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*****************
* O R C A *
*****************
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,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Tue Apr 14 12:11:48 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 30463
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Old DensityContainer found on disk!
Will remove this file -
If you want to keep old densities, please start your calculation with a different basename.
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2> * xyzfile 0 1 orca.xyz
| 3>
| 4> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 50
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 77
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,N 0) 1.4073 0.525200
2. B(N 2,C 1) 1.3976 0.544277
3. B(C 3,N 0) 1.4175 0.505786
4. B(C 4,C 3) 1.4460 0.508605
5. B(C 5,C 4) 1.3956 0.612101
6. B(C 5,N 2) 1.3758 0.589634
7. B(N 6,C 4) 1.3810 0.578465
8. B(C 7,N 6) 1.3654 0.612431
9. B(N 8,C 7) 1.3345 0.686096
10. B(N 8,C 5) 1.3613 0.621713
11. B(H 9,C 7) 1.0975 0.350302
12. B(O 10,C 1) 1.2208 1.041852
13. B(O 11,C 3) 1.2267 1.019700
14. B(H 12,N 6) 1.0211 0.415360
15. B(H 13,N 2) 1.0212 0.415193
16. B(H 14,N 0) 1.0241 0.410932
17. A(C 1,N 0,H 14) 113.9518 0.345710
18. A(C 1,N 0,C 3) 130.5115 0.401176
19. A(C 3,N 0,H 14) 115.5368 0.343531
20. A(N 0,C 1,N 2) 113.8693 0.406402
21. A(N 0,C 1,O 10) 122.8813 0.456649
22. A(N 2,C 1,O 10) 123.2494 0.459630
23. A(C 5,N 2,H 13) 121.1231 0.353139
24. A(C 1,N 2,H 13) 117.0679 0.348397
25. A(C 1,N 2,C 5) 121.8082 0.414825
26. A(N 0,C 3,C 4) 109.4011 0.401487
27. A(C 4,C 3,O 11) 128.0991 0.455230
28. A(N 0,C 3,O 11) 122.4999 0.451759
29. A(C 3,C 4,N 6) 131.9241 0.411129
30. A(C 3,C 4,C 5) 123.5940 0.417984
31. A(C 5,C 4,N 6) 104.4819 0.424921
32. A(N 2,C 5,C 4) 120.8158 0.426378
33. A(C 4,C 5,N 8) 111.9092 0.430448
34. A(N 2,C 5,N 8) 127.2749 0.424784
35. A(C 7,N 6,H 12) 128.2679 0.355441
36. A(C 4,N 6,H 12) 124.9816 0.352022
37. A(C 4,N 6,C 7) 106.7506 0.422198
38. A(N 8,C 7,H 9) 124.9168 0.355141
39. A(N 6,C 7,H 9) 122.1912 0.348386
40. A(N 6,C 7,N 8) 112.8920 0.435318
41. A(C 5,N 8,C 7) 103.9663 0.436499
42. D(N 2,C 1,N 0,H 14) 179.9530 0.021887
43. D(O 10,C 1,N 0,C 3) 179.9119 0.021887
44. D(N 2,C 1,N 0,C 3) -0.0864 0.021887
45. D(O 10,C 1,N 0,H 14) -0.0487 0.021887
46. D(C 5,N 2,C 1,N 0) 0.1375 0.023585
47. D(H 13,N 2,C 1,O 10) -0.1987 0.023585
48. D(C 5,N 2,C 1,O 10) -179.8608 0.023585
49. D(H 13,N 2,C 1,N 0) 179.7996 0.023585
50. D(O 11,C 3,N 0,H 14) 0.0205 0.020240
51. D(O 11,C 3,N 0,C 1) -179.9396 0.020240
52. D(C 4,C 3,N 0,H 14) 179.9901 0.020240
53. D(C 4,C 3,N 0,C 1) 0.0300 0.020240
54. D(N 6,C 4,C 3,N 0) -179.9504 0.017627
55. D(C 5,C 4,C 3,O 11) 179.9447 0.017627
56. D(C 5,C 4,C 3,N 0) -0.0227 0.017627
57. D(N 6,C 4,C 3,O 11) 0.0169 0.017627
58. D(N 8,C 5,C 4,N 6) 0.0045 0.025887
59. D(N 2,C 5,C 4,N 6) -179.9750 0.025887
60. D(N 2,C 5,C 4,C 3) 0.0806 0.025887
61. D(N 8,C 5,N 2,H 13) 0.2329 0.027946
62. D(N 8,C 5,N 2,C 1) 179.8815 0.027946
63. D(N 8,C 5,C 4,C 3) -179.9400 0.025887
64. D(C 4,C 5,N 2,H 13) -179.7910 0.027946
65. D(C 4,C 5,N 2,C 1) -0.1425 0.027946
66. D(H 12,N 6,C 4,C 5) 179.9834 0.026829
67. D(H 12,N 6,C 4,C 3) -0.0788 0.026829
68. D(C 7,N 6,C 4,C 5) -0.0057 0.026829
69. D(C 7,N 6,C 4,C 3) 179.9321 0.026829
70. D(H 9,C 7,N 6,C 4) 179.9949 0.030314
71. D(N 8,C 7,N 6,H 12) -179.9832 0.030314
72. D(N 8,C 7,N 6,C 4) 0.0054 0.030314
73. D(H 9,C 7,N 6,H 12) 0.0063 0.030314
74. D(C 5,N 8,C 7,H 9) -179.9917 0.035118
75. D(C 5,N 8,C 7,N 6) -0.0025 0.035118
76. D(C 7,N 8,C 5,C 4) -0.0013 0.028370
77. D(C 7,N 8,C 5,N 2) 179.9765 0.028370
-----------------------------------------------------------------
Number of atoms .... 15
Number of degrees of freedom .... 77
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.505761 0.619438 -0.145979
C 1.704680 -0.754135 -0.378643
N 0.533976 -1.514460 -0.311407
C 0.320743 1.342760 0.140212
C -0.801332 0.431405 0.176572
C -0.687962 -0.942131 -0.043000
N -2.147329 0.633924 0.409738
C -2.750358 -0.587895 0.320608
N -1.891646 -1.571819 0.045907
H -3.830495 -0.718717 0.464538
O 2.801627 -1.233906 -0.617192
O 0.316222 2.556354 0.318720
H -2.577475 1.538509 0.608288
H 0.621866 -2.518529 -0.475930
H 2.362930 1.177672 -0.194197
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.845475 1.170569 -0.275860
1 C 6.0000 0 12.011 3.221379 -1.425108 -0.715532
2 N 7.0000 0 14.007 1.009069 -2.861915 -0.588473
3 C 6.0000 0 12.011 0.606116 2.537448 0.264963
4 C 6.0000 0 12.011 -1.514298 0.815237 0.333673
5 C 6.0000 0 12.011 -1.300060 -1.780369 -0.081259
6 N 7.0000 0 14.007 -4.057863 1.197942 0.774292
7 C 6.0000 0 12.011 -5.197423 -1.110961 0.605862
8 N 7.0000 0 14.007 -3.574692 -2.970307 0.086752
9 H 1.0000 0 1.008 -7.238587 -1.358179 0.877850
10 O 8.0000 0 15.999 5.294308 -2.331745 -1.166324
11 O 8.0000 0 15.999 0.597574 4.830810 0.602294
12 H 1.0000 0 1.008 -4.870721 2.907361 1.149498
13 H 1.0000 0 1.008 1.175156 -4.759331 -0.899378
14 H 1.0000 0 1.008 4.465291 2.225478 -0.366980
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.407268625941 0.00000000 0.00000000
N 2 1 0 1.397556317429 113.86928834 0.00000000
C 1 2 3 1.417521307602 130.51148416 359.91356732
C 4 1 2 1.446008558756 109.40105035 0.02998559
C 3 2 1 1.375767589367 121.80820159 0.13749836
N 5 4 1 1.380973454491 131.92412591 180.04956971
C 7 5 4 1.365441358465 106.75057473 179.93212747
N 8 7 5 1.334523326677 112.89198553 0.00000000
H 8 7 5 1.097509428165 122.19124448 179.99494493
O 2 1 3 1.220810804116 122.88130385 179.99834150
O 4 1 2 1.226661089725 122.49985798 180.06043135
H 7 5 4 1.021138028137 124.98157391 359.92121241
H 3 2 1 1.021247971339 117.06786228 179.79962689
H 1 2 3 1.024055480229 113.95175156 179.95297463
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.659352299888 0.00000000 0.00000000
N 2 1 0 2.640998696673 113.86928834 0.00000000
C 1 2 3 2.678727060366 130.51148416 359.91356732
C 4 1 2 2.732560163356 109.40105035 0.02998559
C 3 2 1 2.599823967829 121.80820159 0.13749836
N 5 4 1 2.609661627203 131.92412591 180.04956971
C 7 5 4 2.580310219428 106.75057473 179.93212747
N 8 7 5 2.521883606749 112.89198553 0.00000000
H 8 7 5 2.073992248627 122.19124448 179.99494493
O 2 1 3 2.306998081111 122.88130385 179.99834150
O 4 1 2 2.318053518717 122.49985798 180.06043135
H 7 5 4 1.929671218112 124.98157391 359.92121241
H 3 2 1 1.929878980653 117.06786228 179.79962689
H 1 2 3 1.935184403574 113.95175156 179.95297463
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 15
Number of basis functions ... 174
Number of shells ... 78
Maximum angular momentum ... 2
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 ... 583
# of shells in Aux-J ... 185
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2792
Total number of primitive shell pairs ... 11783
Primitive shell pairs kept ... 7571
la=0 lb=0: 761 shell pairs
la=1 lb=0: 984 shell pairs
la=1 lb=1: 333 shell pairs
la=2 lb=0: 388 shell pairs
la=2 lb=1: 265 shell pairs
la=2 lb=2: 61 shell pairs
Checking whether 4 symmetric matrices of dimension 174 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.00
MB left = 4089.00
MB needed = 0.46
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.996100123736 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.443e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 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
Total number of grid points ... 79219
Total number of batches ... 1246
Average number of points per batch ... 63
Average number of grid points per atom ... 5281
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 32.8 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 583
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 78
Basis Dimension Dim .... 174
Nuclear Repulsion ENuc .... 592.9961001237 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 ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 78.000187414
EX = -69.268002813
EC = -2.663858277
EX+EC = -71.931861090
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.5 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 12.0 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -561.1400245111274216 0.00e+00 6.71e-03 1.94e-01 2.62e-01 0.700 1.0
2 -561.2958957625701260 -1.56e-01 3.48e-03 9.83e-02 7.28e-02 0.700 0.9
***Turning on AO-DIIS***
3 -561.3342549357221287 -3.84e-02 9.61e-04 1.58e-02 3.38e-02 0.700 0.9
4 -561.3651085628578130 -3.09e-02 1.52e-03 2.83e-02 2.85e-02 0.000 0.9
5 -561.4386349994545071 -7.35e-02 4.93e-04 9.06e-03 1.20e-02 0.000 0.9
6 -561.4395579194695074 -9.23e-04 1.67e-04 4.05e-03 3.84e-03 0.000 0.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -561.4396546154687258 -9.67e-05 6.83e-05 1.39e-03 1.45e-03 0.8
*** Restarting incremental Fock matrix formation ***
8 -561.4396697805389067 -1.52e-05 6.10e-05 1.42e-03 1.57e-04 1.0
9 -561.4396690296794077 7.51e-07 3.00e-05 7.61e-04 3.24e-04 0.8
10 -561.4396712016894071 -2.17e-06 3.07e-05 6.76e-04 1.77e-04 0.8
11 -561.4396707858434183 4.16e-07 1.69e-05 3.64e-04 1.77e-04 0.8
12 -561.4396719743765516 -1.19e-06 1.41e-05 3.34e-04 4.86e-05 0.8
13 -561.4396718689849877 1.05e-07 8.45e-06 2.23e-04 6.04e-05 0.8
14 -561.4396720742754496 -2.05e-07 6.33e-06 1.44e-04 3.01e-05 0.7
15 -561.4396720322413330 4.20e-08 3.98e-06 7.95e-05 4.26e-05 0.7
16 -561.4396721010994042 -6.89e-08 1.48e-06 3.70e-05 6.49e-06 0.7
17 -561.4396720965123677 4.59e-09 9.61e-07 2.63e-05 1.25e-05 0.7
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -561.43967210007395 Eh -15277.55017 eV
Components:
Nuclear Repulsion : 592.99610012373637 Eh 16136.24424 eV
Electronic Energy : -1154.43577222381032 Eh -31413.79441 eV
One Electron Energy: -1940.51396765291929 Eh -52804.06957 eV
Two Electron Energy: 786.07819542910897 Eh 21390.27516 eV
Virial components:
Potential Energy : -1117.90357536630245 Eh -30419.70279 eV
Kinetic Energy : 556.46390326622839 Eh 15142.15262 eV
Virial Ratio : 2.00894176388556
DFT components:
N(Alpha) : 38.999996322907 electrons
N(Beta) : 38.999996322907 electrons
N(Total) : 77.999992645814 electrons
E(X) : -70.114470936828 Eh
E(C) : -2.683750516987 Eh
E(XC) : -72.798221453816 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.5870e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6275e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.6065e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4529e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2547e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1505e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.740545 -509.9561
1 2.0000 -18.735944 -509.8310
2 2.0000 -14.085815 -383.2945
3 2.0000 -14.060802 -382.6139
4 2.0000 -14.049793 -382.3143
5 2.0000 -14.007389 -381.1604
6 2.0000 -10.036126 -273.0969
7 2.0000 -10.014374 -272.5050
8 2.0000 -9.983912 -271.6760
9 2.0000 -9.982596 -271.6403
10 2.0000 -9.948069 -270.7007
11 2.0000 -0.976217 -26.5642
12 2.0000 -0.956406 -26.0251
13 2.0000 -0.942690 -25.6519
14 2.0000 -0.880851 -23.9692
15 2.0000 -0.838528 -22.8175
16 2.0000 -0.812622 -22.1126
17 2.0000 -0.708267 -19.2729
18 2.0000 -0.620812 -16.8932
19 2.0000 -0.608167 -16.5491
20 2.0000 -0.582857 -15.8603
21 2.0000 -0.570696 -15.5294
22 2.0000 -0.520143 -14.1538
23 2.0000 -0.485732 -13.2174
24 2.0000 -0.450499 -12.2587
25 2.0000 -0.444875 -12.1057
26 2.0000 -0.427222 -11.6253
27 2.0000 -0.412969 -11.2375
28 2.0000 -0.401280 -10.9194
29 2.0000 -0.378934 -10.3113
30 2.0000 -0.369702 -10.0601
31 2.0000 -0.367523 -10.0008
32 2.0000 -0.313770 -8.5381
33 2.0000 -0.267488 -7.2787
34 2.0000 -0.264943 -7.2095
35 2.0000 -0.249227 -6.7818
36 2.0000 -0.246532 -6.7085
37 2.0000 -0.220417 -5.9978
38 2.0000 -0.207178 -5.6376
39 0.0000 -0.071892 -1.9563
40 0.0000 -0.019085 -0.5193
41 0.0000 -0.011126 -0.3028
42 0.0000 0.015558 0.4233
43 0.0000 0.035428 0.9640
44 0.0000 0.055748 1.5170
45 0.0000 0.063906 1.7390
46 0.0000 0.091911 2.5010
47 0.0000 0.113962 3.1011
48 0.0000 0.131531 3.5792
49 0.0000 0.154088 4.1929
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.162357
1 C : 0.138634
2 N : -0.085571
3 C : 0.156487
4 C : -0.132286
5 C : 0.035740
6 N : -0.046606
7 C : 0.118999
8 N : -0.134746
9 H : 0.037458
10 O : -0.191143
11 O : -0.175327
12 H : 0.144130
13 H : 0.147585
14 H : 0.149002
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.402477 s : 3.402477
pz : 1.575272 p : 3.743423
px : 1.111265
py : 1.056886
dz2 : 0.002183 d : 0.016457
dxz : 0.001702
dyz : 0.002760
dx2y2 : 0.004714
dxy : 0.005098
1 C s : 2.989296 s : 2.989296
pz : 0.915705 p : 2.743369
px : 0.883876
py : 0.943788
dz2 : 0.009087 d : 0.128701
dxz : 0.024514
dyz : 0.016109
dx2y2 : 0.040592
dxy : 0.038399
2 N s : 3.359757 s : 3.359757
pz : 1.580433 p : 3.707378
px : 1.057609
py : 1.069337
dz2 : 0.002207 d : 0.018436
dxz : 0.004288
dyz : 0.001400
dx2y2 : 0.005396
dxy : 0.005145
3 C s : 2.979282 s : 2.979282
pz : 0.895862 p : 2.753280
px : 0.985952
py : 0.871467
dz2 : 0.007314 d : 0.110951
dxz : 0.009825
dyz : 0.024593
dx2y2 : 0.021405
dxy : 0.047814
4 C s : 3.124202 s : 3.124202
pz : 1.150573 p : 2.958751
px : 0.875751
py : 0.932427
dz2 : 0.005219 d : 0.049333
dxz : 0.010263
dyz : 0.005684
dx2y2 : 0.016147
dxy : 0.012020
5 C s : 3.021624 s : 3.021624
pz : 1.014904 p : 2.865858
px : 0.835785
py : 1.015168
dz2 : 0.006306 d : 0.076779
dxz : 0.016846
dyz : 0.009473
dx2y2 : 0.023865
dxy : 0.020288
6 N s : 3.362685 s : 3.362685
pz : 1.497431 p : 3.660320
px : 1.123807
py : 1.039082
dz2 : 0.002133 d : 0.023601
dxz : 0.005632
dyz : 0.002904
dx2y2 : 0.006473
dxy : 0.006459
7 C s : 3.110045 s : 3.110045
pz : 1.004766 p : 2.703384
px : 0.876619
py : 0.821999
dz2 : 0.005379 d : 0.067572
dxz : 0.005976
dyz : 0.013840
dx2y2 : 0.024642
dxy : 0.017735
8 N s : 3.537025 s : 3.537025
pz : 1.195563 p : 3.568566
px : 0.979121
py : 1.393883
dz2 : 0.003475 d : 0.029155
dxz : 0.003969
dyz : 0.005672
dx2y2 : 0.005592
dxy : 0.010446
9 H s : 0.940716 s : 0.940716
pz : 0.005232 p : 0.021826
px : 0.014577
py : 0.002017
10 O s : 3.730560 s : 3.730560
pz : 1.443269 p : 4.443054
px : 1.366045
py : 1.633741
dz2 : 0.002171 d : 0.017529
dxz : 0.004717
dyz : 0.001024
dx2y2 : 0.004699
dxy : 0.004916
11 O s : 3.711275 s : 3.711275
pz : 1.417998 p : 4.446991
px : 1.713961
py : 1.315032
dz2 : 0.002031 d : 0.017061
dxz : 0.000106
dyz : 0.005334
dx2y2 : 0.005777
dxy : 0.003813
12 H s : 0.812795 s : 0.812795
pz : 0.011328 p : 0.043075
px : 0.009586
py : 0.022161
13 H s : 0.809786 s : 0.809786
pz : 0.011327 p : 0.042628
px : 0.006165
py : 0.025136
14 H s : 0.809557 s : 0.809557
pz : 0.010007 p : 0.041441
px : 0.019708
py : 0.011726
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.000448
1 C : 0.057165
2 N : 0.032493
3 C : 0.033159
4 C : -0.106558
5 C : 0.004022
6 N : 0.105424
7 C : 0.035672
8 N : -0.123791
9 H : 0.030181
10 O : -0.194754
11 O : -0.189131
12 H : 0.106632
13 H : 0.106396
14 H : 0.102642
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.088776 s : 3.088776
pz : 1.519553 p : 3.862823
px : 1.177009
py : 1.166261
dz2 : 0.005497 d : 0.047953
dxz : 0.003582
dyz : 0.005896
dx2y2 : 0.015146
dxy : 0.017831
1 C s : 2.812717 s : 2.812717
pz : 0.913719 p : 2.837788
px : 0.980903
py : 0.943166
dz2 : 0.019477 d : 0.292330
dxz : 0.048460
dyz : 0.033354
dx2y2 : 0.098362
dxy : 0.092676
2 N s : 3.053146 s : 3.053146
pz : 1.528144 p : 3.861805
px : 1.164129
py : 1.169532
dz2 : 0.004909 d : 0.052555
dxz : 0.008819
dyz : 0.002915
dx2y2 : 0.018570
dxy : 0.017342
3 C s : 2.833178 s : 2.833178
pz : 0.893500 p : 2.871566
px : 0.971121
py : 1.006945
dz2 : 0.016907 d : 0.262097
dxz : 0.020864
dyz : 0.048761
dx2y2 : 0.054337
dxy : 0.121228
4 C s : 2.849067 s : 2.849067
pz : 1.127328 p : 3.127410
px : 0.951480
py : 1.048603
dz2 : 0.012504 d : 0.130080
dxz : 0.021519
dyz : 0.012270
dx2y2 : 0.050493
dxy : 0.033295
5 C s : 2.824110 s : 2.824110
pz : 1.002369 p : 2.989872
px : 0.951616
py : 1.035887
dz2 : 0.013951 d : 0.181996
dxz : 0.032876
dyz : 0.020530
dx2y2 : 0.062397
dxy : 0.052243
6 N s : 3.043777 s : 3.043777
pz : 1.445089 p : 3.789509
px : 1.179370
py : 1.165050
dz2 : 0.004131 d : 0.061290
dxz : 0.011596
dyz : 0.005610
dx2y2 : 0.020473
dxy : 0.019479
7 C s : 2.862565 s : 2.862565
pz : 1.001190 p : 2.946447
px : 1.016353
py : 0.928904
dz2 : 0.011451 d : 0.155316
dxz : 0.009655
dyz : 0.029220
dx2y2 : 0.057556
dxy : 0.047434
8 N s : 3.251625 s : 3.251625
pz : 1.201628 p : 3.811927
px : 1.119700
py : 1.490599
dz2 : 0.006903 d : 0.060240
dxz : 0.008890
dyz : 0.007130
dx2y2 : 0.011511
dxy : 0.025806
9 H s : 0.900929 s : 0.900929
pz : 0.015811 p : 0.068890
px : 0.044594
py : 0.008486
10 O s : 3.554135 s : 3.554135
pz : 1.451012 p : 4.609848
px : 1.481577
py : 1.677259
dz2 : 0.004235 d : 0.030771
dxz : 0.006876
dyz : 0.001493
dx2y2 : 0.008763
dxy : 0.009404
11 O s : 3.556294 s : 3.556294
pz : 1.425956 p : 4.602899
px : 1.740918
py : 1.436025
dz2 : 0.004171 d : 0.029937
dxz : 0.000154
dyz : 0.007376
dx2y2 : 0.012399
dxy : 0.005838
12 H s : 0.774311 s : 0.774311
pz : 0.033356 p : 0.119057
px : 0.025665
py : 0.060037
13 H s : 0.773127 s : 0.773127
pz : 0.035704 p : 0.120477
px : 0.015607
py : 0.069166
14 H s : 0.777936 s : 0.777936
pz : 0.032970 p : 0.119423
px : 0.055117
py : 0.031335
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 N 7.1624 7.0000 -0.1624 3.1494 3.1494 0.0000
1 C 5.8614 6.0000 0.1386 4.3763 4.3763 -0.0000
2 N 7.0856 7.0000 -0.0856 3.2603 3.2603 -0.0000
3 C 5.8435 6.0000 0.1565 4.2753 4.2753 -0.0000
4 C 6.1323 6.0000 -0.1323 3.7366 3.7366 -0.0000
5 C 5.9643 6.0000 0.0357 4.0985 4.0985 0.0000
6 N 7.0466 7.0000 -0.0466 3.5066 3.5066 0.0000
7 C 5.8810 6.0000 0.1190 3.9681 3.9681 0.0000
8 N 7.1347 7.0000 -0.1347 3.1332 3.1332 -0.0000
9 H 0.9625 1.0000 0.0375 0.9961 0.9961 0.0000
10 O 8.1911 8.0000 -0.1911 2.3415 2.3415 -0.0000
11 O 8.1753 8.0000 -0.1753 2.3926 2.3926 -0.0000
12 H 0.8559 1.0000 0.1441 0.9966 0.9966 0.0000
13 H 0.8524 1.0000 0.1476 1.0115 1.0115 -0.0000
14 H 0.8510 1.0000 0.1490 1.0167 1.0167 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0578 B( 0-N , 3-C ) : 1.0356 B( 0-N , 14-H ) : 0.8905
B( 1-C , 2-N ) : 1.0697 B( 1-C , 10-O ) : 2.1297 B( 2-N , 5-C ) : 1.1413
B( 2-N , 13-H ) : 0.9002 B( 3-C , 4-C ) : 0.9928 B( 3-C , 11-O ) : 2.1791
B( 4-C , 5-C ) : 1.3179 B( 4-C , 6-N ) : 1.1983 B( 5-C , 8-N ) : 1.4481
B( 6-N , 7-C ) : 1.2688 B( 6-N , 12-H ) : 0.9146 B( 7-C , 8-N ) : 1.5341
B( 7-C , 9-H ) : 0.9691
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 14 sec
Total time .... 14.747 sec
Sum of individual times .... 14.000 sec ( 94.9%)
SCF preparation .... 0.050 sec ( 0.3%)
Fock matrix formation .... 13.828 sec ( 93.8%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 4.981 sec ( 36.0% of F)
XC integration .... 9.503 sec ( 68.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 3.546 sec ( 37.3% of XC)
Density eval. .... 2.021 sec ( 21.3% of XC)
XC-Functional eval. .... 0.646 sec ( 6.8% of XC)
XC-Potential eval. .... 2.910 sec ( 30.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.014 sec ( 0.1%)
Total Energy calculation .... 0.002 sec ( 0.0%)
Population analysis .... 0.005 sec ( 0.0%)
Orbital Transformation .... 0.009 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.049 sec ( 0.3%)
SOSCF solution .... 0.043 sec ( 0.3%)
Finished LeanSCF after 14.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.017892970
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -561.457565070563
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.2 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.2 sec)
XC gradient ... done ( 4.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000270399 0.000123001 -0.000022727
2 C : 0.000369530 -0.000149318 -0.000078137
3 N : 0.000205841 -0.000271966 -0.000070342
4 C : 0.000129025 0.000390929 0.000038042
5 C : -0.000246190 0.000036969 0.000042813
6 C : -0.000462697 -0.000062172 0.000060902
7 N : -0.000335443 -0.000026725 0.000046926
8 C : -0.000069483 -0.000062271 0.000001401
9 N : -0.000315267 -0.000256217 0.000010044
10 H : -0.000079954 -0.000018995 0.000009272
11 O : 0.000330982 -0.000151298 -0.000072695
12 O : 0.000112371 0.000436886 0.000047175
13 H : -0.000118611 0.000120570 0.000035739
14 H : 0.000053762 -0.000201343 -0.000038264
15 H : 0.000155735 0.000091949 -0.000010148
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Norm of the Dispersion gradient ... 0.0012564040
RMS gradient ... 0.0001872936
MAX gradient ... 0.0004626966
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000025697 0.000023613 -0.000032641
2 C : 0.000061488 -0.000012392 -0.000022278
3 N : -0.000007940 -0.000009090 0.000093300
4 C : 0.000042458 0.000013652 0.000035113
5 C : -0.000037176 -0.000064470 -0.000001931
6 C : 0.000027725 0.000018585 -0.000018826
7 N : -0.000052831 0.000011347 0.000008633
8 C : 0.000066008 0.000058152 -0.000002483
9 N : -0.000041274 -0.000015470 -0.000017229
10 H : 0.000000416 -0.000031760 -0.000001291
11 O : -0.000038563 0.000006400 0.000003406
12 O : -0.000016080 -0.000011022 -0.000019904
13 H : 0.000024215 0.000010837 0.000004863
14 H : -0.000005377 0.000009852 -0.000041984
15 H : 0.000002630 -0.000008236 0.000013254
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000573398 0.0000079365 -0.0000465139
Norm of the Cartesian gradient ... 0.0002120594
RMS gradient ... 0.0000316120
MAX gradient ... 0.0000933004
-------
TIMINGS
-------
Total SCF gradient time .... 5.728 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.171 sec ( 3.0%)
RI-J Coulomb gradient .... 1.172 sec ( 20.5%)
XC gradient .... 4.355 sec ( 76.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.0 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 15
Number of internal coordinates .... 77
Current Energy .... -561.457565071 Eh
Current gradient norm .... 0.000212059 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Evaluating the initial hessian .... (Almloef) done
Projecting the Hessian .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999997276
Lowest eigenvalues of augmented Hessian:
-0.000000155 0.018753009 0.020509595 0.021036488 0.022758015
Length of the computed step .... 0.002334092
The final length of the internal step .... 0.002334092
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0002659944
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0002588757 RMS(Int)= 0.7160170641
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0000142469 0.0001000000 YES
MAX gradient 0.0000475206 0.0003000000 YES
RMS step 0.0002659944 0.0020000000 YES
MAX step 0.0008340912 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0000 Max(Angles) 0.01
Max(Dihed) 0.05 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4073 0.000010 -0.0000 1.4073
2. B(N 2,C 1) 1.3976 0.000013 -0.0000 1.3975
3. B(C 3,N 0) 1.4175 -0.000010 0.0000 1.4175
4. B(C 4,C 3) 1.4460 0.000018 -0.0000 1.4460
5. B(C 5,C 4) 1.3956 -0.000024 0.0000 1.3956
6. B(C 5,N 2) 1.3758 -0.000009 0.0000 1.3758
7. B(N 6,C 4) 1.3810 -0.000002 0.0000 1.3810
8. B(C 7,N 6) 1.3654 -0.000021 0.0000 1.3655
9. B(N 8,C 7) 1.3345 -0.000005 0.0000 1.3345
10. B(N 8,C 5) 1.3613 0.000007 -0.0000 1.3613
11. B(H 9,C 7) 1.0975 0.000003 -0.0000 1.0975
12. B(O 10,C 1) 1.2208 -0.000038 0.0000 1.2208
13. B(O 11,C 3) 1.2267 -0.000014 0.0000 1.2267
14. B(H 12,N 6) 1.0211 0.000000 -0.0000 1.0211
15. B(H 13,N 2) 1.0212 -0.000004 0.0000 1.0213
16. B(H 14,N 0) 1.0241 -0.000003 0.0000 1.0241
17. A(C 1,N 0,H 14) 113.95 -0.000004 0.00 113.95
18. A(C 1,N 0,C 3) 130.51 -0.000002 0.00 130.51
19. A(C 3,N 0,H 14) 115.54 0.000006 -0.00 115.54
20. A(N 0,C 1,N 2) 113.87 -0.000010 0.00 113.87
21. A(N 0,C 1,O 10) 122.88 0.000016 -0.00 122.88
22. A(N 2,C 1,O 10) 123.25 -0.000005 0.00 123.25
23. A(C 5,N 2,H 13) 121.12 -0.000002 0.00 121.12
24. A(C 1,N 2,H 13) 117.07 -0.000006 0.00 117.07
25. A(C 1,N 2,C 5) 121.81 0.000008 -0.00 121.81
26. A(N 0,C 3,C 4) 109.40 0.000005 -0.00 109.40
27. A(C 4,C 3,O 11) 128.10 -0.000019 0.00 128.10
28. A(N 0,C 3,O 11) 122.50 0.000014 -0.00 122.50
29. A(C 3,C 4,N 6) 131.92 -0.000025 0.00 131.93
30. A(C 3,C 4,C 5) 123.59 -0.000004 0.00 123.59
31. A(C 5,C 4,N 6) 104.48 0.000029 -0.00 104.48
32. A(N 2,C 5,C 4) 120.82 0.000004 -0.00 120.82
33. A(C 4,C 5,N 8) 111.91 -0.000014 0.00 111.91
34. A(N 2,C 5,N 8) 127.27 0.000010 -0.00 127.27
35. A(C 7,N 6,H 12) 128.27 0.000040 -0.01 128.26
36. A(C 4,N 6,H 12) 124.98 -0.000009 0.00 124.98
37. A(C 4,N 6,C 7) 106.75 -0.000031 0.00 106.76
38. A(N 8,C 7,H 9) 124.92 -0.000048 0.01 124.92
39. A(N 6,C 7,H 9) 122.19 0.000019 -0.00 122.19
40. A(N 6,C 7,N 8) 112.89 0.000028 -0.00 112.89
41. A(C 5,N 8,C 7) 103.97 -0.000012 0.00 103.97
42. D(N 2,C 1,N 0,H 14) 179.95 -0.000003 0.01 179.96
43. D(O 10,C 1,N 0,C 3) 179.91 -0.000000 -0.00 179.91
44. D(N 2,C 1,N 0,C 3) -0.09 0.000004 -0.01 -0.10
45. D(O 10,C 1,N 0,H 14) -0.05 -0.000008 0.02 -0.03
46. D(C 5,N 2,C 1,N 0) 0.14 0.000008 -0.02 0.12
47. D(H 13,N 2,C 1,O 10) -0.20 -0.000017 0.04 -0.16
48. D(C 5,N 2,C 1,O 10) -179.86 0.000012 -0.03 -179.89
49. D(H 13,N 2,C 1,N 0) 179.80 -0.000021 0.05 179.85
50. D(O 11,C 3,N 0,H 14) 0.02 0.000014 -0.04 -0.02
51. D(O 11,C 3,N 0,C 1) -179.94 0.000007 -0.02 -179.96
52. D(C 4,C 3,N 0,H 14) 179.99 -0.000002 0.01 180.00
53. D(C 4,C 3,N 0,C 1) 0.03 -0.000009 0.03 0.06
54. D(N 6,C 4,C 3,N 0) -179.95 0.000007 -0.02 -179.97
55. D(C 5,C 4,C 3,O 11) 179.94 -0.000013 0.04 179.98
56. D(C 5,C 4,C 3,N 0) -0.02 0.000004 -0.01 -0.03
57. D(N 6,C 4,C 3,O 11) 0.02 -0.000010 0.03 0.05
58. D(N 8,C 5,C 4,N 6) 0.00 0.000007 -0.01 -0.01
59. D(N 2,C 5,C 4,N 6) -179.97 0.000004 -0.01 -179.98
60. D(N 2,C 5,C 4,C 3) 0.08 0.000007 -0.01 0.07
61. D(N 8,C 5,N 2,H 13) 0.23 0.000014 -0.03 0.20
62. D(N 8,C 5,N 2,C 1) 179.88 -0.000016 0.04 179.92
63. D(N 8,C 5,C 4,C 3) -179.94 0.000009 -0.02 -179.96
64. D(C 4,C 5,N 2,H 13) -179.79 0.000017 -0.04 -179.83
65. D(C 4,C 5,N 2,C 1) -0.14 -0.000013 0.03 -0.11
66. D(H 12,N 6,C 4,C 5) 179.98 -0.000003 0.01 179.99
67. D(H 12,N 6,C 4,C 3) -0.08 -0.000006 0.01 -0.07
68. D(C 7,N 6,C 4,C 5) -0.01 -0.000004 0.01 0.00
69. D(C 7,N 6,C 4,C 3) 179.93 -0.000006 0.01 179.95
70. D(H 9,C 7,N 6,C 4) 179.99 -0.000001 0.00 180.00
71. D(N 8,C 7,N 6,H 12) -179.98 -0.000001 0.00 -179.98
72. D(N 8,C 7,N 6,C 4) 0.01 -0.000001 0.00 0.01
73. D(H 9,C 7,N 6,H 12) 0.01 -0.000001 0.00 0.01
74. D(C 5,N 8,C 7,H 9) -179.99 0.000005 -0.01 -180.00
75. D(C 5,N 8,C 7,N 6) -0.00 0.000005 -0.01 -0.01
76. D(C 7,N 8,C 5,C 4) -0.00 -0.000007 0.01 0.01
77. D(C 7,N 8,C 5,N 2) 179.98 -0.000005 0.01 179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.248 %)
Internal coordinates : 0.000 s ( 1.588 %)
B/P matrices and projection : 0.001 s (26.276 %)
Hessian update/contruction : 0.000 s (12.741 %)
Making the step : 0.001 s (26.049 %)
Converting the step to Cartesian: 0.000 s ( 3.440 %)
Storing new data : 0.000 s ( 2.344 %)
Checking convergence : 0.000 s ( 2.382 %)
Final printing : 0.001 s (23.894 %)
Total time : 0.003 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 1 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.505777 0.619423 -0.145919
C 1.704646 -0.754115 -0.378771
N 0.533913 -1.514399 -0.311838
C 0.320718 1.342814 0.139977
C -0.801346 0.431476 0.176346
C -0.687989 -0.942091 -0.043179
N -2.147342 0.633908 0.409602
C -2.750368 -0.587953 0.320747
N -1.891594 -1.571856 0.046149
H -3.830493 -0.718699 0.464806
O 2.801666 -1.233915 -0.617028
O 0.316348 2.556327 0.319089
H -2.577580 1.538471 0.608057
H 0.621887 -2.518562 -0.475769
H 2.362966 1.177641 -0.194034
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.845506 1.170539 -0.275747
1 C 6.0000 0 12.011 3.221315 -1.425071 -0.715774
2 N 7.0000 0 14.007 1.008949 -2.861800 -0.589288
3 C 6.0000 0 12.011 0.606070 2.537551 0.264519
4 C 6.0000 0 12.011 -1.514325 0.815371 0.333246
5 C 6.0000 0 12.011 -1.300112 -1.780294 -0.081597
6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036
7 C 6.0000 0 12.011 -5.197443 -1.111070 0.606124
8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209
9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356
10 O 8.0000 0 15.999 5.294381 -2.331762 -1.166015
11 O 8.0000 0 15.999 0.597811 4.830758 0.602991
12 H 1.0000 0 1.008 -4.870919 2.907290 1.149061
13 H 1.0000 0 1.008 1.175196 -4.759393 -0.899072
14 H 1.0000 0 1.008 4.465360 2.225419 -0.366671
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.407258042391 0.00000000 0.00000000
N 2 1 0 1.397543885527 113.87055225 0.00000000
C 1 2 3 1.417531315773 130.51167700 359.90081093
C 4 1 2 1.445990527876 109.40036562 0.05566765
C 3 2 1 1.375776099903 121.80721094 0.12030696
N 5 4 1 1.380975243549 131.92749337 180.03108235
C 7 5 4 1.365459806009 106.75503046 179.94624069
N 8 7 5 1.334527243005 112.88807543 0.00000000
H 8 7 5 1.097504650639 122.18776390 179.99583094
O 2 1 3 1.220830044364 122.87936080 180.01001574
O 4 1 2 1.226668142982 122.49817012 180.03901943
H 7 5 4 1.021137992183 124.98332219 359.93458117
H 3 2 1 1.021252509056 117.06882503 179.84741673
H 1 2 3 1.024059111898 113.95242539 179.96026180
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.659332299877 0.00000000 0.00000000
N 2 1 0 2.640975203782 113.87055225 0.00000000
C 1 2 3 2.678745973069 130.51167700 359.90081093
C 4 1 2 2.732526089930 109.40036562 0.05566765
C 3 2 1 2.599840050410 121.80721094 0.12030696
N 5 4 1 2.609665008034 131.92749337 180.03108235
C 7 5 4 2.580345080235 106.75503046 179.94624069
N 8 7 5 2.521891007536 112.88807543 0.00000000
H 8 7 5 2.073983220413 122.18776390 179.99583094
O 2 1 3 2.307034439911 122.87936080 180.01001574
O 4 1 2 2.318066847441 122.49817012 180.03901943
H 7 5 4 1.929671150168 124.98332219 359.93458117
H 3 2 1 1.929887555696 117.06882503 179.84741673
H 1 2 3 1.935191266435 113.95242539 179.96026180
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 15
Number of basis functions ... 174
Number of shells ... 78
Maximum angular momentum ... 2
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 ... 583
# of shells in Aux-J ... 185
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2792
Total number of primitive shell pairs ... 11783
Primitive shell pairs kept ... 7571
la=0 lb=0: 761 shell pairs
la=1 lb=0: 984 shell pairs
la=1 lb=1: 333 shell pairs
la=2 lb=0: 388 shell pairs
la=2 lb=1: 265 shell pairs
la=2 lb=2: 61 shell pairs
Checking whether 4 symmetric matrices of dimension 174 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.24
MB left = 4088.76
MB needed = 0.46
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994323284077 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.443e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 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
Total number of grid points ... 79219
Total number of batches ... 1246
Average number of points per batch ... 63
Average number of grid points per atom ... 5281
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 33.1 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 583
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 78
Basis Dimension Dim .... 174
Nuclear Repulsion ENuc .... 592.9943232841 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 .... 1
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: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 12.3 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -561.4396718406559330 0.00e+00 1.21e-05 3.02e-04 1.97e-05 1.0
*** Restarting incremental Fock matrix formation ***
2 -561.4396722160512354 -3.75e-07 4.33e-06 8.56e-05 1.80e-05 1.0
3 -561.4396722424959307 -2.64e-08 2.31e-06 6.62e-05 1.03e-05 0.7
4 -561.4396722334485048 9.05e-09 1.87e-06 4.73e-05 2.41e-05 0.7
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -561.43967224655046 Eh -15277.55018 eV
Components:
Nuclear Repulsion : 592.99432328407750 Eh 16136.19588 eV
Electronic Energy : -1154.43399553062795 Eh -31413.74606 eV
One Electron Energy: -1940.51038359718950 Eh -52803.97204 eV
Two Electron Energy: 786.07638806656155 Eh 21390.22598 eV
Virial components:
Potential Energy : -1117.90339992870599 Eh -30419.69802 eV
Kinetic Energy : 556.46372768215554 Eh 15142.14784 eV
Virial Ratio : 2.00894208250576
DFT components:
N(Alpha) : 38.999996285334 electrons
N(Beta) : 38.999996285334 electrons
N(Total) : 77.999992570669 electrons
E(X) : -70.114434387473 Eh
E(C) : -2.683748034002 Eh
E(XC) : -72.798182421475 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.0474e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.7282e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8654e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3935e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4061e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.5528e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.740531 -509.9558
1 2.0000 -18.735936 -509.8307
2 2.0000 -14.085818 -383.2946
3 2.0000 -14.060818 -382.6143
4 2.0000 -14.049796 -382.3144
5 2.0000 -14.007389 -381.1604
6 2.0000 -10.036115 -273.0966
7 2.0000 -10.014373 -272.5049
8 2.0000 -9.983934 -271.6767
9 2.0000 -9.982610 -271.6406
10 2.0000 -9.948078 -270.7010
11 2.0000 -0.976213 -26.5641
12 2.0000 -0.956402 -26.0250
13 2.0000 -0.942682 -25.6517
14 2.0000 -0.880849 -23.9691
15 2.0000 -0.838526 -22.8174
16 2.0000 -0.812623 -22.1126
17 2.0000 -0.708275 -19.2731
18 2.0000 -0.620817 -16.8933
19 2.0000 -0.608170 -16.5491
20 2.0000 -0.582858 -15.8604
21 2.0000 -0.570696 -15.5294
22 2.0000 -0.520146 -14.1539
23 2.0000 -0.485735 -13.2175
24 2.0000 -0.450500 -12.2587
25 2.0000 -0.444876 -12.1057
26 2.0000 -0.427223 -11.6253
27 2.0000 -0.412988 -11.2380
28 2.0000 -0.401279 -10.9194
29 2.0000 -0.378927 -10.3111
30 2.0000 -0.369694 -10.0599
31 2.0000 -0.367520 -10.0007
32 2.0000 -0.313768 -8.5381
33 2.0000 -0.267493 -7.2788
34 2.0000 -0.264942 -7.2094
35 2.0000 -0.249221 -6.7817
36 2.0000 -0.246525 -6.7083
37 2.0000 -0.220410 -5.9977
38 2.0000 -0.207182 -5.6377
39 0.0000 -0.071902 -1.9565
40 0.0000 -0.019085 -0.5193
41 0.0000 -0.011130 -0.3029
42 0.0000 0.015554 0.4233
43 0.0000 0.035425 0.9640
44 0.0000 0.055744 1.5169
45 0.0000 0.063902 1.7389
46 0.0000 0.091908 2.5009
47 0.0000 0.113963 3.1011
48 0.0000 0.131517 3.5788
49 0.0000 0.154086 4.1929
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.162346
1 C : 0.138611
2 N : -0.085545
3 C : 0.156481
4 C : -0.132242
5 C : 0.035731
6 N : -0.046639
7 C : 0.119041
8 N : -0.134756
9 H : 0.037457
10 O : -0.191167
11 O : -0.175339
12 H : 0.144122
13 H : 0.147586
14 H : 0.149005
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.402478 s : 3.402478
pz : 1.575301 p : 3.743411
px : 1.111223
py : 1.056887
dz2 : 0.002183 d : 0.016457
dxz : 0.001702
dyz : 0.002760
dx2y2 : 0.004714
dxy : 0.005098
1 C s : 2.989300 s : 2.989300
pz : 0.915714 p : 2.743389
px : 0.883872
py : 0.943803
dz2 : 0.009084 d : 0.128700
dxz : 0.024517
dyz : 0.016107
dx2y2 : 0.040593
dxy : 0.038399
2 N s : 3.359754 s : 3.359754
pz : 1.580473 p : 3.707356
px : 1.057601
py : 1.069282
dz2 : 0.002208 d : 0.018436
dxz : 0.004289
dyz : 0.001398
dx2y2 : 0.005396
dxy : 0.005145
3 C s : 2.979287 s : 2.979287
pz : 0.895870 p : 2.753282
px : 0.985962
py : 0.871449
dz2 : 0.007318 d : 0.110950
dxz : 0.009828
dyz : 0.024589
dx2y2 : 0.021404
dxy : 0.047811
4 C s : 3.124200 s : 3.124200
pz : 1.150538 p : 2.958711
px : 0.875762
py : 0.932411
dz2 : 0.005219 d : 0.049332
dxz : 0.010262
dyz : 0.005684
dx2y2 : 0.016148
dxy : 0.012019
5 C s : 3.021632 s : 3.021632
pz : 1.014868 p : 2.865860
px : 0.835809
py : 1.015183
dz2 : 0.006308 d : 0.076777
dxz : 0.016845
dyz : 0.009474
dx2y2 : 0.023864
dxy : 0.020287
6 N s : 3.362701 s : 3.362701
pz : 1.497445 p : 3.660337
px : 1.123799
py : 1.039092
dz2 : 0.002134 d : 0.023601
dxz : 0.005632
dyz : 0.002904
dx2y2 : 0.006473
dxy : 0.006459
7 C s : 3.110046 s : 3.110046
pz : 1.004770 p : 2.703344
px : 0.876607
py : 0.821967
dz2 : 0.005378 d : 0.067569
dxz : 0.005976
dyz : 0.013839
dx2y2 : 0.024641
dxy : 0.017734
8 N s : 3.537018 s : 3.537018
pz : 1.195552 p : 3.568585
px : 0.979123
py : 1.393910
dz2 : 0.003474 d : 0.029154
dxz : 0.003968
dyz : 0.005672
dx2y2 : 0.005592
dxy : 0.010447
9 H s : 0.940717 s : 0.940717
pz : 0.005233 p : 0.021826
px : 0.014577
py : 0.002016
10 O s : 3.730575 s : 3.730575
pz : 1.443302 p : 4.443064
px : 1.366021
py : 1.633741
dz2 : 0.002171 d : 0.017528
dxz : 0.004717
dyz : 0.001024
dx2y2 : 0.004699
dxy : 0.004917
11 O s : 3.711281 s : 3.711281
pz : 1.417950 p : 4.446997
px : 1.713985
py : 1.315063
dz2 : 0.002032 d : 0.017061
dxz : 0.000106
dyz : 0.005334
dx2y2 : 0.005776
dxy : 0.003812
12 H s : 0.812803 s : 0.812803
pz : 0.011327 p : 0.043075
px : 0.009588
py : 0.022159
13 H s : 0.809786 s : 0.809786
pz : 0.011324 p : 0.042628
px : 0.006165
py : 0.025139
14 H s : 0.809554 s : 0.809554
pz : 0.010006 p : 0.041440
px : 0.019708
py : 0.011726
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.000457
1 C : 0.057151
2 N : 0.032509
3 C : 0.033160
4 C : -0.106554
5 C : 0.004036
6 N : 0.105417
7 C : 0.035699
8 N : -0.123803
9 H : 0.030180
10 O : -0.194777
11 O : -0.189143
12 H : 0.106625
13 H : 0.106399
14 H : 0.102645
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.088777 s : 3.088777
pz : 1.519567 p : 3.862814
px : 1.176981
py : 1.166265
dz2 : 0.005498 d : 0.047953
dxz : 0.003581
dyz : 0.005897
dx2y2 : 0.015146
dxy : 0.017832
1 C s : 2.812719 s : 2.812719
pz : 0.913721 p : 2.837805
px : 0.980910
py : 0.943175
dz2 : 0.019472 d : 0.292325
dxz : 0.048464
dyz : 0.033350
dx2y2 : 0.098365
dxy : 0.092675
2 N s : 3.053145 s : 3.053145
pz : 1.528169 p : 3.861790
px : 1.164125
py : 1.169497
dz2 : 0.004911 d : 0.052555
dxz : 0.008820
dyz : 0.002910
dx2y2 : 0.018572
dxy : 0.017342
3 C s : 2.833179 s : 2.833179
pz : 0.893514 p : 2.871567
px : 0.971129
py : 1.006924
dz2 : 0.016912 d : 0.262094
dxz : 0.020868
dyz : 0.048757
dx2y2 : 0.054331
dxy : 0.121226
4 C s : 2.849068 s : 2.849068
pz : 1.127317 p : 3.127407
px : 0.951489
py : 1.048601
dz2 : 0.012504 d : 0.130078
dxz : 0.021519
dyz : 0.012269
dx2y2 : 0.050494
dxy : 0.033292
5 C s : 2.824115 s : 2.824115
pz : 1.002358 p : 2.989856
px : 0.951614
py : 1.035884
dz2 : 0.013953 d : 0.181992
dxz : 0.032875
dyz : 0.020532
dx2y2 : 0.062393
dxy : 0.052239
6 N s : 3.043785 s : 3.043785
pz : 1.445098 p : 3.789509
px : 1.179366
py : 1.165044
dz2 : 0.004132 d : 0.061289
dxz : 0.011595
dyz : 0.005610
dx2y2 : 0.020472
dxy : 0.019480
7 C s : 2.862571 s : 2.862571
pz : 1.001192 p : 2.946422
px : 1.016349
py : 0.928881
dz2 : 0.011448 d : 0.155309
dxz : 0.009654
dyz : 0.029218
dx2y2 : 0.057554
dxy : 0.047434
8 N s : 3.251618 s : 3.251618
pz : 1.201615 p : 3.811946
px : 1.119700
py : 1.490631
dz2 : 0.006903 d : 0.060238
dxz : 0.008889
dyz : 0.007131
dx2y2 : 0.011509
dxy : 0.025808
9 H s : 0.900929 s : 0.900929
pz : 0.015813 p : 0.068891
px : 0.044593
py : 0.008485
10 O s : 3.554149 s : 3.554149
pz : 1.451033 p : 4.609858
px : 1.481563
py : 1.677262
dz2 : 0.004236 d : 0.030770
dxz : 0.006873
dyz : 0.001492
dx2y2 : 0.008763
dxy : 0.009405
11 O s : 3.556301 s : 3.556301
pz : 1.425932 p : 4.602905
px : 1.740943
py : 1.436029
dz2 : 0.004170 d : 0.029937
dxz : 0.000155
dyz : 0.007380
dx2y2 : 0.012396
dxy : 0.005836
12 H s : 0.774318 s : 0.774318
pz : 0.033354 p : 0.119057
px : 0.025669
py : 0.060034
13 H s : 0.773126 s : 0.773126
pz : 0.035695 p : 0.120475
px : 0.015607
py : 0.069173
14 H s : 0.777934 s : 0.777934
pz : 0.032970 p : 0.119421
px : 0.055118
py : 0.031333
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 N 7.1623 7.0000 -0.1623 3.1494 3.1494 0.0000
1 C 5.8614 6.0000 0.1386 4.3763 4.3763 -0.0000
2 N 7.0855 7.0000 -0.0855 3.2603 3.2603 -0.0000
3 C 5.8435 6.0000 0.1565 4.2753 4.2753 0.0000
4 C 6.1322 6.0000 -0.1322 3.7365 3.7365 -0.0000
5 C 5.9643 6.0000 0.0357 4.0985 4.0985 0.0000
6 N 7.0466 7.0000 -0.0466 3.5066 3.5066 -0.0000
7 C 5.8810 6.0000 0.1190 3.9681 3.9681 0.0000
8 N 7.1348 7.0000 -0.1348 3.1332 3.1332 0.0000
9 H 0.9625 1.0000 0.0375 0.9961 0.9961 0.0000
10 O 8.1912 8.0000 -0.1912 2.3415 2.3415 -0.0000
11 O 8.1753 8.0000 -0.1753 2.3926 2.3926 0.0000
12 H 0.8559 1.0000 0.1441 0.9966 0.9966 -0.0000
13 H 0.8524 1.0000 0.1476 1.0115 1.0115 -0.0000
14 H 0.8510 1.0000 0.1490 1.0167 1.0167 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0578 B( 0-N , 3-C ) : 1.0356 B( 0-N , 14-H ) : 0.8905
B( 1-C , 2-N ) : 1.0697 B( 1-C , 10-O ) : 2.1296 B( 2-N , 5-C ) : 1.1413
B( 2-N , 13-H ) : 0.9002 B( 3-C , 4-C ) : 0.9929 B( 3-C , 11-O ) : 2.1791
B( 4-C , 5-C ) : 1.3178 B( 4-C , 6-N ) : 1.1983 B( 5-C , 8-N ) : 1.4482
B( 6-N , 7-C ) : 1.2688 B( 6-N , 12-H ) : 0.9146 B( 7-C , 8-N ) : 1.5340
B( 7-C , 9-H ) : 0.9691
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 4 sec
Total time .... 4.168 sec
Sum of individual times .... 3.433 sec ( 82.4%)
SCF preparation .... 0.050 sec ( 1.2%)
Fock matrix formation .... 3.347 sec ( 80.3%)
Startup .... 0.001 sec ( 0.0% of F)
Split-RI-J .... 1.364 sec ( 40.7% of F)
XC integration .... 2.662 sec ( 79.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.974 sec ( 36.6% of XC)
Density eval. .... 0.590 sec ( 22.2% of XC)
XC-Functional eval. .... 0.179 sec ( 6.7% of XC)
XC-Potential eval. .... 0.813 sec ( 30.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.002 sec ( 0.1%)
Total Energy calculation .... 0.001 sec ( 0.0%)
Population analysis .... 0.008 sec ( 0.2%)
Orbital Transformation .... 0.005 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.005 sec ( 0.1%)
SOSCF solution .... 0.015 sec ( 0.4%)
Finished LeanSCF after 4.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.017892921
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -561.457565167897
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 15
Number of basis functions ... 174
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 ... -0.101440 -0.138715 -0.022421
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... 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 : -561.4396722465504581 Eh
Basis : AO
X Y Z
Electronic contribution: 1.464855698 0.276909054 -0.179732729
Nuclear contribution : -2.972265048 -0.200209833 0.418860440
-----------------------------------------
Total Dipole Moment : -1.507409350 0.076699221 0.239127711
-----------------------------------------
Magnitude (a.u.) : 1.528184472
Magnitude (Debye) : 3.884336234
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.063168 0.036930 0.023305
Rotational constants in MHz : 1893.715074 1107.138215 698.669507
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.528076 -0.018230 -0.000804
x,y,z [Debye]: 3.884059 -0.046337 -0.002044
Dipole moment calculation done in 0.1 sec
Maximum memory used throughout the entire PROP-calculation: 10.3 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.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
It goes without saying that in many instances, there are alternative algorithms to achieve similar
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
own literature research and citing the relevant literature in a scientifically appropriate manner.
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.70019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
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 ... 27.379 sec (= 0.456 min)
Startup calculation ... 1.586 sec (= 0.026 min) 5.8 %
SCF iterations ... 19.618 sec (= 0.327 min) 71.7 %
Property calculations ... 0.298 sec (= 0.005 min) 1.1 %
SCF Gradient evaluation ... 5.805 sec (= 0.097 min) 21.2 %
Geometry relaxation ... 0.073 sec (= 0.001 min) 0.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 27 seconds 679 msec
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