075003
C 7 2 1 2.894785022192 111.48050890 43.88860467
C 8 7 2 2.900002714498 110.99718823 299.00114241
C 1 2 3 2.548475959155 123.93336694 220.82151246
H 1 2 3 2.085001230156 116.63957680 41.82118825
H 2 1 3 2.114553537587 107.40162031 242.34898794
H 3 2 1 2.090538825024 115.34684540 195.15349197
H 4 3 2 2.088312703031 119.15705392 358.17715705
H 5 4 3 2.089509127413 116.21672185 0.38417900
H 6 5 4 2.079340188883 121.67350542 179.84020841
H 6 5 4 2.083837457284 121.17492912 359.91099468
H 7 2 1 2.097466058013 109.83027441 167.46811037
H 7 2 1 2.101827716717 108.15554501 283.34402067
H 8 7 2 2.096996963636 110.45377933 176.12245539
H 8 7 2 2.102330175206 109.12634571 59.41269707
H 9 8 7 2.108351265340 110.26344417 282.79553896
H 9 8 7 2.101145198130 110.55555213 167.25073842
H 10 1 2 2.085813695630 119.06297734 179.58735576
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* 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 ... 24
Number of basis functions ... 1182
Number of shells ... 354
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 ... 5178
# of shells in Aux-J ... 1218
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5178
# of shells in Aux-JK ... 1218
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5178
# of shells in Aux-C ... 1218
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354
=> 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 ... 62835
Shell pairs after pre-screening ... 47227
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 85186
la=0 lb=0: 4912 shell pairs
la=1 lb=0: 11575 shell pairs
la=1 lb=1: 6568 shell pairs
la=2 lb=0: 5796 shell pairs
la=2 lb=1: 6524 shell pairs
la=2 lb=2: 1654 shell pairs
la=3 lb=0: 2784 shell pairs
la=3 lb=1: 2999 shell pairs
la=3 lb=2: 1506 shell pairs
la=3 lb=3: 355 shell pairs
la=4 lb=0: 854 shell pairs
la=4 lb=1: 960 shell pairs
la=4 lb=2: 483 shell pairs
la=4 lb=3: 217 shell pairs
la=4 lb=4: 40 shell pairs
Checking whether 4 symmetric matrices of dimension 1182 fit in memory
:Max Core in MB = 4096.00
MB in use = 67.10
MB left = 4028.90
MB needed = 21.34
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609997826607 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.792e-06
Time for diagonalization ... 0.148 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.089 sec
Total time needed ... 0.247 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 ... 109763
Total number of batches ... 1726
Average number of points per batch ... 63
Average number of grid points per atom ... 4573
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 123.2 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 .... 5178
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1182
Nuclear Repulsion ENuc .... 486.6099978266 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 ( 0.4 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 73.986846010
EX = -55.180755215
EC = -2.409670817
EX+EC = -57.590426033
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 2.3 sec
Maximum memory used throughout the entire GUESS-calculation: 116.6 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 -389.4108386565642945 0.00e+00 1.05e-03 2.00e-02 1.53e-01 0.700 7.6
2 -389.5374859556496290 -1.27e-01 7.56e-04 1.49e-02 7.19e-02 0.700 7.5
***Turning on AO-DIIS***
3 -389.5852754915193259 -4.78e-02 4.06e-04 9.35e-03 2.55e-02 0.700 7.5
4 -389.6129200428416084 -2.76e-02 9.15e-04 2.76e-02 1.46e-02 0.000 8.0
5 -389.6741958505862726 -6.13e-02 1.05e-04 2.34e-03 5.96e-03 0.000 8.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6746973031488892 -5.01e-04 4.79e-05 9.76e-04 1.17e-03 8.0
*** Restarting incremental Fock matrix formation ***
7 -389.6747279581902035 -3.07e-05 5.91e-05 1.82e-03 2.69e-04 7.4
8 -389.6747244212816099 3.54e-06 2.12e-05 6.62e-04 8.76e-04 6.1
9 -389.6747317945888085 -7.37e-06 2.20e-05 5.72e-04 2.88e-04 5.9
10 -389.6747313880584329 4.07e-07 4.97e-06 2.22e-04 1.63e-04 5.8
11 -389.6747330366316078 -1.65e-06 6.72e-06 1.55e-04 8.01e-05 6.9
12 -389.6747328391954284 1.97e-07 2.86e-06 5.70e-05 1.11e-04 7.3
13 -389.6747331860668169 -3.47e-07 1.96e-06 8.72e-05 6.07e-06 5.5
14 -389.6747331362850559 4.98e-08 8.92e-07 2.26e-05 7.79e-06 5.5
15 -389.6747333388673837 -2.03e-07 2.30e-06 9.57e-05 1.45e-06 5.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.67473321504309 Eh -10603.58857 eV
Components:
Nuclear Repulsion : 486.60999782660673 Eh 13241.33122 eV
Electronic Energy : -876.28473104164982 Eh -23844.91978 eV
One Electron Energy: -1488.12098622419876 Eh -40493.83070 eV
Two Electron Energy: 611.83625518254894 Eh 16648.91092 eV
Virial components:
Potential Energy : -777.11294855121605 Eh -21146.31839 eV
Kinetic Energy : 387.43821533617302 Eh 10542.72982 eV
Virial Ratio : 2.00577257944710
DFT components:
N(Alpha) : 37.000031317724 electrons
N(Beta) : 37.000031317724 electrons
N(Total) : 74.000062635448 electrons
E(X) : -57.118217575156 Eh
E(C) : -2.410595749086 Eh
E(XC) : -59.528813324242 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0258e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.5663e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3017e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1653e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4509e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.6689e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.004719 -272.2422
1 2.0000 -9.995254 -271.9847
2 2.0000 -9.994297 -271.9586
3 2.0000 -9.994220 -271.9566
4 2.0000 -9.992400 -271.9070
5 2.0000 -9.991341 -271.8782
6 2.0000 -9.990268 -271.8490
7 2.0000 -9.988415 -271.7986
8 2.0000 -9.986204 -271.7384
9 2.0000 -9.985885 -271.7297
10 2.0000 -0.782676 -21.2977
11 2.0000 -0.743534 -20.2326
12 2.0000 -0.705950 -19.2099
13 2.0000 -0.685302 -18.6480
14 2.0000 -0.653862 -17.7925
15 2.0000 -0.583697 -15.8832
16 2.0000 -0.554010 -15.0754
17 2.0000 -0.526654 -14.3310
18 2.0000 -0.504716 -13.7340
19 2.0000 -0.467294 -12.7157
20 2.0000 -0.449796 -12.2396
21 2.0000 -0.419414 -11.4128
22 2.0000 -0.413017 -11.2388
23 2.0000 -0.395918 -10.7735
24 2.0000 -0.374152 -10.1812
25 2.0000 -0.369305 -10.0493
26 2.0000 -0.356870 -9.7109
27 2.0000 -0.348369 -9.4796
28 2.0000 -0.340938 -9.2774
29 2.0000 -0.329784 -8.9739
30 2.0000 -0.309563 -8.4236
31 2.0000 -0.295068 -8.0292
32 2.0000 -0.291773 -7.9395
33 2.0000 -0.281481 -7.6595
34 2.0000 -0.272531 -7.4159
35 2.0000 -0.220496 -6.0000
36 2.0000 -0.198197 -5.3932
37 0.0000 -0.056300 -1.5320
38 0.0000 -0.022502 -0.6123
39 0.0000 -0.004314 -0.1174
40 0.0000 0.003505 0.0954
41 0.0000 0.011949 0.3252
42 0.0000 0.013527 0.3681
43 0.0000 0.019912 0.5418
44 0.0000 0.025304 0.6885
45 0.0000 0.025631 0.6975
46 0.0000 0.041595 1.1319
47 0.0000 0.043613 1.1868
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.212572
1 C : 0.011969
2 C : -0.158992
3 C : -0.049539
4 C : -0.070752
5 C : -0.266323
6 C : -0.213891
7 C : -0.259894
8 C : -0.167864
9 C : -0.181257
10 H : 0.133354
11 H : 0.104371
12 H : 0.104640
13 H : 0.074922
14 H : 0.079447
15 H : 0.116755
16 H : 0.102498
17 H : 0.125222
18 H : 0.143095
19 H : 0.119837
20 H : 0.123210
21 H : 0.124915
22 H : 0.113500
23 H : 0.103349
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.278669 s : 3.278669
pz : 0.929188 p : 2.840494
px : 0.957023
py : 0.954283
dz2 : 0.009826 d : 0.084300
dxz : 0.023795
dyz : 0.021088
dx2y2 : 0.012636
dxy : 0.016955
f0 : 0.001139 f : 0.008528
f+1 : 0.001928
f-1 : 0.001293
f+2 : 0.000992
f-2 : 0.001184
f+3 : 0.000922
f-3 : 0.001070
g0 : 0.000095 g : 0.000581
g+1 : 0.000094
g-1 : 0.000057
g+2 : 0.000037
g-2 : 0.000051
g+3 : 0.000071
g-3 : 0.000087
g+4 : 0.000057
g-4 : 0.000032
1 C s : 3.331725 s : 3.331725
pz : 0.839797 p : 2.524612
px : 0.777493
py : 0.907322
dz2 : 0.019046 d : 0.122249
dxz : 0.021997
dyz : 0.031663
dx2y2 : 0.029094
dxy : 0.020449
f0 : 0.001160 f : 0.008909
f+1 : 0.001545
f-1 : 0.001323
f+2 : 0.001321
f-2 : 0.000970
f+3 : 0.001153
f-3 : 0.001437
g0 : 0.000093 g : 0.000537
g+1 : 0.000071
g-1 : 0.000069
g+2 : 0.000036
g-2 : 0.000044
g+3 : 0.000038
g-3 : 0.000041
g+4 : 0.000074
g-4 : 0.000072
2 C s : 3.286143 s : 3.286143
pz : 0.969269 p : 2.783443
px : 0.871338
py : 0.942836
dz2 : 0.018879 d : 0.080507
dxz : 0.020563
dyz : 0.007526
dx2y2 : 0.012214
dxy : 0.021326
f0 : 0.001321 f : 0.008344
f+1 : 0.001607
f-1 : 0.000491
f+2 : 0.001594
f-2 : 0.001032
f+3 : 0.001187
f-3 : 0.001112
g0 : 0.000060 g : 0.000554
g+1 : 0.000128
g-1 : 0.000011
g+2 : 0.000079
g-2 : 0.000066
g+3 : 0.000072
g-3 : 0.000060
g+4 : 0.000045
g-4 : 0.000033
3 C s : 3.213391 s : 3.213391
pz : 0.961865 p : 2.745355
px : 0.850627
py : 0.932863
dz2 : 0.017963 d : 0.082199
dxz : 0.017313
dyz : 0.007724
dx2y2 : 0.018592
dxy : 0.020607
f0 : 0.001307 f : 0.008011
f+1 : 0.001455
f-1 : 0.000480
f+2 : 0.001576
f-2 : 0.000899
f+3 : 0.001228
f-3 : 0.001066
g0 : 0.000065 g : 0.000584
g+1 : 0.000131
g-1 : 0.000012
g+2 : 0.000080
g-2 : 0.000067
g+3 : 0.000081
g-3 : 0.000066
g+4 : 0.000044
g-4 : 0.000037
4 C s : 3.191425 s : 3.191425
pz : 0.954773 p : 2.785612
px : 0.900252
py : 0.930587
dz2 : 0.018367 d : 0.085008
dxz : 0.021175
dyz : 0.008452
dx2y2 : 0.015097
dxy : 0.021917
f0 : 0.001286 f : 0.008112
f+1 : 0.001608
f-1 : 0.000501
f+2 : 0.001478
f-2 : 0.000894
f+3 : 0.001237
f-3 : 0.001108
g0 : 0.000068 g : 0.000595
g+1 : 0.000131
g-1 : 0.000013
g+2 : 0.000080
g-2 : 0.000068
g+3 : 0.000083
g-3 : 0.000068
g+4 : 0.000048
g-4 : 0.000036
5 C s : 3.249332 s : 3.249332
pz : 0.979038 p : 2.949415
px : 0.997955
py : 0.972422
dz2 : 0.021206 d : 0.061565
dxz : 0.013279
dyz : 0.006453
dx2y2 : 0.012165
dxy : 0.008462
f0 : 0.000890 f : 0.005555
f+1 : 0.001042
f-1 : 0.000388
f+2 : 0.001115
f-2 : 0.000819
f+3 : 0.000669
f-3 : 0.000632
g0 : 0.000061 g : 0.000457
g+1 : 0.000107
g-1 : 0.000011
g+2 : 0.000058
g-2 : 0.000058
g+3 : 0.000068
g-3 : 0.000061
g+4 : 0.000018
g-4 : 0.000016
6 C s : 3.275423 s : 3.275423
pz : 1.002631 p : 2.822568
px : 0.824672
py : 0.995265
dz2 : 0.033700 d : 0.108140
dxz : 0.014131
dyz : 0.013333
dx2y2 : 0.025741
dxy : 0.021235
f0 : 0.000783 f : 0.007311
f+1 : 0.001091
f-1 : 0.000602
f+2 : 0.001188
f-2 : 0.001005
f+3 : 0.001216
f-3 : 0.001426
g0 : 0.000090 g : 0.000448
g+1 : 0.000045
g-1 : 0.000044
g+2 : 0.000023
g-2 : 0.000023
g+3 : 0.000051
g-3 : 0.000030
g+4 : 0.000060
g-4 : 0.000082
7 C s : 3.308980 s : 3.308980
pz : 0.886001 p : 2.841761
px : 0.909336
py : 1.046424
dz2 : 0.016723 d : 0.101561
dxz : 0.024737
dyz : 0.021644
dx2y2 : 0.015475
dxy : 0.022982
f0 : 0.000982 f : 0.007139
f+1 : 0.001682
f-1 : 0.001114
f+2 : 0.000944
f-2 : 0.000768
f+3 : 0.000697
f-3 : 0.000952
g0 : 0.000092 g : 0.000453
g+1 : 0.000078
g-1 : 0.000078
g+2 : 0.000024
g-2 : 0.000005
g+3 : 0.000036
g-3 : 0.000019
g+4 : 0.000059
g-4 : 0.000062
8 C s : 3.263933 s : 3.263933
pz : 0.867209 p : 2.795727
px : 0.942070
py : 0.986448
dz2 : 0.016386 d : 0.100764
dxz : 0.022432
dyz : 0.021817
dx2y2 : 0.028731
dxy : 0.011400
f0 : 0.000876 f : 0.006977
f+1 : 0.001554
f-1 : 0.001400
f+2 : 0.000843
f-2 : 0.000884
f+3 : 0.000674
f-3 : 0.000746
g0 : 0.000088 g : 0.000463
g+1 : 0.000085
g-1 : 0.000079
g+2 : 0.000013
g-2 : 0.000023
g+3 : 0.000022
g-3 : 0.000043
g+4 : 0.000055
g-4 : 0.000055
9 C s : 3.268323 s : 3.268323
pz : 0.973846 p : 2.816111
px : 0.896257
py : 0.946008
dz2 : 0.031018 d : 0.088083
dxz : 0.009389
dyz : 0.007268
dx2y2 : 0.025385
dxy : 0.015024
f0 : 0.000712 f : 0.008162
f+1 : 0.001890
f-1 : 0.000846
f+2 : 0.001151
f-2 : 0.001158
f+3 : 0.001425
f-3 : 0.000981
g0 : 0.000084 g : 0.000577
g+1 : 0.000074
g-1 : 0.000041
g+2 : 0.000032
g-2 : 0.000055
g+3 : 0.000091
g-3 : 0.000094
g+4 : 0.000064
g-4 : 0.000042
10 H s : 0.819858 s : 0.819858
pz : 0.012490 p : 0.041894
px : 0.015293
py : 0.014110
dz2 : 0.000904 d : 0.004814
dxz : 0.001055
dyz : 0.000796
dx2y2 : 0.000996
dxy : 0.001064
f0 : 0.000016 f : 0.000080
f+1 : -0.000001
f-1 : -0.000001
f+2 : 0.000001
f-2 : 0.000045
f+3 : 0.000005
f-3 : 0.000015
11 H s : 0.835728 s : 0.835728
pz : 0.017515 p : 0.053196
px : 0.017035
py : 0.018646
dz2 : 0.001626 d : 0.006622
dxz : 0.000454
dyz : 0.001514
dx2y2 : 0.001416
dxy : 0.001612
f0 : 0.000016 f : 0.000084
f+1 : 0.000000
f-1 : 0.000005
f+2 : 0.000034
f-2 : 0.000006
f+3 : 0.000008
f-3 : 0.000014
12 H s : 0.846223 s : 0.846223
pz : 0.015415 p : 0.043992
px : 0.011917
py : 0.016661
dz2 : 0.001715 d : 0.005062
dxz : 0.001668
dyz : 0.001248
dx2y2 : 0.000259
dxy : 0.000172
f0 : 0.000043 f : 0.000082
f+1 : 0.000035
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.870180 s : 0.870180
pz : 0.018473 p : 0.049262
px : 0.014890
py : 0.015899
dz2 : 0.002000 d : 0.005553
dxz : 0.001812
dyz : 0.001194
dx2y2 : 0.000305
dxy : 0.000242
f0 : 0.000046 f : 0.000083
f+1 : 0.000033
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.868581 s : 0.868581
pz : 0.018082 p : 0.046646
px : 0.012350
py : 0.016213
dz2 : 0.001742 d : 0.005246
dxz : 0.001832
dyz : 0.001244
dx2y2 : 0.000254
dxy : 0.000174
f0 : 0.000046 f : 0.000080
f+1 : 0.000031
f-1 : 0.000001
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
15 H s : 0.833895 s : 0.833895
pz : 0.010877 p : 0.044821
px : 0.015794
py : 0.018150
dz2 : 0.000486 d : 0.004443
dxz : 0.001287
dyz : 0.000131
dx2y2 : 0.001264
dxy : 0.001274
f0 : 0.000010 f : 0.000087
f+1 : 0.000011
f-1 : 0.000001
f+2 : 0.000013
f-2 : 0.000004
f+3 : 0.000024
f-3 : 0.000023
16 H s : 0.847624 s : 0.847624
pz : 0.016222 p : 0.045260
px : 0.011838
py : 0.017200
dz2 : 0.001641 d : 0.004532
dxz : 0.001400
dyz : 0.001292
dx2y2 : 0.000123
dxy : 0.000075
f0 : 0.000056 f : 0.000086
f+1 : 0.000025
f-1 : 0.000004
f+2 : 0.000000
f-2 : 0.000000
f+3 : -0.000000
f-3 : 0.000000
17 H s : 0.830987 s : 0.830987
pz : 0.010860 p : 0.038215
px : 0.013764
py : 0.013591
dz2 : 0.001607 d : 0.005492
dxz : 0.001839
dyz : 0.001771
dx2y2 : 0.000179
dxy : 0.000096
f0 : 0.000077 f : 0.000085
f+1 : 0.000004
f-1 : 0.000003
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
18 H s : 0.806542 s : 0.806542
pz : 0.013678 p : 0.044751
px : 0.014555
py : 0.016518
dz2 : 0.001021 d : 0.005529
dxz : 0.000282
dyz : 0.001134
dx2y2 : 0.001505
dxy : 0.001587
f0 : 0.000014 f : 0.000083
f+1 : 0.000001
f-1 : 0.000006
f+2 : 0.000015
f-2 : 0.000009
f+3 : 0.000026
f-3 : 0.000012
19 H s : 0.836748 s : 0.836748
pz : 0.013240 p : 0.037736
px : 0.013177
py : 0.011319
dz2 : 0.001214 d : 0.005593
dxz : 0.000845
dyz : 0.000895
dx2y2 : 0.001617
dxy : 0.001022
f0 : 0.000018 f : 0.000086
f+1 : 0.000002
f-1 : 0.000001
f+2 : -0.000000
f-2 : 0.000037
f+3 : 0.000019
f-3 : 0.000010
20 H s : 0.827913 s : 0.827913
pz : 0.015625 p : 0.043326
px : 0.016076
py : 0.011625
dz2 : 0.000971 d : 0.005467
dxz : 0.000314
dyz : 0.001461
dx2y2 : 0.001119
dxy : 0.001603
f0 : 0.000013 f : 0.000083
f+1 : 0.000001
f-1 : 0.000007
f+2 : 0.000015
f-2 : 0.000009
f+3 : 0.000024
f-3 : 0.000013
21 H s : 0.827687 s : 0.827687
pz : 0.014419 p : 0.041761
px : 0.016745
py : 0.010597
dz2 : 0.000940 d : 0.005553
dxz : 0.000145
dyz : 0.001637
dx2y2 : 0.001005
dxy : 0.001826
f0 : 0.000013 f : 0.000085
f+1 : 0.000001
f-1 : 0.000009
f+2 : 0.000023
f-2 : -0.000000
f+3 : 0.000004
f-3 : 0.000036
22 H s : 0.839914 s : 0.839914
pz : 0.013759 p : 0.040762
px : 0.013380
py : 0.013623
dz2 : 0.000901 d : 0.005737
dxz : 0.001574
dyz : 0.000285
dx2y2 : 0.001630
dxy : 0.001346
f0 : 0.000011 f : 0.000087
f+1 : 0.000012
f-1 : 0.000002
f+2 : 0.000012
f-2 : 0.000008
f+3 : 0.000011
f-3 : 0.000032
23 H s : 0.849418 s : 0.849418
pz : 0.015053 p : 0.042324
px : 0.010851
py : 0.016420
dz2 : 0.001702 d : 0.004829
dxz : 0.001328
dyz : 0.001482
dx2y2 : 0.000131
dxy : 0.000185
f0 : 0.000055 f : 0.000080
f+1 : 0.000003
f-1 : 0.000021
f+2 : -0.000000
f-2 : 0.000001
f+3 : -0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.091706
1 C : -0.069432
2 C : 0.110572
3 C : 0.054920
4 C : 0.033847
5 C : 0.229126
6 C : 0.124511
7 C : 0.115517
8 C : 0.092550
9 C : 0.094173
10 H : -0.069149
11 H : -0.036293
12 H : -0.068506
13 H : -0.069230
14 H : -0.071631
15 H : -0.101638
16 H : -0.098669
17 H : -0.047377
18 H : -0.041096
19 H : -0.052444
20 H : -0.046504
21 H : -0.048234
22 H : -0.050269
23 H : -0.076446
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.549756 s : 2.549756
pz : 0.933955 p : 2.755039
px : 0.976013
py : 0.845071
dz2 : 0.133756 d : 0.547400
dxz : 0.165259
dyz : 0.104216
dx2y2 : 0.058792
dxy : 0.085377
f0 : 0.008431 f : 0.053192
f+1 : 0.014209
f-1 : 0.007970
f+2 : 0.006776
f-2 : 0.006569
f+3 : 0.003293
f-3 : 0.005943
g0 : 0.000398 g : 0.002907
g+1 : 0.000373
g-1 : 0.000311
g+2 : 0.000325
g-2 : 0.000261
g+3 : 0.000157
g-3 : 0.000495
g+4 : 0.000354
g-4 : 0.000233
1 C s : 2.497581 s : 2.497581
pz : 0.928904 p : 2.767155
px : 0.916861
py : 0.921390
dz2 : 0.155986 d : 0.728051
dxz : 0.140567
dyz : 0.148770
dx2y2 : 0.157009
dxy : 0.125719
f0 : 0.010679 f : 0.074268
f+1 : 0.012930
f-1 : 0.009542
f+2 : 0.011881
f-2 : 0.008614
f+3 : 0.009386
f-3 : 0.011237
g0 : 0.000324 g : 0.002377
g+1 : 0.000328
g-1 : 0.000238
g+2 : 0.000194
g-2 : 0.000297
g+3 : 0.000206
g-3 : 0.000240
g+4 : 0.000273
g-4 : 0.000277
2 C s : 2.554499 s : 2.554499
pz : 0.991050 p : 2.731091
px : 0.954712
py : 0.785329
dz2 : 0.157630 d : 0.548041
dxz : 0.147476
dyz : 0.040174
dx2y2 : 0.095029
dxy : 0.107732
f0 : 0.009810 f : 0.052950
f+1 : 0.012118
f-1 : 0.002772
f+2 : 0.008737
f-2 : 0.006813
f+3 : 0.005893
f-3 : 0.006806
g0 : 0.000267 g : 0.002846
g+1 : 0.000563
g-1 : 0.000131
g+2 : 0.000285
g-2 : 0.000219
g+3 : 0.000350
g-3 : 0.000339
g+4 : 0.000407
g-4 : 0.000285
3 C s : 2.554076 s : 2.554076
pz : 0.987476 p : 2.777293
px : 0.979266
py : 0.810551
dz2 : 0.158244 d : 0.555933
dxz : 0.156876
dyz : 0.040715
dx2y2 : 0.100332
dxy : 0.099766
f0 : 0.010504 f : 0.054837
f+1 : 0.012761
f-1 : 0.002963
f+2 : 0.009238
f-2 : 0.007223
f+3 : 0.005638
f-3 : 0.006510
g0 : 0.000297 g : 0.002941
g+1 : 0.000558
g-1 : 0.000136
g+2 : 0.000305
g-2 : 0.000228
g+3 : 0.000359
g-3 : 0.000364
g+4 : 0.000408
g-4 : 0.000287
4 C s : 2.566108 s : 2.566108
pz : 0.990585 p : 2.772753
px : 0.978831
py : 0.803337
dz2 : 0.163182 d : 0.570490
dxz : 0.155671
dyz : 0.039904
dx2y2 : 0.105308
dxy : 0.106424
f0 : 0.009978 f : 0.053888
f+1 : 0.012867
f-1 : 0.003075
f+2 : 0.008912
f-2 : 0.007047
f+3 : 0.005535
f-3 : 0.006474
g0 : 0.000293 g : 0.002915
g+1 : 0.000531
g-1 : 0.000133
g+2 : 0.000300
g-2 : 0.000238
g+3 : 0.000352
g-3 : 0.000346
g+4 : 0.000431
g-4 : 0.000291
5 C s : 2.575839 s : 2.575839
pz : 0.992146 p : 2.792083
px : 0.986874
py : 0.813063
dz2 : 0.145694 d : 0.363766
dxz : 0.084897
dyz : 0.033174
dx2y2 : 0.059461
dxy : 0.040541
f0 : 0.007765 f : 0.036876
f+1 : 0.008880
f-1 : 0.002135
f+2 : 0.006061
f-2 : 0.006041
f+3 : 0.002691
f-3 : 0.003304
g0 : 0.000262 g : 0.002310
g+1 : 0.000464
g-1 : 0.000156
g+2 : 0.000180
g-2 : 0.000195
g+3 : 0.000279
g-3 : 0.000306
g+4 : 0.000225
g-4 : 0.000243
6 C s : 2.491358 s : 2.491358
pz : 0.941798 p : 2.741735
px : 0.887693
py : 0.912244
dz2 : 0.154559 d : 0.581536
dxz : 0.086584
dyz : 0.059513
dx2y2 : 0.147130
dxy : 0.133750
f0 : 0.009763 f : 0.059108
f+1 : 0.007178
f-1 : 0.004152
f+2 : 0.009198
f-2 : 0.008454
f+3 : 0.009805
f-3 : 0.010557
g0 : 0.000321 g : 0.001753
g+1 : 0.000095
g-1 : 0.000070
g+2 : 0.000147
g-2 : 0.000188
g+3 : 0.000238
g-3 : 0.000195
g+4 : 0.000154
g-4 : 0.000347
7 C s : 2.493481 s : 2.493481
pz : 0.894726 p : 2.748065
px : 0.903814
py : 0.949525
dz2 : 0.129855 d : 0.581683
dxz : 0.136147
dyz : 0.108095
dx2y2 : 0.089710
dxy : 0.117876
f0 : 0.009514 f : 0.059495
f+1 : 0.011914
f-1 : 0.007845
f+2 : 0.007536
f-2 : 0.008039
f+3 : 0.007640
f-3 : 0.007007
g0 : 0.000210 g : 0.001760
g+1 : 0.000312
g-1 : 0.000333
g+2 : 0.000155
g-2 : 0.000051
g+3 : 0.000225
g-3 : 0.000136
g+4 : 0.000142
g-4 : 0.000195
8 C s : 2.495672 s : 2.495672
pz : 0.897820 p : 2.766631
px : 0.929106
py : 0.939704
dz2 : 0.140156 d : 0.582806
dxz : 0.122397
dyz : 0.119433
dx2y2 : 0.125810
dxy : 0.075009
f0 : 0.008427 f : 0.060507
f+1 : 0.011635
f-1 : 0.010511
f+2 : 0.008364
f-2 : 0.007360
f+3 : 0.005002
f-3 : 0.009209
g0 : 0.000193 g : 0.001835
g+1 : 0.000333
g-1 : 0.000351
g+2 : 0.000049
g-2 : 0.000178
g+3 : 0.000196
g-3 : 0.000237
g+4 : 0.000145
g-4 : 0.000153
9 C s : 2.557006 s : 2.557006
pz : 0.965004 p : 2.746896
px : 0.956062
py : 0.825830
dz2 : 0.148286 d : 0.546042
dxz : 0.121944
dyz : 0.050615
dx2y2 : 0.118138
dxy : 0.107060
f0 : 0.005771 f : 0.052995
f+1 : 0.013873
f-1 : 0.005076
f+2 : 0.008469
f-2 : 0.006764
f+3 : 0.005956
f-3 : 0.007086
g0 : 0.000365 g : 0.002888
g+1 : 0.000228
g-1 : 0.000235
g+2 : 0.000240
g-2 : 0.000327
g+3 : 0.000264
g-3 : 0.000463
g+4 : 0.000435
g-4 : 0.000330
10 H s : 0.767274 s : 0.767274
pz : 0.069945 p : 0.236261
px : 0.085211
py : 0.081105
dz2 : 0.012840 d : 0.063916
dxz : 0.012677
dyz : 0.009994
dx2y2 : 0.014949
dxy : 0.013456
f0 : 0.000125 f : 0.001698
f+1 : 0.000298
f-1 : 0.000210
f+2 : 0.000252
f-2 : 0.000309
f+3 : 0.000286
f-3 : 0.000219
11 H s : 0.730566 s : 0.730566
pz : 0.075854 p : 0.236383
px : 0.059721
py : 0.100807
dz2 : 0.015205 d : 0.067629
dxz : 0.005271
dyz : 0.016487
dx2y2 : 0.014239
dxy : 0.016427
f0 : 0.000141 f : 0.001715
f+1 : 0.000017
f-1 : 0.000483
f+2 : 0.000291
f-2 : 0.000250
f+3 : 0.000268
f-3 : 0.000266
12 H s : 0.769047 s : 0.769047
pz : 0.115969 p : 0.234091
px : 0.056587
py : 0.061535
dz2 : 0.022243 d : 0.063684
dxz : 0.020177
dyz : 0.017663
dx2y2 : 0.002115
dxy : 0.001486
f0 : 0.000536 f : 0.001683
f+1 : 0.000489
f-1 : 0.000439
f+2 : 0.000119
f-2 : 0.000092
f+3 : 0.000005
f-3 : 0.000003
13 H s : 0.762372 s : 0.762372
pz : 0.117071 p : 0.241052
px : 0.062405
py : 0.061576
dz2 : 0.022232 d : 0.064127
dxz : 0.020337
dyz : 0.017725
dx2y2 : 0.002165
dxy : 0.001668
f0 : 0.000540 f : 0.001679
f+1 : 0.000487
f-1 : 0.000434
f+2 : 0.000118
f-2 : 0.000092
f+3 : 0.000005
f-3 : 0.000003
14 H s : 0.774943 s : 0.774943
pz : 0.117395 p : 0.232017
px : 0.056155
py : 0.058467
dz2 : 0.021795 d : 0.063012
dxz : 0.020578
dyz : 0.017351
dx2y2 : 0.001934
dxy : 0.001354
f0 : 0.000536 f : 0.001660
f+1 : 0.000492
f-1 : 0.000425
f+2 : 0.000115
f-2 : 0.000084
f+3 : 0.000004
f-3 : 0.000003
15 H s : 0.794638 s : 0.794638
pz : 0.061940 p : 0.243553
px : 0.110473
py : 0.071140
dz2 : 0.007915 d : 0.061807
dxz : 0.018347
dyz : 0.002145
dx2y2 : 0.015908
dxy : 0.017492
f0 : 0.000151 f : 0.001640
f+1 : 0.000319
f-1 : 0.000041
f+2 : 0.000255
f-2 : 0.000121
f+3 : 0.000381
f-3 : 0.000372
16 H s : 0.792132 s : 0.792132
pz : 0.115505 p : 0.243018
px : 0.061797
py : 0.065715
dz2 : 0.021542 d : 0.061891
dxz : 0.019461
dyz : 0.018265
dx2y2 : 0.001534
dxy : 0.001088
f0 : 0.000541 f : 0.001629
f+1 : 0.000466
f-1 : 0.000467
f+2 : 0.000088
f-2 : 0.000063
f+3 : 0.000003
f-3 : 0.000001
17 H s : 0.751679 s : 0.751679
pz : 0.113624 p : 0.229054
px : 0.055557
py : 0.059873
dz2 : 0.020983 d : 0.064953
dxz : 0.020922
dyz : 0.022170
dx2y2 : 0.000667
dxy : 0.000210
f0 : 0.000522 f : 0.001691
f+1 : 0.000543
f-1 : 0.000581
f+2 : 0.000035
f-2 : 0.000009
f+3 : 0.000001
f-3 : 0.000000
18 H s : 0.741190 s : 0.741190
pz : 0.066719 p : 0.232200
px : 0.061608
py : 0.103873
dz2 : 0.011187 d : 0.066009
dxz : 0.003406
dyz : 0.016391
dx2y2 : 0.017324
dxy : 0.017701
f0 : 0.000109 f : 0.001696
f+1 : 0.000061
f-1 : 0.000407
f+2 : 0.000214
f-2 : 0.000163
f+3 : 0.000322
f-3 : 0.000420
19 H s : 0.754923 s : 0.754923
pz : 0.066833 p : 0.230785
px : 0.076853
py : 0.087098
dz2 : 0.012426 d : 0.065045
dxz : 0.009396
dyz : 0.011166
dx2y2 : 0.019145
dxy : 0.012913
f0 : 0.000112 f : 0.001692
f+1 : 0.000212
f-1 : 0.000277
f+2 : 0.000172
f-2 : 0.000300
f+3 : 0.000261
f-3 : 0.000358
20 H s : 0.746973 s : 0.746973
pz : 0.061855 p : 0.232375
px : 0.061749
py : 0.108771
dz2 : 0.009918 d : 0.065468
dxz : 0.003138
dyz : 0.017518
dx2y2 : 0.016164
dxy : 0.018731
f0 : 0.000119 f : 0.001688
f+1 : 0.000055
f-1 : 0.000375
f+2 : 0.000236
f-2 : 0.000177
f+3 : 0.000331
f-3 : 0.000394
21 H s : 0.745729 s : 0.745729
pz : 0.060960 p : 0.235704
px : 0.062347
py : 0.112397
dz2 : 0.009499 d : 0.065137
dxz : 0.001381
dyz : 0.019040
dx2y2 : 0.013879
dxy : 0.021339
f0 : 0.000120 f : 0.001664
f+1 : 0.000019
f-1 : 0.000396
f+2 : 0.000311
f-2 : 0.000085
f+3 : 0.000468
f-3 : 0.000263
22 H s : 0.749815 s : 0.749815
pz : 0.060300 p : 0.233309
px : 0.103497
py : 0.069512
dz2 : 0.008851 d : 0.065457
dxz : 0.017219
dyz : 0.003272
dx2y2 : 0.018389
dxy : 0.017727
f0 : 0.000133 f : 0.001688
f+1 : 0.000330
f-1 : 0.000065
f+2 : 0.000221
f-2 : 0.000164
f+3 : 0.000482
f-3 : 0.000292
23 H s : 0.777471 s : 0.777471
pz : 0.115091 p : 0.234270
px : 0.054929
py : 0.064250
dz2 : 0.021492 d : 0.063023
dxz : 0.019715
dyz : 0.018714
dx2y2 : 0.001388
dxy : 0.001714
f0 : 0.000532 f : 0.001683
f+1 : 0.000479
f-1 : 0.000479
f+2 : 0.000087
f-2 : 0.000100
f+3 : 0.000003
f-3 : 0.000004
*****************************
* 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 C 6.2126 6.0000 -0.2126 3.8127 3.8127 -0.0000
1 C 5.9880 6.0000 0.0120 3.5639 3.5639 -0.0000
2 C 6.1590 6.0000 -0.1590 3.7628 3.7628 -0.0000
3 C 6.0495 6.0000 -0.0495 3.8073 3.8073 0.0000
4 C 6.0708 6.0000 -0.0708 3.8515 3.8515 -0.0000
5 C 6.2663 6.0000 -0.2663 3.8832 3.8832 -0.0000
6 C 6.2139 6.0000 -0.2139 3.6554 3.6554 0.0000
7 C 6.2599 6.0000 -0.2599 3.7670 3.7670 0.0000
8 C 6.1679 6.0000 -0.1679 3.7785 3.7785 -0.0000
9 C 6.1813 6.0000 -0.1813 3.8473 3.8473 -0.0000
10 H 0.8666 1.0000 0.1334 0.9941 0.9941 0.0000
11 H 0.8956 1.0000 0.1044 1.0460 1.0460 0.0000
12 H 0.8954 1.0000 0.1046 1.0186 1.0186 -0.0000
13 H 0.9251 1.0000 0.0749 1.0287 1.0287 -0.0000
14 H 0.9206 1.0000 0.0794 1.0413 1.0413 -0.0000
15 H 0.8832 1.0000 0.1168 1.0284 1.0284 0.0000
16 H 0.8975 1.0000 0.1025 1.0390 1.0390 -0.0000
17 H 0.8748 1.0000 0.1252 0.9951 0.9951 0.0000
18 H 0.8569 1.0000 0.1431 1.0228 1.0228 -0.0000
19 H 0.8802 1.0000 0.1198 0.9909 0.9909 0.0000
20 H 0.8768 1.0000 0.1232 1.0227 1.0227 0.0000
21 H 0.8751 1.0000 0.1249 0.9950 0.9950 -0.0000
22 H 0.8865 1.0000 0.1135 0.9997 0.9997 0.0000
23 H 0.8967 1.0000 0.1033 1.0246 1.0246 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9289 B( 0-C , 9-C ) : 1.7963 B( 0-C , 10-H ) : 1.0042
B( 1-C , 2-C ) : 0.9259 B( 1-C , 6-C ) : 0.7789 B( 1-C , 11-H ) : 0.9835
B( 2-C , 3-C ) : 1.6568 B( 2-C , 5-C ) : 0.1147 B( 2-C , 12-H ) : 1.0183
B( 3-C , 4-C ) : 1.0740 B( 3-C , 13-H ) : 1.0281 B( 4-C , 5-C ) : 1.7150
B( 4-C , 14-H ) : 1.0239 B( 5-C , 15-H ) : 1.0041 B( 5-C , 16-H ) : 1.0117
B( 6-C , 7-C ) : 0.8723 B( 6-C , 17-H ) : 0.9851 B( 6-C , 18-H ) : 0.9917
B( 7-C , 8-C ) : 0.8806 B( 7-C , 19-H ) : 0.9858 B( 7-C , 20-H ) : 0.9917
B( 8-C , 9-C ) : 0.9575 B( 8-C , 21-H ) : 0.9607 B( 8-C , 22-H ) : 0.9797
B( 9-C , 23-H ) : 1.0139
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 49 sec
Total time .... 109.034 sec
Sum of individual times .... 104.165 sec ( 95.5%)
SCF preparation .... 0.729 sec ( 0.7%)
Fock matrix formation .... 94.941 sec ( 87.1%)
Startup .... 0.225 sec ( 0.2% of F)
Split-RI-J .... 59.317 sec ( 62.5% of F)
XC integration .... 39.060 sec ( 41.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.736 sec ( 7.0% of XC)
Density eval. .... 14.469 sec ( 37.0% of XC)
XC-Functional eval. .... 0.189 sec ( 0.5% of XC)
XC-Potential eval. .... 18.362 sec ( 47.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.826 sec ( 0.8%)
Total Energy calculation .... 0.387 sec ( 0.4%)
Population analysis .... 0.303 sec ( 0.3%)
Orbital Transformation .... 0.784 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.373 sec ( 3.1%)
SOSCF solution .... 2.822 sec ( 2.6%)
Finished LeanSCF after 109.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 145.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ( 24 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.2001, -0.2850, 0.0467)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.4 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 35.6 sec)
DFT XC-terms ... done ( 48.4 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 37 NV=1145
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.4 sec)
Recalculating density on grid ... done ( 2.2 sec)
Calculating the xc-kernel ... done ( 0.1 sec)
Building VXC[dS/dB_ij] ... done ( 13.5 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (101.5 sec)
Property integrals calculated in 101.7 sec
Maximum memory used throughout the entire PROPINT-calculation: 317.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.674733215043
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ... -0.200095 -0.284951 0.046730
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 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 ... 1182
Dimension of the CPSCF-problem ... 42365
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 = 2.1454e-01 ( 2.6 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.4147e-03 ( 2.5 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.8084e-05 ( 2.6 sec 3/ 3 done)
CP-SCF equations solved in 7.8 sec
Response densities calculated in 0.3 sec
Maximum memory used throughout the entire SCFRESP-calculation: 181.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ... -0.200095 -0.284951 0.046730
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 ( 24 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 : -389.6747332150430907 Eh
Basis : AO
X Y Z
Electronic contribution: -2.210660059 -1.484753445 0.450795503
Nuclear contribution : 2.602557597 1.500197328 -0.607799114
-----------------------------------------
Total Dipole Moment : 0.391897538 0.015443884 -0.157003611
-----------------------------------------
Magnitude (a.u.) : 0.422459853
Magnitude (Debye) : 1.073807610
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.106116 0.020196 0.018529
Rotational constants in MHz : 3181.284276 605.449195 555.497698
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.388873 0.162429 0.029440
x,y,z [Debye]: 0.988437 0.412863 0.074830
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.7 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 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
257.781 12.049 12.547
12.895 252.638 -9.279
14.903 -6.873 263.820
Paramagnetic contribution to the shielding tensor (ppm):
-207.206 -71.621 10.725
-76.090 -163.402 74.588
11.892 73.154 -277.958
Total shielding tensor (ppm):
50.575 -59.572 23.272
-63.194 89.236 65.309
26.794 66.281 -14.138
Diagonalized sT*s matrix:
sDSO 274.789 262.184 237.266 iso= 258.080
sPSO -227.202 -329.207 -92.157 iso= -216.189
--------------- --------------- ---------------
Total 47.587 -67.023 145.109 iso= 41.891
Orientation:
X 0.7280885 0.4881219 -0.4812735
Y 0.2002977 0.5199588 0.8303756
Z 0.6555669 -0.7009849 0.2808063
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.519 1.181 6.218
3.500 238.886 -11.209
3.065 -5.111 245.807
Paramagnetic contribution to the shielding tensor (ppm):
-112.603 -8.516 -1.747
-10.810 -95.721 8.735
-4.362 3.351 -121.363
Total shielding tensor (ppm):
134.916 -7.336 4.470
-7.310 143.166 -2.474
-1.297 -1.760 124.444
Diagonalized sT*s matrix:
sDSO 243.559 247.291 241.363 iso= 244.071
sPSO -119.423 -116.642 -93.622 iso= -109.896
--------------- --------------- ---------------
Total 124.135 130.649 147.741 iso= 134.175
Orientation:
X -0.1070707 -0.8578475 0.5026267
Y 0.0745817 -0.5110383 -0.8563162
Z 0.9914502 -0.0541996 0.1186969
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.340 -12.157 -2.708
-5.488 241.902 6.848
0.998 6.266 256.952
Paramagnetic contribution to the shielding tensor (ppm):
-255.827 44.490 -53.766
34.707 -123.769 -22.395
-50.109 -19.036 -289.730
Total shielding tensor (ppm):
11.513 32.334 -56.473
29.219 118.133 -15.546
-49.111 -12.770 -32.778
Diagonalized sT*s matrix:
sDSO 269.762 259.021 237.412 iso= 255.398
sPSO -236.935 -325.934 -106.458 iso= -223.109
--------------- --------------- ---------------
Total 32.827 -66.913 130.954 iso= 32.289
Orientation:
X -0.8068786 0.5150529 -0.2892534
Y 0.3629710 0.0459666 -0.9306660
Z 0.4660462 0.8559250 0.2240388
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.346 -10.400 -1.862
-8.962 247.563 1.557
-3.446 0.189 257.750
Paramagnetic contribution to the shielding tensor (ppm):
-248.867 38.412 -53.612
31.651 -115.900 -7.705
-41.526 -10.054 -275.318
Total shielding tensor (ppm):
18.479 28.012 -55.474
22.689 131.663 -6.149
-44.972 -9.865 -17.568
Diagonalized sT*s matrix:
sDSO 271.283 256.947 244.430 iso= 257.553
sPSO -247.177 -287.883 -105.025 iso= -213.362
--------------- --------------- ---------------
Total 24.106 -30.937 139.405 iso= 44.191
Orientation:
X 0.9608272 0.1514026 -0.2321386
Y -0.2489191 0.1031333 -0.9630176
Z -0.1218621 0.9830772 0.1367802
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.516 -10.439 -2.087
-12.843 229.982 5.373
-1.223 9.693 257.731
Paramagnetic contribution to the shielding tensor (ppm):
-254.129 40.075 -58.869
43.233 -101.579 -16.413
-55.287 -21.105 -293.385
Total shielding tensor (ppm):
12.387 29.636 -60.956
30.390 128.403 -11.040
-56.510 -11.413 -35.653
Diagonalized sT*s matrix:
sDSO 270.362 258.598 225.269 iso= 251.410
sPSO -230.042 -333.490 -85.561 iso= -216.364
--------------- --------------- ---------------
Total 40.320 -74.891 139.708 iso= 35.046
Orientation:
X -0.8044891 0.5164463 -0.2933947
Y 0.3365541 -0.0106641 -0.9416037
Z 0.4894166 0.8562532 0.1652330
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.289 -9.311 -5.395
-11.902 229.352 7.936
-5.784 5.308 263.063
Paramagnetic contribution to the shielding tensor (ppm):
-242.081 41.055 -51.099
43.058 -88.056 -11.124
-52.991 -8.366 -241.535
Total shielding tensor (ppm):
20.208 31.744 -56.494
31.157 141.296 -3.187
-58.775 -3.058 21.528
Diagonalized sT*s matrix:
sDSO 257.361 271.658 225.686 iso= 251.568
sPSO -296.307 -201.238 -74.126 iso= -190.557
--------------- --------------- ---------------
Total -38.947 70.419 151.560 iso= 61.011
Orientation:
X 0.6995270 0.6518718 0.2927886
Y -0.1038759 -0.3126113 0.9441843
Z 0.7070162 -0.6908960 -0.1509663
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.369 3.467 1.282
5.804 247.714 -5.742
-5.401 -6.730 247.176
Paramagnetic contribution to the shielding tensor (ppm):
-100.026 -2.573 -5.095
0.355 -103.621 13.424
-0.144 4.649 -116.036
Total shielding tensor (ppm):
153.343 0.893 -3.813
6.160 144.093 7.682
-5.544 -2.081 131.140
Diagonalized sT*s matrix:
sDSO 249.123 242.913 256.223 iso= 249.420
sPSO -119.746 -98.801 -101.136 iso= -106.561
--------------- --------------- ---------------
Total 129.377 144.113 155.087 iso= 142.859
Orientation:
X 0.2132679 -0.2121167 -0.9536893
Y -0.2511067 0.9314535 -0.2633245
Z 0.9441728 0.2956365 0.1453852
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.040 0.023 -0.981
0.200 232.598 0.297
-5.825 -0.395 241.340
Paramagnetic contribution to the shielding tensor (ppm):
-96.738 -4.640 3.746
1.798 -83.582 -1.093
9.456 2.366 -90.336
Total shielding tensor (ppm):
153.301 -4.617 2.766
1.998 149.016 -0.796
3.632 1.972 151.004
Diagonalized sT*s matrix:
sDSO 241.400 238.554 244.024 iso= 241.326
sPSO -93.787 -88.481 -88.389 iso= -90.219
--------------- --------------- ---------------
Total 147.614 150.073 155.635 iso= 151.107
Orientation:
X 0.4786753 -0.2996086 0.8252906
Y 0.6677963 0.7344960 -0.1206802
Z -0.5700158 0.6088927 0.5516626
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
246.142 5.558 -1.512
7.138 229.997 -1.963
6.177 -1.525 242.356
Paramagnetic contribution to the shielding tensor (ppm):
-101.953 -10.728 -8.308
-10.037 -80.021 -1.064
-11.280 -0.784 -91.206
Total shielding tensor (ppm):
144.189 -5.170 -9.821
-2.899 149.975 -3.027
-5.103 -2.310 151.150
Diagonalized sT*s matrix:
sDSO 247.937 229.110 241.448 iso= 239.498
sPSO -110.383 -77.253 -85.545 iso= -91.060
--------------- --------------- ---------------
Total 137.555 151.856 155.903 iso= 148.438
Orientation:
X 0.7904966 -0.3131375 -0.5263649
Y 0.3603181 0.9327280 -0.0137583
Z 0.4952635 -0.1787829 0.8501475
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
261.348 16.909 3.054
16.809 239.416 -6.762
11.171 -12.807 260.853
Paramagnetic contribution to the shielding tensor (ppm):
-196.106 -62.211 6.007
-62.477 -135.916 74.364
-7.815 72.250 -301.891
Total shielding tensor (ppm):
65.242 -45.302 9.062
-45.668 103.501 67.602
3.357 59.444 -41.037
Diagonalized sT*s matrix:
sDSO 270.803 264.659 226.156 iso= 253.873
sPSO -226.673 -328.600 -78.639 iso= -211.304
--------------- --------------- ---------------
Total 44.129 -63.941 147.517 iso= 42.568
Orientation:
X 0.8900002 -0.0206569 -0.4554919
Y 0.4363760 0.3282183 0.8377641
Z 0.1321951 -0.9443760 0.3011285
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.120 7.886 -0.346
10.703 37.477 -8.086
-2.215 -9.241 31.479
Paramagnetic contribution to the shielding tensor (ppm):
-6.948 -8.010 2.155
-11.519 -13.154 6.938
4.054 9.394 -6.422
Total shielding tensor (ppm):
26.172 -0.124 1.809
-0.816 24.323 -1.147
1.839 0.153 25.057
Diagonalized sT*s matrix:
sDSO 27.969 43.407 30.700 iso= 34.025
sPSO -4.289 -19.192 -3.043 iso= -8.841
--------------- --------------- ---------------
Total 23.680 24.215 27.657 iso= 25.184
Orientation:
X -0.5513021 0.2823835 0.7850641
Y 0.2254117 0.9563985 -0.1857190
Z 0.8032780 -0.0745753 0.5909170
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.748 -2.857 2.664
-1.857 39.066 2.902
-2.317 6.199 32.575
Paramagnetic contribution to the shielding tensor (ppm):
-0.257 3.213 -2.270
1.279 -8.948 1.559
3.414 -3.244 -4.967
Total shielding tensor (ppm):
26.491 0.356 0.393
-0.578 30.118 4.461
1.096 2.955 27.608
Diagonalized sT*s matrix:
sDSO 29.056 28.437 40.896 iso= 32.796
sPSO -4.358 -1.713 -8.101 iso= -4.724
--------------- --------------- ---------------
Total 24.698 26.724 32.795 iso= 28.072
Orientation:
X 0.3425503 0.9381342 0.0506310
Y 0.5463955 -0.2427714 0.8015697
Z -0.7642717 0.2469134 0.5957537
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.212 -1.988 4.827
0.636 31.248 1.512
1.602 2.779 42.436
Paramagnetic contribution to the shielding tensor (ppm):
-2.407 1.302 -6.354
-0.804 -7.246 -1.038
-1.673 -2.354 -19.721
Total shielding tensor (ppm):
28.805 -0.687 -1.527
-0.168 24.003 0.475
-0.072 0.425 22.715
Diagonalized sT*s matrix:
sDSO 41.183 32.989 30.724 iso= 34.966
sPSO -18.676 -8.928 -1.770 iso= -9.791
--------------- --------------- ---------------
Total 22.508 24.061 28.954 iso= 25.174
Orientation:
X 0.1160881 0.1363156 -0.9838402
Y -0.2633031 0.9593217 0.1018501
Z 0.9577030 0.2472246 0.1472581
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.501 -0.960 2.838
1.072 37.812 0.475
4.014 -2.416 41.955
Paramagnetic contribution to the shielding tensor (ppm):
-5.400 -0.999 -5.964
-3.320 -14.148 -0.267
-6.808 2.640 -19.960
Total shielding tensor (ppm):
29.101 -1.959 -3.126
-2.247 23.664 0.209
-2.794 0.224 21.996
Diagonalized sT*s matrix:
sDSO 42.683 38.251 33.334 iso= 38.089
sPSO -21.869 -15.072 -2.568 iso= -13.169
--------------- --------------- ---------------
Total 20.815 23.179 30.767 iso= 24.920
Orientation:
X 0.3779087 -0.1823576 0.9077063
Y 0.2102889 -0.9378802 -0.2759698
Z 0.9016449 0.2951720 -0.3160853
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.063 -1.310 4.738
-3.184 18.885 2.212
4.902 5.879 40.764
Paramagnetic contribution to the shielding tensor (ppm):
-3.797 0.097 -6.823
1.894 5.105 -1.817
-7.096 -5.365 -17.865
Total shielding tensor (ppm):
27.265 -1.213 -2.085
-1.290 23.989 0.395
-2.194 0.514 22.899
Diagonalized sT*s matrix:
sDSO 42.914 17.585 30.212 iso= 30.237
sPSO -20.890 6.016 -1.683 iso= -5.519
--------------- --------------- ---------------
Total 22.024 23.601 28.529 iso= 24.718
Orientation:
X 0.3831423 -0.2477253 0.8898506
Y 0.0326812 -0.9591269 -0.2810827
Z 0.9231110 0.1367760 -0.3593862
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.023 -6.961 2.552
-10.372 6.977 2.895
3.114 2.842 26.978
Paramagnetic contribution to the shielding tensor (ppm):
-12.948 6.187 -3.983
9.279 18.439 -2.338
-6.060 -1.808 -0.987
Total shielding tensor (ppm):
27.075 -0.774 -1.431
-1.093 25.416 0.556
-2.945 1.034 25.992
Diagonalized sT*s matrix:
sDSO 34.475 4.375 35.129 iso= 24.659
sPSO -10.197 20.646 -5.944 iso= 1.501
--------------- --------------- ---------------
Total 24.277 25.021 29.185 iso= 26.161
Orientation:
X -0.5902318 0.2828945 -0.7560404
Y 0.0582170 0.9490605 0.3096692
Z -0.8051318 -0.1387622 0.5766350
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.560 -1.379 0.857
-2.300 21.002 3.330
0.751 0.008 42.203
Paramagnetic contribution to the shielding tensor (ppm):
-1.528 0.258 -4.908
1.551 4.477 -2.050
-2.087 0.395 -16.616
Total shielding tensor (ppm):
27.032 -1.121 -4.051
-0.749 25.479 1.279
-1.337 0.403 25.587
Diagonalized sT*s matrix:
sDSO 37.664 20.504 33.596 iso= 30.588
sPSO -14.146 4.589 -4.110 iso= -4.556
--------------- --------------- ---------------
Total 23.519 25.093 29.486 iso= 26.033
Orientation:
X -0.6173364 0.2727018 -0.7379224
Y 0.0665390 0.9527365 0.2964215
Z -0.7838803 -0.1338912 0.6063042
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.789 -0.393 1.290
0.515 30.372 -2.903
-5.802 -2.906 42.694
Paramagnetic contribution to the shielding tensor (ppm):
3.788 0.933 -0.399
0.290 -5.126 1.242
6.628 1.262 -8.973
Total shielding tensor (ppm):
28.577 0.540 0.891
0.805 25.246 -1.661
0.826 -1.644 33.721
Diagonalized sT*s matrix:
sDSO 29.669 25.753 42.433 iso= 32.618
sPSO -4.913 2.908 -8.306 iso= -3.437
--------------- --------------- ---------------
Total 24.756 28.661 34.126 iso= 29.181
Orientation:
X -0.2103998 0.9690156 0.1293860
Y 0.9576591 0.2308968 -0.1719757
Z 0.1965219 -0.0877241 0.9765673
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.700 -2.432 -2.263
-1.657 42.943 2.590
-3.068 0.158 30.182
Paramagnetic contribution to the shielding tensor (ppm):
1.792 0.514 2.320
0.841 -9.755 -2.966
3.408 -0.265 -3.864
Total shielding tensor (ppm):
30.493 -1.918 0.057
-0.816 33.188 -0.376
0.339 -0.107 26.318
Diagonalized sT*s matrix:
sDSO 30.466 29.236 42.124 iso= 33.942
sPSO -4.162 0.688 -8.353 iso= -3.942
--------------- --------------- ---------------
Total 26.304 29.923 33.771 iso= 30.000
Orientation:
X -0.0351471 -0.9249220 0.3785287
Y 0.0299779 -0.3795681 -0.9246780
Z 0.9989324 -0.0211523 0.0410680
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.817 7.268 -6.468
6.191 29.739 -2.805
-11.922 -4.530 22.257
Paramagnetic contribution to the shielding tensor (ppm):
-0.517 -3.592 4.133
-2.339 -2.227 -0.180
9.721 1.920 6.904
Total shielding tensor (ppm):
31.300 3.676 -2.335
3.853 27.512 -2.986
-2.201 -2.610 29.160
Diagonalized sT*s matrix:
sDSO 24.992 16.759 42.062 iso= 27.938
sPSO -0.255 10.990 -6.575 iso= 1.387
--------------- --------------- ---------------
Total 24.737 27.749 35.486 iso= 29.324
Orientation:
X 0.3691055 0.5924502 -0.7160753
Y -0.8606265 -0.0729637 -0.5039824
Z -0.3508320 0.8022961 0.4829471
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.499 -5.840 -3.648
-4.070 33.167 1.343
-6.306 5.304 23.858
Paramagnetic contribution to the shielding tensor (ppm):
1.663 2.171 2.045
0.637 -3.754 1.736
5.233 -2.424 4.982
Total shielding tensor (ppm):
30.162 -3.669 -1.603
-3.434 29.413 3.079
-1.073 2.880 28.841
Diagonalized sT*s matrix:
sDSO 26.442 20.947 38.134 iso= 28.508
sPSO -0.995 7.135 -3.249 iso= 0.964
--------------- --------------- ---------------
Total 25.448 28.082 34.886 iso= 29.472
Orientation:
X 0.4282975 -0.6659012 -0.6108493
Y 0.7558501 -0.1064697 0.6460301
Z -0.4952292 -0.7384036 0.4577207
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.650 3.847 -0.354
2.659 34.722 4.637
4.782 3.850 24.601
Paramagnetic contribution to the shielding tensor (ppm):
0.145 -1.763 1.332
0.298 -2.849 -1.741
-4.278 -0.887 3.639
Total shielding tensor (ppm):
26.795 2.084 0.978
2.957 31.874 2.895
0.504 2.963 28.241
Diagonalized sT*s matrix:
sDSO 25.625 22.909 37.440 iso= 28.658
sPSO -0.001 4.002 -3.065 iso= 0.312
--------------- --------------- ---------------
Total 25.624 26.911 34.375 iso= 28.970
Orientation:
X 0.8257289 0.4601415 0.3262540
Y -0.4787781 0.2659342 0.8366902
Z 0.2982338 -0.8470825 0.4398952
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
38.953 -3.780 3.294
-1.007 22.828 -1.942
10.899 -0.011 19.018
Paramagnetic contribution to the shielding tensor (ppm):
-5.833 2.350 0.024
-1.019 2.488 0.627
-8.246 -1.060 9.717
Total shielding tensor (ppm):
33.120 -1.430 3.318
-2.026 25.316 -1.315
2.653 -1.070 28.735
Diagonalized sT*s matrix:
sDSO 22.332 17.671 40.796 iso= 26.933
sPSO 2.509 9.585 -5.722 iso= 2.124
--------------- --------------- ---------------
Total 24.841 27.256 35.075 iso= 29.057
Orientation:
X 0.1262370 -0.4807287 0.8677351
Y 0.9727156 -0.1116540 -0.2033662
Z 0.1946501 0.8697318 0.4535174
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.927 3.335 2.650
2.381 23.596 -5.764
9.968 -8.301 42.877
Paramagnetic contribution to the shielding tensor (ppm):
-0.250 -2.202 -1.632
-1.235 0.060 5.869
-9.519 7.887 -17.820
Total shielding tensor (ppm):
26.677 1.133 1.018
1.146 23.656 0.105
0.448 -0.414 25.057
Diagonalized sT*s matrix:
sDSO 19.393 42.274 31.734 iso= 31.134
sPSO 3.800 -17.328 -4.482 iso= -6.003
--------------- --------------- ---------------
Total 23.193 24.946 27.252 iso= 25.130
Orientation:
X -0.3450409 -0.2087424 0.9150811
Y 0.9139167 -0.2967865 0.2769008
Z 0.2137827 0.9318500 0.2931767
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 41.891 154.827
1 C 134.175 20.349
2 C 32.289 147.997
3 C 44.191 142.820
4 C 35.046 156.993
5 C 61.011 135.824
6 C 142.859 18.342
7 C 151.107 6.792
8 C 148.438 11.198
9 C 42.568 157.423
10 H 25.184 3.709
11 H 28.072 7.084
12 H 25.174 5.670
13 H 24.920 8.770
14 H 24.718 5.717
15 H 26.161 4.536
16 H 26.033 5.180
17 H 29.181 7.418
18 H 30.000 5.658
19 H 29.324 9.243
20 H 29.472 8.121
21 H 28.970 8.108
22 H 29.057 9.026
23 H 25.130 3.182
NMR shielding tensor and spin rotation calculation done in 3.7 sec
Maximum memory used throughout the entire PROP-calculation: 139.2 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 ... 234.334 sec (= 3.906 min)
Startup calculation ... 5.886 sec (= 0.098 min) 2.5 %
SCF iterations ... 111.830 sec (= 1.864 min) 47.7 %
Property integrals ... 102.570 sec (= 1.710 min) 43.8 %
SCF Response ... 9.326 sec (= 0.155 min) 4.0 %
Property calculations ... 4.721 sec (= 0.079 min) 2.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 55 seconds 85 msec
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