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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
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,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Mon Apr 20 10:24:15 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 6905
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine
***********************************
***************************************
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: 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 .... 54
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 .... 91
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,N 0) 1.4456 0.456164
2. B(N 2,C 1) 1.4427 0.461082
3. B(C 3,N 0) 1.4419 0.462485
4. B(C 4,C 3) 1.4528 0.496113
5. B(C 5,C 4) 1.4001 0.601949
6. B(C 5,N 2) 1.4137 0.513013
7. B(N 6,C 4) 1.4115 0.517159
8. B(C 7,N 6) 1.3881 0.563496
9. B(N 8,C 7) 1.3588 0.627452
10. B(N 8,C 5) 1.3914 0.556732
11. B(H 9,C 7) 1.0944 0.354323
12. B(O 10,C 1) 1.2235 1.031616
13. B(O 11,C 3) 1.2221 1.036862
14. B(H 12,N 6) 1.0300 0.402056
15. B(C 13,N 0) 1.4600 0.432708
16. B(H 14,C 13) 1.0700 0.387554
17. B(H 15,C 13) 1.0700 0.387554
18. B(H 16,C 13) 1.0700 0.387554
19. B(H 17,N 2) 1.0300 0.402056
20. A(C 1,N 0,C 13) 119.0679 0.380882
21. A(C 3,N 0,C 13) 119.0679 0.381793
22. A(C 1,N 0,C 3) 121.8642 0.385312
23. A(N 2,C 1,O 10) 119.6768 0.445176
24. A(N 0,C 1,N 2) 120.0932 0.385109
25. A(N 0,C 1,O 10) 120.0642 0.444312
26. A(C 5,N 2,H 17) 122.2702 0.343091
27. A(C 1,N 2,H 17) 122.2702 0.337027
28. A(C 1,N 2,C 5) 115.4596 0.393086
29. A(N 0,C 3,C 4) 113.8560 0.393502
30. A(C 4,C 3,O 11) 126.1818 0.454552
31. A(N 0,C 3,O 11) 119.9556 0.445830
32. A(C 3,C 4,N 6) 131.2808 0.401301
33. A(C 3,C 4,C 5) 123.2739 0.414901
34. A(C 5,C 4,N 6) 105.4453 0.415273
35. A(N 2,C 5,C 4) 122.5591 0.414679
36. A(C 4,C 5,N 8) 109.5687 0.420764
37. A(N 2,C 5,N 8) 127.7964 0.406341
38. A(C 7,N 6,H 12) 109.8044 0.348546
39. A(C 4,N 6,H 12) 109.8044 0.343554
40. A(C 4,N 6,C 7) 108.1341 0.407790
41. A(N 8,C 7,H 9) 124.0932 0.350487
42. A(N 6,C 7,H 9) 126.4579 0.344201
43. A(N 6,C 7,N 8) 109.4483 0.422048
44. A(C 5,N 8,C 7) 107.4023 0.421139
45. A(H 15,C 13,H 16) 109.4712 0.297665
46. A(H 14,C 13,H 16) 109.4712 0.297665
47. A(N 0,C 13,H 16) 109.4712 0.334321
48. A(H 14,C 13,H 15) 109.4712 0.297665
49. A(N 0,C 13,H 15) 109.4712 0.334321
50. A(N 0,C 13,H 14) 109.4712 0.334321
51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
52. D(N 2,C 1,N 0,C 13) -160.8930 0.016390
53. D(O 10,C 1,N 0,C 13) 14.4119 0.016390
54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
55. D(H 17,N 2,C 1,N 0) 160.4893 0.016749
56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749
57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749
58. D(H 17,N 2,C 1,O 10) -14.8338 0.016749
59. D(O 11,C 3,N 0,C 13) -8.4515 0.016852
60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852
61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852
62. D(C 4,C 3,N 0,C 13) 170.6694 0.016852
63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762
64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762
65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762
66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762
67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988
68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988
69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988
70. D(N 8,C 5,N 2,H 17) 8.5334 0.020844
71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844
72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988
73. D(C 4,C 5,N 2,H 17) -167.9610 0.020844
74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
75. D(H 12,N 6,C 4,C 5) 120.1679 0.021195
76. D(H 12,N 6,C 4,C 3) -59.7485 0.021195
77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195
78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195
79. D(H 9,C 7,N 6,C 4) 179.9648 0.025377
80. D(N 8,C 7,N 6,H 12) -120.1115 0.025377
81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
82. D(H 9,C 7,N 6,H 12) 60.1716 0.025377
83. D(C 5,N 8,C 7,H 9) 179.8515 0.028935
84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935
85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443
86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443
87. D(H 16,C 13,N 0,C 1) -120.0000 0.015963
88. D(H 15,C 13,N 0,C 3) -60.0000 0.015963
89. D(H 15,C 13,N 0,C 1) 120.0000 0.015963
90. D(H 14,C 13,N 0,C 3) -180.0000 0.015963
91. D(H 14,C 13,N 0,C 1) -0.0000 0.015963
-----------------------------------------------------------------
Number of atoms .... 18
Number of degrees of freedom .... 91
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.580800 0.702700 -0.227900
C 1.706200 -0.737400 -0.212600
N 0.534000 -1.567100 -0.350300
C 0.323100 1.360000 0.027400
C -0.812300 0.455300 0.081700
C -0.696700 -0.932200 -0.066200
N -2.188600 0.699000 0.278300
C -2.851200 -0.520500 0.253200
N -1.953700 -1.518800 0.042600
H -3.927100 -0.678700 0.376200
O 2.813600 -1.255800 -0.169300
O 0.284900 2.574400 0.159100
H -2.335267 1.157170 1.189052
C 2.761066 1.514538 -0.509841
H 3.602829 0.874907 -0.674789
H 2.586277 2.106546 -1.383840
H 2.959082 2.157138 0.322479
H 0.590022 -2.555035 -0.636213
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669
1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756
2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971
3 C 6.0000 0 12.011 0.610571 2.570028 0.051778
4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391
5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100
6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911
7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479
8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502
9 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915
10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931
11 O 8.0000 0 15.999 0.538383 4.864911 0.300655
12 H 1.0000 0 1.008 -4.413015 2.186733 2.246983
13 C 6.0000 0 12.011 5.217659 2.862062 -0.963460
14 H 1.0000 0 1.008 6.808360 1.653335 -1.275166
15 H 1.0000 0 1.008 4.887355 3.980796 -2.615079
16 H 1.0000 0 1.008 5.591855 4.076399 0.609396
17 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.445630402281 0.00000000 0.00000000
N 2 1 0 1.442711412584 120.09319559 0.00000000
C 1 2 3 1.441884416311 121.86418049 19.10701699
C 4 1 2 1.452777938984 113.85604766 350.66936348
C 5 4 1 1.400140714357 123.27386094 1.52279710
N 5 4 1 1.411468363089 131.28083079 181.42635102
C 7 5 4 1.388109873173 108.13414035 180.45832195
N 8 7 5 1.358845649807 109.44825229 359.68163997
H 8 7 5 1.094402599595 126.45793862 179.96476547
O 2 1 3 1.223498348998 120.06417376 175.30490446
O 4 1 2 1.222117625272 119.95556043 171.54853194
H 7 5 4 1.029999971416 109.80444863 300.25151074
C 1 2 3 1.460000000010 119.06790975 199.10701699
H 14 1 2 1.070000052425 109.47122064 0.00000000
H 14 1 2 1.070000052398 109.47122064 120.00000000
H 14 1 2 1.070000052434 109.47122063 240.00000000
H 3 2 1 1.029999971352 122.27021434 160.48929647
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.731845551182 0.00000000 0.00000000
N 2 1 0 2.726329460066 120.09319559 0.00000000
C 1 2 3 2.724766663596 121.86418049 19.10701699
C 4 1 2 2.745352438083 113.85604766 350.66936348
C 5 4 1 2.645882499088 123.27386094 1.52279710
N 5 4 1 2.667288652932 131.28083079 181.42635102
C 7 5 4 2.623147504089 108.13414035 180.45832195
N 8 7 5 2.567846136406 109.44825229 359.68163997
H 8 7 5 2.068121193486 126.45793862 179.96476547
O 2 1 3 2.312076804910 120.06417376 175.30490446
O 4 1 2 2.309467615202 119.95556043 171.54853194
H 7 5 4 1.946417863922 109.80444863 300.25151074
C 1 2 3 2.759000155544 119.06790975 199.10701699
H 14 1 2 2.022007062366 109.47122064 0.00000000
H 14 1 2 2.022007062313 109.47122064 120.00000000
H 14 1 2 2.022007062381 109.47122063 240.00000000
H 3 2 1 1.946417863802 122.27021434 160.48929647
---------------------
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 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3634
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9541
la=0 lb=0: 1033 shell pairs
la=1 lb=0: 1294 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 486 shell pairs
la=2 lb=1: 323 shell pairs
la=2 lb=2: 68 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.06
MB left = 4087.94
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 691.266177428580 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.625e-04
Time for diagonalization ... 0.005 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 ... 0.006 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 ... 91595
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5089
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.2 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 .... 654
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 198
Nuclear Repulsion ENuc .... 691.2661774286 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 ( 0.2 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 = 85.998003510
EX = -74.902070211
EC = -2.917688603
EX+EC = -77.819758814
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 ( 0.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.8 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.2916120056266891 0.00e+00 5.54e-03 1.74e-01 2.64e-01 0.700 1.5
Warning: op=0 Small HOMO/LUMO gap ( 0.093) - skipping pre-diagonalization
Will do a full diagonalization
2 -600.4633298480883923 -1.72e-01 2.41e-03 6.59e-02 6.74e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.5109414057432105 -4.76e-02 8.24e-04 1.56e-02 2.93e-02 0.700 1.1
4 -600.5430888279485089 -3.21e-02 1.21e-03 2.72e-02 2.01e-02 0.000 1.1
5 -600.6193005661021971 -7.62e-02 3.87e-04 9.05e-03 8.92e-03 0.000 1.1
6 -600.6201250487198422 -8.24e-04 1.59e-04 4.52e-03 3.37e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -600.6202275116849023 -1.02e-04 6.61e-05 1.79e-03 1.39e-03 1.1
*** Restarting incremental Fock matrix formation ***
8 -600.6202483065793558 -2.08e-05 5.69e-05 1.18e-03 1.49e-04 1.2
9 -600.6202508451320909 -2.54e-06 2.93e-05 8.39e-04 1.98e-04 1.0
10 -600.6202504924475534 3.53e-07 2.54e-05 5.89e-04 3.65e-04 1.0
11 -600.6202518613414441 -1.37e-06 1.63e-05 4.56e-04 7.83e-05 1.0
12 -600.6202516581923874 2.03e-07 1.22e-05 3.35e-04 1.01e-04 0.9
13 -600.6202521712197040 -5.13e-07 8.32e-06 2.21e-04 3.50e-05 0.9
14 -600.6202520471482558 1.24e-07 5.75e-06 1.62e-04 8.09e-05 0.9
15 -600.6202522192303377 -1.72e-07 4.55e-06 1.15e-04 1.65e-05 0.9
16 -600.6202521933643084 2.59e-08 2.87e-06 7.23e-05 3.17e-05 0.9
17 -600.6202522322056438 -3.88e-08 1.75e-06 4.33e-05 7.78e-06 0.9
18 -600.6202522263866967 5.82e-09 1.19e-06 2.74e-05 9.74e-06 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.62025223417243 Eh -16343.70796 eV
Components:
Nuclear Repulsion : 691.26617742858014 Eh 18810.30899 eV
Electronic Energy : -1291.88642966275256 Eh -35154.01695 eV
One Electron Energy: -2189.01252343697024 Eh -59566.05904 eV
Two Electron Energy: 897.12609377421779 Eh 24412.04210 eV
Virial components:
Potential Energy : -1195.49646898693345 Eh -32531.11277 eV
Kinetic Energy : 594.87621675276102 Eh 16187.40481 eV
Virial Ratio : 2.00965584993928
DFT components:
N(Alpha) : 43.000012268488 electrons
N(Beta) : 43.000012268488 electrons
N(Total) : 86.000024536976 electrons
E(X) : -75.867548477616 Eh
E(C) : -2.938012789983 Eh
E(XC) : -78.805561267600 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.8189e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7360e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1853e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3922e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.7402e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7630e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.740999 -509.9685
1 2.0000 -18.736079 -509.8346
2 2.0000 -14.068295 -382.8178
3 2.0000 -14.065798 -382.7498
4 2.0000 -14.056762 -382.5039
5 2.0000 -14.010213 -381.2373
6 2.0000 -10.040504 -273.2160
7 2.0000 -10.008020 -272.3321
8 2.0000 -9.986943 -271.7585
9 2.0000 -9.985458 -271.7181
10 2.0000 -9.947315 -270.6802
11 2.0000 -9.927517 -270.1415
12 2.0000 -0.969546 -26.3827
13 2.0000 -0.947041 -25.7703
14 2.0000 -0.938176 -25.5291
15 2.0000 -0.866397 -23.5759
16 2.0000 -0.839678 -22.8488
17 2.0000 -0.796738 -21.6804
18 2.0000 -0.705327 -19.1929
19 2.0000 -0.656573 -17.8663
20 2.0000 -0.592097 -16.1118
21 2.0000 -0.578787 -15.7496
22 2.0000 -0.565929 -15.3997
23 2.0000 -0.534836 -14.5536
24 2.0000 -0.518132 -14.0991
25 2.0000 -0.469853 -12.7854
26 2.0000 -0.451365 -12.2823
27 2.0000 -0.438152 -11.9227
28 2.0000 -0.426210 -11.5978
29 2.0000 -0.417588 -11.3632
30 2.0000 -0.391856 -10.6629
31 2.0000 -0.381691 -10.3864
32 2.0000 -0.376913 -10.2563
33 2.0000 -0.360301 -9.8043
34 2.0000 -0.351228 -9.5574
35 2.0000 -0.349161 -9.5012
36 2.0000 -0.303745 -8.2653
37 2.0000 -0.268148 -7.2967
38 2.0000 -0.249888 -6.7998
39 2.0000 -0.244096 -6.6422
40 2.0000 -0.233774 -6.3613
41 2.0000 -0.216029 -5.8785
42 2.0000 -0.210511 -5.7283
43 0.0000 -0.086898 -2.3646
44 0.0000 -0.034222 -0.9312
45 0.0000 -0.024999 -0.6802
46 0.0000 0.022665 0.6167
47 0.0000 0.029104 0.7920
48 0.0000 0.051693 1.4066
49 0.0000 0.065410 1.7799
50 0.0000 0.071370 1.9421
51 0.0000 0.094236 2.5643
52 0.0000 0.102519 2.7897
53 0.0000 0.124219 3.3802
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.341876
1 C : 0.204913
2 N : -0.133031
3 C : 0.162514
4 C : -0.114714
5 C : 0.083041
6 N : -0.074806
7 C : 0.102773
8 N : -0.171734
9 H : 0.054802
10 O : -0.195817
11 O : -0.178833
12 H : 0.167971
13 C : 0.150322
14 H : 0.047744
15 H : 0.038166
16 H : 0.039842
17 H : 0.158722
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.486271 s : 3.486271
pz : 1.568270 p : 3.832905
px : 1.173031
py : 1.091603
dz2 : 0.002471 d : 0.022700
dxz : 0.003424
dyz : 0.003516
dx2y2 : 0.007696
dxy : 0.005592
1 C s : 3.010534 s : 3.010534
pz : 0.914980 p : 2.665493
px : 0.856368
py : 0.894146
dz2 : 0.006680 d : 0.119060
dxz : 0.022554
dyz : 0.014331
dx2y2 : 0.039232
dxy : 0.036263
2 N s : 3.389139 s : 3.389139
pz : 1.576311 p : 3.727317
px : 1.072434
py : 1.078573
dz2 : 0.001987 d : 0.016574
dxz : 0.003499
dyz : 0.001577
dx2y2 : 0.004634
dxy : 0.004877
3 C s : 3.004777 s : 3.004777
pz : 0.895112 p : 2.724786
px : 0.931035
py : 0.898639
dz2 : 0.006564 d : 0.107923
dxz : 0.009146
dyz : 0.024168
dx2y2 : 0.021776
dxy : 0.046268
4 C s : 3.112780 s : 3.112780
pz : 1.172682 p : 2.953938
px : 0.874276
py : 0.906980
dz2 : 0.004577 d : 0.047996
dxz : 0.008601
dyz : 0.005638
dx2y2 : 0.015788
dxy : 0.013392
5 C s : 3.037891 s : 3.037891
pz : 0.996291 p : 2.808172
px : 0.824901
py : 0.986980
dz2 : 0.005780 d : 0.070896
dxz : 0.014716
dyz : 0.009114
dx2y2 : 0.021290
dxy : 0.019996
6 N s : 3.394656 s : 3.394656
pz : 1.262291 p : 3.653664
px : 1.128309
py : 1.263063
dz2 : 0.005289 d : 0.026487
dxz : 0.005296
dyz : 0.004193
dx2y2 : 0.006270
dxy : 0.005438
7 C s : 3.138959 s : 3.138959
pz : 1.002001 p : 2.695573
px : 0.873890
py : 0.819682
dz2 : 0.004496 d : 0.062695
dxz : 0.005169
dyz : 0.011214
dx2y2 : 0.022979
dxy : 0.018836
8 N s : 3.565718 s : 3.565718
pz : 1.168407 p : 3.579705
px : 0.973412
py : 1.437886
dz2 : 0.003211 d : 0.026311
dxz : 0.003586
dyz : 0.005022
dx2y2 : 0.005098
dxy : 0.009394
9 H s : 0.923070 s : 0.923070
pz : 0.005123 p : 0.022127
px : 0.014783
py : 0.002221
10 O s : 3.745702 s : 3.745702
pz : 1.423309 p : 4.432831
px : 1.366094
py : 1.643428
dz2 : 0.001953 d : 0.017283
dxz : 0.004460
dyz : 0.001036
dx2y2 : 0.004671
dxy : 0.005164
11 O s : 3.718432 s : 3.718432
pz : 1.401849 p : 4.443133
px : 1.723116
py : 1.318168
dz2 : 0.001997 d : 0.017268
dxz : 0.000075
dyz : 0.005396
dx2y2 : 0.005879
dxy : 0.003921
12 H s : 0.785966 s : 0.785966
pz : 0.021517 p : 0.046063
px : 0.009467
py : 0.015080
13 C s : 2.943034 s : 2.943034
pz : 1.036429 p : 2.870864
px : 0.880483
py : 0.953952
dz2 : 0.005983 d : 0.035780
dxz : 0.005125
dyz : 0.009559
dx2y2 : 0.004212
dxy : 0.010901
14 H s : 0.926852 s : 0.926852
pz : 0.005964 p : 0.025404
px : 0.009937
py : 0.009503
15 H s : 0.937477 s : 0.937477
pz : 0.011933 p : 0.024357
px : 0.004282
py : 0.008141
16 H s : 0.935788 s : 0.935788
pz : 0.011132 p : 0.024370
px : 0.004643
py : 0.008595
17 H s : 0.799250 s : 0.799250
pz : 0.012612 p : 0.042028
px : 0.005152
py : 0.024264
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.044270
1 C : 0.086733
2 N : 0.004149
3 C : 0.038352
4 C : -0.108225
5 C : 0.018909
6 N : 0.053146
7 C : 0.041627
8 N : -0.131166
9 H : 0.036228
10 O : -0.182638
11 O : -0.177334
12 H : 0.113823
13 C : 0.039684
14 H : 0.034206
15 H : 0.032318
16 H : 0.032333
17 H : 0.112127
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.121868 s : 3.121868
pz : 1.514607 p : 3.866176
px : 1.193762
py : 1.157807
dz2 : 0.005546 d : 0.056227
dxz : 0.006403
dyz : 0.006425
dx2y2 : 0.021174
dxy : 0.016678
1 C s : 2.835563 s : 2.835563
pz : 0.907454 p : 2.809637
px : 0.966808
py : 0.935375
dz2 : 0.014981 d : 0.268067
dxz : 0.043068
dyz : 0.028231
dx2y2 : 0.094117
dxy : 0.087670
2 N s : 3.077865 s : 3.077865
pz : 1.535556 p : 3.872026
px : 1.152389
py : 1.184081
dz2 : 0.004134 d : 0.045960
dxz : 0.007305
dyz : 0.003297
dx2y2 : 0.015215
dxy : 0.016009
3 C s : 2.841953 s : 2.841953
pz : 0.895846 p : 2.864189
px : 0.957001
py : 1.011341
dz2 : 0.015552 d : 0.255506
dxz : 0.019282
dyz : 0.047462
dx2y2 : 0.057387
dxy : 0.115824
4 C s : 2.860056 s : 2.860056
pz : 1.127476 p : 3.124454
px : 0.954266
py : 1.042712
dz2 : 0.011214 d : 0.123715
dxz : 0.015848
dyz : 0.011437
dx2y2 : 0.049011
dxy : 0.036205
5 C s : 2.846990 s : 2.846990
pz : 0.993234 p : 2.967486
px : 0.942434
py : 1.031818
dz2 : 0.012747 d : 0.166615
dxz : 0.028194
dyz : 0.019616
dx2y2 : 0.056026
dxy : 0.050031
6 N s : 3.103148 s : 3.103148
pz : 1.284126 p : 3.782440
px : 1.191462
py : 1.306852
dz2 : 0.012017 d : 0.061265
dxz : 0.010658
dyz : 0.007855
dx2y2 : 0.016767
dxy : 0.013969
7 C s : 2.883619 s : 2.883619
pz : 0.987254 p : 2.933750
px : 1.013917
py : 0.932580
dz2 : 0.009761 d : 0.141004
dxz : 0.007986
dyz : 0.020818
dx2y2 : 0.051659
dxy : 0.050779
8 N s : 3.272838 s : 3.272838
pz : 1.173984 p : 3.803698
px : 1.111286
py : 1.518428
dz2 : 0.006207 d : 0.054630
dxz : 0.007885
dyz : 0.006159
dx2y2 : 0.010974
dxy : 0.023404
9 H s : 0.892947 s : 0.892947
pz : 0.016003 p : 0.070825
px : 0.045785
py : 0.009037
10 O s : 3.557070 s : 3.557070
pz : 1.426210 p : 4.595181
px : 1.488213
py : 1.680758
dz2 : 0.004320 d : 0.030386
dxz : 0.005930
dyz : 0.001360
dx2y2 : 0.008554
dxy : 0.010222
11 O s : 3.552950 s : 3.552950
pz : 1.407581 p : 4.594086
px : 1.742140
py : 1.444365
dz2 : 0.004261 d : 0.030299
dxz : 0.000101
dyz : 0.007330
dx2y2 : 0.012610
dxy : 0.005996
12 H s : 0.764422 s : 0.764422
pz : 0.061972 p : 0.121755
px : 0.022366
py : 0.037416
13 C s : 2.814999 s : 2.814999
pz : 1.082884 p : 3.052118
px : 0.946912
py : 1.022321
dz2 : 0.015639 d : 0.093199
dxz : 0.011502
dyz : 0.026542
dx2y2 : 0.009844
dxy : 0.029672
14 H s : 0.891364 s : 0.891364
pz : 0.015265 p : 0.074431
px : 0.031636
py : 0.027530
15 H s : 0.897697 s : 0.897697
pz : 0.034130 p : 0.069985
px : 0.012844
py : 0.023012
16 H s : 0.897124 s : 0.897124
pz : 0.032274 p : 0.070543
px : 0.013755
py : 0.024514
17 H s : 0.768532 s : 0.768532
pz : 0.037332 p : 0.119341
px : 0.014409
py : 0.067601
*****************************
* 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 7.3419 7.0000 -0.3419 3.1596 3.1596 -0.0000
1 C 5.7951 6.0000 0.2049 4.2821 4.2821 0.0000
2 N 7.1330 7.0000 -0.1330 3.2362 3.2362 0.0000
3 C 5.8375 6.0000 0.1625 4.2421 4.2421 -0.0000
4 C 6.1147 6.0000 -0.1147 3.7567 3.7567 -0.0000
5 C 5.9170 6.0000 0.0830 4.0607 4.0607 0.0000
6 N 7.0748 7.0000 -0.0748 3.3943 3.3943 -0.0000
7 C 5.8972 6.0000 0.1028 3.9593 3.9593 0.0000
8 N 7.1717 7.0000 -0.1717 3.0968 3.0968 0.0000
9 H 0.9452 1.0000 0.0548 0.9963 0.9963 0.0000
10 O 8.1958 8.0000 -0.1958 2.3312 2.3312 0.0000
11 O 8.1788 8.0000 -0.1788 2.3765 2.3765 0.0000
12 H 0.8320 1.0000 0.1680 0.9860 0.9860 -0.0000
13 C 5.8497 6.0000 0.1503 3.9162 3.9162 0.0000
14 H 0.9523 1.0000 0.0477 1.0340 1.0340 -0.0000
15 H 0.9618 1.0000 0.0382 1.0010 1.0010 -0.0000
16 H 0.9602 1.0000 0.0398 1.0058 1.0058 0.0000
17 H 0.8413 1.0000 0.1587 1.0036 1.0036 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0311 B( 0-N , 3-C ) : 0.9947 B( 0-N , 13-C ) : 0.9535
B( 1-C , 2-N ) : 1.0451 B( 1-C , 10-O ) : 2.0793 B( 2-N , 5-C ) : 1.1305
B( 2-N , 17-H ) : 0.9020 B( 3-C , 4-C ) : 1.0207 B( 3-C , 11-O ) : 2.1416
B( 4-C , 5-C ) : 1.3593 B( 4-C , 6-N ) : 1.1593 B( 5-C , 8-N ) : 1.3804
B( 6-N , 7-C ) : 1.2098 B( 6-N , 12-H ) : 0.9028 B( 7-C , 8-N ) : 1.5760
B( 7-C , 9-H ) : 0.9689 B( 13-C , 14-H ) : 0.9524 B( 13-C , 15-H ) : 0.9680
B( 13-C , 16-H ) : 0.9665
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 19 sec
Total time .... 19.775 sec
Sum of individual times .... 18.838 sec ( 95.3%)
SCF preparation .... 0.132 sec ( 0.7%)
Fock matrix formation .... 18.536 sec ( 93.7%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 7.226 sec ( 39.0% of F)
XC integration .... 12.153 sec ( 65.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 4.705 sec ( 38.7% of XC)
Density eval. .... 2.691 sec ( 22.1% of XC)
XC-Functional eval. .... 0.750 sec ( 6.2% of XC)
XC-Potential eval. .... 3.571 sec ( 29.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.017 sec ( 0.1%)
Total Energy calculation .... 0.003 sec ( 0.0%)
Population analysis .... 0.006 sec ( 0.0%)
Orbital Transformation .... 0.016 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.068 sec ( 0.3%)
SOSCF solution .... 0.060 sec ( 0.3%)
Finished LeanSCF after 19.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021345517
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.641597751602
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 5.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000306654 0.000158832 -0.000030238
2 C : 0.000329102 -0.000238700 -0.000024083
3 N : 0.000146040 -0.000405309 -0.000060004
4 C : 0.000038706 0.000391085 0.000031108
5 C : -0.000292989 0.000064610 0.000041863
6 C : -0.000238539 -0.000218232 0.000000591
7 N : -0.000415275 0.000085074 0.000025985
8 C : -0.000388399 -0.000055377 0.000055259
9 N : -0.000326694 -0.000252364 0.000007154
10 H : -0.000087360 -0.000017654 0.000007088
11 O : 0.000346779 -0.000275593 0.000004568
12 O : 0.000003731 0.000480551 0.000050265
13 H : -0.000094518 0.000053120 0.000084674
14 C : 0.000386339 0.000262261 -0.000080481
15 H : 0.000091926 0.000021155 -0.000017555
16 H : 0.000075791 0.000076174 -0.000053545
17 H : 0.000080963 0.000074043 0.000012715
18 H : 0.000037741 -0.000203676 -0.000055364
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 ... 0.0014483406
RMS gradient ... 0.0001970942
MAX gradient ... 0.0004805515
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.035678978 0.035230381 -0.001914921
2 C : -0.015551205 0.010913805 0.012488728
3 N : 0.020956435 -0.047938237 -0.015063867
4 C : -0.008897661 -0.005370698 0.002559838
5 C : -0.001294529 0.024214610 -0.000581875
6 C : 0.012773903 0.007451496 0.011418208
7 N : -0.004037456 -0.011259206 -0.020237644
8 C : -0.065498778 0.028344663 0.008514757
9 N : 0.010327197 -0.000519461 0.008884349
10 H : 0.001300354 -0.003661303 -0.002826476
11 O : 0.003430552 0.000745017 0.003035540
12 O : 0.001712154 -0.009475536 -0.000437868
13 H : 0.010060589 -0.020077859 0.008655310
14 C : 0.019605401 0.015404632 -0.010634043
15 H : -0.016261673 0.017205766 0.002030949
16 H : 0.005755872 -0.016164143 0.020205097
17 H : -0.005243490 -0.017433395 -0.018752990
18 H : -0.004816645 -0.007610530 -0.007343095
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000909974 -0.0000572787 0.0002465628
Norm of the Cartesian gradient ... 0.1284225555
RMS gradient ... 0.0174760962
MAX gradient ... 0.0654987777
-------
TIMINGS
-------
Total SCF gradient time .... 7.897 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.298 sec ( 3.8%)
RI-J Coulomb gradient .... 1.697 sec ( 21.5%)
XC gradient .... 5.856 sec ( 74.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.641597752 Eh
Current gradient norm .... 0.128422555 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 .... 0.923577187
Lowest eigenvalues of augmented Hessian:
-0.033636779 0.015963618 0.016648996 0.016811521 0.016859398
Length of the computed step .... 0.415138604
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014963
iter: 5 x= -0.004807 g= 116.998660 f(x)= 0.989683
iter: 10 x= -0.073906 g= 1.121683 f(x)= 0.004908
The output lambda is .... -0.074177 (14 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0314485451
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0554905912 RMS(Int)= 0.9312500972
Iter 5: RMS(Cart)= 0.0000000734 RMS(Int)= 0.0000000602
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0118710511 0.0001000000 NO
MAX gradient 0.0334444049 0.0003000000 NO
RMS step 0.0314485451 0.0020000000 NO
MAX step 0.0947119364 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0305 Max(Angles) 3.67
Max(Dihed) 5.43 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4456 0.020439 -0.0199 1.4257
2. B(N 2,C 1) 1.4427 0.027210 -0.0269 1.4158
3. B(C 3,N 0) 1.4419 0.011879 -0.0113 1.4306
4. B(C 4,C 3) 1.4528 0.007614 -0.0071 1.4457
5. B(C 5,C 4) 1.4001 0.009204 -0.0072 1.3930
6. B(C 5,N 2) 1.4137 0.033444 -0.0305 1.3831
7. B(N 6,C 4) 1.4115 0.015581 -0.0137 1.3978
8. B(C 7,N 6) 1.3881 -0.005248 0.0041 1.3922
9. B(N 8,C 7) 1.3588 0.029782 -0.0228 1.3360
10. B(N 8,C 5) 1.3914 0.024811 -0.0208 1.3706
11. B(H 9,C 7) 1.0944 -0.001066 0.0013 1.0957
12. B(O 10,C 1) 1.2235 0.002897 -0.0014 1.2221
13. B(O 11,C 3) 1.2221 -0.009516 0.0045 1.2267
14. B(H 12,N 6) 1.0300 -0.002709 0.0030 1.0330
15. B(C 13,N 0) 1.4600 0.003948 -0.0041 1.4559
16. B(H 14,C 13) 1.0700 -0.023389 0.0268 1.0968
17. B(H 15,C 13) 1.0700 -0.026388 0.0302 1.1002
18. B(H 16,C 13) 1.0700 -0.026030 0.0298 1.0998
19. B(H 17,N 2) 1.0300 0.009076 -0.0101 1.0199
20. A(C 1,N 0,C 13) 119.07 0.008113 -1.08 117.98
21. A(C 3,N 0,C 13) 119.07 0.011158 -1.47 117.60
22. A(C 1,N 0,C 3) 121.86 -0.019271 2.55 124.41
23. A(N 2,C 1,O 10) 119.68 -0.007142 0.90 120.58
24. A(N 0,C 1,N 2) 120.09 0.019305 -2.30 117.79
25. A(N 0,C 1,O 10) 120.06 -0.012352 1.48 121.55
26. A(C 5,N 2,H 17) 122.27 0.005462 -0.63 121.64
27. A(C 1,N 2,H 17) 122.27 0.015011 -1.97 120.30
28. A(C 1,N 2,C 5) 115.46 -0.020473 2.59 118.05
29. A(N 0,C 3,C 4) 113.86 0.014454 -1.62 112.23
30. A(C 4,C 3,O 11) 126.18 -0.005701 0.64 126.82
31. A(N 0,C 3,O 11) 119.96 -0.008748 0.98 120.94
32. A(C 3,C 4,N 6) 131.28 0.005761 -0.66 130.62
33. A(C 3,C 4,C 5) 123.27 -0.000900 0.08 123.36
34. A(C 5,C 4,N 6) 105.45 -0.004864 0.58 106.02
35. A(N 2,C 5,C 4) 122.56 0.005919 -0.71 121.85
36. A(C 4,C 5,N 8) 109.57 -0.014726 1.71 111.28
37. A(N 2,C 5,N 8) 127.80 0.008794 -0.97 126.82
38. A(C 7,N 6,H 12) 109.80 -0.014630 2.76 112.56
39. A(C 4,N 6,H 12) 109.80 -0.013929 2.68 112.48
40. A(C 4,N 6,C 7) 108.13 0.029381 -3.20 104.94
41. A(N 8,C 7,H 9) 124.09 0.011678 -1.25 122.84
42. A(N 6,C 7,H 9) 126.46 0.020096 -2.42 124.03
43. A(N 6,C 7,N 8) 109.45 -0.031754 3.67 113.11
44. A(C 5,N 8,C 7) 107.40 0.021978 -2.78 104.63
45. A(H 15,C 13,H 16) 109.47 0.002098 -0.36 109.11
46. A(H 14,C 13,H 16) 109.47 -0.001657 0.26 109.73
47. A(N 0,C 13,H 16) 109.47 -0.003284 0.45 109.92
48. A(H 14,C 13,H 15) 109.47 -0.003389 0.53 110.01
49. A(N 0,C 13,H 15) 109.47 0.000553 -0.09 109.38
50. A(N 0,C 13,H 14) 109.47 0.005678 -0.79 108.68
51. D(N 2,C 1,N 0,C 3) 19.11 0.004015 -1.94 17.17
52. D(N 2,C 1,N 0,C 13) -160.89 0.005574 -2.70 -163.59
53. D(O 10,C 1,N 0,C 13) 14.41 0.002564 -1.47 12.94
54. D(O 10,C 1,N 0,C 3) -165.59 0.001005 -0.71 -166.30
55. D(H 17,N 2,C 1,N 0) 160.49 -0.005154 2.30 162.79
56. D(C 5,N 2,C 1,N 0) -19.51 -0.004139 2.08 -17.43
57. D(C 5,N 2,C 1,O 10) 165.17 -0.000889 0.83 166.00
58. D(H 17,N 2,C 1,O 10) -14.83 -0.001904 1.05 -13.78
59. D(O 11,C 3,N 0,C 13) -8.45 -0.001440 1.28 -7.17
60. D(O 11,C 3,N 0,C 1) 171.55 0.000119 0.52 172.07
61. D(C 4,C 3,N 0,C 1) -9.33 0.000384 0.73 -8.60
62. D(C 4,C 3,N 0,C 13) 170.67 -0.001175 1.49 172.16
63. D(N 6,C 4,C 3,N 0) -178.57 -0.001567 0.79 -177.78
64. D(C 5,C 4,C 3,O 11) -179.42 0.001612 -0.31 -179.73
65. D(C 5,C 4,C 3,N 0) 1.52 0.001342 -0.54 0.98
66. D(N 6,C 4,C 3,O 11) 0.48 -0.001297 1.02 1.50
67. D(N 8,C 5,C 4,N 6) -0.30 0.000204 -0.70 -1.01
68. D(N 2,C 5,C 4,N 6) 176.76 0.000167 -0.17 176.59
69. D(N 2,C 5,C 4,C 3) -3.32 -0.002092 0.87 -2.45
70. D(N 8,C 5,N 2,H 17) 8.53 0.000481 -0.69 7.85
71. D(N 8,C 5,N 2,C 1) -171.47 -0.000534 -0.47 -171.93
72. D(N 8,C 5,C 4,C 3) 179.62 -0.002055 0.33 179.96
73. D(C 4,C 5,N 2,H 17) -167.96 0.001264 -1.41 -169.37
74. D(C 4,C 5,N 2,C 1) 12.04 0.000249 -1.19 10.85
75. D(H 12,N 6,C 4,C 5) 120.17 -0.010062 4.88 125.05
76. D(H 12,N 6,C 4,C 3) -59.75 -0.007541 3.73 -56.02
77. D(C 7,N 6,C 4,C 5) 0.37 -0.001896 1.90 2.28
78. D(C 7,N 6,C 4,C 3) -179.54 0.000626 0.75 -178.79
79. D(H 9,C 7,N 6,C 4) 179.96 -0.001296 0.10 180.07
80. D(N 8,C 7,N 6,H 12) -120.11 0.010943 -5.43 -125.54
81. D(N 8,C 7,N 6,C 4) -0.32 0.003217 -2.50 -2.82
82. D(H 9,C 7,N 6,H 12) 60.17 0.006430 -2.83 57.35
83. D(C 5,N 8,C 7,H 9) 179.85 0.001289 -0.49 179.36
84. D(C 5,N 8,C 7,N 6) 0.13 -0.003128 2.04 2.16
85. D(C 7,N 8,C 5,C 4) 0.12 0.001810 -0.81 -0.69
86. D(C 7,N 8,C 5,N 2) -176.75 0.002017 -1.39 -178.14
87. D(H 16,C 13,N 0,C 1) -120.00 0.000041 0.12 -119.88
88. D(H 15,C 13,N 0,C 3) -60.00 0.000658 -0.39 -60.39
89. D(H 15,C 13,N 0,C 1) 120.00 -0.000857 0.35 120.35
90. D(H 14,C 13,N 0,C 3) -180.00 0.000993 -0.51 -180.51
91. D(H 14,C 13,N 0,C 1) -0.00 -0.000522 0.23 0.23
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.253 %)
Internal coordinates : 0.000 s ( 1.399 %)
B/P matrices and projection : 0.001 s (26.027 %)
Hessian update/contruction : 0.000 s ( 9.968 %)
Making the step : 0.001 s (38.968 %)
Converting the step to Cartesian: 0.000 s ( 3.031 %)
Storing new data : 0.000 s ( 2.244 %)
Checking convergence : 0.000 s ( 1.078 %)
Final printing : 0.001 s (16.001 %)
Total time : 0.003 s
Time for energy+gradient : 30.839 s
Time for complete geometry iter : 31.025 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.546863 0.678031 -0.232992
C 1.694697 -0.740022 -0.238453
N 0.521377 -1.525465 -0.343957
C 0.316982 1.361768 0.024953
C -0.809045 0.457262 0.085887
C -0.692314 -0.922068 -0.068468
N -2.171006 0.710434 0.272377
C -2.773473 -0.544733 0.268482
N -1.911738 -1.538917 0.035975
H -3.849818 -0.708421 0.392131
O 2.796656 -1.268081 -0.218475
O 0.288664 2.581030 0.156363
H -2.359600 1.239008 1.139644
C 2.728105 1.488934 -0.491229
H 3.582208 0.821804 -0.659832
H 2.555756 2.112081 -1.381464
H 2.930798 2.140938 0.370999
H 0.581898 -2.507420 -0.612895
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.923148 1.281293 -0.440292
1 C 6.0000 0 12.011 3.202513 -1.398440 -0.450611
2 N 7.0000 0 14.007 0.985259 -2.882710 -0.649985
3 C 6.0000 0 12.011 0.599010 2.573369 0.047155
4 C 6.0000 0 12.011 -1.528873 0.864099 0.162304
5 C 6.0000 0 12.011 -1.308285 -1.742456 -0.129386
6 N 7.0000 0 14.007 -4.102607 1.342525 0.514719
7 C 6.0000 0 12.011 -5.241105 -1.029396 0.507357
8 N 7.0000 0 14.007 -3.612661 -2.908131 0.067982
9 H 1.0000 0 1.008 -7.275102 -1.338721 0.741021
10 O 8.0000 0 15.999 5.284914 -2.396325 -0.412858
11 O 8.0000 0 15.999 0.545495 4.877441 0.295483
12 H 1.0000 0 1.008 -4.458999 2.341386 2.153616
13 C 6.0000 0 12.011 5.155371 2.813678 -0.928288
14 H 1.0000 0 1.008 6.769392 1.552985 -1.246902
15 H 1.0000 0 1.008 4.829679 3.991254 -2.610588
16 H 1.0000 0 1.008 5.538406 4.045787 0.701087
17 H 1.0000 0 1.008 1.099628 -4.738337 -1.158203
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.425748943667 0.00000000 0.00000000
N 2 1 0 1.415885146113 117.78158378 0.00000000
C 1 2 3 1.430608361853 124.41516583 17.18597239
C 4 1 2 1.445608019706 112.22215636 351.41915389
C 3 2 1 1.383122583789 118.05514223 342.55739918
N 5 4 1 1.397788446676 130.63673396 182.20213951
C 7 5 4 1.392273344235 104.94967552 181.18290628
N 8 7 5 1.336057474214 113.09317269 357.14506992
H 8 7 5 1.095719669119 124.01652759 180.04657180
O 2 1 3 1.222112192140 121.54618798 176.51850819
O 4 1 2 1.226650236744 120.94525441 172.07900385
H 7 5 4 1.033010452152 112.49343271 303.96609710
C 1 2 3 1.455878179910 117.98052238 196.42134106
H 14 1 2 1.096805138226 108.68121173 0.21811614
H 14 1 2 1.100242617327 109.38311311 120.33585402
H 14 1 2 1.099832409833 109.91750016 240.11609903
H 3 2 1 1.019914913767 120.30242279 162.76860241
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.694275039258 0.00000000 0.00000000
N 2 1 0 2.675635163240 117.78158378 0.00000000
C 1 2 3 2.703458008799 124.41516583 17.18597239
C 4 1 2 2.731803254244 112.22215636 351.41915389
C 3 2 1 2.613722893003 118.05514223 342.55739918
N 5 4 1 2.641437357376 130.63673396 182.20213951
C 7 5 4 2.631015324162 104.94967552 181.18290628
N 8 7 5 2.524782725442 113.09317269 357.14506992
H 8 7 5 2.070610094186 124.01652759 180.04657180
O 2 1 3 2.309457348070 121.54618798 176.51850819
O 4 1 2 2.318033009555 120.94525441 172.07900385
H 7 5 4 1.952106848046 112.49343271 303.96609710
C 1 2 3 2.751211044381 117.98052238 196.42134106
H 14 1 2 2.072661333524 108.68121173 0.21811614
H 14 1 2 2.079157227616 109.38311311 120.33585402
H 14 1 2 2.078382047796 109.91750016 240.11609903
H 3 2 1 1.927359866922 120.30242279 162.76860241
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3645
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9593
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1297 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 324 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 696.838584282801 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.203e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91566
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5087
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6352648785263000 0.00e+00 3.87e-04 6.12e-03 1.69e-02 0.700 1.3
2 -600.6367225098184690 -1.46e-03 3.30e-04 5.44e-03 1.30e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6377713503783298 -1.05e-03 2.43e-04 4.07e-03 9.35e-03 0.700 1.1
4 -600.6384937073090668 -7.22e-04 5.85e-04 9.63e-03 6.65e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6401933234068338 -1.70e-03 4.51e-05 1.38e-03 9.90e-04 1.1
*** Restarting incremental Fock matrix formation ***
6 -600.6401967940190616 -3.47e-06 7.13e-05 2.39e-03 2.75e-04 1.3
7 -600.6401792175923902 1.76e-05 5.57e-05 1.89e-03 7.79e-04 1.0
8 -600.6401993001180699 -2.01e-05 2.69e-05 7.84e-04 9.43e-05 1.0
9 -600.6401977180424865 1.58e-06 1.90e-05 4.91e-04 2.09e-04 1.0
10 -600.6401998068571402 -2.09e-06 1.12e-05 3.19e-04 5.78e-05 1.0
11 -600.6401994629110277 3.44e-07 8.00e-06 2.21e-04 1.18e-04 1.0
12 -600.6401998756281273 -4.13e-07 3.19e-06 9.19e-05 1.42e-05 0.9
13 -600.6401998398335991 3.58e-08 2.22e-06 7.04e-05 2.93e-05 0.9
14 -600.6401998824638895 -4.26e-08 8.04e-07 2.69e-05 3.53e-06 0.9
15 -600.6401998808704548 1.59e-09 5.66e-07 1.94e-05 7.69e-06 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.64019988647885 Eh -16344.25076 eV
Components:
Nuclear Repulsion : 696.83858428280121 Eh 18961.94188 eV
Electronic Energy : -1297.47878416928006 Eh -35306.19265 eV
One Electron Energy: -2200.02761363751961 Eh -59865.79489 eV
Two Electron Energy: 902.54882946823955 Eh 24559.60224 eV
Virial components:
Potential Energy : -1195.74119660077781 Eh -32537.77215 eV
Kinetic Energy : 595.10099671429896 Eh 16193.52138 eV
Virial Ratio : 2.00930800520040
DFT components:
N(Alpha) : 43.000023648951 electrons
N(Beta) : 43.000023648951 electrons
N(Total) : 86.000047297901 electrons
E(X) : -75.919179587432 Eh
E(C) : -2.943984512018 Eh
E(XC) : -78.863164099450 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5934e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9434e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.6609e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 9.9014e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.6860e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1854e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 16 sec
Finished LeanSCF after 16.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021574321
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.661774207223
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec)
XC gradient ... done ( 5.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000304596 0.000149814 -0.000032302
2 C : 0.000330143 -0.000235596 -0.000030726
3 N : 0.000140185 -0.000388415 -0.000056868
4 C : 0.000040298 0.000389977 0.000030474
5 C : -0.000343574 0.000026778 0.000047376
6 C : -0.000374781 -0.000164395 0.000027521
7 N : -0.000406829 0.000072717 0.000018527
8 C : -0.000222178 -0.000056025 0.000035797
9 N : -0.000325208 -0.000270280 0.000005256
10 H : -0.000083694 -0.000018752 0.000007829
11 O : 0.000349765 -0.000275796 -0.000005447
12 O : 0.000009023 0.000486244 0.000049767
13 H : -0.000097173 0.000062741 0.000087385
14 C : 0.000391250 0.000264573 -0.000075657
15 H : 0.000089734 0.000022052 -0.000016043
16 H : 0.000077057 0.000075180 -0.000048993
17 H : 0.000081021 0.000072369 0.000011400
18 H : 0.000040365 -0.000213187 -0.000055294
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 ... 0.0014431259
RMS gradient ... 0.0001963846
MAX gradient ... 0.0004862440
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.017895520 0.017506118 -0.000957991
2 C : -0.009899206 0.007495243 0.007928883
3 N : 0.008467499 -0.027777941 -0.008762893
4 C : -0.003657681 -0.004978401 0.001263132
5 C : -0.006242471 0.010024092 -0.000294428
6 C : 0.001269363 0.001452463 0.010311374
7 N : -0.001310161 0.006249488 -0.021763118
8 C : -0.020452906 0.012423375 0.005270971
9 N : 0.008588810 -0.002833207 0.004452135
10 H : 0.001593592 -0.003515029 -0.003027706
11 O : -0.001077423 0.001804598 0.003609896
12 O : 0.000528804 -0.002757098 0.000383746
13 H : 0.008499611 -0.013449473 0.011842737
14 C : 0.002083226 0.002239048 -0.005305845
15 H : -0.002101105 0.003884378 -0.000298470
16 H : 0.001197435 -0.004367416 0.002741084
17 H : -0.001334953 -0.004451673 -0.002429010
18 H : -0.004047955 0.001051435 -0.004964497
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001176176 -0.0000508660 0.0001577101
Norm of the Cartesian gradient ... 0.0621953257
RMS gradient ... 0.0084637118
MAX gradient ... 0.0277779406
-------
TIMINGS
-------
Total SCF gradient time .... 7.825 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.296 sec ( 3.8%)
RI-J Coulomb gradient .... 1.592 sec ( 20.3%)
XC gradient .... 5.907 sec ( 75.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.661774207 Eh
Current gradient norm .... 0.062195326 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.895387613
Lowest eigenvalues of augmented Hessian:
-0.014814095 0.015963654 0.016656289 0.016813873 0.016996216
Length of the computed step .... 0.497312635
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014964
iter: 5 x= 0.000588 g= 229.592161 f(x)= 1.374450
iter: 10 x= -0.045121 g= 2.382687 f(x)= 0.006214
The output lambda is .... -0.045275 (14 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0314485451
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0473396617 RMS(Int)= 0.0316189324
Iter 5: RMS(Cart)= 0.0000002758 RMS(Int)= 0.0000002389
done
Storing new coordinates .... done
The predicted energy change is .... -0.007212919
Previously predicted energy change .... -0.017692445
Actually observed energy change .... -0.020176456
Ratio of predicted to observed change .... 1.140399507
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0201764556 0.0000050000 NO
RMS gradient 0.0046007139 0.0001000000 NO
MAX gradient 0.0120565220 0.0003000000 NO
RMS step 0.0314485451 0.0020000000 NO
MAX step 0.1119233274 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0167 Max(Angles) 3.30
Max(Dihed) 6.41 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4257 0.006732 -0.0104 1.4154
2. B(N 2,C 1) 1.4159 0.010659 -0.0167 1.3992
3. B(C 3,N 0) 1.4306 0.002424 -0.0037 1.4269
4. B(C 4,C 3) 1.4456 0.001796 -0.0031 1.4425
5. B(C 5,C 4) 1.3928 0.005772 -0.0071 1.3857
6. B(C 5,N 2) 1.3831 0.009782 -0.0149 1.3683
7. B(N 6,C 4) 1.3978 -0.001275 0.0006 1.3984
8. B(C 7,N 6) 1.3923 -0.000816 0.0003 1.3926
9. B(N 8,C 7) 1.3361 0.010534 -0.0132 1.3229
10. B(N 8,C 5) 1.3705 0.002154 -0.0027 1.3679
11. B(H 9,C 7) 1.0957 -0.001382 0.0027 1.0984
12. B(O 10,C 1) 1.2221 -0.001692 0.0011 1.2232
13. B(O 11,C 3) 1.2267 -0.002712 0.0023 1.2289
14. B(H 12,N 6) 1.0330 0.001509 -0.0026 1.0305
15. B(C 13,N 0) 1.4559 -0.000690 0.0010 1.4569
16. B(H 14,C 13) 1.0968 -0.003951 0.0075 1.1043
17. B(H 15,C 13) 1.1002 -0.004879 0.0092 1.1094
18. B(H 16,C 13) 1.0998 -0.004792 0.0090 1.1088
19. B(H 17,N 2) 1.0199 0.000056 -0.0003 1.0196
20. A(C 1,N 0,C 13) 117.98 0.003085 -0.70 117.28
21. A(C 3,N 0,C 13) 117.60 0.006694 -1.42 116.18
22. A(C 1,N 0,C 3) 124.42 -0.009765 2.12 126.53
23. A(N 2,C 1,O 10) 120.58 -0.004548 0.85 121.43
24. A(N 0,C 1,N 2) 117.78 0.012030 -2.15 115.63
25. A(N 0,C 1,O 10) 121.55 -0.007585 1.39 122.94
26. A(C 5,N 2,H 17) 121.64 0.002560 -0.50 121.14
27. A(C 1,N 2,H 17) 120.30 0.009499 -2.03 118.27
28. A(C 1,N 2,C 5) 118.06 -0.012057 2.53 120.58
29. A(N 0,C 3,C 4) 112.22 0.005234 -0.92 111.30
30. A(C 4,C 3,O 11) 126.83 -0.002200 0.39 127.22
31. A(N 0,C 3,O 11) 120.95 -0.003035 0.54 121.49
32. A(C 3,C 4,N 6) 130.64 0.000326 0.03 130.67
33. A(C 3,C 4,C 5) 123.34 0.000678 -0.08 123.27
34. A(C 5,C 4,N 6) 106.01 -0.000981 0.05 106.06
35. A(N 2,C 5,C 4) 121.85 0.003043 -0.59 121.26
36. A(C 4,C 5,N 8) 111.27 -0.003241 0.67 111.94
37. A(N 2,C 5,N 8) 126.84 0.000178 -0.04 126.80
38. A(C 7,N 6,H 12) 112.62 -0.007462 3.12 115.74
39. A(C 4,N 6,H 12) 112.49 -0.007911 3.30 115.79
40. A(C 4,N 6,C 7) 104.95 0.007944 -1.16 103.79
41. A(N 8,C 7,H 9) 122.82 0.000363 0.14 122.96
42. A(N 6,C 7,H 9) 124.02 0.008395 -1.59 122.42
43. A(N 6,C 7,N 8) 113.09 -0.008660 1.42 114.51
44. A(C 5,N 8,C 7) 104.61 0.004970 -1.01 103.60
45. A(H 15,C 13,H 16) 109.11 0.002367 -0.67 108.44
46. A(H 14,C 13,H 16) 109.73 -0.000661 0.19 109.92
47. A(N 0,C 13,H 16) 109.92 -0.002456 0.51 110.43
48. A(H 14,C 13,H 15) 110.00 -0.001663 0.47 110.47
49. A(N 0,C 13,H 15) 109.38 -0.000345 0.06 109.45
50. A(N 0,C 13,H 14) 108.68 0.002729 -0.56 108.12
51. D(N 2,C 1,N 0,C 3) 17.19 0.003430 -2.99 14.20
52. D(N 2,C 1,N 0,C 13) -163.58 0.004732 -3.97 -167.55
53. D(O 10,C 1,N 0,C 13) 12.94 0.002664 -2.53 10.41
54. D(O 10,C 1,N 0,C 3) -166.30 0.001362 -1.54 -167.84
55. D(H 17,N 2,C 1,N 0) 162.77 -0.004107 3.52 166.28
56. D(C 5,N 2,C 1,N 0) -17.44 -0.003611 3.27 -14.17
57. D(C 5,N 2,C 1,O 10) 166.00 -0.001446 1.81 167.81
58. D(H 17,N 2,C 1,O 10) -13.79 -0.001941 2.05 -11.73
59. D(O 11,C 3,N 0,C 13) -7.16 -0.001491 1.78 -5.37
60. D(O 11,C 3,N 0,C 1) 172.08 -0.000219 0.80 172.88
61. D(C 4,C 3,N 0,C 1) -8.58 -0.000285 1.10 -7.48
62. D(C 4,C 3,N 0,C 13) 172.18 -0.001557 2.08 174.26
63. D(N 6,C 4,C 3,N 0) -177.80 -0.000860 0.84 -176.95
64. D(C 5,C 4,C 3,O 11) -179.71 0.000727 -0.11 -179.82
65. D(C 5,C 4,C 3,N 0) 1.00 0.000800 -0.43 0.57
66. D(N 6,C 4,C 3,O 11) 1.50 -0.000933 1.16 2.66
67. D(N 8,C 5,C 4,N 6) -1.04 0.000160 -0.89 -1.92
68. D(N 2,C 5,C 4,N 6) 176.59 -0.000342 0.03 176.62
69. D(N 2,C 5,C 4,C 3) -2.46 -0.001662 1.03 -1.43
70. D(N 8,C 5,N 2,H 17) 7.84 0.001114 -1.16 6.68
71. D(N 8,C 5,N 2,C 1) -171.94 0.000597 -0.91 -172.86
72. D(N 8,C 5,C 4,C 3) 179.91 -0.001160 0.11 180.02
73. D(C 4,C 5,N 2,H 17) -169.39 0.001766 -2.26 -171.65
74. D(C 4,C 5,N 2,C 1) 10.82 0.001249 -2.01 8.81
75. D(H 12,N 6,C 4,C 5) 125.01 -0.008766 6.24 131.26
76. D(H 12,N 6,C 4,C 3) -56.03 -0.007310 5.14 -50.89
77. D(C 7,N 6,C 4,C 5) 2.23 -0.000244 1.28 3.51
78. D(C 7,N 6,C 4,C 3) -178.82 0.001212 0.18 -178.64
79. D(H 9,C 7,N 6,C 4) -179.95 -0.001378 0.08 -179.88
80. D(N 8,C 7,N 6,H 12) -125.56 0.009524 -6.41 -131.97
81. D(N 8,C 7,N 6,C 4) -2.85 0.000716 -1.34 -4.20
82. D(H 9,C 7,N 6,H 12) 57.35 0.007429 -4.99 52.35
83. D(C 5,N 8,C 7,H 9) 179.34 0.001627 -0.62 178.72
84. D(C 5,N 8,C 7,N 6) 2.20 -0.000711 0.79 2.99
85. D(C 7,N 8,C 5,C 4) -0.66 0.000241 0.10 -0.57
86. D(C 7,N 8,C 5,N 2) -178.14 0.000696 -0.86 -179.00
87. D(H 16,C 13,N 0,C 1) -119.88 0.000305 0.10 -119.78
88. D(H 15,C 13,N 0,C 3) -60.38 0.000202 -0.37 -60.75
89. D(H 15,C 13,N 0,C 1) 120.34 -0.000883 0.57 120.91
90. D(H 14,C 13,N 0,C 3) 179.51 0.000784 -0.64 178.87
91. D(H 14,C 13,N 0,C 1) 0.22 -0.000301 0.30 0.52
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.739 %)
Internal coordinates : 0.000 s ( 1.706 %)
B/P matrices and projection : 0.001 s (26.691 %)
Hessian update/contruction : 0.000 s (10.233 %)
Making the step : 0.001 s (38.459 %)
Converting the step to Cartesian: 0.000 s ( 2.928 %)
Storing new data : 0.000 s ( 1.222 %)
Checking convergence : 0.000 s ( 1.393 %)
Final printing : 0.001 s (16.629 %)
Total time : 0.004 s
Time for energy+gradient : 25.669 s
Time for complete geometry iter : 25.698 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.530707 0.656198 -0.247604
C 1.701299 -0.748514 -0.280404
N 0.521642 -1.498978 -0.335603
C 0.317218 1.358171 0.018174
C -0.804755 0.454625 0.091875
C -0.686903 -0.916788 -0.066148
N -2.168080 0.707188 0.274356
C -2.741058 -0.562176 0.288800
N -1.893922 -1.549643 0.049045
H -3.820794 -0.719141 0.415399
O 2.800435 -1.285006 -0.299811
O 0.297945 2.579775 0.150486
H -2.407145 1.313939 1.072185
C 2.712952 1.477768 -0.470939
H 3.571396 0.804731 -0.642630
H 2.548464 2.129750 -1.353343
H 2.908593 2.122147 0.409973
H 0.589017 -2.487883 -0.574763
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.892618 1.240035 -0.467904
1 C 6.0000 0 12.011 3.214989 -1.414487 -0.529887
2 N 7.0000 0 14.007 0.985761 -2.832658 -0.634198
3 C 6.0000 0 12.011 0.599455 2.566571 0.034343
4 C 6.0000 0 12.011 -1.520767 0.859117 0.173618
5 C 6.0000 0 12.011 -1.298059 -1.732477 -0.125001
6 N 7.0000 0 14.007 -4.097078 1.336391 0.518459
7 C 6.0000 0 12.011 -5.179849 -1.062358 0.545754
8 N 7.0000 0 14.007 -3.578994 -2.928401 0.092681
9 H 1.0000 0 1.008 -7.220253 -1.358979 0.784990
10 O 8.0000 0 15.999 5.292056 -2.428309 -0.566561
11 O 8.0000 0 15.999 0.563034 4.875069 0.284377
12 H 1.0000 0 1.008 -4.548845 2.482986 2.026136
13 C 6.0000 0 12.011 5.126737 2.792577 -0.889946
14 H 1.0000 0 1.008 6.748960 1.520720 -1.214395
15 H 1.0000 0 1.008 4.815899 4.024645 -2.557447
16 H 1.0000 0 1.008 5.496444 4.010276 0.774737
17 H 1.0000 0 1.008 1.113080 -4.701418 -1.086145
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.415413367830 0.00000000 0.00000000
N 2 1 0 1.399225870157 115.56851326 0.00000000
C 1 2 3 1.426870483376 126.51719213 14.26723546
C 4 1 2 1.442446179588 111.27577335 352.59335452
C 3 2 1 1.368259305920 120.57637671 345.78043246
N 5 4 1 1.398478538526 130.67861469 183.01104959
C 7 5 4 1.392765534733 103.75737560 181.35924778
N 8 7 5 1.322956797375 114.51712838 355.80737659
H 8 7 5 1.098405017877 122.40088290 180.10832812
O 2 1 3 1.223233615293 122.95181188 177.90604078
O 4 1 2 1.228900310029 121.49597129 172.91739946
H 7 5 4 1.030451126283 115.69226609 309.14347645
C 1 2 3 1.456900066656 117.27731624 192.50165495
H 14 1 2 1.104256502392 108.11776818 0.48526564
H 14 1 2 1.109402359595 109.45211746 120.87445375
H 14 1 2 1.108830651349 110.43241668 240.20214371
H 3 2 1 1.019642470549 118.27598956 166.19099557
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.674743631490 0.00000000 0.00000000
N 2 1 0 2.644153694094 115.56851326 0.00000000
C 1 2 3 2.696394442157 126.51719213 14.26723546
C 4 1 2 2.725828242342 111.27577335 352.59335452
C 3 2 1 2.585635368377 120.57637671 345.78043246
N 5 4 1 2.642741441981 130.67861469 183.01104959
C 7 5 4 2.631945429410 103.75737560 181.35924778
N 8 7 5 2.500026034049 114.51712838 355.80737659
H 8 7 5 2.075684667912 122.40088290 180.10832812
O 2 1 3 2.311576530711 122.95181188 177.90604078
O 4 1 2 2.322285031845 121.49597129 172.91739946
H 7 5 4 1.947270423065 115.69226609 309.14347645
C 1 2 3 2.753142130471 117.27731624 192.50165495
H 14 1 2 2.086742371123 108.11776818 0.48526564
H 14 1 2 2.096466631960 109.45211746 120.87445375
H 14 1 2 2.095386259947 110.43241668 240.20214371
H 3 2 1 1.926845023853 118.27598956 166.19099557
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3647
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9610
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1297 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.036979026163 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.023e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91547
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6437070639136664 0.00e+00 3.12e-04 7.47e-03 2.29e-02 0.700 1.3
2 -600.6448825682922461 -1.18e-03 2.77e-04 6.76e-03 1.77e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6457666660631958 -8.84e-04 2.09e-04 4.89e-03 1.29e-02 0.700 1.1
4 -600.6463851664183267 -6.19e-04 5.04e-04 1.19e-02 9.16e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6478354980132508 -1.45e-03 2.40e-05 4.82e-04 3.26e-04 1.1
*** Restarting incremental Fock matrix formation ***
6 -600.6478364872920110 -9.89e-07 2.82e-05 7.31e-04 1.22e-04 1.3
7 -600.6478347653300034 1.72e-06 1.91e-05 6.50e-04 2.76e-04 1.0
8 -600.6478370956068602 -2.33e-06 1.26e-05 3.16e-04 5.01e-05 1.0
9 -600.6478367779585597 3.18e-07 8.47e-06 2.07e-04 7.81e-05 1.0
10 -600.6478372168970736 -4.39e-07 4.40e-06 1.14e-04 1.85e-05 1.0
11 -600.6478371601673416 5.67e-08 3.04e-06 7.77e-05 3.28e-05 0.9
12 -600.6478372287327829 -6.86e-08 1.57e-06 4.49e-05 6.07e-06 0.9
13 -600.6478372246325534 4.10e-09 1.15e-06 3.07e-05 1.62e-05 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.64783723617722 Eh -16344.45859 eV
Components:
Nuclear Repulsion : 699.03697902616261 Eh 19021.76325 eV
Electronic Energy : -1299.68481626233961 Eh -35366.22183 eV
One Electron Energy: -2204.35739022676262 Eh -59983.61410 eV
Two Electron Energy: 904.67257396442290 Eh 24617.39226 eV
Virial components:
Potential Energy : -1195.84885459981660 Eh -32540.70167 eV
Kinetic Energy : 595.20101736363949 Eh 16196.24308 eV
Virial Ratio : 2.00915122742341
DFT components:
N(Alpha) : 43.000017393276 electrons
N(Beta) : 43.000017393276 electrons
N(Total) : 86.000034786553 electrons
E(X) : -75.943708225221 Eh
E(C) : -2.946640159306 Eh
E(XC) : -78.890348384528 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1002e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0688e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1473e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2590e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6219e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3085e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021646121
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.669483357149
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec)
XC gradient ... done ( 6.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297679 0.000141129 -0.000035297
2 C : 0.000325117 -0.000235242 -0.000040078
3 N : 0.000136482 -0.000374383 -0.000055904
4 C : 0.000041861 0.000384806 0.000028877
5 C : -0.000407093 -0.000018774 0.000055874
6 C : -0.000560780 -0.000103744 0.000066775
7 N : -0.000386960 0.000043357 0.000011572
8 C : 0.000011997 -0.000051461 0.000001345
9 N : -0.000322861 -0.000274050 0.000008946
10 H : -0.000076939 -0.000018539 0.000008106
11 O : 0.000348537 -0.000276029 -0.000019834
12 O : 0.000013938 0.000488710 0.000048690
13 H : -0.000101170 0.000073025 0.000087297
14 C : 0.000390908 0.000267417 -0.000068350
15 H : 0.000089351 0.000021956 -0.000015086
16 H : 0.000076483 0.000075262 -0.000045167
17 H : 0.000080754 0.000072164 0.000012731
18 H : 0.000042697 -0.000215605 -0.000050499
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 ... 0.0014835216
RMS gradient ... 0.0002018817
MAX gradient ... 0.0005607800
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.003788481 0.003549701 -0.000809120
2 C : -0.005616667 0.003215737 0.003443465
3 N : 0.001661099 -0.005912740 -0.002643244
4 C : -0.000198234 -0.003413559 0.000337042
5 C : -0.001460212 -0.001485971 -0.000846925
6 C : 0.000622681 0.000294242 0.006896920
7 N : -0.004747994 0.014162277 -0.018716437
8 C : 0.002109054 0.000231848 0.002809434
9 N : 0.001762534 0.000185529 0.004228033
10 H : 0.000263359 -0.002505603 -0.002918958
11 O : -0.000180414 0.000365645 0.003971769
12 O : -0.000216294 0.001032767 0.000855300
13 H : 0.006149812 -0.009643429 0.011096020
14 C : -0.002664257 -0.001077847 -0.002853424
15 H : 0.000998095 -0.000073704 -0.000418892
16 H : -0.000148331 -0.000441052 -0.001589202
17 H : 0.000233199 -0.000346923 0.001401919
18 H : -0.002355912 0.001863081 -0.004243698
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001142831 0.0000154830 0.0000785991
Norm of the Cartesian gradient ... 0.0336731029
RMS gradient ... 0.0045823289
MAX gradient ... 0.0187164366
-------
TIMINGS
-------
Total SCF gradient time .... 7.982 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.291 sec ( 3.6%)
RI-J Coulomb gradient .... 1.626 sec ( 20.4%)
XC gradient .... 6.036 sec ( 75.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.669483357 Eh
Current gradient norm .... 0.033673103 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.885903517
Lowest eigenvalues of augmented Hessian:
-0.008857177 0.015964061 0.016655388 0.016814608 0.017059588
Length of the computed step .... 0.523611815
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014890
iter: 5 x= 0.007189 g= 1078.993142 f(x)= 3.307346
iter: 10 x= -0.013566 g= 12.999383 f(x)= 0.012374
The output lambda is .... -0.013612 (14 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0471728177
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0734455420 RMS(Int)= 0.9297737053
Iter 5: RMS(Cart)= 0.0000024384 RMS(Int)= 0.0000021700
done
Storing new coordinates .... done
The predicted energy change is .... -0.005246963
Previously predicted energy change .... -0.007212919
Actually observed energy change .... -0.007709150
Ratio of predicted to observed change .... 1.068797446
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0077091499 0.0000050000 NO
RMS gradient 0.0021537178 0.0001000000 NO
MAX gradient 0.0075443455 0.0003000000 NO
RMS step 0.0471728177 0.0020000000 NO
MAX step 0.1686737149 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0047 Max(Angles) 3.92
Max(Dihed) 9.66 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4154 -0.000825 -0.0020 1.4134
2. B(N 2,C 1) 1.3992 -0.000366 -0.0047 1.3946
3. B(C 3,N 0) 1.4269 -0.001491 0.0007 1.4276
4. B(C 4,C 3) 1.4424 -0.001262 -0.0000 1.4424
5. B(C 5,C 4) 1.3855 -0.000220 -0.0021 1.3834
6. B(C 5,N 2) 1.3683 -0.002158 -0.0027 1.3656
7. B(N 6,C 4) 1.3985 -0.002147 0.0009 1.3994
8. B(C 7,N 6) 1.3928 0.001886 -0.0036 1.3892
9. B(N 8,C 7) 1.3230 -0.001703 -0.0026 1.3203
10. B(N 8,C 5) 1.3677 -0.003129 0.0036 1.3713
11. B(H 9,C 7) 1.0984 -0.000237 0.0012 1.0996
12. B(O 10,C 1) 1.2232 -0.000385 0.0005 1.2237
13. B(O 11,C 3) 1.2289 0.001122 0.0001 1.2290
14. B(H 12,N 6) 1.0305 0.001485 -0.0033 1.0271
15. B(C 13,N 0) 1.4569 -0.001847 0.0034 1.4603
16. B(H 14,C 13) 1.1043 0.000887 0.0021 1.1064
17. B(H 15,C 13) 1.1094 0.001027 0.0025 1.1119
18. B(H 16,C 13) 1.1088 0.000952 0.0026 1.1114
19. B(H 17,N 2) 1.0196 -0.000967 0.0010 1.0206
20. A(C 1,N 0,C 13) 117.28 0.000128 -0.39 116.89
21. A(C 3,N 0,C 13) 116.18 0.002186 -1.05 115.13
22. A(C 1,N 0,C 3) 126.52 -0.002295 1.43 127.94
23. A(N 2,C 1,O 10) 121.45 -0.001373 0.43 121.87
24. A(N 0,C 1,N 2) 115.57 0.003622 -1.16 114.41
25. A(N 0,C 1,O 10) 122.95 -0.002274 0.78 123.73
26. A(C 5,N 2,H 17) 121.15 0.000036 -0.27 120.88
27. A(C 1,N 2,H 17) 118.28 0.003537 -1.61 116.66
28. A(C 1,N 2,C 5) 120.58 -0.003572 1.88 122.46
29. A(N 0,C 3,C 4) 111.28 -0.000106 -0.29 110.98
30. A(C 4,C 3,O 11) 127.23 -0.000310 0.19 127.42
31. A(N 0,C 3,O 11) 121.50 0.000414 0.11 121.60
32. A(C 3,C 4,N 6) 130.68 -0.001111 0.35 131.03
33. A(C 3,C 4,C 5) 123.23 0.000696 -0.06 123.18
34. A(C 5,C 4,N 6) 106.06 0.000437 -0.32 105.74
35. A(N 2,C 5,C 4) 121.25 0.001111 -0.39 120.86
36. A(C 4,C 5,N 8) 111.92 0.000796 0.18 112.10
37. A(N 2,C 5,N 8) 126.81 -0.001912 0.26 127.07
38. A(C 7,N 6,H 12) 115.67 -0.003330 3.92 119.59
39. A(C 4,N 6,H 12) 115.69 -0.003315 3.82 119.51
40. A(C 4,N 6,C 7) 103.76 -0.001506 0.19 103.95
41. A(N 8,C 7,H 9) 122.93 -0.003038 0.81 123.75
42. A(N 6,C 7,H 9) 122.40 0.002440 -1.03 121.37
43. A(N 6,C 7,N 8) 114.52 0.000649 0.16 114.67
44. A(C 5,N 8,C 7) 103.59 -0.000405 -0.28 103.31
45. A(H 15,C 13,H 16) 108.45 0.001459 -0.70 107.76
46. A(H 14,C 13,H 16) 109.91 -0.000415 0.21 110.12
47. A(N 0,C 13,H 16) 110.43 -0.000711 0.29 110.73
48. A(H 14,C 13,H 15) 110.47 -0.000541 0.38 110.86
49. A(N 0,C 13,H 15) 109.45 -0.000561 0.15 109.60
50. A(N 0,C 13,H 14) 108.12 0.000741 -0.32 107.79
51. D(N 2,C 1,N 0,C 3) 14.27 0.002423 -5.00 9.27
52. D(N 2,C 1,N 0,C 13) -167.50 0.003215 -6.32 -173.82
53. D(O 10,C 1,N 0,C 13) 10.41 0.002436 -5.21 5.20
54. D(O 10,C 1,N 0,C 3) -167.83 0.001645 -3.88 -171.71
55. D(H 17,N 2,C 1,N 0) 166.19 -0.002690 5.86 172.05
56. D(C 5,N 2,C 1,N 0) -14.22 -0.002605 5.28 -8.94
57. D(C 5,N 2,C 1,O 10) 167.84 -0.001816 4.16 172.00
58. D(H 17,N 2,C 1,O 10) -11.75 -0.001901 4.75 -7.00
59. D(O 11,C 3,N 0,C 13) -5.33 -0.001335 3.15 -2.19
60. D(O 11,C 3,N 0,C 1) 172.92 -0.000582 1.83 174.75
61. D(C 4,C 3,N 0,C 1) -7.41 -0.000897 2.26 -5.15
62. D(C 4,C 3,N 0,C 13) 174.34 -0.001650 3.57 177.91
63. D(N 6,C 4,C 3,N 0) -176.99 -0.000333 1.31 -175.68
64. D(C 5,C 4,C 3,O 11) -179.75 0.000166 -0.02 -179.77
65. D(C 5,C 4,C 3,N 0) 0.59 0.000501 -0.47 0.12
66. D(N 6,C 4,C 3,O 11) 2.66 -0.000667 1.76 4.43
67. D(N 8,C 5,C 4,N 6) -1.96 -0.000189 -1.48 -3.44
68. D(N 2,C 5,C 4,N 6) 176.61 -0.000423 -0.22 176.39
69. D(N 2,C 5,C 4,C 3) -1.48 -0.001044 1.17 -0.30
70. D(N 8,C 5,N 2,H 17) 6.63 0.001587 -2.51 4.13
71. D(N 8,C 5,N 2,C 1) -172.95 0.001486 -1.91 -174.86
72. D(N 8,C 5,C 4,C 3) 179.95 -0.000810 -0.08 179.86
73. D(C 4,C 5,N 2,H 17) -171.71 0.001808 -3.97 -175.69
74. D(C 4,C 5,N 2,C 1) 8.71 0.001707 -3.38 5.33
75. D(H 12,N 6,C 4,C 5) 131.25 -0.007544 9.54 140.79
76. D(H 12,N 6,C 4,C 3) -50.86 -0.006807 7.99 -42.86
77. D(C 7,N 6,C 4,C 5) 3.46 0.000261 2.30 5.76
78. D(C 7,N 6,C 4,C 3) -178.64 0.000998 0.75 -177.89
79. D(H 9,C 7,N 6,C 4) -179.89 -0.000996 -0.89 -180.79
80. D(N 8,C 7,N 6,H 12) -131.99 0.007393 -9.66 -141.66
81. D(N 8,C 7,N 6,C 4) -4.19 -0.000401 -2.48 -6.67
82. D(H 9,C 7,N 6,H 12) 52.31 0.006798 -8.08 44.23
83. D(C 5,N 8,C 7,H 9) 178.66 0.001186 -0.07 178.60
84. D(C 5,N 8,C 7,N 6) 2.99 0.000321 1.56 4.55
85. D(C 7,N 8,C 5,C 4) -0.54 -0.000104 0.00 -0.54
86. D(C 7,N 8,C 5,N 2) -179.02 0.000091 -1.32 -180.33
87. D(H 16,C 13,N 0,C 1) -119.80 0.000318 0.23 -119.57
88. D(H 15,C 13,N 0,C 3) -60.71 -0.000058 -0.39 -61.10
89. D(H 15,C 13,N 0,C 1) 120.87 -0.000690 0.82 121.69
90. D(H 14,C 13,N 0,C 3) 178.90 0.000481 -0.75 178.16
91. D(H 14,C 13,N 0,C 1) 0.49 -0.000151 0.46 0.94
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.666 %)
Internal coordinates : 0.000 s ( 0.922 %)
B/P matrices and projection : 0.003 s (51.519 %)
Hessian update/contruction : 0.000 s ( 6.180 %)
Making the step : 0.001 s (24.940 %)
Converting the step to Cartesian: 0.000 s ( 2.117 %)
Storing new data : 0.000 s ( 0.785 %)
Checking convergence : 0.000 s ( 0.888 %)
Final printing : 0.001 s (11.949 %)
Total time : 0.006 s
Time for energy+gradient : 23.834 s
Time for complete geometry iter : 23.865 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.524177 0.642010 -0.275159
C 1.710002 -0.756929 -0.350190
N 0.526269 -1.493282 -0.328107
C 0.316508 1.351835 0.000298
C -0.803571 0.447451 0.095376
C -0.685050 -0.921884 -0.061968
N -2.170424 0.693663 0.269814
C -2.729649 -0.576981 0.330993
N -1.888685 -1.562880 0.078198
H -3.809896 -0.719566 0.478902
O 2.805153 -1.294180 -0.447238
O 0.303020 2.573806 0.130936
H -2.466444 1.403970 0.950157
C 2.711937 1.476260 -0.435249
H 3.574662 0.806042 -0.610117
H 2.568438 2.168956 -1.293084
H 2.884953 2.092729 0.473188
H 0.605609 -2.494856 -0.507703
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.880278 1.213223 -0.519976
1 C 6.0000 0 12.011 3.231435 -1.430388 -0.661763
2 N 7.0000 0 14.007 0.994504 -2.821894 -0.620032
3 C 6.0000 0 12.011 0.598114 2.554598 0.000563
4 C 6.0000 0 12.011 -1.518530 0.845560 0.180235
5 C 6.0000 0 12.011 -1.294557 -1.742108 -0.117103
6 N 7.0000 0 14.007 -4.101507 1.310832 0.509875
7 C 6.0000 0 12.011 -5.158289 -1.090336 0.625487
8 N 7.0000 0 14.007 -3.569097 -2.953415 0.147773
9 H 1.0000 0 1.008 -7.199659 -1.359782 0.904994
10 O 8.0000 0 15.999 5.300971 -2.445646 -0.845158
11 O 8.0000 0 15.999 0.572624 4.863789 0.247434
12 H 1.0000 0 1.008 -4.660904 2.653118 1.795536
13 C 6.0000 0 12.011 5.124818 2.789726 -0.822501
14 H 1.0000 0 1.008 6.755131 1.523199 -1.152954
15 H 1.0000 0 1.008 4.853644 4.098732 -2.443574
16 H 1.0000 0 1.008 5.451771 3.954685 0.894195
17 H 1.0000 0 1.008 1.144436 -4.714594 -0.959419
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413219859281 0.00000000 0.00000000
N 2 1 0 1.394247950359 114.22504057 0.00000000
C 1 2 3 1.427652755412 127.85358902 9.36732473
C 4 1 2 1.442750277767 110.96347697 354.96878108
C 3 2 1 1.365510754659 122.35956096 350.99557346
N 5 4 1 1.399762542596 130.99935845 184.26859322
C 7 5 4 1.389607726355 103.74620585 182.07022098
N 8 7 5 1.320273713373 114.71124112 353.38468771
H 8 7 5 1.099609293048 121.32131681 179.24039473
O 2 1 3 1.223688540498 123.81374665 178.92923732
O 4 1 2 1.229008959524 121.61059952 174.81029843
H 7 5 4 1.027146668303 119.05190856 317.27538449
C 1 2 3 1.460265187777 116.92052229 186.26636038
H 14 1 2 1.106374130670 107.78860567 0.90645945
H 14 1 2 1.111890307906 109.60417735 121.65391515
H 14 1 2 1.111407409355 110.72597194 240.41162284
H 3 2 1 1.020637048911 116.71070837 171.91875800
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.670598501060 0.00000000 0.00000000
N 2 1 0 2.634746788960 114.22504057 0.00000000
C 1 2 3 2.697872722067 127.85358902 9.36732473
C 4 1 2 2.726402904619 110.96347697 354.96878108
C 3 2 1 2.580441359230 122.35956096 350.99557346
N 5 4 1 2.645167858028 130.99935845 184.26859322
C 7 5 4 2.625978036391 103.74620585 182.07022098
N 8 7 5 2.494955740091 114.71124112 353.38468771
H 8 7 5 2.077960418176 121.32131681 179.24039473
O 2 1 3 2.312436214760 123.81374665 178.92923732
O 4 1 2 2.322490349636 121.61059952 174.81029843
H 7 5 4 1.941025902463 119.05190856 317.27538449
C 1 2 3 2.759501287798 116.92052229 186.26636038
H 14 1 2 2.090744108621 107.78860567 0.90645945
H 14 1 2 2.101168172905 109.60417735 121.65391515
H 14 1 2 2.100255626892 110.72597194 240.41162284
H 3 2 1 1.928724504575 116.71070837 171.91875800
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3650
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9605
la=0 lb=0: 1036 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 327 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.023005523018 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.049e-04
Time for diagonalization ... 0.004 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 ... 0.005 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 ... 91547
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6444145673915500 0.00e+00 4.14e-04 1.22e-02 4.18e-02 0.700 1.3
2 -600.6470448863158254 -2.63e-03 3.75e-04 1.11e-02 3.23e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6490535786006149 -2.01e-03 2.87e-04 8.24e-03 2.35e-02 0.700 1.1
4 -600.6504703011016773 -1.42e-03 7.00e-04 1.98e-02 1.67e-02 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6537785451555465 -3.31e-03 4.20e-05 9.56e-04 6.48e-04 1.3
*** Restarting incremental Fock matrix formation ***
6 -600.6537776673617373 8.78e-07 1.03e-04 3.06e-03 3.76e-04 1.3
7 -600.6537395484151602 3.81e-05 8.15e-05 2.48e-03 1.23e-03 1.0
8 -600.6537818299518676 -4.23e-05 1.09e-05 2.52e-04 4.56e-05 1.0
9 -600.6537814992971107 3.31e-07 7.84e-06 1.81e-04 1.28e-04 1.0
10 -600.6537818942208560 -3.95e-07 4.58e-06 1.32e-04 2.09e-05 0.9
11 -600.6537818387146217 5.55e-08 3.00e-06 8.63e-05 3.59e-05 0.9
12 -600.6537819147190476 -7.60e-08 7.20e-07 2.03e-05 3.01e-06 0.9
13 -600.6537819112199941 3.50e-09 4.61e-07 1.50e-05 6.25e-06 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.65378191740251 Eh -16344.62035 eV
Components:
Nuclear Repulsion : 699.02300552301767 Eh 19021.38301 eV
Electronic Energy : -1299.67678744042018 Eh -35366.00336 eV
One Electron Energy: -2204.32677822797086 Eh -59982.78110 eV
Two Electron Energy: 904.64999078755068 Eh 24616.77774 eV
Virial components:
Potential Energy : -1195.83993305418198 Eh -32540.45890 eV
Kinetic Energy : 595.18615113677947 Eh 16195.83855 eV
Virial Ratio : 2.00918642137452
DFT components:
N(Alpha) : 43.000002994841 electrons
N(Beta) : 43.000002994841 electrons
N(Total) : 86.000005989682 electrons
E(X) : -75.943983432976 Eh
E(C) : -2.946961786925 Eh
E(XC) : -78.890945219901 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4991e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4969e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.6101e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 6.4757e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.2480e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1219e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021633626
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.675415543052
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec)
XC gradient ... done ( 6.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000292951 0.000136638 -0.000039929
2 C : 0.000326787 -0.000235398 -0.000055421
3 N : 0.000135989 -0.000366270 -0.000058837
4 C : 0.000043311 0.000382168 0.000025919
5 C : -0.000416095 -0.000028279 0.000061985
6 C : -0.000605292 -0.000090790 0.000086085
7 N : -0.000376727 0.000023765 0.000010731
8 C : 0.000060182 -0.000050921 -0.000008406
9 N : -0.000321069 -0.000275386 0.000017246
10 H : -0.000074935 -0.000018635 0.000010010
11 O : 0.000344506 -0.000274346 -0.000044628
12 O : 0.000017342 0.000488652 0.000045409
13 H : -0.000106373 0.000086360 0.000080819
14 C : 0.000388919 0.000269465 -0.000054170
15 H : 0.000089120 0.000021573 -0.000013656
16 H : 0.000074990 0.000075458 -0.000039865
17 H : 0.000080972 0.000072198 0.000016856
18 H : 0.000045424 -0.000216251 -0.000040148
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 ... 0.0014977433
RMS gradient ... 0.0002038170
MAX gradient ... 0.0006052920
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.004028350 -0.003835675 -0.001877534
2 C : 0.000111580 -0.000342749 0.001122717
3 N : -0.001230731 0.004883399 0.000437995
4 C : 0.001111436 -0.000209413 0.000297564
5 C : 0.002686618 -0.007178784 0.002058687
6 C : 0.002304158 0.001385706 0.002363164
7 N : -0.008270779 0.016528020 -0.018539236
8 C : 0.009517920 -0.006435508 0.005592374
9 N : -0.004385267 0.000332758 0.002068248
10 H : -0.000601229 -0.000932535 -0.002288140
11 O : 0.000944081 -0.000624053 0.002566088
12 O : -0.000110170 0.001596896 0.000672517
13 H : 0.003524672 -0.006207343 0.009260055
14 C : -0.002935382 -0.001280212 -0.000667056
15 H : 0.001734675 -0.001404157 -0.000030944
16 H : -0.000705170 0.001319358 -0.002307098
17 H : 0.001053130 0.001268814 0.001983681
18 H : -0.000721193 0.001135478 -0.002713080
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000883349 0.0001737682 0.0000211467
Norm of the Cartesian gradient ... 0.0346970264
RMS gradient ... 0.0047216672
MAX gradient ... 0.0185392358
-------
TIMINGS
-------
Total SCF gradient time .... 8.365 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.289 sec ( 3.5%)
RI-J Coulomb gradient .... 1.643 sec ( 19.6%)
XC gradient .... 6.402 sec ( 76.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.675415543 Eh
Current gradient norm .... 0.034697026 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.675
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.893238447
Lowest eigenvalues of augmented Hessian:
-0.005813049 0.015958153 0.016417716 0.016779856 0.016817064
Length of the computed step .... 0.503318266
The final length of the internal step .... 0.503318266
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0527620907
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0743102734 RMS(Int)= 0.9231063621
Iter 5: RMS(Cart)= 0.0000036759 RMS(Int)= 0.0000034194
done
Storing new coordinates .... done
The predicted energy change is .... -0.003642832
Previously predicted energy change .... -0.005246963
Actually observed energy change .... -0.005932186
Ratio of predicted to observed change .... 1.130594103
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0059321859 0.0000050000 NO
RMS gradient 0.0019508498 0.0001000000 NO
MAX gradient 0.0057043790 0.0003000000 NO
RMS step 0.0527620907 0.0020000000 NO
MAX step 0.1990122077 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0088 Max(Angles) 5.03
Max(Dihed) 11.40 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4132 -0.002512 0.0011 1.4143
2. B(N 2,C 1) 1.3942 -0.003074 -0.0003 1.3940
3. B(C 3,N 0) 1.4277 -0.001324 0.0012 1.4288
4. B(C 4,C 3) 1.4428 -0.001051 0.0004 1.4432
5. B(C 5,C 4) 1.3834 -0.002606 0.0016 1.3850
6. B(C 5,N 2) 1.3655 -0.003785 0.0006 1.3661
7. B(N 6,C 4) 1.3998 0.001632 -0.0053 1.3945
8. B(C 7,N 6) 1.3896 0.004032 -0.0088 1.3808
9. B(N 8,C 7) 1.3203 -0.005071 0.0028 1.3231
10. B(N 8,C 5) 1.3709 -0.000338 0.0011 1.3719
11. B(H 9,C 7) 1.0996 0.000404 -0.0001 1.0995
12. B(O 10,C 1) 1.2237 0.000916 -0.0006 1.2231
13. B(O 11,C 3) 1.2290 0.001660 -0.0007 1.2283
14. B(H 12,N 6) 1.0271 0.000823 -0.0033 1.0239
15. B(C 13,N 0) 1.4603 -0.000637 0.0024 1.4627
16. B(H 14,C 13) 1.1064 0.002208 -0.0006 1.1058
17. B(H 15,C 13) 1.1119 0.002692 -0.0010 1.1109
18. B(H 16,C 13) 1.1114 0.002490 -0.0005 1.1109
19. B(H 17,N 2) 1.0206 -0.000693 0.0009 1.0215
20. A(C 1,N 0,C 13) 116.92 -0.000964 -0.17 116.75
21. A(C 3,N 0,C 13) 115.16 -0.001103 -0.55 114.61
22. A(C 1,N 0,C 3) 127.85 0.002070 0.67 128.53
23. A(N 2,C 1,O 10) 121.95 0.001032 0.05 122.00
24. A(N 0,C 1,N 2) 114.23 -0.002273 -0.31 113.91
25. A(N 0,C 1,O 10) 123.81 0.001241 0.28 124.10
26. A(C 5,N 2,H 17) 120.92 -0.001152 -0.01 120.91
27. A(C 1,N 2,H 17) 116.71 -0.000593 -1.05 115.66
28. A(C 1,N 2,C 5) 122.36 0.001743 1.06 123.42
29. A(N 0,C 3,C 4) 110.96 -0.001671 -0.03 110.93
30. A(C 4,C 3,O 11) 127.43 0.000637 0.05 127.48
31. A(N 0,C 3,O 11) 121.61 0.001035 -0.02 121.59
32. A(C 3,C 4,N 6) 131.00 -0.001153 0.54 131.54
33. A(C 3,C 4,C 5) 123.12 -0.000169 0.11 123.23
34. A(C 5,C 4,N 6) 105.78 0.001316 -0.71 105.07
35. A(N 2,C 5,C 4) 120.82 0.000105 -0.37 120.45
36. A(C 4,C 5,N 8) 112.08 0.001235 0.08 112.16
37. A(N 2,C 5,N 8) 127.09 -0.001338 0.28 127.37
38. A(C 7,N 6,H 12) 119.16 -0.001324 5.03 124.19
39. A(C 4,N 6,H 12) 119.05 -0.000316 4.35 123.40
40. A(C 4,N 6,C 7) 103.75 -0.004822 1.04 104.78
41. A(N 8,C 7,H 9) 123.69 -0.002773 1.05 124.74
42. A(N 6,C 7,H 9) 121.32 -0.000945 -0.55 120.77
43. A(N 6,C 7,N 8) 114.71 0.003602 -0.62 114.10
44. A(C 5,N 8,C 7) 103.28 -0.001610 -0.02 103.25
45. A(H 15,C 13,H 16) 107.77 0.000297 -0.54 107.22
46. A(H 14,C 13,H 16) 110.11 -0.000529 0.31 110.42
47. A(N 0,C 13,H 16) 110.73 0.000975 -0.08 110.65
48. A(H 14,C 13,H 15) 110.86 0.000288 0.22 111.09
49. A(N 0,C 13,H 15) 109.60 -0.000758 0.29 109.89
50. A(N 0,C 13,H 14) 107.79 -0.000266 -0.19 107.60
51. D(N 2,C 1,N 0,C 3) 9.37 0.001320 -5.93 3.44
52. D(N 2,C 1,N 0,C 13) -173.73 0.001352 -6.20 -179.93
53. D(O 10,C 1,N 0,C 13) 5.20 0.001331 -5.30 -0.11
54. D(O 10,C 1,N 0,C 3) -171.70 0.001298 -5.03 -176.73
55. D(H 17,N 2,C 1,N 0) 171.92 -0.001197 6.51 178.43
56. D(C 5,N 2,C 1,N 0) -9.00 -0.001344 5.83 -3.18
57. D(C 5,N 2,C 1,O 10) 172.04 -0.001326 4.95 176.99
58. D(H 17,N 2,C 1,O 10) -7.03 -0.001180 5.63 -1.40
59. D(O 11,C 3,N 0,C 13) -2.13 -0.000569 2.77 0.63
60. D(O 11,C 3,N 0,C 1) 174.81 -0.000535 2.52 177.34
61. D(C 4,C 3,N 0,C 1) -5.03 -0.000930 3.14 -1.89
62. D(C 4,C 3,N 0,C 13) 178.02 -0.000964 3.38 181.41
63. D(N 6,C 4,C 3,N 0) -175.73 0.000392 0.21 -175.52
64. D(C 5,C 4,C 3,O 11) -179.68 -0.000122 0.35 -179.33
65. D(C 5,C 4,C 3,N 0) 0.15 0.000302 -0.31 -0.16
66. D(N 6,C 4,C 3,O 11) 4.44 -0.000032 0.87 5.31
67. D(N 8,C 5,C 4,N 6) -3.44 -0.001022 -0.44 -3.87
68. D(N 2,C 5,C 4,N 6) 176.41 -0.000629 0.20 176.61
69. D(N 2,C 5,C 4,C 3) -0.36 -0.000481 0.60 0.24
70. D(N 8,C 5,N 2,H 17) 4.05 0.001518 -3.55 0.49
71. D(N 8,C 5,N 2,C 1) -174.99 0.001664 -2.84 -177.83
72. D(N 8,C 5,C 4,C 3) 179.79 -0.000874 -0.04 179.75
73. D(C 4,C 5,N 2,H 17) -175.77 0.001057 -4.27 -180.04
74. D(C 4,C 5,N 2,C 1) 5.19 0.001203 -3.55 1.63
75. D(H 12,N 6,C 4,C 5) 140.86 -0.005596 10.33 151.19
76. D(H 12,N 6,C 4,C 3) -42.72 -0.005704 9.88 -32.85
77. D(C 7,N 6,C 4,C 5) 5.65 0.001612 -0.31 5.35
78. D(C 7,N 6,C 4,C 3) -177.93 0.001504 -0.76 -178.69
79. D(H 9,C 7,N 6,C 4) 179.24 -0.001026 -1.18 178.06
80. D(N 8,C 7,N 6,H 12) -141.76 0.004276 -9.51 -151.27
81. D(N 8,C 7,N 6,C 4) -6.62 -0.002387 0.71 -5.90
82. D(H 9,C 7,N 6,H 12) 44.09 0.005637 -11.40 32.69
83. D(C 5,N 8,C 7,H 9) 178.49 0.000705 0.72 179.21
84. D(C 5,N 8,C 7,N 6) 4.50 0.001969 -0.95 3.55
85. D(C 7,N 8,C 5,C 4) -0.49 -0.000495 0.89 0.40
86. D(C 7,N 8,C 5,N 2) 179.67 -0.000921 0.21 179.89
87. D(H 16,C 13,N 0,C 1) -119.59 0.000184 -0.04 -119.62
88. D(H 15,C 13,N 0,C 3) -61.05 -0.000177 0.41 -60.64
89. D(H 15,C 13,N 0,C 1) 121.65 -0.000306 0.51 122.16
90. D(H 14,C 13,N 0,C 3) 178.20 0.000079 0.08 178.28
91. D(H 14,C 13,N 0,C 1) 0.91 -0.000050 0.18 1.08
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.514 %)
Internal coordinates : 0.000 s ( 1.755 %)
B/P matrices and projection : 0.001 s (30.179 %)
Hessian update/contruction : 0.000 s (12.801 %)
Making the step : 0.001 s (24.708 %)
Converting the step to Cartesian: 0.000 s ( 3.889 %)
Storing new data : 0.000 s ( 1.686 %)
Checking convergence : 0.000 s ( 3.235 %)
Final printing : 0.001 s (20.234 %)
Total time : 0.003 s
Time for energy+gradient : 24.388 s
Time for complete geometry iter : 24.416 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.521904 0.636481 -0.297380
C 1.710336 -0.759212 -0.421147
N 0.531909 -1.495156 -0.314422
C 0.315080 1.347843 -0.016523
C -0.802093 0.441115 0.102264
C -0.683099 -0.930765 -0.046783
N -2.165788 0.675505 0.285284
C -2.727132 -0.585588 0.352990
N -1.881946 -1.574602 0.114601
H -3.805796 -0.711878 0.524748
O 2.794973 -1.292486 -0.608529
O 0.303005 2.569470 0.110910
H -2.516940 1.472737 0.823296
C 2.715482 1.475511 -0.401906
H 3.577855 0.808658 -0.587530
H 2.591452 2.207839 -1.228020
H 2.868754 2.056698 0.532341
H 0.629053 -2.506005 -0.425148
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.875983 1.202775 -0.561967
1 C 6.0000 0 12.011 3.232066 -1.434704 -0.795852
2 N 7.0000 0 14.007 1.005162 -2.825436 -0.594171
3 C 6.0000 0 12.011 0.595416 2.547053 -0.031224
4 C 6.0000 0 12.011 -1.515736 0.833587 0.193252
5 C 6.0000 0 12.011 -1.290870 -1.758892 -0.088406
6 N 7.0000 0 14.007 -4.092746 1.276520 0.539109
7 C 6.0000 0 12.011 -5.153534 -1.106601 0.667055
8 N 7.0000 0 14.007 -3.556362 -2.975567 0.216565
9 H 1.0000 0 1.008 -7.191913 -1.345254 0.991629
10 O 8.0000 0 15.999 5.281733 -2.442445 -1.149953
11 O 8.0000 0 15.999 0.572597 4.855594 0.209590
12 H 1.0000 0 1.008 -4.756327 2.783070 1.555804
13 C 6.0000 0 12.011 5.131517 2.788311 -0.759492
14 H 1.0000 0 1.008 6.761166 1.528143 -1.110270
15 H 1.0000 0 1.008 4.897135 4.172210 -2.320621
16 H 1.0000 0 1.008 5.421159 3.886596 1.005978
17 H 1.0000 0 1.008 1.188737 -4.735662 -0.803413
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413784160218 0.00000000 0.00000000
N 2 1 0 1.393446765561 113.70127401 0.00000000
C 1 2 3 1.428754575323 128.41153888 3.45623262
C 4 1 2 1.443724507997 110.92169740 358.17546595
C 3 2 1 1.366166630876 123.29416959 356.80827186
N 5 4 1 1.395743163145 131.40407046 184.45660490
C 7 5 4 1.382045341069 104.47940704 181.30971990
N 8 7 5 1.322617797559 114.45289993 354.32007666
H 8 7 5 1.099529560888 120.72513584 178.27264000
O 2 1 3 1.223082420797 124.19672159 179.78757795
O 4 1 2 1.228315228519 121.59258934 177.36699093
H 7 5 4 1.023886231820 122.32661464 327.41683644
C 1 2 3 1.462710999808 116.82447370 180.13147031
H 14 1 2 1.105819048328 107.60450848 1.11453346
H 14 1 2 1.110923802087 109.88696723 122.18970044
H 14 1 2 1.110894687324 110.64552442 240.39058804
H 3 2 1 1.021524348931 115.71543389 178.37613272
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671664875288 0.00000000 0.00000000
N 2 1 0 2.633232769109 113.70127401 0.00000000
C 1 2 3 2.699954859947 128.41153888 3.45623262
C 4 1 2 2.728243932944 110.92169740 358.17546595
C 3 2 1 2.581680785657 123.29416959 356.80827186
N 5 4 1 2.637572331637 131.40407046 184.45660490
C 7 5 4 2.611687199282 104.47940704 181.30971990
N 8 7 5 2.499385417236 114.45289993 354.32007666
H 8 7 5 2.077809746229 120.72513584 178.27264000
O 2 1 3 2.311290814520 124.19672159 179.78757795
O 4 1 2 2.321179388025 121.59258934 177.36699093
H 7 5 4 1.934864570432 122.32661464 327.41683644
C 1 2 3 2.764123202712 116.82447370 180.13147031
H 14 1 2 2.089695155014 107.60450848 1.11453346
H 14 1 2 2.099341741599 109.88696723 122.18970044
H 14 1 2 2.099286722670 110.64552442 240.39058804
H 3 2 1 1.930401258612 115.71543389 178.37613272
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3649
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9599
la=0 lb=0: 1035 shell pairs
la=1 lb=0: 1300 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 327 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.836117946974 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.079e-04
Time for diagonalization ... 0.004 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 ... 0.005 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 ... 91556
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6475683597014950 0.00e+00 4.12e-04 1.44e-02 4.82e-02 0.700 1.3
2 -600.6505280287586857 -2.96e-03 3.72e-04 1.31e-02 3.73e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6527866327586480 -2.26e-03 2.84e-04 9.75e-03 2.71e-02 0.700 1.1
4 -600.6543798131843914 -1.59e-03 6.92e-04 2.33e-02 1.92e-02 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6580956143328649 -3.72e-03 3.76e-05 8.64e-04 5.74e-04 1.1
*** Restarting incremental Fock matrix formation ***
6 -600.6580957620759591 -1.48e-07 8.52e-05 2.71e-03 2.69e-04 1.4
7 -600.6580708829870900 2.49e-05 6.63e-05 2.17e-03 1.04e-03 1.3
8 -600.6580987346518441 -2.79e-05 8.28e-06 2.09e-04 4.15e-05 1.3
9 -600.6580985813121742 1.53e-07 5.45e-06 1.57e-04 9.49e-05 1.0
10 -600.6580987754997523 -1.94e-07 2.72e-06 7.19e-05 1.30e-05 1.0
11 -600.6580987540534124 2.14e-08 1.79e-06 5.96e-05 2.44e-05 1.0
12 -600.6580987794023940 -2.53e-08 9.34e-07 2.42e-05 4.79e-06 1.0
13 -600.6580987760918333 3.31e-09 5.74e-07 1.85e-05 9.88e-06 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.65809877615618 Eh -16344.73782 eV
Components:
Nuclear Repulsion : 698.83611794697447 Eh 19016.29754 eV
Electronic Energy : -1299.49421672313065 Eh -35361.03536 eV
One Electron Energy: -2203.97470502271244 Eh -59973.20070 eV
Two Electron Energy: 904.48048829958168 Eh 24612.16534 eV
Virial components:
Potential Energy : -1195.82370059614368 Eh -32540.01720 eV
Kinetic Energy : 595.16560181998739 Eh 16195.27938 eV
Virial Ratio : 2.00922851881791
DFT components:
N(Alpha) : 43.000005825085 electrons
N(Beta) : 43.000005825085 electrons
N(Total) : 86.000011650171 electrons
E(X) : -75.944965523813 Eh
E(C) : -2.947175535789 Eh
E(XC) : -78.892141059602 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.3106e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8470e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.7389e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 5.7446e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.8843e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1841e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021615890
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.679714665694
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000291495 0.000135948 -0.000043723
2 C : 0.000327233 -0.000235124 -0.000071966
3 N : 0.000135919 -0.000363643 -0.000061381
4 C : 0.000043715 0.000381643 0.000023247
5 C : -0.000406504 -0.000024807 0.000065202
6 C : -0.000609872 -0.000085972 0.000094977
7 N : -0.000365228 0.000003054 0.000018549
8 C : 0.000050243 -0.000055748 -0.000007413
9 N : -0.000319137 -0.000275402 0.000027480
10 H : -0.000075414 -0.000018651 0.000011140
11 O : 0.000339554 -0.000272213 -0.000072133
12 O : 0.000018486 0.000488504 0.000041423
13 H : -0.000112575 0.000099579 0.000070404
14 C : 0.000388288 0.000270320 -0.000040938
15 H : 0.000089343 0.000021362 -0.000012704
16 H : 0.000073617 0.000075771 -0.000035129
17 H : 0.000082153 0.000072051 0.000021326
18 H : 0.000048685 -0.000216672 -0.000028361
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 ... 0.0014932726
RMS gradient ... 0.0002032087
MAX gradient ... 0.0006098722
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.006603352 -0.006526629 -0.002162018
2 C : 0.004598529 -0.002529428 -0.000546049
3 N : -0.002840608 0.008994027 0.001384360
4 C : 0.001179174 0.002782079 -0.000463671
5 C : 0.003472545 -0.008129118 0.003793567
6 C : 0.002206443 0.001436202 -0.000992942
7 N : -0.008418148 0.014276343 -0.013785683
8 C : 0.010124513 -0.008337084 0.002877778
9 N : -0.005557638 -0.000260117 0.002505964
10 H : -0.000829094 0.000679195 -0.001219752
11 O : 0.000152068 -0.000753305 0.000685517
12 O : 0.000191960 0.000517900 0.000443297
13 H : 0.001706862 -0.003580029 0.006974678
14 C : -0.001599237 -0.000651485 0.000847527
15 H : 0.001250495 -0.001544043 0.000276949
16 H : -0.000773046 0.001705109 -0.001326190
17 H : 0.001065858 0.001571864 0.001287783
18 H : 0.000672675 0.000348518 -0.000581116
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000379056 0.0002071368 -0.0000565212
Norm of the Cartesian gradient ... 0.0330058236
RMS gradient ... 0.0044915237
MAX gradient ... 0.0142763427
-------
TIMINGS
-------
Total SCF gradient time .... 9.450 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.275 sec ( 2.9%)
RI-J Coulomb gradient .... 1.722 sec ( 18.2%)
XC gradient .... 7.422 sec ( 78.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.679714666 Eh
Current gradient norm .... 0.033005824 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.915637039
Lowest eigenvalues of augmented Hessian:
-0.003550399 0.012885909 0.015969524 0.016812162 0.017172522
Length of the computed step .... 0.439045134
The final length of the internal step .... 0.439045134
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0460244356
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0505133958 RMS(Int)= 1.8499974094
Iter 5: RMS(Cart)= 0.0000020327 RMS(Int)= 0.0000019218
done
Storing new coordinates .... done
The predicted energy change is .... -0.002117388
Previously predicted energy change .... -0.003642832
Actually observed energy change .... -0.004299123
Ratio of predicted to observed change .... 1.180159440
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0042991226 0.0000050000 NO
RMS gradient 0.0018937107 0.0001000000 NO
MAX gradient 0.0050602950 0.0003000000 NO
RMS step 0.0460244356 0.0020000000 NO
MAX step 0.1943018554 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0102 Max(Angles) 3.90
Max(Dihed) 11.13 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4138 -0.002213 0.0025 1.4163
2. B(N 2,C 1) 1.3934 -0.003023 0.0026 1.3961
3. B(C 3,N 0) 1.4288 -0.000338 0.0004 1.4291
4. B(C 4,C 3) 1.4437 -0.000091 0.0003 1.4440
5. B(C 5,C 4) 1.3851 -0.002752 0.0041 1.3892
6. B(C 5,N 2) 1.3662 -0.003199 0.0035 1.3696
7. B(N 6,C 4) 1.3957 0.002991 -0.0078 1.3879
8. B(C 7,N 6) 1.3820 0.003939 -0.0102 1.3719
9. B(N 8,C 7) 1.3226 -0.004934 0.0063 1.3289
10. B(N 8,C 5) 1.3703 0.001272 -0.0022 1.3681
11. B(H 9,C 7) 1.0995 0.000545 -0.0010 1.0985
12. B(O 10,C 1) 1.2231 0.000358 -0.0005 1.2226
13. B(O 11,C 3) 1.2283 0.000559 -0.0005 1.2278
14. B(H 12,N 6) 1.0239 0.000290 -0.0026 1.0213
15. B(C 13,N 0) 1.4627 0.000498 0.0004 1.4631
16. B(H 14,C 13) 1.1058 0.001859 -0.0025 1.1033
17. B(H 15,C 13) 1.1109 0.002195 -0.0031 1.1078
18. B(H 16,C 13) 1.1109 0.002054 -0.0026 1.1083
19. B(H 17,N 2) 1.0215 -0.000218 0.0005 1.0221
20. A(C 1,N 0,C 13) 116.82 -0.001003 0.11 116.93
21. A(C 3,N 0,C 13) 114.69 -0.002698 0.21 114.90
22. A(C 1,N 0,C 3) 128.41 0.003681 -0.32 128.10
23. A(N 2,C 1,O 10) 122.10 0.001762 -0.19 121.92
24. A(N 0,C 1,N 2) 113.70 -0.004923 0.43 114.13
25. A(N 0,C 1,O 10) 124.20 0.003161 -0.28 123.92
26. A(C 5,N 2,H 17) 120.97 -0.001374 0.27 121.24
27. A(C 1,N 2,H 17) 115.72 -0.002905 -0.10 115.62
28. A(C 1,N 2,C 5) 123.29 0.004273 -0.18 123.12
29. A(N 0,C 3,C 4) 110.92 -0.001798 0.15 111.08
30. A(C 4,C 3,O 11) 127.48 0.001042 -0.11 127.37
31. A(N 0,C 3,O 11) 121.59 0.000756 -0.07 121.52
32. A(C 3,C 4,N 6) 131.40 -0.000623 0.44 131.84
33. A(C 3,C 4,C 5) 123.14 -0.000788 0.21 123.36
34. A(C 5,C 4,N 6) 105.33 0.001391 -0.66 104.67
35. A(N 2,C 5,C 4) 120.44 -0.000458 -0.26 120.18
36. A(C 4,C 5,N 8) 112.18 0.001163 -0.04 112.14
37. A(N 2,C 5,N 8) 127.38 -0.000711 0.24 127.62
38. A(C 7,N 6,H 12) 123.06 0.000122 3.90 126.96
39. A(C 4,N 6,H 12) 122.33 0.001620 2.95 125.27
40. A(C 4,N 6,C 7) 104.48 -0.005060 1.43 105.91
41. A(N 8,C 7,H 9) 124.69 -0.001357 0.89 125.58
42. A(N 6,C 7,H 9) 120.73 -0.002883 0.20 120.92
43. A(N 6,C 7,N 8) 114.45 0.004190 -0.90 113.55
44. A(C 5,N 8,C 7) 103.24 -0.001883 0.31 103.55
45. A(H 15,C 13,H 16) 107.21 -0.000620 -0.16 107.05
46. A(H 14,C 13,H 16) 110.43 -0.000380 0.30 110.73
47. A(N 0,C 13,H 16) 110.65 0.001649 -0.40 110.25
48. A(H 14,C 13,H 15) 111.09 0.000781 -0.07 111.02
49. A(N 0,C 13,H 15) 109.89 -0.000614 0.32 110.21
50. A(N 0,C 13,H 14) 107.60 -0.000780 0.01 107.61
51. D(N 2,C 1,N 0,C 3) 3.46 0.000284 -3.96 -0.50
52. D(N 2,C 1,N 0,C 13) -179.87 -0.000266 -2.33 -182.20
53. D(O 10,C 1,N 0,C 13) -0.08 0.000079 -2.30 -2.38
54. D(O 10,C 1,N 0,C 3) -176.76 0.000629 -3.93 -180.68
55. D(H 17,N 2,C 1,N 0) 178.38 0.000117 3.38 181.76
56. D(C 5,N 2,C 1,N 0) -3.19 -0.000183 3.60 0.41
57. D(C 5,N 2,C 1,O 10) 177.02 -0.000524 3.59 180.60
58. D(H 17,N 2,C 1,O 10) -1.42 -0.000224 3.37 1.96
59. D(O 11,C 3,N 0,C 13) 0.63 0.000150 1.21 1.84
60. D(O 11,C 3,N 0,C 1) 177.37 -0.000349 2.84 180.21
61. D(C 4,C 3,N 0,C 1) -1.82 -0.000403 2.44 0.61
62. D(C 4,C 3,N 0,C 13) -178.56 0.000095 0.81 -177.75
63. D(N 6,C 4,C 3,N 0) -175.54 0.000507 -0.22 -175.77
64. D(C 5,C 4,C 3,O 11) -179.32 0.000134 -0.56 -179.88
65. D(C 5,C 4,C 3,N 0) -0.19 0.000187 -0.12 -0.31
66. D(N 6,C 4,C 3,O 11) 5.32 0.000454 -0.66 4.67
67. D(N 8,C 5,C 4,N 6) -3.76 -0.001251 0.81 -2.95
68. D(N 2,C 5,C 4,N 6) 176.65 -0.000436 0.08 176.73
69. D(N 2,C 5,C 4,C 3) 0.27 -0.000128 -0.03 0.24
70. D(N 8,C 5,N 2,H 17) 0.43 0.000851 -2.77 -2.34
71. D(N 8,C 5,N 2,C 1) -177.92 0.001183 -2.96 -180.88
72. D(N 8,C 5,C 4,C 3) 179.85 -0.000944 0.70 180.56
73. D(C 4,C 5,N 2,H 17) 179.95 -0.000091 -1.89 178.06
74. D(C 4,C 5,N 2,C 1) 1.60 0.000241 -2.08 -0.48
75. D(H 12,N 6,C 4,C 5) 151.45 -0.003751 10.59 162.04
76. D(H 12,N 6,C 4,C 3) -32.58 -0.004091 10.69 -21.90
77. D(C 7,N 6,C 4,C 5) 5.34 0.001436 -0.41 4.94
78. D(C 7,N 6,C 4,C 3) -178.69 0.001095 -0.31 -179.00
79. D(H 9,C 7,N 6,C 4) 178.27 -0.000968 -0.60 177.67
80. D(N 8,C 7,N 6,H 12) -151.47 0.002843 -10.51 -161.98
81. D(N 8,C 7,N 6,C 4) -5.68 -0.001763 0.02 -5.66
82. D(H 9,C 7,N 6,H 12) 32.48 0.003638 -11.13 21.35
83. D(C 5,N 8,C 7,H 9) 179.22 0.000328 1.13 180.35
84. D(C 5,N 8,C 7,N 6) 3.35 0.001216 0.44 3.79
85. D(C 7,N 8,C 5,C 4) 0.40 0.000111 -0.83 -0.43
86. D(C 7,N 8,C 5,N 2) 179.95 -0.000771 -0.06 179.89
87. D(H 16,C 13,N 0,C 1) -119.61 -0.000004 -0.54 -120.15
88. D(H 15,C 13,N 0,C 3) -60.68 -0.000136 1.29 -59.38
89. D(H 15,C 13,N 0,C 1) 122.19 0.000130 -0.30 121.89
90. D(H 14,C 13,N 0,C 3) 178.25 -0.000245 1.18 179.43
91. D(H 14,C 13,N 0,C 1) 1.11 0.000021 -0.41 0.71
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.473 %)
Internal coordinates : 0.000 s ( 0.586 %)
B/P matrices and projection : 0.003 s (62.219 %)
Hessian update/contruction : 0.000 s ( 6.256 %)
Making the step : 0.001 s (15.158 %)
Converting the step to Cartesian: 0.000 s ( 2.174 %)
Storing new data : 0.000 s ( 0.869 %)
Checking convergence : 0.000 s ( 1.021 %)
Final printing : 0.001 s (11.246 %)
Total time : 0.005 s
Time for energy+gradient : 26.357 s
Time for complete geometry iter : 26.388 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.525690 0.637833 -0.290012
C 1.705774 -0.757152 -0.453745
N 0.536720 -1.504748 -0.302195
C 0.315537 1.343519 -0.007710
C -0.799548 0.434406 0.117837
C -0.681662 -0.941550 -0.029443
N -2.157390 0.658378 0.307881
C -2.729563 -0.588261 0.370777
N -1.880678 -1.579325 0.121674
H -3.806429 -0.703696 0.554651
O 2.780611 -1.281628 -0.707502
O 0.297311 2.565719 0.108043
H -2.545501 1.516785 0.702368
C 2.720732 1.476582 -0.385585
H 3.578211 0.813885 -0.592719
H 2.596764 2.228896 -1.189257
H 2.874607 2.034035 0.559853
H 0.645824 -2.517515 -0.385869
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.883136 1.205331 -0.548043
1 C 6.0000 0 12.011 3.223446 -1.430810 -0.857453
2 N 7.0000 0 14.007 1.014254 -2.843561 -0.571066
3 C 6.0000 0 12.011 0.596279 2.538883 -0.014570
4 C 6.0000 0 12.011 -1.510928 0.820908 0.222680
5 C 6.0000 0 12.011 -1.288155 -1.779271 -0.055638
6 N 7.0000 0 14.007 -4.076876 1.244153 0.581812
7 C 6.0000 0 12.011 -5.158127 -1.111651 0.700666
8 N 7.0000 0 14.007 -3.553967 -2.984491 0.229930
9 H 1.0000 0 1.008 -7.193109 -1.329793 1.048139
10 O 8.0000 0 15.999 5.254594 -2.421926 -1.336984
11 O 8.0000 0 15.999 0.561836 4.848505 0.204171
12 H 1.0000 0 1.008 -4.810299 2.866309 1.327282
13 C 6.0000 0 12.011 5.141439 2.790335 -0.728651
14 H 1.0000 0 1.008 6.761840 1.538020 -1.120076
15 H 1.0000 0 1.008 4.907172 4.212004 -2.247370
16 H 1.0000 0 1.008 5.432219 3.843769 1.057969
17 H 1.0000 0 1.008 1.220430 -4.757414 -0.729187
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.416059180072 0.00000000 0.00000000
N 2 1 0 1.395906310503 114.11275025 0.00000000
C 1 2 3 1.429039920179 128.09769864 359.39574629
C 4 1 2 1.444183327384 111.11065582 0.52386835
C 3 2 1 1.369686522725 123.11877553 0.48772080
N 5 4 1 1.389249457759 131.68782637 184.20992144
C 7 5 4 1.373114972998 105.49619318 180.86898322
N 8 7 5 1.328482541305 113.73105449 354.41977436
H 8 7 5 1.098533355737 120.76697636 177.78009290
O 2 1 3 1.222596578971 123.94543876 179.90233349
O 4 1 2 1.227803939571 121.51749067 180.15153983
H 7 5 4 1.021329186380 124.03866806 338.14976439
C 1 2 3 1.463133585091 116.95559844 177.74612988
H 14 1 2 1.103331981521 107.62093258 0.77444754
H 14 1 2 1.107805614421 110.19931261 121.96208049
H 14 1 2 1.108279946048 110.24396851 239.88243969
H 3 2 1 1.022058110715 115.62028799 181.89269027
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.675964039762 0.00000000 0.00000000
N 2 1 0 2.637880635463 114.11275025 0.00000000
C 1 2 3 2.700494083579 128.09769864 359.39574629
C 4 1 2 2.729110975931 111.11065582 0.52386835
C 3 2 1 2.588332417272 123.11877553 0.48772080
N 5 4 1 2.625301006863 131.68782637 184.20992144
C 7 5 4 2.594811249353 105.49619318 180.86898322
N 8 7 5 2.510468176762 113.73105449 354.41977436
H 8 7 5 2.075927191320 120.76697636 177.78009290
O 2 1 3 2.310372706525 123.94543876 179.90233349
O 4 1 2 2.320213191938 121.51749067 180.15153983
H 7 5 4 1.930032454838 124.03866806 338.14976439
C 1 2 3 2.764921773165 116.95559844 177.74612988
H 14 1 2 2.084995279872 107.62093258 0.77444754
H 14 1 2 2.093449220876 110.19931261 121.96208049
H 14 1 2 2.094345577748 110.24396851 239.88243969
H 3 2 1 1.931409922204 115.62028799 181.89269027
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3645
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9594
la=0 lb=0: 1036 shell pairs
la=1 lb=0: 1297 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 486 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.645136626410 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.049e-04
Time for diagonalization ... 0.005 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 ... 0.007 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 ... 91551
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 0.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6547592677245575 0.00e+00 3.15e-04 1.44e-02 3.29e-02 0.700 1.3
2 -600.6564297591617105 -1.67e-03 2.80e-04 1.30e-02 2.54e-02 0.700 1.2
***Turning on AO-DIIS***
3 -600.6577000953909646 -1.27e-03 2.11e-04 9.68e-03 1.85e-02 0.700 1.3
4 -600.6585953712308310 -8.95e-04 5.12e-04 2.31e-02 1.31e-02 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6606830926464227 -2.09e-03 2.26e-05 5.42e-04 2.24e-04 1.3
*** Restarting incremental Fock matrix formation ***
6 -600.6606841159148189 -1.02e-06 3.46e-05 9.68e-04 1.52e-04 1.7
7 -600.6606809775005331 3.14e-06 2.49e-05 8.23e-04 4.66e-04 1.1
8 -600.6606848992869345 -3.92e-06 9.76e-06 1.97e-04 4.75e-05 1.1
9 -600.6606846568743094 2.42e-07 6.30e-06 1.79e-04 9.88e-05 1.2
10 -600.6606849605241223 -3.04e-07 3.36e-06 6.97e-05 1.48e-05 1.2
11 -600.6606849339577821 2.66e-08 2.32e-06 5.68e-05 3.54e-05 1.1
12 -600.6606849653337576 -3.14e-08 9.61e-07 3.00e-05 4.51e-06 1.1
13 -600.6606849565537232 8.78e-09 6.36e-07 2.39e-05 9.10e-06 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66068496441494 Eh -16344.80819 eV
Components:
Nuclear Repulsion : 698.64513662641025 Eh 19011.10067 eV
Electronic Energy : -1299.30582159082542 Eh -35355.90887 eV
One Electron Energy: -2203.62112647650156 Eh -59963.57934 eV
Two Electron Energy: 904.31530488567626 Eh 24607.67048 eV
Virial components:
Potential Energy : -1195.81174398747817 Eh -32539.69184 eV
Kinetic Energy : 595.15105902306323 Eh 16194.88365 eV
Virial Ratio : 2.00925752522460
DFT components:
N(Alpha) : 43.000005411485 electrons
N(Beta) : 43.000005411485 electrons
N(Total) : 86.000010822969 electrons
E(X) : -75.946699016016 Eh
E(C) : -2.947255752757 Eh
E(XC) : -78.893954768774 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.7800e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3889e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.3618e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2352e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.1010e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7204e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021602582
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.682287546018
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec)
XC gradient ... done ( 7.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000293651 0.000138561 -0.000041917
2 C : 0.000326976 -0.000234425 -0.000081341
3 N : 0.000136513 -0.000366619 -0.000061596
4 C : 0.000043306 0.000382447 0.000025914
5 C : -0.000389380 -0.000015841 0.000066760
6 C : -0.000576769 -0.000091537 0.000093619
7 N : -0.000358357 -0.000011454 0.000030150
8 C : -0.000001049 -0.000060985 0.000001496
9 N : -0.000318711 -0.000271879 0.000029876
10 H : -0.000077389 -0.000018630 0.000012073
11 O : 0.000336525 -0.000270019 -0.000090258
12 O : 0.000017024 0.000488200 0.000040231
13 H : -0.000117321 0.000109356 0.000056955
14 C : 0.000388670 0.000270034 -0.000035846
15 H : 0.000089525 0.000021303 -0.000012909
16 H : 0.000072807 0.000076452 -0.000033257
17 H : 0.000083529 0.000071597 0.000023680
18 H : 0.000050448 -0.000216560 -0.000023630
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 ... 0.0014750753
RMS gradient ... 0.0002007323
MAX gradient ... 0.0005767690
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.004004286 -0.004301371 -0.001537623
2 C : 0.005439367 -0.002307538 -0.000516324
3 N : -0.002596222 0.005748898 0.000710481
4 C : 0.000420037 0.003391397 0.000431376
5 C : 0.001207903 -0.005175555 0.004596276
6 C : 0.001228901 0.000482110 -0.000350708
7 N : -0.006859129 0.008347395 -0.011503063
8 C : 0.006704316 -0.005463391 0.004878869
9 N : -0.003239378 0.000054052 -0.001407948
10 H : -0.000450063 0.001585094 -0.000308902
11 O : -0.000923975 -0.000250016 -0.000651898
12 O : 0.000393068 -0.000820179 -0.000335576
13 H : 0.000971604 -0.002215875 0.004195571
14 C : 0.000453174 0.000271203 0.000638634
15 H : 0.000018820 -0.000598255 0.000282375
16 H : -0.000227455 0.000764900 0.000375626
17 H : 0.000297691 0.000793468 -0.000113994
18 H : 0.001165626 -0.000306337 0.000616827
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000697933 0.0002102022 -0.0000958495
Norm of the Cartesian gradient ... 0.0238456575
RMS gradient ... 0.0032449830
MAX gradient ... 0.0115030632
-------
TIMINGS
-------
Total SCF gradient time .... 9.994 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.265 sec ( 2.6%)
RI-J Coulomb gradient .... 2.011 sec ( 20.1%)
XC gradient .... 7.687 sec ( 76.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.682287546 Eh
Current gradient norm .... 0.023845657 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.933323848
Lowest eigenvalues of augmented Hessian:
-0.002234391 0.009769274 0.015967790 0.016827617 0.017214772
Length of the computed step .... 0.384684960
The final length of the internal step .... 0.384684960
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0403259410
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0302308170 RMS(Int)= 1.1369917659
Iter 5: RMS(Cart)= 0.0000005093 RMS(Int)= 0.0000004941
done
Storing new coordinates .... done
The predicted energy change is .... -0.001282521
Previously predicted energy change .... -0.002117388
Actually observed energy change .... -0.002572880
Ratio of predicted to observed change .... 1.215120018
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0025728803 0.0000050000 NO
RMS gradient 0.0012649690 0.0001000000 NO
MAX gradient 0.0036728206 0.0003000000 NO
RMS step 0.0403259410 0.0020000000 NO
MAX step 0.1981822458 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0080 Max(Angles) 3.37
Max(Dihed) 11.36 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4161 -0.000726 0.0012 1.4173
2. B(N 2,C 1) 1.3959 -0.000819 0.0008 1.3967
3. B(C 3,N 0) 1.4290 0.000842 -0.0017 1.4273
4. B(C 4,C 3) 1.4442 0.000917 -0.0012 1.4429
5. B(C 5,C 4) 1.3888 -0.001321 0.0036 1.3924
6. B(C 5,N 2) 1.3697 -0.000900 0.0020 1.3717
7. B(N 6,C 4) 1.3892 0.002240 -0.0079 1.3813
8. B(C 7,N 6) 1.3731 0.001432 -0.0080 1.3651
9. B(N 8,C 7) 1.3285 -0.002128 0.0052 1.3337
10. B(N 8,C 5) 1.3665 0.000818 -0.0038 1.3627
11. B(H 9,C 7) 1.0985 0.000223 -0.0008 1.0977
12. B(O 10,C 1) 1.2226 -0.000570 0.0002 1.2228
13. B(O 11,C 3) 1.2278 -0.000854 0.0005 1.2283
14. B(H 12,N 6) 1.0213 -0.000613 -0.0008 1.0205
15. B(C 13,N 0) 1.4631 0.001072 -0.0013 1.4618
16. B(H 14,C 13) 1.1033 0.000320 -0.0008 1.1025
17. B(H 15,C 13) 1.1078 0.000272 -0.0009 1.1069
18. B(H 16,C 13) 1.1083 0.000345 -0.0007 1.1076
19. B(H 17,N 2) 1.0221 0.000378 -0.0006 1.0214
20. A(C 1,N 0,C 13) 116.96 -0.000418 0.12 117.08
21. A(C 3,N 0,C 13) 114.93 -0.001947 0.40 115.33
22. A(C 1,N 0,C 3) 128.10 0.002355 -0.46 127.64
23. A(N 2,C 1,O 10) 121.94 0.001110 -0.14 121.80
24. A(N 0,C 1,N 2) 114.11 -0.003673 0.64 114.75
25. A(N 0,C 1,O 10) 123.95 0.002563 -0.39 123.55
26. A(C 5,N 2,H 17) 121.25 -0.000608 0.26 121.51
27. A(C 1,N 2,H 17) 115.62 -0.002544 0.22 115.84
28. A(C 1,N 2,C 5) 123.12 0.003147 -0.48 122.64
29. A(N 0,C 3,C 4) 111.11 -0.000605 0.08 111.19
30. A(C 4,C 3,O 11) 127.37 0.000787 -0.13 127.24
31. A(N 0,C 3,O 11) 121.52 -0.000181 0.08 121.60
32. A(C 3,C 4,N 6) 131.69 -0.000132 0.29 131.98
33. A(C 3,C 4,C 5) 123.29 -0.001062 0.32 123.61
34. A(C 5,C 4,N 6) 104.90 0.001164 -0.60 104.30
35. A(N 2,C 5,C 4) 120.26 -0.000164 -0.22 120.05
36. A(C 4,C 5,N 8) 112.10 0.000205 0.04 112.14
37. A(N 2,C 5,N 8) 127.64 -0.000039 0.23 127.86
38. A(C 7,N 6,H 12) 125.95 0.000279 3.37 129.32
39. A(C 4,N 6,H 12) 124.04 0.001362 2.14 126.18
40. A(C 4,N 6,C 7) 105.50 -0.003224 1.25 106.75
41. A(N 8,C 7,H 9) 125.41 0.000332 0.43 125.84
42. A(N 6,C 7,H 9) 120.77 -0.003038 0.49 121.26
43. A(N 6,C 7,N 8) 113.73 0.002624 -0.88 112.85
44. A(C 5,N 8,C 7) 103.49 -0.001023 0.26 103.74
45. A(H 15,C 13,H 16) 107.03 -0.000915 0.08 107.11
46. A(H 14,C 13,H 16) 110.75 0.000049 0.23 110.99
47. A(N 0,C 13,H 16) 110.24 0.000876 -0.37 109.87
48. A(H 14,C 13,H 15) 111.02 0.000561 -0.18 110.84
49. A(N 0,C 13,H 15) 110.20 0.000117 0.18 110.38
50. A(N 0,C 13,H 14) 107.62 -0.000656 0.05 107.67
51. D(N 2,C 1,N 0,C 3) -0.60 -0.000109 -3.09 -3.69
52. D(N 2,C 1,N 0,C 13) 177.75 -0.000558 -0.92 176.83
53. D(O 10,C 1,N 0,C 13) -2.35 -0.000590 0.51 -1.84
54. D(O 10,C 1,N 0,C 3) 179.30 -0.000140 -1.66 177.64
55. D(H 17,N 2,C 1,N 0) -178.11 0.000482 1.95 -176.16
56. D(C 5,N 2,C 1,N 0) 0.49 0.000246 2.45 2.94
57. D(C 5,N 2,C 1,O 10) -179.42 0.000275 1.04 -178.38
58. D(H 17,N 2,C 1,O 10) 1.99 0.000511 0.53 2.52
59. D(O 11,C 3,N 0,C 13) 1.77 0.000612 -0.74 1.04
60. D(O 11,C 3,N 0,C 1) -179.85 0.000190 1.40 -178.45
61. D(C 4,C 3,N 0,C 1) 0.52 -0.000107 2.24 2.76
62. D(C 4,C 3,N 0,C 13) -177.85 0.000315 0.11 -177.75
63. D(N 6,C 4,C 3,N 0) -175.79 0.000778 -1.80 -177.59
64. D(C 5,C 4,C 3,O 11) -179.94 -0.000062 0.31 -179.63
65. D(C 5,C 4,C 3,N 0) -0.34 0.000251 -0.59 -0.93
66. D(N 6,C 4,C 3,O 11) 4.61 0.000465 -0.90 3.71
67. D(N 8,C 5,C 4,N 6) -2.86 -0.000943 1.11 -1.75
68. D(N 2,C 5,C 4,N 6) 176.78 -0.000571 1.13 177.91
69. D(N 2,C 5,C 4,C 3) 0.29 -0.000138 0.17 0.46
70. D(N 8,C 5,N 2,H 17) -2.28 0.000013 -0.69 -2.97
71. D(N 8,C 5,N 2,C 1) 179.20 0.000284 -1.20 178.00
72. D(N 8,C 5,C 4,C 3) -179.34 -0.000510 0.15 -179.20
73. D(C 4,C 5,N 2,H 17) 178.15 -0.000424 -0.74 177.41
74. D(C 4,C 5,N 2,C 1) -0.37 -0.000153 -1.25 -1.62
75. D(H 12,N 6,C 4,C 5) 162.08 -0.001993 9.07 171.15
76. D(H 12,N 6,C 4,C 3) -21.85 -0.002517 10.13 -11.72
77. D(C 7,N 6,C 4,C 5) 4.80 0.001873 -2.88 1.93
78. D(C 7,N 6,C 4,C 3) -179.13 0.001349 -1.81 -180.94
79. D(H 9,C 7,N 6,C 4) 177.78 -0.001181 0.31 178.09
80. D(N 8,C 7,N 6,H 12) -162.29 0.001073 -7.86 -170.15
81. D(N 8,C 7,N 6,C 4) -5.58 -0.002592 3.81 -1.77
82. D(H 9,C 7,N 6,H 12) 21.07 0.002484 -11.36 9.71
83. D(C 5,N 8,C 7,H 9) -179.81 0.000489 0.27 -179.54
84. D(C 5,N 8,C 7,N 6) 3.74 0.002104 -3.15 0.58
85. D(C 7,N 8,C 5,C 4) -0.41 -0.000603 1.25 0.84
86. D(C 7,N 8,C 5,N 2) 179.99 -0.001008 1.25 181.24
87. D(H 16,C 13,N 0,C 1) -120.12 -0.000147 -0.72 -120.83
88. D(H 15,C 13,N 0,C 3) -59.47 0.000049 1.19 -58.28
89. D(H 15,C 13,N 0,C 1) 121.96 0.000370 -0.70 121.26
90. D(H 14,C 13,N 0,C 3) 179.34 -0.000297 1.27 180.62
91. D(H 14,C 13,N 0,C 1) 0.77 0.000024 -0.62 0.16
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.219 %)
Internal coordinates : 0.000 s ( 0.252 %)
B/P matrices and projection : 0.001 s ( 6.853 %)
Hessian update/contruction : 0.010 s (80.223 %)
Making the step : 0.001 s ( 6.300 %)
Converting the step to Cartesian: 0.000 s ( 0.854 %)
Storing new data : 0.000 s ( 0.333 %)
Checking convergence : 0.000 s ( 0.406 %)
Final printing : 0.001 s ( 4.560 %)
Total time : 0.012 s
Time for energy+gradient : 28.492 s
Time for complete geometry iter : 28.529 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.527361 0.640842 -0.279111
C 1.697139 -0.752654 -0.472783
N 0.538831 -1.512418 -0.295033
C 0.314871 1.341051 -0.002399
C -0.796105 0.429718 0.130416
C -0.680931 -0.949476 -0.017360
N -2.144294 0.646381 0.349966
C -2.733321 -0.586859 0.364506
N -1.875508 -1.582003 0.138078
H -3.809523 -0.698893 0.549501
O 2.770260 -1.270097 -0.748279
O 0.291603 2.563119 0.119166
H -2.552297 1.540433 0.625005
C 2.722260 1.476770 -0.381193
H 3.575252 0.815398 -0.606128
H 2.593849 2.237521 -1.174975
H 2.882830 2.021828 0.569509
H 0.654733 -2.524496 -0.369839
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.886295 1.211016 -0.527443
1 C 6.0000 0 12.011 3.207128 -1.422310 -0.893430
2 N 7.0000 0 14.007 1.018243 -2.858057 -0.557531
3 C 6.0000 0 12.011 0.595020 2.534219 -0.004533
4 C 6.0000 0 12.011 -1.504420 0.812050 0.246451
5 C 6.0000 0 12.011 -1.286773 -1.794249 -0.032806
6 N 7.0000 0 14.007 -4.052129 1.221482 0.661339
7 C 6.0000 0 12.011 -5.165229 -1.109004 0.688817
8 N 7.0000 0 14.007 -3.544197 -2.989553 0.260930
9 H 1.0000 0 1.008 -7.198955 -1.320716 1.038407
10 O 8.0000 0 15.999 5.235033 -2.400136 -1.414043
11 O 8.0000 0 15.999 0.551050 4.843593 0.225191
12 H 1.0000 0 1.008 -4.823142 2.910997 1.181088
13 C 6.0000 0 12.011 5.144325 2.790691 -0.720349
14 H 1.0000 0 1.008 6.756247 1.540879 -1.145416
15 H 1.0000 0 1.008 4.901665 4.228301 -2.220382
16 H 1.0000 0 1.008 5.447758 3.820701 1.076215
17 H 1.0000 0 1.008 1.237265 -4.770607 -0.698895
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.417096831857 0.00000000 0.00000000
N 2 1 0 1.396608476949 114.72026631 0.00000000
C 1 2 3 1.427233615578 127.64104679 356.26500332
C 4 1 2 1.443064023693 111.22617348 2.71578359
C 3 2 1 1.371796535995 122.68174985 2.95199514
N 5 4 1 1.383025598893 131.77119917 182.42206360
C 7 5 4 1.366764579488 106.28674656 179.01828262
N 8 7 5 1.333200724622 113.22920747 358.42184190
H 8 7 5 1.097717678056 121.09108397 178.36376149
O 2 1 3 1.222798129160 123.50767538 181.37419399
O 4 1 2 1.228319719439 121.55988652 181.51890978
H 7 5 4 1.020511252706 124.73358406 348.31761839
C 1 2 3 1.461840817164 117.05440490 176.77773733
H 14 1 2 1.102544532226 107.67451254 0.16068424
H 14 1 2 1.106942390007 110.38020021 121.26768115
H 14 1 2 1.107566415250 109.87520510 239.16924263
H 3 2 1 1.021435733590 115.82307745 183.88062926
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.677924917457 0.00000000 0.00000000
N 2 1 0 2.639207537746 114.72026631 0.00000000
C 1 2 3 2.697080662569 127.64104679 356.26500332
C 4 1 2 2.726995798495 111.22617348 2.71578359
C 3 2 1 2.592319764492 122.68174985 2.95199514
N 5 4 1 2.613539618110 131.77119917 182.42206360
C 7 5 4 2.582810744777 106.28674656 179.01828262
N 8 7 5 2.519384251081 113.22920747 358.42184190
H 8 7 5 2.074385783890 121.09108397 178.36376149
O 2 1 3 2.310753581184 123.50767538 181.37419399
O 4 1 2 2.321187874635 121.55988652 181.51890978
H 7 5 4 1.928486784200 124.73358406 348.31761839
C 1 2 3 2.762478795827 117.05440490 176.77773733
H 14 1 2 2.083507216359 107.67451254 0.16068424
H 14 1 2 2.091817963141 110.38020021 121.26768115
H 14 1 2 2.092997199951 109.87520510 239.16924263
H 3 2 1 1.930233799885 115.82307745 183.88062926
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3645
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9595
la=0 lb=0: 1036 shell pairs
la=1 lb=0: 1297 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 486 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.922582331992 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.973e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91559
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5087
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6587869553782184 0.00e+00 2.61e-04 1.19e-02 2.26e-02 0.700 1.6
2 -600.6597211334649273 -9.34e-04 2.32e-04 1.07e-02 1.71e-02 0.700 1.4
***Turning on AO-DIIS***
3 -600.6604284490290411 -7.07e-04 1.76e-04 7.91e-03 1.24e-02 0.700 1.1
4 -600.6609258679200138 -4.97e-04 4.26e-04 1.89e-02 8.76e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6620846792648081 -1.16e-03 1.80e-05 4.72e-04 2.50e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -600.6620850499111839 -3.71e-07 3.37e-05 1.03e-03 1.26e-04 1.7
7 -600.6620814182451795 3.63e-06 2.51e-05 8.03e-04 4.42e-04 1.3
8 -600.6620856648805784 -4.25e-06 6.55e-06 1.69e-04 2.93e-05 1.3
9 -600.6620855363057672 1.29e-07 4.68e-06 1.33e-04 9.18e-05 1.2
10 -600.6620856869378713 -1.51e-07 2.62e-06 7.47e-05 1.23e-05 1.4
11 -600.6620856759068374 1.10e-08 1.73e-06 5.61e-05 2.44e-05 1.3
12 -600.6620856920053484 -1.61e-08 6.61e-07 2.51e-05 3.23e-06 1.2
13 -600.6620856906317840 1.37e-09 4.24e-07 1.77e-05 6.02e-06 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66208569349828 Eh -16344.84631 eV
Components:
Nuclear Repulsion : 698.92258233199163 Eh 19018.65035 eV
Electronic Energy : -1299.58466802548992 Eh -35363.49666 eV
One Electron Energy: -2204.18946122977468 Eh -59979.04452 eV
Two Electron Energy: 904.60479320428465 Eh 24615.54785 eV
Virial components:
Potential Energy : -1195.81788427136826 Eh -32539.85893 eV
Kinetic Energy : 595.15579857787009 Eh 16195.01262 eV
Virial Ratio : 2.00925184149896
DFT components:
N(Alpha) : 43.000003282224 electrons
N(Beta) : 43.000003282224 electrons
N(Total) : 86.000006564449 electrons
E(X) : -75.951421566448 Eh
E(C) : -2.947688686600 Eh
E(XC) : -78.899110253048 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3736e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7676e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2396e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4997e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.0178e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2432e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 19 sec
Finished LeanSCF after 19.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021610531
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.683696224030
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 8.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000295682 0.000140902 -0.000040072
2 C : 0.000324900 -0.000233070 -0.000088363
3 N : 0.000136555 -0.000369111 -0.000061077
4 C : 0.000042278 0.000383094 0.000026672
5 C : -0.000382075 -0.000013171 0.000067486
6 C : -0.000568956 -0.000089067 0.000092563
7 N : -0.000350821 -0.000023681 0.000046191
8 C : -0.000019154 -0.000064941 0.000002497
9 N : -0.000318008 -0.000269335 0.000034489
10 H : -0.000078606 -0.000018523 0.000011681
11 O : 0.000335994 -0.000268256 -0.000098499
12 O : 0.000015197 0.000488145 0.000041336
13 H : -0.000120111 0.000115510 0.000044898
14 C : 0.000389376 0.000269437 -0.000035737
15 H : 0.000089365 0.000021234 -0.000013247
16 H : 0.000072615 0.000076838 -0.000032653
17 H : 0.000084483 0.000071143 0.000024354
18 H : 0.000051286 -0.000217146 -0.000022516
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 ... 0.0014701183
RMS gradient ... 0.0002000578
MAX gradient ... 0.0005689561
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000958347 -0.002047840 0.001157624
2 C : 0.002692283 -0.000706263 -0.003301665
3 N : -0.001782206 0.001820794 0.000697182
4 C : -0.000562156 0.002101914 -0.001974631
5 C : -0.000735321 -0.001909965 0.003390681
6 C : -0.001072031 -0.001051455 -0.000879112
7 N : -0.003819641 0.002684999 -0.004012634
8 C : 0.002905429 -0.001864724 -0.001304501
9 N : 0.001561799 0.000531994 0.001298905
10 H : -0.000145439 0.001721532 0.000137465
11 O : -0.001024981 0.000197620 0.000154532
12 O : 0.000545182 -0.001025953 0.000305730
13 H : 0.000916422 -0.000991667 0.002453827
14 C : 0.000894705 0.000048396 0.000262211
15 H : -0.000337114 -0.000216915 -0.000014029
16 H : 0.000126678 0.000321477 0.000727773
17 H : -0.000306694 0.000400977 -0.000311443
18 H : 0.001101432 -0.000014922 0.001212085
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000526691 0.0002081472 -0.0000903033
Norm of the Cartesian gradient ... 0.0115531413
RMS gradient ... 0.0015721834
MAX gradient ... 0.0040126338
-------
TIMINGS
-------
Total SCF gradient time .... 10.765 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.393 sec ( 3.6%)
RI-J Coulomb gradient .... 2.220 sec ( 20.6%)
XC gradient .... 7.971 sec ( 74.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
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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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.683696224 Eh
Current gradient norm .... 0.011553141 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.961079060
Lowest eigenvalues of augmented Hessian:
-0.000975179 0.007384455 0.015968993 0.016827249 0.017363617
Length of the computed step .... 0.287461769
The final length of the internal step .... 0.287461769
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0301341814
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0274669593 RMS(Int)= 0.6561361998
Iter 5: RMS(Cart)= 0.0000000556 RMS(Int)= 0.0000000523
done
Storing new coordinates .... done
The predicted energy change is .... -0.000527881
Previously predicted energy change .... -0.001282521
Actually observed energy change .... -0.001408678
Ratio of predicted to observed change .... 1.098366472
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0014086780 0.0000050000 NO
RMS gradient 0.0007090594 0.0001000000 NO
MAX gradient 0.0024788312 0.0003000000 NO
RMS step 0.0301341814 0.0020000000 NO
MAX step 0.1340464308 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0033 Max(Angles) 1.19
Max(Dihed) 7.68 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4171 -0.000463 0.0009 1.4180
2. B(N 2,C 1) 1.3966 0.000073 0.0000 1.3966
3. B(C 3,N 0) 1.4272 0.000610 -0.0018 1.4255
4. B(C 4,C 3) 1.4431 0.000656 -0.0010 1.4421
5. B(C 5,C 4) 1.3919 -0.000061 0.0019 1.3937
6. B(C 5,N 2) 1.3718 -0.000247 0.0018 1.3736
7. B(N 6,C 4) 1.3830 0.000173 -0.0033 1.3797
8. B(C 7,N 6) 1.3668 -0.000866 -0.0024 1.3643
9. B(N 8,C 7) 1.3332 -0.000107 0.0029 1.3361
10. B(N 8,C 5) 1.3606 -0.001747 -0.0010 1.3596
11. B(H 9,C 7) 1.0977 -0.000010 -0.0004 1.0973
12. B(O 10,C 1) 1.2228 -0.001018 0.0008 1.2236
13. B(O 11,C 3) 1.2283 -0.001001 0.0008 1.2291
14. B(H 12,N 6) 1.0205 -0.000575 0.0003 1.0208
15. B(C 13,N 0) 1.4618 0.000580 -0.0013 1.4605
16. B(H 14,C 13) 1.1025 -0.000129 -0.0005 1.1021
17. B(H 15,C 13) 1.1069 -0.000316 -0.0002 1.1067
18. B(H 16,C 13) 1.1076 -0.000112 -0.0005 1.1071
19. B(H 17,N 2) 1.0214 0.000051 -0.0002 1.0212
20. A(C 1,N 0,C 13) 117.05 -0.000173 0.18 117.24
21. A(C 3,N 0,C 13) 115.30 -0.000720 0.40 115.70
22. A(C 1,N 0,C 3) 127.64 0.000894 -0.57 127.07
23. A(N 2,C 1,O 10) 121.76 0.000433 -0.14 121.61
24. A(N 0,C 1,N 2) 114.72 -0.001501 0.23 114.96
25. A(N 0,C 1,O 10) 123.51 0.001047 -0.36 123.15
26. A(C 5,N 2,H 17) 121.49 0.000169 0.17 121.65
27. A(C 1,N 2,H 17) 115.82 -0.001471 0.43 116.25
28. A(C 1,N 2,C 5) 122.68 0.001298 -0.59 122.10
29. A(N 0,C 3,C 4) 111.23 0.000032 -0.04 111.18
30. A(C 4,C 3,O 11) 127.20 0.000482 -0.13 127.07
31. A(N 0,C 3,O 11) 121.56 -0.000524 0.14 121.69
32. A(C 3,C 4,N 6) 131.77 0.000004 0.09 131.86
33. A(C 3,C 4,C 5) 123.53 -0.000801 0.23 123.75
34. A(C 5,C 4,N 6) 104.64 0.000791 -0.28 104.36
35. A(N 2,C 5,C 4) 120.11 0.000032 -0.17 119.94
36. A(C 4,C 5,N 8) 112.08 -0.000120 0.01 112.08
37. A(N 2,C 5,N 8) 127.81 0.000090 0.14 127.95
38. A(C 7,N 6,H 12) 127.98 0.000772 1.19 129.17
39. A(C 4,N 6,H 12) 124.73 0.000617 0.44 125.18
40. A(C 4,N 6,C 7) 106.29 -0.001632 0.71 106.99
41. A(N 8,C 7,H 9) 125.68 0.001112 -0.07 125.61
42. A(N 6,C 7,H 9) 121.09 -0.002479 0.61 121.70
43. A(N 6,C 7,N 8) 113.23 0.001366 -0.51 112.72
44. A(C 5,N 8,C 7) 103.73 -0.000416 0.23 103.95
45. A(H 15,C 13,H 16) 107.11 -0.000693 0.23 107.34
46. A(H 14,C 13,H 16) 110.99 0.000445 0.02 111.01
47. A(N 0,C 13,H 16) 109.88 -0.000045 -0.16 109.72
48. A(H 14,C 13,H 15) 110.84 0.000220 -0.18 110.65
49. A(N 0,C 13,H 15) 110.38 0.000539 -0.00 110.38
50. A(N 0,C 13,H 14) 107.67 -0.000447 0.09 107.76
51. D(N 2,C 1,N 0,C 3) -3.73 -0.000907 1.31 -2.43
52. D(N 2,C 1,N 0,C 13) 176.78 -0.001075 2.83 179.61
53. D(O 10,C 1,N 0,C 13) -1.85 -0.000103 0.14 -1.71
54. D(O 10,C 1,N 0,C 3) 177.64 0.000065 -1.39 176.25
55. D(H 17,N 2,C 1,N 0) -176.12 0.001112 -2.37 -178.49
56. D(C 5,N 2,C 1,N 0) 2.95 0.000858 -1.16 1.79
57. D(C 5,N 2,C 1,O 10) -178.40 -0.000085 1.54 -176.85
58. D(H 17,N 2,C 1,O 10) 2.53 0.000169 0.33 2.86
59. D(O 11,C 3,N 0,C 13) 1.01 0.000241 -0.51 0.50
60. D(O 11,C 3,N 0,C 1) -178.48 0.000073 0.99 -177.50
61. D(C 4,C 3,N 0,C 1) 2.72 0.000529 -0.61 2.10
62. D(C 4,C 3,N 0,C 13) -177.79 0.000696 -2.11 -179.90
63. D(N 6,C 4,C 3,N 0) -177.58 0.000177 -0.83 -178.41
64. D(C 5,C 4,C 3,O 11) -179.66 0.000521 -1.69 -181.35
65. D(C 5,C 4,C 3,N 0) -0.94 0.000018 0.03 -0.91
66. D(N 6,C 4,C 3,O 11) 3.70 0.000680 -2.55 1.15
67. D(N 8,C 5,C 4,N 6) -1.75 -0.000535 1.28 -0.47
68. D(N 2,C 5,C 4,N 6) 177.90 -0.000146 0.75 178.65
69. D(N 2,C 5,C 4,C 3) 0.49 -0.000015 0.08 0.57
70. D(N 8,C 5,N 2,H 17) -2.96 -0.000317 1.03 -1.93
71. D(N 8,C 5,N 2,C 1) 178.02 -0.000035 -0.21 177.81
72. D(N 8,C 5,C 4,C 3) -179.16 -0.000404 0.61 -178.54
73. D(C 4,C 5,N 2,H 17) 177.46 -0.000773 1.66 179.12
74. D(C 4,C 5,N 2,C 1) -1.56 -0.000491 0.42 -1.14
75. D(H 12,N 6,C 4,C 5) 171.22 -0.000995 6.93 178.14
76. D(H 12,N 6,C 4,C 3) -11.68 -0.001169 7.68 -4.00
77. D(C 7,N 6,C 4,C 5) 1.92 0.000232 -0.90 1.01
78. D(C 7,N 6,C 4,C 3) 179.02 0.000059 -0.15 178.87
79. D(H 9,C 7,N 6,C 4) 178.36 -0.000507 0.78 179.14
80. D(N 8,C 7,N 6,H 12) -170.42 0.001423 -7.61 -178.02
81. D(N 8,C 7,N 6,C 4) -1.58 0.000107 0.40 -1.18
82. D(H 9,C 7,N 6,H 12) 9.53 0.000810 -7.22 2.30
83. D(C 5,N 8,C 7,H 9) -179.45 0.000254 0.23 -179.22
84. D(C 5,N 8,C 7,N 6) 0.49 -0.000395 0.42 0.90
85. D(C 7,N 8,C 5,C 4) 0.82 0.000569 -1.12 -0.30
86. D(C 7,N 8,C 5,N 2) -178.79 0.000144 -0.54 -179.34
87. D(H 16,C 13,N 0,C 1) -120.83 -0.000216 -0.58 -121.41
88. D(H 15,C 13,N 0,C 3) -58.28 0.000180 0.56 -57.73
89. D(H 15,C 13,N 0,C 1) 121.27 0.000335 -0.77 120.50
90. D(H 14,C 13,N 0,C 3) -179.39 -0.000131 0.73 -178.66
91. D(H 14,C 13,N 0,C 1) 0.16 0.000025 -0.59 -0.43
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.033 %)
Internal coordinates : 0.000 s ( 0.026 %)
B/P matrices and projection : 0.001 s ( 0.680 %)
Hessian update/contruction : 0.135 s (98.162 %)
Making the step : 0.001 s ( 0.560 %)
Converting the step to Cartesian: 0.000 s ( 0.080 %)
Storing new data : 0.000 s ( 0.030 %)
Checking convergence : 0.000 s ( 0.039 %)
Final printing : 0.001 s ( 0.390 %)
Total time : 0.138 s
Time for energy+gradient : 31.360 s
Time for complete geometry iter : 31.635 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.532948 0.642007 -0.249702
C 1.698676 -0.753470 -0.442603
N 0.539840 -1.518595 -0.290282
C 0.319913 1.336981 0.029371
C -0.790922 0.425721 0.148291
C -0.680986 -0.953721 -0.012784
N -2.134785 0.640061 0.379987
C -2.736015 -0.585165 0.367928
N -1.879928 -1.579683 0.118351
H -3.813139 -0.699518 0.543617
O 2.768678 -1.264208 -0.744808
O 0.287652 2.561141 0.135137
H -2.551498 1.552491 0.569256
C 2.721649 1.479095 -0.388778
H 3.572017 0.818920 -0.624678
H 2.574300 2.227478 -1.190690
H 2.899534 2.034549 0.552237
H 0.649075 -2.527920 -0.400802
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.896851 1.213217 -0.471867
1 C 6.0000 0 12.011 3.210032 -1.423851 -0.836398
2 N 7.0000 0 14.007 1.020150 -2.869728 -0.548553
3 C 6.0000 0 12.011 0.604547 2.526529 0.055503
4 C 6.0000 0 12.011 -1.494626 0.804495 0.280230
5 C 6.0000 0 12.011 -1.286877 -1.802271 -0.024158
6 N 7.0000 0 14.007 -4.034159 1.209540 0.718072
7 C 6.0000 0 12.011 -5.170319 -1.105802 0.695282
8 N 7.0000 0 14.007 -3.552548 -2.985169 0.223650
9 H 1.0000 0 1.008 -7.205788 -1.321897 1.027287
10 O 8.0000 0 15.999 5.232043 -2.389007 -1.407483
11 O 8.0000 0 15.999 0.543584 4.839855 0.255372
12 H 1.0000 0 1.008 -4.821632 2.933783 1.075738
13 C 6.0000 0 12.011 5.143171 2.795085 -0.734684
14 H 1.0000 0 1.008 6.750135 1.547534 -1.180470
15 H 1.0000 0 1.008 4.864721 4.209323 -2.250077
16 H 1.0000 0 1.008 5.479324 3.844740 1.043576
17 H 1.0000 0 1.008 1.226575 -4.777076 -0.757406
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418461080515 0.00000000 0.00000000
N 2 1 0 1.396967699189 115.28244599 0.00000000
C 1 2 3 1.425596430089 127.27460551 357.51840292
C 4 1 2 1.441697425713 111.32342987 1.98913841
C 3 2 1 1.373500549157 122.28321592 1.86635535
N 5 4 1 1.380432123746 131.74336836 181.55063570
C 7 5 4 1.364844805865 106.73658715 178.80818813
N 8 7 5 1.335754586533 112.81142513 358.77148356
H 8 7 5 1.097333004626 121.63685324 179.09199362
O 2 1 3 1.223554858597 123.12182341 178.73972179
O 4 1 2 1.229143480449 121.64791273 182.42412362
H 7 5 4 1.020784750515 124.56375511 355.90121042
C 1 2 3 1.460503073213 117.11773007 179.51827590
H 14 1 2 1.102092389504 107.76137486 359.57140630
H 14 1 2 1.106729555477 110.37768041 120.50616746
H 14 1 2 1.107104387490 109.71818734 238.59432710
H 3 2 1 1.021216989839 116.15454085 181.63103360
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.680502973799 0.00000000 0.00000000
N 2 1 0 2.639886369401 115.28244599 0.00000000
C 1 2 3 2.693986830364 127.27460551 357.51840292
C 4 1 2 2.724413302576 111.32342987 1.98913841
C 3 2 1 2.595539882698 122.28321592 1.86635535
N 5 4 1 2.608638660348 131.74336836 181.55063570
C 7 5 4 2.579182898391 106.73658715 178.80818813
N 8 7 5 2.524210350677 112.81142513 358.77148356
H 8 7 5 2.073658856456 121.63685324 179.09199362
O 2 1 3 2.312183592578 123.12182341 178.73972179
O 4 1 2 2.322744557344 121.64791273 182.42412362
H 7 5 4 1.929003620156 124.56375511 355.90121042
C 1 2 3 2.759950826122 117.11773007 179.51827590
H 14 1 2 2.082652790442 107.76137486 359.57140630
H 14 1 2 2.091415764168 110.37768041 120.50616746
H 14 1 2 2.092124094019 109.71818734 238.59432710
H 3 2 1 1.929820434104 116.15454085 181.63103360
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3648
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9597
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.983192854781 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.920e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91561
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5087
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6601043786761238 0.00e+00 2.56e-04 8.49e-03 1.64e-02 0.700 1.5
2 -600.6607919586456319 -6.88e-04 2.33e-04 7.57e-03 1.22e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6613156891107792 -5.24e-04 1.78e-04 5.59e-03 8.68e-03 0.700 1.3
4 -600.6616849347344669 -3.69e-04 4.33e-04 1.33e-02 6.13e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6625465625907054 -8.62e-04 1.93e-05 4.91e-04 2.97e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -600.6625466378061446 -7.52e-08 4.45e-05 1.34e-03 1.77e-04 1.7
7 -600.6625397665261517 6.87e-06 3.43e-05 1.03e-03 6.13e-04 1.4
8 -600.6625475059622659 -7.74e-06 5.93e-06 1.49e-04 2.35e-05 1.2
9 -600.6625474057034353 1.00e-07 4.26e-06 1.16e-04 7.40e-05 1.1
10 -600.6625475255848414 -1.20e-07 2.05e-06 6.31e-05 1.04e-05 1.1
11 -600.6625475206581086 4.93e-09 1.29e-06 4.45e-05 1.77e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66254753105341 Eh -16344.85887 eV
Components:
Nuclear Repulsion : 698.98319285478146 Eh 19020.29965 eV
Electronic Energy : -1299.64574038583487 Eh -35365.15853 eV
One Electron Energy: -2204.31741154808469 Eh -59982.52622 eV
Two Electron Energy: 904.67167116224982 Eh 24617.36770 eV
Virial components:
Potential Energy : -1195.81344978568700 Eh -32539.73826 eV
Kinetic Energy : 595.15090225463359 Eh 16194.87938 eV
Virial Ratio : 2.00926092064305
DFT components:
N(Alpha) : 42.999989853800 electrons
N(Beta) : 42.999989853800 electrons
N(Total) : 85.999979707600 electrons
E(X) : -75.951572292203 Eh
E(C) : -2.947722031958 Eh
E(XC) : -78.899294324162 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.9267e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4516e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2897e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9712e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7715e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1632e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021614464
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684161995169
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec)
XC gradient ... done ( 7.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297764 0.000142253 -0.000034969
2 C : 0.000325265 -0.000232976 -0.000083755
3 N : 0.000137581 -0.000371411 -0.000058442
4 C : 0.000042850 0.000383025 0.000033343
5 C : -0.000370541 -0.000007048 0.000067843
6 C : -0.000546271 -0.000093604 0.000088596
7 N : -0.000349276 -0.000026792 0.000056310
8 C : -0.000052145 -0.000067806 0.000005865
9 N : -0.000319523 -0.000267182 0.000029224
10 H : -0.000079885 -0.000018602 0.000011593
11 O : 0.000336599 -0.000267477 -0.000099489
12 O : 0.000013563 0.000487823 0.000043144
13 H : -0.000121024 0.000117850 0.000035608
14 C : 0.000388968 0.000269386 -0.000040781
15 H : 0.000089033 0.000021252 -0.000014280
16 H : 0.000072525 0.000077415 -0.000034271
17 H : 0.000084457 0.000070850 0.000022830
18 H : 0.000050062 -0.000216956 -0.000028370
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 ... 0.0014603830
RMS gradient ... 0.0001987330
MAX gradient ... 0.0005462714
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000885465 0.000548242 0.000178014
2 C : 0.001202977 -0.000107763 0.003126382
3 N : -0.000845469 -0.001091727 -0.001262062
4 C : -0.000440589 -0.000095529 0.000429424
5 C : -0.001050498 0.000783913 0.001464845
6 C : -0.001466412 -0.001341120 0.000511235
7 N : -0.001557241 -0.000889838 -0.002211646
8 C : 0.000219591 -0.000081762 0.001258962
9 N : 0.002515545 0.001120099 -0.001759931
10 H : 0.000000527 0.001134951 0.000315749
11 O : -0.000934384 0.000508828 -0.002097178
12 O : 0.000179456 -0.000337735 -0.000670131
13 H : 0.000738827 -0.000097831 0.000360261
14 C : 0.000683622 -0.000102438 -0.000645123
15 H : -0.000464414 0.000133656 -0.000165088
16 H : 0.000403823 0.000025187 0.000640404
17 H : -0.000669691 -0.000067151 -0.000240858
18 H : 0.000598867 -0.000041982 0.000766740
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000567379 0.0001984944 -0.0000517013
Norm of the Cartesian gradient ... 0.0074916704
RMS gradient ... 0.0010194872
MAX gradient ... 0.0031263824
-------
TIMINGS
-------
Total SCF gradient time .... 9.854 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.283 sec ( 2.9%)
RI-J Coulomb gradient .... 1.990 sec ( 20.2%)
XC gradient .... 7.548 sec ( 76.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.684161995 Eh
Current gradient norm .... 0.007491670 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.989913042
Lowest eigenvalues of augmented Hessian:
-0.000347851 0.006426473 0.015952906 0.016767572 0.017178661
Length of the computed step .... 0.143119930
The final length of the internal step .... 0.143119930
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0150030453
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0150315196 RMS(Int)= 0.9259204259
done
Storing new coordinates .... done
The predicted energy change is .... -0.000177488
Previously predicted energy change .... -0.000527881
Actually observed energy change .... -0.000465771
Ratio of predicted to observed change .... 0.882341353
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004657711 0.0000050000 NO
RMS gradient 0.0005239451 0.0001000000 NO
MAX gradient 0.0020005783 0.0003000000 NO
RMS step 0.0150030453 0.0020000000 NO
MAX step 0.0591308565 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.37
Max(Dihed) 3.39 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4185 0.000077 0.0005 1.4190
2. B(N 2,C 1) 1.3970 0.000743 -0.0005 1.3964
3. B(C 3,N 0) 1.4256 0.000221 -0.0006 1.4250
4. B(C 4,C 3) 1.4417 0.000154 -0.0005 1.4412
5. B(C 5,C 4) 1.3932 0.000640 -0.0001 1.3931
6. B(C 5,N 2) 1.3735 0.000516 0.0003 1.3738
7. B(N 6,C 4) 1.3804 -0.000633 -0.0001 1.3804
8. B(C 7,N 6) 1.3648 -0.001329 0.0006 1.3655
9. B(N 8,C 7) 1.3358 0.000966 0.0002 1.3359
10. B(N 8,C 5) 1.3589 -0.002001 0.0016 1.3605
11. B(H 9,C 7) 1.0973 -0.000068 -0.0000 1.0973
12. B(O 10,C 1) 1.2236 -0.000512 0.0005 1.2241
13. B(O 11,C 3) 1.2291 -0.000399 0.0004 1.2296
14. B(H 12,N 6) 1.0208 -0.000323 0.0004 1.0212
15. B(C 13,N 0) 1.4605 -0.000005 -0.0003 1.4602
16. B(H 14,C 13) 1.1021 -0.000404 0.0002 1.1023
17. B(H 15,C 13) 1.1067 -0.000502 0.0004 1.1071
18. B(H 16,C 13) 1.1071 -0.000344 0.0001 1.1072
19. B(H 17,N 2) 1.0212 0.000023 0.0000 1.0212
20. A(C 1,N 0,C 13) 117.12 0.000134 0.01 117.12
21. A(C 3,N 0,C 13) 115.58 0.000225 0.06 115.64
22. A(C 1,N 0,C 3) 127.27 -0.000363 -0.07 127.20
23. A(N 2,C 1,O 10) 121.58 -0.000200 0.05 121.63
24. A(N 0,C 1,N 2) 115.28 0.000434 0.20 115.49
25. A(N 0,C 1,O 10) 123.12 -0.000260 -0.01 123.11
26. A(C 5,N 2,H 17) 121.56 0.000636 -0.07 121.49
27. A(C 1,N 2,H 17) 116.15 -0.000227 0.16 116.31
28. A(C 1,N 2,C 5) 122.28 -0.000410 -0.09 122.19
29. A(N 0,C 3,C 4) 111.32 0.000445 -0.00 111.32
30. A(C 4,C 3,O 11) 127.03 0.000098 -0.07 126.96
31. A(N 0,C 3,O 11) 121.65 -0.000547 0.09 121.74
32. A(C 3,C 4,N 6) 131.74 0.000006 0.00 131.74
33. A(C 3,C 4,C 5) 123.75 -0.000228 0.11 123.86
34. A(C 5,C 4,N 6) 104.48 0.000212 -0.10 104.38
35. A(N 2,C 5,C 4) 120.05 0.000126 -0.03 120.01
36. A(C 4,C 5,N 8) 112.05 -0.000353 0.03 112.08
37. A(N 2,C 5,N 8) 127.90 0.000223 0.02 127.92
38. A(C 7,N 6,H 12) 128.63 0.000564 0.21 128.84
39. A(C 4,N 6,H 12) 124.56 -0.000569 0.14 124.71
40. A(C 4,N 6,C 7) 106.74 -0.000025 0.19 106.93
41. A(N 8,C 7,H 9) 125.55 0.001283 -0.23 125.32
42. A(N 6,C 7,H 9) 121.64 -0.001119 0.37 122.01
43. A(N 6,C 7,N 8) 112.81 -0.000166 -0.14 112.67
44. A(C 5,N 8,C 7) 103.92 0.000317 0.03 103.95
45. A(H 15,C 13,H 16) 107.34 -0.000252 0.15 107.49
46. A(H 14,C 13,H 16) 111.01 0.000544 -0.10 110.91
47. A(N 0,C 13,H 16) 109.72 -0.000851 0.11 109.83
48. A(H 14,C 13,H 15) 110.65 -0.000125 -0.07 110.58
49. A(N 0,C 13,H 15) 110.38 0.000834 -0.14 110.24
50. A(N 0,C 13,H 14) 107.76 -0.000145 0.04 107.80
51. D(N 2,C 1,N 0,C 3) -2.48 0.000170 0.06 -2.42
52. D(N 2,C 1,N 0,C 13) 179.52 0.000315 -0.03 179.48
53. D(O 10,C 1,N 0,C 13) -1.74 -0.000966 2.70 0.96
54. D(O 10,C 1,N 0,C 3) 176.26 -0.001110 2.79 179.05
55. D(H 17,N 2,C 1,N 0) -178.37 -0.000041 -0.66 -179.02
56. D(C 5,N 2,C 1,N 0) 1.87 -0.000086 -0.18 1.68
57. D(C 5,N 2,C 1,O 10) -176.89 0.001174 -2.92 -179.81
58. D(H 17,N 2,C 1,O 10) 2.87 0.001219 -3.39 -0.52
59. D(O 11,C 3,N 0,C 13) 0.45 0.000203 -0.51 -0.06
60. D(O 11,C 3,N 0,C 1) -177.58 0.000347 -0.61 -178.19
61. D(C 4,C 3,N 0,C 1) 1.99 -0.000165 0.06 2.05
62. D(C 4,C 3,N 0,C 13) -179.98 -0.000309 0.16 -179.82
63. D(N 6,C 4,C 3,N 0) -178.45 0.000421 -1.11 -179.56
64. D(C 5,C 4,C 3,O 11) 178.59 -0.000470 0.61 179.19
65. D(C 5,C 4,C 3,N 0) -0.95 0.000080 -0.12 -1.07
66. D(N 6,C 4,C 3,O 11) 1.09 -0.000129 -0.38 0.71
67. D(N 8,C 5,C 4,N 6) -0.43 -0.000056 0.40 -0.04
68. D(N 2,C 5,C 4,N 6) 178.66 -0.000287 0.76 179.42
69. D(N 2,C 5,C 4,C 3) 0.58 -0.000023 -0.00 0.58
70. D(N 8,C 5,N 2,H 17) -1.88 -0.000293 1.11 -0.76
71. D(N 8,C 5,N 2,C 1) 177.87 -0.000248 0.62 178.49
72. D(N 8,C 5,C 4,C 3) -178.51 0.000208 -0.37 -178.88
73. D(C 4,C 5,N 2,H 17) 179.19 -0.000016 0.68 179.87
74. D(C 4,C 5,N 2,C 1) -1.06 0.000030 0.18 -0.87
75. D(H 12,N 6,C 4,C 5) 178.05 -0.000121 2.09 180.13
76. D(H 12,N 6,C 4,C 3) -4.10 -0.000421 2.94 -1.16
77. D(C 7,N 6,C 4,C 5) 0.95 0.000449 -0.59 0.37
78. D(C 7,N 6,C 4,C 3) 178.81 0.000149 0.27 179.08
79. D(H 9,C 7,N 6,C 4) 179.09 -0.000353 0.52 179.61
80. D(N 8,C 7,N 6,H 12) -178.16 -0.000072 -2.30 -180.46
81. D(N 8,C 7,N 6,C 4) -1.23 -0.000718 0.61 -0.62
82. D(H 9,C 7,N 6,H 12) 2.16 0.000293 -2.39 -0.23
83. D(C 5,N 8,C 7,H 9) -179.41 0.000274 -0.26 -179.66
84. D(C 5,N 8,C 7,N 6) 0.93 0.000666 -0.36 0.57
85. D(C 7,N 8,C 5,C 4) -0.28 -0.000358 -0.03 -0.31
86. D(C 7,N 8,C 5,N 2) -179.28 -0.000102 -0.42 -179.70
87. D(H 16,C 13,N 0,C 1) -121.41 -0.000159 -0.10 -121.50
88. D(H 15,C 13,N 0,C 3) -57.73 0.000305 -0.39 -58.12
89. D(H 15,C 13,N 0,C 1) 120.51 0.000166 -0.27 120.24
90. D(H 14,C 13,N 0,C 3) -178.66 0.000052 -0.25 -178.92
91. D(H 14,C 13,N 0,C 1) -0.43 -0.000088 -0.12 -0.55
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.086 %)
Internal coordinates : 0.000 s ( 0.089 %)
B/P matrices and projection : 0.001 s ( 2.661 %)
Hessian update/contruction : 0.033 s (92.634 %)
Making the step : 0.001 s ( 2.198 %)
Converting the step to Cartesian: 0.000 s ( 0.349 %)
Storing new data : 0.000 s ( 0.134 %)
Checking convergence : 0.000 s ( 0.142 %)
Final printing : 0.001 s ( 1.704 %)
Total time : 0.036 s
Time for energy+gradient : 27.368 s
Time for complete geometry iter : 27.431 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.531947 0.643940 -0.255407
C 1.696153 -0.752020 -0.449896
N 0.537970 -1.517926 -0.301256
C 0.319194 1.338122 0.023638
C -0.790691 0.426395 0.142178
C -0.682445 -0.952731 -0.021172
N -2.131515 0.638762 0.393392
C -2.736103 -0.585703 0.376596
N -1.881531 -1.579490 0.118514
H -3.811963 -0.705232 0.556302
O 2.776956 -1.267824 -0.703140
O 0.286815 2.561516 0.142320
H -2.551253 1.554966 0.558573
C 2.721739 1.479588 -0.390343
H 3.573000 0.818910 -0.622670
H 2.576707 2.225350 -1.195681
H 2.898634 2.035865 0.550515
H 0.643395 -2.526324 -0.423416
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.894961 1.216870 -0.482649
1 C 6.0000 0 12.011 3.205265 -1.421112 -0.850180
2 N 7.0000 0 14.007 1.016616 -2.868465 -0.569290
3 C 6.0000 0 12.011 0.603189 2.528685 0.044669
4 C 6.0000 0 12.011 -1.494189 0.805770 0.268677
5 C 6.0000 0 12.011 -1.289633 -1.800400 -0.040009
6 N 7.0000 0 14.007 -4.027980 1.207085 0.743403
7 C 6.0000 0 12.011 -5.170485 -1.106817 0.711664
8 N 7.0000 0 14.007 -3.555579 -2.984804 0.223959
9 H 1.0000 0 1.008 -7.203566 -1.332696 1.051259
10 O 8.0000 0 15.999 5.247686 -2.395840 -1.328742
11 O 8.0000 0 15.999 0.542001 4.840564 0.268945
12 H 1.0000 0 1.008 -4.821170 2.938460 1.055550
13 C 6.0000 0 12.011 5.143341 2.796016 -0.737641
14 H 1.0000 0 1.008 6.751991 1.547516 -1.176676
15 H 1.0000 0 1.008 4.869271 4.205303 -2.259510
16 H 1.0000 0 1.008 5.477625 3.847228 1.040323
17 H 1.0000 0 1.008 1.215841 -4.774061 -0.800141
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418976283152 0.00000000 0.00000000
N 2 1 0 1.396457672209 115.40423520 0.00000000
C 1 2 3 1.424965462895 127.19889168 357.58891933
C 4 1 2 1.441229613310 111.30537953 2.06559654
C 3 2 1 1.373792208787 122.19704857 1.66564405
N 5 4 1 1.380586289595 131.72632012 180.44700039
C 7 5 4 1.365694419534 106.84548858 179.07309934
N 8 7 5 1.335856865689 112.71679488 359.38890773
H 8 7 5 1.097295350378 121.98521751 179.59543402
O 2 1 3 1.224058711339 123.03066734 181.48386318
O 4 1 2 1.229563621347 121.73740696 181.81515855
H 7 5 4 1.021222238885 124.51452105 358.88449259
C 1 2 3 1.460177780207 117.13253587 179.47923676
H 14 1 2 1.102322936941 107.80128928 359.43191701
H 14 1 2 1.107143405791 110.24109862 120.22585565
H 14 1 2 1.107226384842 109.82682287 238.49044564
H 3 2 1 1.021226649763 116.30961993 180.95260029
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681476565686 0.00000000 0.00000000
N 2 1 0 2.638922558088 115.40423520 0.00000000
C 1 2 3 2.692794475168 127.19889168 357.58891933
C 4 1 2 2.723529265254 111.30537953 2.06559654
C 3 2 1 2.596091039522 122.19704857 1.66564405
N 5 4 1 2.608929991581 131.72632012 180.44700039
C 7 5 4 2.580788435543 106.84548858 179.07309934
N 8 7 5 2.524403630271 112.71679488 359.38890773
H 8 7 5 2.073587700239 121.98521751 179.59543402
O 2 1 3 2.313135736271 123.03066734 181.48386318
O 4 1 2 2.323538508579 121.73740696 181.81515855
H 7 5 4 1.929830353362 124.51452105 358.88449259
C 1 2 3 2.759336111428 117.13253587 179.47923676
H 14 1 2 2.083088461958 107.80128928 359.43191701
H 14 1 2 2.092197827922 110.24109862 120.22585565
H 14 1 2 2.092354635602 109.82682287 238.49044564
H 3 2 1 1.929838688714 116.30961993 180.95260029
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3648
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9598
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.900057916355 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.913e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 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 ... 91559
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5087
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6612427448477547 0.00e+00 1.46e-04 5.17e-03 1.83e-02 0.700 1.4
2 -600.6616479871034926 -4.05e-04 1.37e-04 4.76e-03 1.41e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6619568329243748 -3.09e-04 1.04e-04 3.57e-03 1.02e-02 0.700 1.2
4 -600.6621744675934451 -2.18e-04 2.54e-04 8.53e-03 7.24e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6626821031144345 -5.08e-04 1.24e-05 3.59e-04 2.55e-04 1.2
*** Restarting incremental Fock matrix formation ***
6 -600.6626820898665073 1.32e-08 3.07e-05 1.12e-03 1.44e-04 1.7
7 -600.6626785382235312 3.55e-06 2.40e-05 8.34e-04 4.83e-04 1.3
8 -600.6626825289046110 -3.99e-06 4.77e-06 1.53e-04 1.88e-05 1.4
9 -600.6626824668913969 6.20e-08 3.50e-06 1.18e-04 5.11e-05 1.3
10 -600.6626825360441444 -6.92e-08 1.13e-06 3.52e-05 5.65e-06 1.2
11 -600.6626825347030945 1.34e-09 6.94e-07 2.37e-05 9.00e-06 1.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66268253898704 Eh -16344.86255 eV
Components:
Nuclear Repulsion : 698.90005791635451 Eh 19018.03743 eV
Electronic Energy : -1299.56274045534155 Eh -35362.89998 eV
One Electron Energy: -2204.15415826043272 Eh -59978.08387 eV
Two Electron Energy: 904.59141780509106 Eh 24615.18389 eV
Virial components:
Potential Energy : -1195.80487861181768 Eh -32539.50502 eV
Kinetic Energy : 595.14219607283064 Eh 16194.64247 eV
Virial Ratio : 2.00927591171082
DFT components:
N(Alpha) : 42.999990687104 electrons
N(Beta) : 42.999990687104 electrons
N(Total) : 85.999981374209 electrons
E(X) : -75.949679835842 Eh
E(C) : -2.947589253968 Eh
E(XC) : -78.897269089810 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3410e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3694e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.9371e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5464e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.9951e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6866e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021613470
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684296008789
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297585 0.000142577 -0.000036120
2 C : 0.000324697 -0.000232586 -0.000085750
3 N : 0.000137714 -0.000371527 -0.000060275
4 C : 0.000042476 0.000383408 0.000031412
5 C : -0.000362961 -0.000002225 0.000066607
6 C : -0.000533302 -0.000097197 0.000086467
7 N : -0.000349393 -0.000026117 0.000060982
8 C : -0.000071046 -0.000069213 0.000007330
9 N : -0.000319913 -0.000267737 0.000029721
10 H : -0.000080352 -0.000018840 0.000012262
11 O : 0.000338020 -0.000268174 -0.000091818
12 O : 0.000013082 0.000487554 0.000044611
13 H : -0.000121143 0.000118053 0.000033360
14 C : 0.000389041 0.000269329 -0.000041919
15 H : 0.000089018 0.000021237 -0.000013920
16 H : 0.000072899 0.000077251 -0.000034584
17 H : 0.000084270 0.000070964 0.000022636
18 H : 0.000049309 -0.000216758 -0.000031003
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 ... 0.0014550498
RMS gradient ... 0.0001980072
MAX gradient ... 0.0005333021
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.001483862 0.000851012 0.001954450
2 C : -0.001474295 0.001028184 -0.003202915
3 N : 0.000267192 -0.001662180 0.000562717
4 C : -0.000538772 -0.000757479 -0.000589930
5 C : 0.000018625 0.001424548 0.000885124
6 C : -0.000641849 -0.000705872 0.000745608
7 N : -0.000359074 -0.001361550 -0.000784734
8 C : -0.001159064 -0.000134468 0.001156317
9 N : 0.001368883 0.000697538 -0.001467291
10 H : 0.000011638 0.000541838 0.000184416
11 O : 0.000311590 -0.000115174 0.001041583
12 O : 0.000060078 0.000127178 -0.000044644
13 H : 0.000502914 0.000296176 -0.000211663
14 C : 0.000430960 -0.000214096 -0.000277974
15 H : -0.000295016 0.000174164 -0.000293577
16 H : 0.000252492 -0.000081583 0.000266625
17 H : -0.000471031 -0.000054452 -0.000112918
18 H : 0.000230865 -0.000053784 0.000188806
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000419931 0.0001814079 -0.0000675975
Norm of the Cartesian gradient ... 0.0064499266
RMS gradient ... 0.0008777238
MAX gradient ... 0.0032029154
-------
TIMINGS
-------
Total SCF gradient time .... 9.612 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.266 sec ( 2.8%)
RI-J Coulomb gradient .... 1.726 sec ( 18.0%)
XC gradient .... 7.591 sec ( 79.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.684296009 Eh
Current gradient norm .... 0.006449927 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.997790555
Lowest eigenvalues of augmented Hessian:
-0.000139873 0.006854818 0.013722752 0.016055040 0.016903821
Length of the computed step .... 0.066585114
The final length of the internal step .... 0.066585114
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0069800165
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0078189648 RMS(Int)= 1.4702407538
done
Storing new coordinates .... done
The predicted energy change is .... -0.000070246
Previously predicted energy change .... -0.000177488
Actually observed energy change .... -0.000134014
Ratio of predicted to observed change .... 0.755057853
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001340136 0.0000050000 NO
RMS gradient 0.0003773412 0.0001000000 NO
MAX gradient 0.0009434839 0.0003000000 NO
RMS step 0.0069800165 0.0020000000 NO
MAX step 0.0240315365 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.27
Max(Dihed) 1.38 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4190 0.000242 -0.0005 1.4185
2. B(N 2,C 1) 1.3965 0.000583 -0.0012 1.3953
3. B(C 3,N 0) 1.4250 0.000035 -0.0001 1.4248
4. B(C 4,C 3) 1.4412 -0.000136 0.0001 1.4414
5. B(C 5,C 4) 1.3930 0.000628 -0.0008 1.3922
6. B(C 5,N 2) 1.3738 0.000596 -0.0009 1.3729
7. B(N 6,C 4) 1.3806 -0.000257 0.0005 1.3811
8. B(C 7,N 6) 1.3657 -0.000345 0.0009 1.3665
9. B(N 8,C 7) 1.3359 0.000840 -0.0011 1.3348
10. B(N 8,C 5) 1.3602 -0.000643 0.0013 1.3615
11. B(H 9,C 7) 1.0973 -0.000040 0.0001 1.0974
12. B(O 10,C 1) 1.2241 0.000108 0.0001 1.2241
13. B(O 11,C 3) 1.2296 0.000121 0.0001 1.2296
14. B(H 12,N 6) 1.0212 0.000024 0.0001 1.0213
15. B(C 13,N 0) 1.4602 -0.000129 0.0002 1.4604
16. B(H 14,C 13) 1.1023 -0.000271 0.0006 1.1030
17. B(H 15,C 13) 1.1071 -0.000283 0.0007 1.1079
18. B(H 16,C 13) 1.1072 -0.000197 0.0005 1.1078
19. B(H 17,N 2) 1.0212 0.000054 -0.0001 1.0212
20. A(C 1,N 0,C 13) 117.13 0.000187 -0.01 117.12
21. A(C 3,N 0,C 13) 115.64 0.000436 -0.06 115.58
22. A(C 1,N 0,C 3) 127.20 -0.000629 0.07 127.26
23. A(N 2,C 1,O 10) 121.55 -0.000385 0.06 121.61
24. A(N 0,C 1,N 2) 115.40 0.000860 -0.27 115.13
25. A(N 0,C 1,O 10) 123.03 -0.000498 0.09 123.12
26. A(C 5,N 2,H 17) 121.49 0.000551 -0.08 121.41
27. A(C 1,N 2,H 17) 116.31 0.000186 0.00 116.31
28. A(C 1,N 2,C 5) 122.20 -0.000737 0.08 122.28
29. A(N 0,C 3,C 4) 111.31 0.000346 -0.11 111.20
30. A(C 4,C 3,O 11) 126.96 -0.000091 0.03 126.99
31. A(N 0,C 3,O 11) 121.74 -0.000255 0.08 121.81
32. A(C 3,C 4,N 6) 131.73 0.000028 0.02 131.74
33. A(C 3,C 4,C 5) 123.84 0.000149 -0.02 123.81
34. A(C 5,C 4,N 6) 104.42 -0.000179 0.01 104.43
35. A(N 2,C 5,C 4) 120.02 -0.000007 -0.03 119.98
36. A(C 4,C 5,N 8) 112.06 -0.000216 0.06 112.12
37. A(N 2,C 5,N 8) 127.92 0.000221 -0.00 127.91
38. A(C 7,N 6,H 12) 128.64 0.000265 0.02 128.66
39. A(C 4,N 6,H 12) 124.51 -0.000894 0.26 124.77
40. A(C 4,N 6,C 7) 106.85 0.000628 -0.09 106.76
41. A(N 8,C 7,H 9) 125.30 0.000943 -0.20 125.10
42. A(N 6,C 7,H 9) 121.99 -0.000208 0.08 122.07
43. A(N 6,C 7,N 8) 112.72 -0.000737 0.11 112.83
44. A(C 5,N 8,C 7) 103.95 0.000497 -0.10 103.85
45. A(H 15,C 13,H 16) 107.49 -0.000038 0.04 107.54
46. A(H 14,C 13,H 16) 110.91 0.000399 -0.11 110.79
47. A(N 0,C 13,H 16) 109.83 -0.000577 0.15 109.98
48. A(H 14,C 13,H 15) 110.58 -0.000210 0.04 110.62
49. A(N 0,C 13,H 15) 110.24 0.000397 -0.10 110.14
50. A(N 0,C 13,H 14) 107.80 0.000028 -0.01 107.79
51. D(N 2,C 1,N 0,C 3) -2.41 -0.000608 1.38 -1.03
52. D(N 2,C 1,N 0,C 13) 179.48 -0.000394 0.59 180.07
53. D(O 10,C 1,N 0,C 13) 0.96 0.000635 -0.77 0.20
54. D(O 10,C 1,N 0,C 3) 179.07 0.000420 0.02 179.10
55. D(H 17,N 2,C 1,N 0) -179.05 0.000460 -1.10 -180.15
56. D(C 5,N 2,C 1,N 0) 1.67 0.000499 -1.10 0.57
57. D(C 5,N 2,C 1,O 10) -179.79 -0.000515 0.25 -179.54
58. D(H 17,N 2,C 1,O 10) -0.51 -0.000554 0.25 -0.26
59. D(O 11,C 3,N 0,C 13) -0.05 0.000054 -0.21 -0.26
60. D(O 11,C 3,N 0,C 1) -178.18 0.000269 -0.99 -179.18
61. D(C 4,C 3,N 0,C 1) 2.07 0.000362 -0.86 1.20
62. D(C 4,C 3,N 0,C 13) -179.80 0.000147 -0.08 -179.88
63. D(N 6,C 4,C 3,N 0) -179.55 0.000048 -0.31 -179.86
64. D(C 5,C 4,C 3,O 11) 179.20 0.000067 0.27 179.47
65. D(C 5,C 4,C 3,N 0) -1.07 -0.000033 0.13 -0.94
66. D(N 6,C 4,C 3,O 11) 0.71 0.000148 -0.17 0.55
67. D(N 8,C 5,C 4,N 6) -0.04 0.000037 -0.10 -0.13
68. D(N 2,C 5,C 4,N 6) 179.42 -0.000107 0.41 179.82
69. D(N 2,C 5,C 4,C 3) 0.58 -0.000046 0.07 0.65
70. D(N 8,C 5,N 2,H 17) -0.77 -0.000323 1.05 0.27
71. D(N 8,C 5,N 2,C 1) 178.48 -0.000368 1.04 179.51
72. D(N 8,C 5,C 4,C 3) -178.87 0.000098 -0.43 -179.30
73. D(C 4,C 5,N 2,H 17) 179.87 -0.000151 0.45 180.31
74. D(C 4,C 5,N 2,C 1) -0.88 -0.000195 0.44 -0.44
75. D(H 12,N 6,C 4,C 5) -179.82 0.000056 -0.38 -180.20
76. D(H 12,N 6,C 4,C 3) -1.12 -0.000011 -0.01 -1.12
77. D(C 7,N 6,C 4,C 5) 0.37 0.000246 -0.46 -0.09
78. D(C 7,N 6,C 4,C 3) 179.07 0.000179 -0.09 178.98
79. D(H 9,C 7,N 6,C 4) 179.60 -0.000141 0.23 179.82
80. D(N 8,C 7,N 6,H 12) 179.59 -0.000257 0.65 180.24
81. D(N 8,C 7,N 6,C 4) -0.61 -0.000461 0.87 0.25
82. D(H 9,C 7,N 6,H 12) -0.21 0.000062 0.02 -0.19
83. D(C 5,N 8,C 7,H 9) -179.65 0.000132 -0.30 -179.95
84. D(C 5,N 8,C 7,N 6) 0.57 0.000466 -0.91 -0.34
85. D(C 7,N 8,C 5,C 4) -0.32 -0.000303 0.62 0.31
86. D(C 7,N 8,C 5,N 2) -179.71 -0.000143 0.08 -179.63
87. D(H 16,C 13,N 0,C 1) -121.51 -0.000164 0.15 -121.36
88. D(H 15,C 13,N 0,C 3) -58.10 0.000204 -0.68 -58.78
89. D(H 15,C 13,N 0,C 1) 120.23 -0.000005 0.07 120.29
90. D(H 14,C 13,N 0,C 3) -178.90 0.000208 -0.65 -179.55
91. D(H 14,C 13,N 0,C 1) -0.57 -0.000002 0.09 -0.48
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.987 %)
Internal coordinates : 0.000 s ( 1.096 %)
B/P matrices and projection : 0.001 s (31.396 %)
Hessian update/contruction : 0.000 s (11.842 %)
Making the step : 0.001 s (26.316 %)
Converting the step to Cartesian: 0.000 s ( 2.997 %)
Storing new data : 0.000 s ( 1.425 %)
Checking convergence : 0.000 s ( 1.754 %)
Final printing : 0.001 s (22.149 %)
Total time : 0.003 s
Time for energy+gradient : 25.866 s
Time for complete geometry iter : 25.893 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.530922 0.643288 -0.257949
C 1.698691 -0.753631 -0.439421
N 0.537479 -1.515308 -0.303048
C 0.319595 1.338807 0.023394
C -0.790759 0.427353 0.139911
C -0.682688 -0.950731 -0.025060
N -2.131005 0.639653 0.397660
C -2.735442 -0.585723 0.372150
N -1.880959 -1.579978 0.121681
H -3.811314 -0.708336 0.550455
O 2.778611 -1.270077 -0.695437
O 0.288567 2.561739 0.147658
H -2.552053 1.554005 0.570181
C 2.720702 1.479253 -0.392928
H 3.574172 0.817132 -0.615851
H 2.577474 2.218236 -1.205794
H 2.895143 2.043484 0.544278
H 0.639873 -2.523001 -0.432835
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.893023 1.215638 -0.487453
1 C 6.0000 0 12.011 3.210061 -1.424157 -0.830386
2 N 7.0000 0 14.007 1.015688 -2.863517 -0.572678
3 C 6.0000 0 12.011 0.603946 2.529978 0.044208
4 C 6.0000 0 12.011 -1.494318 0.807580 0.264394
5 C 6.0000 0 12.011 -1.290093 -1.796622 -0.047356
6 N 7.0000 0 14.007 -4.027015 1.208770 0.751469
7 C 6.0000 0 12.011 -5.169237 -1.106856 0.703262
8 N 7.0000 0 14.007 -3.554497 -2.985727 0.229944
9 H 1.0000 0 1.008 -7.202340 -1.338560 1.040209
10 O 8.0000 0 15.999 5.250814 -2.400098 -1.314185
11 O 8.0000 0 15.999 0.545312 4.840985 0.279034
12 H 1.0000 0 1.008 -4.822682 2.936644 1.077487
13 C 6.0000 0 12.011 5.141382 2.795383 -0.742525
14 H 1.0000 0 1.008 6.754207 1.544156 -1.163789
15 H 1.0000 0 1.008 4.870721 4.191859 -2.278620
16 H 1.0000 0 1.008 5.471028 3.861625 1.028537
17 H 1.0000 0 1.008 1.209185 -4.767781 -0.817940
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418612593860 0.00000000 0.00000000
N 2 1 0 1.395407361922 115.25083418 0.00000000
C 1 2 3 1.424856130372 127.33447297 358.96826962
C 4 1 2 1.441252988943 111.23666666 1.18538544
C 3 2 1 1.372891359010 122.33808617 0.57114508
N 5 4 1 1.381218369695 131.71588684 180.14591268
C 7 5 4 1.366580943104 106.73058549 178.97497784
N 8 7 5 1.334698816090 112.84860721 0.27457023
H 8 7 5 1.097418234823 122.05722591 179.82863554
O 2 1 3 1.224127313296 123.12874321 180.12512818
O 4 1 2 1.229620511970 121.79517164 180.80544748
H 7 5 4 1.021315274821 124.69180448 358.93509236
C 1 2 3 1.460353961349 117.09785890 180.05225840
H 14 1 2 1.102954995719 107.78644724 359.50902171
H 14 1 2 1.107863511167 110.14058565 120.27930406
H 14 1 2 1.107764207437 109.97836667 238.63063743
H 3 2 1 1.021163686652 116.28143983 179.85453049
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.680789292526 0.00000000 0.00000000
N 2 1 0 2.636937759290 115.25083418 0.00000000
C 1 2 3 2.692587866642 127.33447297 358.96826962
C 4 1 2 2.723573438798 111.23666666 1.18538544
C 3 2 1 2.594388680155 122.33808617 0.57114508
N 5 4 1 2.610124449865 131.71588684 180.14591268
C 7 5 4 2.582463722303 106.73058549 178.97497784
N 8 7 5 2.522215233679 112.84860721 0.27457023
H 8 7 5 2.073819918186 122.05722591 179.82863554
O 2 1 3 2.313265375182 123.12874321 180.12512818
O 4 1 2 2.323646016275 121.79517164 180.80544748
H 7 5 4 1.930006165802 124.69180448 358.93509236
C 1 2 3 2.759669045537 117.09785890 180.05225840
H 14 1 2 2.084282879948 107.78644724 359.50902171
H 14 1 2 2.093558629869 110.14058565 120.27930406
H 14 1 2 2.093370973016 109.97836667 238.63063743
H 3 2 1 1.929719705678 116.28143983 179.85453049
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3648
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9600
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.946443139984 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.910e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 91549
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6625688760478852 0.00e+00 6.58e-05 1.19e-03 3.74e-03 0.700 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -600.6626194146311946 -5.05e-05 1.99e-04 3.85e-03 2.85e-03 1.2
*** Restarting incremental Fock matrix formation ***
3 -600.6627472102144338 -1.28e-04 3.69e-05 7.60e-04 1.30e-04 1.6
4 -600.6627484164883981 -1.21e-06 1.66e-05 3.83e-04 1.00e-04 1.1
5 -600.6627482533741613 1.63e-07 1.32e-05 2.49e-04 1.40e-04 1.1
6 -600.6627486947789976 -4.41e-07 7.96e-06 1.51e-04 3.44e-05 1.3
7 -600.6627486128185183 8.20e-08 5.62e-06 1.14e-04 6.16e-05 1.2
8 -600.6627487570932544 -1.44e-07 3.28e-06 6.98e-05 1.56e-05 1.2
9 -600.6627487418021474 1.53e-08 2.23e-06 5.95e-05 2.27e-05 1.2
10 -600.6627487660911129 -2.43e-08 1.85e-06 4.36e-05 8.63e-06 1.2
11 -600.6627487576580506 8.43e-09 1.19e-06 2.77e-05 1.57e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66274876862315 Eh -16344.86435 eV
Components:
Nuclear Repulsion : 698.94644313998367 Eh 19019.29964 eV
Electronic Energy : -1299.60919190860682 Eh -35364.16399 eV
One Electron Energy: -2204.24416254422385 Eh -59980.53301 eV
Two Electron Energy: 904.63497063561704 Eh 24616.36902 eV
Virial components:
Potential Energy : -1195.80654591145094 Eh -32539.55039 eV
Kinetic Energy : 595.14379714282791 Eh 16194.68604 eV
Virial Ratio : 2.00927330781618
DFT components:
N(Alpha) : 42.999993276264 electrons
N(Beta) : 42.999993276264 electrons
N(Total) : 85.999986552528 electrons
E(X) : -75.949819500493 Eh
E(C) : -2.947632160470 Eh
E(XC) : -78.897451660962 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.4331e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7721e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1927e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8483e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5741e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4864e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021615427
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684364195423
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000296877 0.000141976 -0.000037167
2 C : 0.000324851 -0.000232927 -0.000083144
3 N : 0.000137699 -0.000370562 -0.000060249
4 C : 0.000042612 0.000383141 0.000031199
5 C : -0.000365101 -0.000003412 0.000066274
6 C : -0.000543738 -0.000093607 0.000087859
7 N : -0.000347906 -0.000027070 0.000060779
8 C : -0.000059663 -0.000069257 0.000004328
9 N : -0.000319884 -0.000268625 0.000030235
10 H : -0.000080041 -0.000018910 0.000012030
11 O : 0.000338180 -0.000268553 -0.000090238
12 O : 0.000013467 0.000487577 0.000045593
13 H : -0.000121284 0.000117926 0.000034314
14 C : 0.000389004 0.000269512 -0.000042642
15 H : 0.000088999 0.000021298 -0.000013842
16 H : 0.000073219 0.000077131 -0.000035122
17 H : 0.000083804 0.000071102 0.000022089
18 H : 0.000048904 -0.000216741 -0.000032297
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 ... 0.0014581252
RMS gradient ... 0.0001984257
MAX gradient ... 0.0005437381
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000344152 0.000136862 0.000822663
2 C : -0.000749804 0.000305892 -0.000108478
3 N : -0.000009065 -0.000206608 0.000061392
4 C : -0.000310401 -0.000476772 -0.001109705
5 C : 0.000590607 0.000559311 0.000398596
6 C : -0.000217292 -0.000127924 -0.000246950
7 N : -0.000095615 -0.000384447 0.000400013
8 C : -0.000439815 -0.000694780 -0.000984392
9 N : 0.000289762 0.000185546 0.000634396
10 H : -0.000009233 0.000242278 0.000047865
11 O : 0.000235550 -0.000153837 -0.000084748
12 O : -0.000031117 0.000315662 0.000262969
13 H : 0.000333119 0.000325693 0.000133507
14 C : -0.000001010 -0.000286171 -0.000110315
15 H : 0.000042673 -0.000081510 -0.000161664
16 H : 0.000018106 0.000159004 -0.000094288
17 H : -0.000142036 0.000108382 0.000153381
18 H : 0.000151420 0.000073417 -0.000014245
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000418922 0.0001862194 -0.0000709761
Norm of the Cartesian gradient ... 0.0027037704
RMS gradient ... 0.0003679365
MAX gradient ... 0.0011097047
-------
TIMINGS
-------
Total SCF gradient time .... 9.829 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.320 sec ( 3.3%)
RI-J Coulomb gradient .... 1.708 sec ( 17.4%)
XC gradient .... 7.765 sec ( 79.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.684364195 Eh
Current gradient norm .... 0.002703770 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999552494
Lowest eigenvalues of augmented Hessian:
-0.000023710 0.006854178 0.011769446 0.016046423 0.017044930
Length of the computed step .... 0.029926796
The final length of the internal step .... 0.029926796
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0031371807
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0024393273 RMS(Int)= 0.0031325999
done
Storing new coordinates .... done
The predicted energy change is .... -0.000011865
Previously predicted energy change .... -0.000070246
Actually observed energy change .... -0.000068187
Ratio of predicted to observed change .... 0.970678246
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000681866 0.0000050000 NO
RMS gradient 0.0001617278 0.0001000000 NO
MAX gradient 0.0005016784 0.0003000000 NO
RMS step 0.0031371807 0.0020000000 NO
MAX step 0.0114771705 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.09
Max(Dihed) 0.66 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4186 -0.000059 -0.0000 1.4186
2. B(N 2,C 1) 1.3954 -0.000143 0.0000 1.3954
3. B(C 3,N 0) 1.4249 -0.000140 0.0001 1.4250
4. B(C 4,C 3) 1.4413 -0.000285 0.0003 1.4416
5. B(C 5,C 4) 1.3921 0.000137 -0.0002 1.3919
6. B(C 5,N 2) 1.3729 -0.000080 -0.0000 1.3729
7. B(N 6,C 4) 1.3812 -0.000062 0.0002 1.3814
8. B(C 7,N 6) 1.3666 0.000350 -0.0002 1.3664
9. B(N 8,C 7) 1.3347 -0.000071 -0.0001 1.3346
10. B(N 8,C 5) 1.3614 -0.000033 0.0003 1.3617
11. B(H 9,C 7) 1.0974 -0.000010 0.0000 1.0975
12. B(O 10,C 1) 1.2241 0.000290 -0.0001 1.2240
13. B(O 11,C 3) 1.2296 0.000341 -0.0002 1.2294
14. B(H 12,N 6) 1.0213 0.000176 -0.0002 1.0211
15. B(C 13,N 0) 1.4604 -0.000104 0.0002 1.4605
16. B(H 14,C 13) 1.1030 0.000114 -0.0001 1.1029
17. B(H 15,C 13) 1.1079 0.000172 -0.0002 1.1077
18. B(H 16,C 13) 1.1078 0.000164 -0.0002 1.1076
19. B(H 17,N 2) 1.0212 -0.000056 0.0001 1.0212
20. A(C 1,N 0,C 13) 117.10 0.000041 -0.00 117.10
21. A(C 3,N 0,C 13) 115.56 0.000137 -0.02 115.53
22. A(C 1,N 0,C 3) 127.33 -0.000180 0.03 127.36
23. A(N 2,C 1,O 10) 121.62 -0.000189 0.05 121.67
24. A(N 0,C 1,N 2) 115.25 0.000294 -0.07 115.18
25. A(N 0,C 1,O 10) 123.13 -0.000105 0.04 123.17
26. A(C 5,N 2,H 17) 121.38 0.000229 -0.05 121.32
27. A(C 1,N 2,H 17) 116.28 -0.000081 0.02 116.30
28. A(C 1,N 2,C 5) 122.34 -0.000148 0.04 122.38
29. A(N 0,C 3,C 4) 111.24 -0.000033 -0.02 111.22
30. A(C 4,C 3,O 11) 126.97 -0.000058 0.01 126.98
31. A(N 0,C 3,O 11) 121.80 0.000090 -0.00 121.79
32. A(C 3,C 4,N 6) 131.72 -0.000040 0.01 131.72
33. A(C 3,C 4,C 5) 123.82 0.000223 -0.04 123.79
34. A(C 5,C 4,N 6) 104.45 -0.000184 0.03 104.48
35. A(N 2,C 5,C 4) 120.00 -0.000159 0.02 120.03
36. A(C 4,C 5,N 8) 112.11 0.000117 -0.01 112.10
37. A(N 2,C 5,N 8) 127.88 0.000042 -0.01 127.87
38. A(C 7,N 6,H 12) 128.58 0.000315 -0.09 128.49
39. A(C 4,N 6,H 12) 124.69 -0.000502 0.09 124.78
40. A(C 4,N 6,C 7) 106.73 0.000186 -0.05 106.68
41. A(N 8,C 7,H 9) 125.09 0.000361 -0.09 125.01
42. A(N 6,C 7,H 9) 122.06 -0.000147 0.04 122.09
43. A(N 6,C 7,N 8) 112.85 -0.000216 0.04 112.89
44. A(C 5,N 8,C 7) 103.85 0.000094 -0.03 103.83
45. A(H 15,C 13,H 16) 107.54 -0.000006 0.01 107.55
46. A(H 14,C 13,H 16) 110.79 0.000162 -0.06 110.73
47. A(N 0,C 13,H 16) 109.98 -0.000201 0.06 110.04
48. A(H 14,C 13,H 15) 110.62 -0.000045 0.02 110.64
49. A(N 0,C 13,H 15) 110.14 0.000099 -0.03 110.11
50. A(N 0,C 13,H 14) 107.79 -0.000009 -0.00 107.78
51. D(N 2,C 1,N 0,C 3) -1.03 -0.000129 0.57 -0.46
52. D(N 2,C 1,N 0,C 13) -179.95 0.000001 -0.01 -179.96
53. D(O 10,C 1,N 0,C 13) 0.18 0.000044 -0.14 0.04
54. D(O 10,C 1,N 0,C 3) 179.09 -0.000087 0.45 179.54
55. D(H 17,N 2,C 1,N 0) 179.85 0.000036 -0.23 179.63
56. D(C 5,N 2,C 1,N 0) 0.57 0.000040 -0.25 0.32
57. D(C 5,N 2,C 1,O 10) -179.55 -0.000001 -0.13 -179.68
58. D(H 17,N 2,C 1,O 10) -0.27 -0.000006 -0.10 -0.37
59. D(O 11,C 3,N 0,C 13) -0.26 -0.000170 0.44 0.17
60. D(O 11,C 3,N 0,C 1) -179.19 -0.000040 -0.14 -179.34
61. D(C 4,C 3,N 0,C 1) 1.19 0.000175 -0.66 0.53
62. D(C 4,C 3,N 0,C 13) -179.88 0.000045 -0.08 -179.96
63. D(N 6,C 4,C 3,N 0) -179.85 -0.000095 0.15 -179.70
64. D(C 5,C 4,C 3,O 11) 179.44 0.000076 -0.08 179.36
65. D(C 5,C 4,C 3,N 0) -0.96 -0.000152 0.47 -0.49
66. D(N 6,C 4,C 3,O 11) 0.55 0.000133 -0.40 0.15
67. D(N 8,C 5,C 4,N 6) -0.14 0.000007 0.01 -0.13
68. D(N 2,C 5,C 4,N 6) 179.81 0.000043 0.04 179.85
69. D(N 2,C 5,C 4,C 3) 0.66 0.000087 -0.21 0.45
70. D(N 8,C 5,N 2,H 17) 0.26 0.000028 0.10 0.36
71. D(N 8,C 5,N 2,C 1) 179.51 0.000021 0.13 179.64
72. D(N 8,C 5,C 4,C 3) -179.28 0.000051 -0.24 -179.53
73. D(C 4,C 5,N 2,H 17) -179.68 -0.000014 0.07 -179.61
74. D(C 4,C 5,N 2,C 1) -0.43 -0.000021 0.09 -0.34
75. D(H 12,N 6,C 4,C 5) 179.88 -0.000051 -0.09 179.79
76. D(H 12,N 6,C 4,C 3) -1.06 -0.000097 0.18 -0.88
77. D(C 7,N 6,C 4,C 5) -0.08 -0.000215 0.15 0.08
78. D(C 7,N 6,C 4,C 3) 178.97 -0.000261 0.43 179.40
79. D(H 9,C 7,N 6,C 4) 179.83 0.000058 0.05 179.88
80. D(N 8,C 7,N 6,H 12) -179.68 0.000197 -0.10 -179.78
81. D(N 8,C 7,N 6,C 4) 0.27 0.000369 -0.27 0.00
82. D(H 9,C 7,N 6,H 12) -0.13 -0.000114 0.23 0.10
83. D(C 5,N 8,C 7,H 9) -179.88 -0.000026 -0.05 -179.94
84. D(C 5,N 8,C 7,N 6) -0.35 -0.000351 0.27 -0.08
85. D(C 7,N 8,C 5,C 4) 0.29 0.000206 -0.17 0.12
86. D(C 7,N 8,C 5,N 2) -179.65 0.000167 -0.20 -179.85
87. D(H 16,C 13,N 0,C 1) -121.37 -0.000079 0.13 -121.24
88. D(H 15,C 13,N 0,C 3) -58.77 0.000110 -0.46 -59.22
89. D(H 15,C 13,N 0,C 1) 120.28 -0.000009 0.09 120.37
90. D(H 14,C 13,N 0,C 3) -179.54 0.000112 -0.46 -179.99
91. D(H 14,C 13,N 0,C 1) -0.49 -0.000007 0.09 -0.40
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.867 %)
Internal coordinates : 0.000 s ( 1.007 %)
B/P matrices and projection : 0.001 s (27.252 %)
Hessian update/contruction : 0.000 s ( 9.485 %)
Making the step : 0.001 s (38.444 %)
Converting the step to Cartesian: 0.000 s ( 2.574 %)
Storing new data : 0.000 s ( 1.315 %)
Checking convergence : 0.000 s ( 1.763 %)
Final printing : 0.001 s (17.264 %)
Total time : 0.004 s
Time for energy+gradient : 26.045 s
Time for complete geometry iter : 26.076 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.530486 0.643246 -0.260936
C 1.699494 -0.754028 -0.438755
N 0.537319 -1.514644 -0.304255
C 0.320268 1.338722 0.026186
C -0.791384 0.427788 0.138266
C -0.682841 -0.950002 -0.026632
N -2.131711 0.640233 0.396429
C -2.734768 -0.585678 0.374515
N -1.881229 -1.579652 0.120330
H -3.810450 -0.709706 0.553204
O 2.779675 -1.270812 -0.692256
O 0.289527 2.561622 0.149002
H -2.554154 1.553539 0.569918
C 2.720660 1.479327 -0.393494
H 3.574712 0.817102 -0.613380
H 2.579069 2.217134 -1.207476
H 2.893770 2.044390 0.543234
H 0.638566 -2.522417 -0.434850
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.892199 1.215558 -0.493098
1 C 6.0000 0 12.011 3.211577 -1.424906 -0.829127
2 N 7.0000 0 14.007 1.015386 -2.862262 -0.574959
3 C 6.0000 0 12.011 0.605220 2.529817 0.049484
4 C 6.0000 0 12.011 -1.495498 0.808402 0.261285
5 C 6.0000 0 12.011 -1.290383 -1.795244 -0.050327
6 N 7.0000 0 14.007 -4.028349 1.209865 0.749141
7 C 6.0000 0 12.011 -5.167963 -1.106770 0.707730
8 N 7.0000 0 14.007 -3.555008 -2.985109 0.227390
9 H 1.0000 0 1.008 -7.200707 -1.341150 1.045403
10 O 8.0000 0 15.999 5.252825 -2.401487 -1.308174
11 O 8.0000 0 15.999 0.547127 4.840765 0.281573
12 H 1.0000 0 1.008 -4.826651 2.935764 1.076988
13 C 6.0000 0 12.011 5.141303 2.795522 -0.743595
14 H 1.0000 0 1.008 6.755226 1.544099 -1.159121
15 H 1.0000 0 1.008 4.873734 4.189776 -2.281799
16 H 1.0000 0 1.008 5.468434 3.863337 1.026564
17 H 1.0000 0 1.008 1.206714 -4.766678 -0.821748
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418645745007 0.00000000 0.00000000
N 2 1 0 1.395448593906 115.18600400 0.00000000
C 1 2 3 1.425044591031 127.38111645 359.55150574
C 4 1 2 1.441572959631 111.23294692 0.52231754
C 3 2 1 1.372838448398 122.37901009 0.32205477
N 5 4 1 1.381396939647 131.72540826 180.28537648
C 7 5 4 1.366387713076 106.69360010 179.39757978
N 8 7 5 1.334587503684 112.89209996 0.00000000
H 8 7 5 1.097453596087 122.09876322 179.86280957
O 2 1 3 1.223977526033 123.15829080 179.99708644
O 4 1 2 1.229436801902 121.78989564 180.65224116
H 7 5 4 1.021119492937 124.79977941 359.15019767
C 1 2 3 1.460520064125 117.08889869 180.03509452
H 14 1 2 1.102857618562 107.78306189 359.59387642
H 14 1 2 1.107688880032 110.11034859 120.36326025
H 14 1 2 1.107575237887 110.03902283 238.75460935
H 3 2 1 1.021231516055 116.29493915 179.62335261
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.680851939116 0.00000000 0.00000000
N 2 1 0 2.637015676448 115.18600400 0.00000000
C 1 2 3 2.692944005675 127.38111645 359.55150574
C 4 1 2 2.724178095770 111.23294692 0.52231754
C 3 2 1 2.594288693589 122.37901009 0.32205477
N 5 4 1 2.610461898171 131.72540826 180.28537648
C 7 5 4 2.582098570469 106.69360010 179.39757978
N 8 7 5 2.522004883716 112.89209996 0.00000000
H 8 7 5 2.073886741291 122.09876322 179.86280957
O 2 1 3 2.312982318277 123.15829080 179.99708644
O 4 1 2 2.323298854559 121.78989564 180.65224116
H 7 5 4 1.929636191660 124.79977941 359.15019767
C 1 2 3 2.759982934293 117.08889869 180.03509452
H 14 1 2 2.084098863791 107.78306189 359.59387642
H 14 1 2 2.093228624850 110.11034859 120.36326025
H 14 1 2 2.093013872319 110.03902283 238.75460935
H 3 2 1 1.929847884673 116.29493915 179.62335261
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3648
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9599
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.928419501232 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.910e-04
Time for diagonalization ... 0.005 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 ... 0.006 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 ... 91551
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 0.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------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 -600.6627342214679857 0.00e+00 1.90e-04 5.05e-03 1.44e-04 1.6
*** Restarting incremental Fock matrix formation ***
2 -600.6627619696577085 -2.77e-05 5.40e-05 1.40e-03 1.28e-04 1.5
3 -600.6627633534579900 -1.38e-06 3.58e-05 7.52e-04 1.45e-04 1.2
4 -600.6627622581455626 1.10e-06 3.24e-05 7.61e-04 2.18e-04 1.0
5 -600.6627639595634491 -1.70e-06 8.48e-06 2.14e-04 3.22e-05 1.1
6 -600.6627637682578325 1.91e-07 6.62e-06 1.62e-04 8.05e-05 1.2
7 -600.6627640012476377 -2.33e-07 1.80e-06 4.71e-05 6.78e-06 1.3
8 -600.6627639912672976 9.98e-09 1.25e-06 3.22e-05 1.89e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66276400395611 Eh -16344.86477 eV
Components:
Nuclear Repulsion : 698.92841950123182 Eh 19018.80919 eV
Electronic Energy : -1299.59118350518793 Eh -35363.67396 eV
One Electron Energy: -2204.20844254384156 Eh -59979.56102 eV
Two Electron Energy: 904.61725903865374 Eh 24615.88707 eV
Virial components:
Potential Energy : -1195.80741336249321 Eh -32539.57400 eV
Kinetic Energy : 595.14464935853709 Eh 16194.70923 eV
Virial Ratio : 2.00927188818948
DFT components:
N(Alpha) : 42.999994039297 electrons
N(Beta) : 42.999994039297 electrons
N(Total) : 85.999988078595 electrons
E(X) : -75.950006407835 Eh
E(C) : -2.947631921835 Eh
E(XC) : -78.897638329669 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9803e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2249e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2532e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4253e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8851e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8894e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 11 sec
Finished LeanSCF after 11.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021614213
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684378216457
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.9 sec)
XC gradient ... done ( 7.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000296641 0.000141867 -0.000037916
2 C : 0.000325044 -0.000233047 -0.000082797
3 N : 0.000137686 -0.000370367 -0.000060656
4 C : 0.000042809 0.000383022 0.000031915
5 C : -0.000366531 -0.000004174 0.000066326
6 C : -0.000544992 -0.000093546 0.000088356
7 N : -0.000347966 -0.000026770 0.000060263
8 C : -0.000057084 -0.000068719 0.000003783
9 N : -0.000319856 -0.000268523 0.000029838
10 H : -0.000079882 -0.000018935 0.000012153
11 O : 0.000338225 -0.000268655 -0.000089601
12 O : 0.000013741 0.000487556 0.000046029
13 H : -0.000121480 0.000117871 0.000034431
14 C : 0.000388947 0.000269514 -0.000042610
15 H : 0.000089039 0.000021273 -0.000013837
16 H : 0.000073290 0.000077119 -0.000035295
17 H : 0.000083644 0.000071207 0.000022046
18 H : 0.000048725 -0.000216693 -0.000032428
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 ... 0.0014587507
RMS gradient ... 0.0001985108
MAX gradient ... 0.0005449924
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000022501 0.000009538 0.000107028
2 C : -0.000305208 0.000079160 0.000016647
3 N : -0.000055988 0.000066705 0.000121827
4 C : 0.000028416 -0.000233090 0.000158975
5 C : 0.000340567 0.000125362 0.000169378
6 C : -0.000040131 0.000027894 -0.000191320
7 N : -0.000308615 -0.000050311 -0.000011838
8 C : -0.000005090 -0.000481854 -0.000300151
9 N : -0.000055389 0.000103896 0.000231897
10 H : -0.000008465 0.000129923 0.000028307
11 O : 0.000140157 -0.000097769 -0.000071482
12 O : -0.000101022 0.000171889 -0.000183868
13 H : 0.000247746 0.000146560 0.000070328
14 C : 0.000041937 -0.000118007 -0.000012100
15 H : 0.000009750 -0.000035202 -0.000064158
16 H : -0.000017662 0.000067757 -0.000023331
17 H : -0.000041041 0.000054549 0.000042336
18 H : 0.000107538 0.000033001 -0.000088477
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000418181 0.0001856388 -0.0000696278
Norm of the Cartesian gradient ... 0.0010811620
RMS gradient ... 0.0001471275
MAX gradient ... 0.0004818541
-------
TIMINGS
-------
Total SCF gradient time .... 9.937 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.317 sec ( 3.2%)
RI-J Coulomb gradient .... 1.942 sec ( 19.5%)
XC gradient .... 7.641 sec ( 76.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.684378216 Eh
Current gradient norm .... 0.001081162 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999612354
Lowest eigenvalues of augmented Hessian:
-0.000010149 0.006822450 0.008909282 0.016048052 0.017110169
Length of the computed step .... 0.027852154
The final length of the internal step .... 0.027852154
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0029196991
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0040991591 RMS(Int)= 1.3164316784
done
Storing new coordinates .... done
The predicted energy change is .... -0.000005078
Previously predicted energy change .... -0.000011865
Actually observed energy change .... -0.000014021
Ratio of predicted to observed change .... 1.181666015
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000140210 0.0000050000 NO
RMS gradient 0.0000788083 0.0001000000 YES
MAX gradient 0.0002832764 0.0003000000 YES
RMS step 0.0029196991 0.0020000000 NO
MAX step 0.0110782818 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.11
Max(Dihed) 0.63 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4186 -0.000045 0.0001 1.4187
2. B(N 2,C 1) 1.3954 -0.000114 0.0001 1.3956
3. B(C 3,N 0) 1.4250 -0.000059 0.0001 1.4252
4. B(C 4,C 3) 1.4416 -0.000118 0.0003 1.4419
5. B(C 5,C 4) 1.3919 -0.000026 -0.0001 1.3918
6. B(C 5,N 2) 1.3728 -0.000060 0.0000 1.3729
7. B(N 6,C 4) 1.3814 0.000036 0.0000 1.3814
8. B(C 7,N 6) 1.3664 0.000193 -0.0003 1.3661
9. B(N 8,C 7) 1.3346 -0.000132 0.0001 1.3347
10. B(N 8,C 5) 1.3617 0.000082 0.0001 1.3618
11. B(H 9,C 7) 1.0975 -0.000002 0.0000 1.0975
12. B(O 10,C 1) 1.2240 0.000180 -0.0002 1.2238
13. B(O 11,C 3) 1.2294 0.000155 -0.0002 1.2293
14. B(H 12,N 6) 1.0211 0.000040 -0.0001 1.0210
15. B(C 13,N 0) 1.4605 -0.000018 0.0001 1.4606
16. B(H 14,C 13) 1.1029 0.000041 -0.0001 1.1028
17. B(H 15,C 13) 1.1077 0.000064 -0.0002 1.1075
18. B(H 16,C 13) 1.1076 0.000059 -0.0002 1.1074
19. B(H 17,N 2) 1.0212 -0.000011 0.0000 1.0213
20. A(C 1,N 0,C 13) 117.09 0.000010 -0.00 117.09
21. A(C 3,N 0,C 13) 115.53 0.000048 -0.02 115.51
22. A(C 1,N 0,C 3) 127.38 -0.000058 0.03 127.41
23. A(N 2,C 1,O 10) 121.66 -0.000066 0.02 121.68
24. A(N 0,C 1,N 2) 115.19 0.000068 -0.04 115.14
25. A(N 0,C 1,O 10) 123.16 -0.000003 0.01 123.17
26. A(C 5,N 2,H 17) 121.32 0.000114 -0.05 121.28
27. A(C 1,N 2,H 17) 116.29 -0.000126 0.04 116.34
28. A(C 1,N 2,C 5) 122.38 0.000011 0.00 122.38
29. A(N 0,C 3,C 4) 111.23 -0.000029 0.00 111.24
30. A(C 4,C 3,O 11) 126.98 -0.000056 0.01 126.99
31. A(N 0,C 3,O 11) 121.79 0.000085 -0.01 121.78
32. A(C 3,C 4,N 6) 131.73 -0.000045 0.01 131.74
33. A(C 3,C 4,C 5) 123.79 0.000110 -0.03 123.76
34. A(C 5,C 4,N 6) 104.48 -0.000065 0.02 104.50
35. A(N 2,C 5,C 4) 120.03 -0.000101 0.02 120.05
36. A(C 4,C 5,N 8) 112.11 0.000056 -0.01 112.10
37. A(N 2,C 5,N 8) 127.87 0.000045 -0.01 127.86
38. A(C 7,N 6,H 12) 128.51 0.000250 -0.07 128.44
39. A(C 4,N 6,H 12) 124.80 -0.000283 0.11 124.91
40. A(C 4,N 6,C 7) 106.69 0.000033 -0.02 106.68
41. A(N 8,C 7,H 9) 125.01 0.000160 -0.08 124.93
42. A(N 6,C 7,H 9) 122.10 -0.000112 0.06 122.16
43. A(N 6,C 7,N 8) 112.89 -0.000047 0.02 112.91
44. A(C 5,N 8,C 7) 103.83 0.000023 -0.01 103.82
45. A(H 15,C 13,H 16) 107.56 -0.000017 0.02 107.58
46. A(H 14,C 13,H 16) 110.73 0.000060 -0.05 110.68
47. A(N 0,C 13,H 16) 110.04 -0.000039 0.04 110.08
48. A(H 14,C 13,H 15) 110.64 0.000001 0.01 110.64
49. A(N 0,C 13,H 15) 110.11 0.000003 -0.02 110.09
50. A(N 0,C 13,H 14) 107.78 -0.000009 -0.00 107.78
51. D(N 2,C 1,N 0,C 3) -0.45 0.000003 0.36 -0.09
52. D(N 2,C 1,N 0,C 13) -179.96 0.000050 -0.12 -180.08
53. D(O 10,C 1,N 0,C 13) 0.03 0.000017 -0.20 -0.17
54. D(O 10,C 1,N 0,C 3) 179.55 -0.000030 0.27 179.82
55. D(H 17,N 2,C 1,N 0) 179.62 -0.000039 -0.06 179.56
56. D(C 5,N 2,C 1,N 0) 0.32 0.000018 -0.27 0.05
57. D(C 5,N 2,C 1,O 10) -179.68 0.000051 -0.18 -179.86
58. D(H 17,N 2,C 1,O 10) -0.37 -0.000006 0.02 -0.35
59. D(O 11,C 3,N 0,C 13) 0.18 0.000076 -0.17 0.01
60. D(O 11,C 3,N 0,C 1) -179.35 0.000122 -0.63 -179.98
61. D(C 4,C 3,N 0,C 1) 0.52 -0.000010 -0.31 0.22
62. D(C 4,C 3,N 0,C 13) -179.95 -0.000056 0.16 -179.79
63. D(N 6,C 4,C 3,N 0) -179.71 0.000069 -0.24 -179.96
64. D(C 5,C 4,C 3,O 11) 179.36 -0.000145 0.55 179.90
65. D(C 5,C 4,C 3,N 0) -0.51 -0.000005 0.19 -0.31
66. D(N 6,C 4,C 3,O 11) 0.15 -0.000071 0.11 0.26
67. D(N 8,C 5,C 4,N 6) -0.13 -0.000040 0.15 0.02
68. D(N 2,C 5,C 4,N 6) 179.84 -0.000033 0.18 180.02
69. D(N 2,C 5,C 4,C 3) 0.45 0.000024 -0.16 0.29
70. D(N 8,C 5,N 2,H 17) 0.36 0.000038 0.02 0.37
71. D(N 8,C 5,N 2,C 1) 179.62 -0.000023 0.22 179.84
72. D(N 8,C 5,C 4,C 3) -179.52 0.000017 -0.19 -179.71
73. D(C 4,C 5,N 2,H 17) -179.61 0.000030 -0.01 -179.62
74. D(C 4,C 5,N 2,C 1) -0.34 -0.000031 0.19 -0.15
75. D(H 12,N 6,C 4,C 5) 179.83 -0.000012 0.06 179.89
76. D(H 12,N 6,C 4,C 3) -0.85 -0.000075 0.44 -0.41
77. D(C 7,N 6,C 4,C 5) 0.08 -0.000016 0.01 0.08
78. D(C 7,N 6,C 4,C 3) 179.40 -0.000079 0.38 179.78
79. D(H 9,C 7,N 6,C 4) 179.86 -0.000011 0.10 179.96
80. D(N 8,C 7,N 6,H 12) -179.74 0.000068 -0.27 -180.01
81. D(N 8,C 7,N 6,C 4) -0.00 0.000070 -0.17 -0.17
82. D(H 9,C 7,N 6,H 12) 0.12 -0.000013 -0.00 0.12
83. D(C 5,N 8,C 7,H 9) -179.93 -0.000008 -0.01 -179.95
84. D(C 5,N 8,C 7,N 6) -0.07 -0.000091 0.25 0.18
85. D(C 7,N 8,C 5,C 4) 0.12 0.000080 -0.25 -0.13
86. D(C 7,N 8,C 5,N 2) -179.84 0.000072 -0.28 -180.12
87. D(H 16,C 13,N 0,C 1) -121.25 -0.000037 0.07 -121.17
88. D(H 15,C 13,N 0,C 3) -59.21 0.000048 -0.40 -59.61
89. D(H 15,C 13,N 0,C 1) 120.36 0.000007 0.03 120.39
90. D(H 14,C 13,N 0,C 3) -179.98 0.000050 -0.39 -180.37
91. D(H 14,C 13,N 0,C 1) -0.41 0.000009 0.03 -0.37
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.002 %)
Internal coordinates : 0.000 s ( 1.124 %)
B/P matrices and projection : 0.001 s (31.764 %)
Hessian update/contruction : 0.000 s (12.785 %)
Making the step : 0.001 s (26.693 %)
Converting the step to Cartesian: 0.000 s ( 3.523 %)
Storing new data : 0.000 s ( 1.549 %)
Checking convergence : 0.000 s ( 1.822 %)
Final printing : 0.001 s (19.739 %)
Total time : 0.003 s
Time for energy+gradient : 22.820 s
Time for complete geometry iter : 22.855 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.529789 0.643550 -0.265423
C 1.699860 -0.754171 -0.439412
N 0.536887 -1.514203 -0.307038
C 0.319782 1.339235 0.022710
C -0.792529 0.428527 0.133504
C -0.683272 -0.949326 -0.029579
N -2.132062 0.640609 0.396171
C -2.733881 -0.585659 0.378502
N -1.881312 -1.579314 0.119396
H -3.808954 -0.711332 0.559776
O 2.780572 -1.271176 -0.689416
O 0.290910 2.561239 0.153081
H -2.556136 1.553187 0.568716
C 2.720786 1.479365 -0.393111
H 3.575840 0.816756 -0.607362
H 2.583318 2.215557 -1.209034
H 2.889995 2.045647 0.543382
H 0.637414 -2.522326 -0.435816
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.890883 1.216133 -0.501577
1 C 6.0000 0 12.011 3.212270 -1.425177 -0.830369
2 N 7.0000 0 14.007 1.014569 -2.861430 -0.580217
3 C 6.0000 0 12.011 0.604300 2.530788 0.042916
4 C 6.0000 0 12.011 -1.497663 0.809800 0.252286
5 C 6.0000 0 12.011 -1.291196 -1.793967 -0.055896
6 N 7.0000 0 14.007 -4.029013 1.210575 0.748654
7 C 6.0000 0 12.011 -5.166287 -1.106735 0.715266
8 N 7.0000 0 14.007 -3.555164 -2.984471 0.225627
9 H 1.0000 0 1.008 -7.197879 -1.344223 1.057823
10 O 8.0000 0 15.999 5.254520 -2.402175 -1.302808
11 O 8.0000 0 15.999 0.549740 4.840041 0.289282
12 H 1.0000 0 1.008 -4.830396 2.935099 1.074717
13 C 6.0000 0 12.011 5.141540 2.795594 -0.742872
14 H 1.0000 0 1.008 6.757359 1.543445 -1.147747
15 H 1.0000 0 1.008 4.881764 4.186797 -2.284743
16 H 1.0000 0 1.008 5.461300 3.865713 1.026843
17 H 1.0000 0 1.008 1.204539 -4.766505 -0.823573
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418739218443 0.00000000 0.00000000
N 2 1 0 1.395592835683 115.15068845 0.00000000
C 1 2 3 1.425172430433 127.40751476 359.90436951
C 4 1 2 1.441839210924 111.23502827 0.21367231
C 3 2 1 1.372900302329 122.39172445 0.05002280
N 5 4 1 1.381419669325 131.73621151 180.04587600
C 7 5 4 1.366100603778 106.67313915 179.77781108
N 8 7 5 1.334676091606 112.91644130 359.82791334
H 8 7 5 1.097467394354 122.15440213 179.94918544
O 2 1 3 1.223819770320 123.16847936 179.91079775
O 4 1 2 1.229277880407 121.77840052 180.01543133
H 7 5 4 1.020985030462 124.89819241 359.60417375
C 1 2 3 1.460603493626 117.08381109 179.91430129
H 14 1 2 1.102756598954 107.78228876 359.62288273
H 14 1 2 1.107522973128 110.09471108 120.38893703
H 14 1 2 1.107396368719 110.07729953 238.82463266
H 3 2 1 1.021273733049 116.33343153 179.55328404
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681028578312 0.00000000 0.00000000
N 2 1 0 2.637288253903 115.15068845 0.00000000
C 1 2 3 2.693185587133 127.40751476 359.90436951
C 4 1 2 2.724681237796 111.23502827 0.21367231
C 3 2 1 2.594405580580 122.39172445 0.05002280
N 5 4 1 2.610504851036 131.73621151 180.04587600
C 7 5 4 2.581556012524 106.67313915 179.77781108
N 8 7 5 2.522172290627 112.91644130 359.82791334
H 8 7 5 2.073912816237 122.15440213 179.94918544
O 2 1 3 2.312684203184 123.16847936 179.91079775
O 4 1 2 2.322998536457 121.77840052 180.01543133
H 7 5 4 1.929382094407 124.89819241 359.60417375
C 1 2 3 2.760140593202 117.08381109 179.91430129
H 14 1 2 2.083907964398 107.78228876 359.62288273
H 14 1 2 2.092915106239 110.09471108 120.38893703
H 14 1 2 2.092675858579 110.07729953 238.82463266
H 3 2 1 1.929927663230 116.33343153 179.55328404
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3648
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9598
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.913671665670 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.911e-04
Time for diagonalization ... 0.006 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 ... 0.007 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 ... 91552
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------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 -600.6626997226920821 0.00e+00 1.12e-04 3.01e-03 3.05e-04 1.5
*** Restarting incremental Fock matrix formation ***
2 -600.6627631212708138 -6.34e-05 4.50e-05 1.15e-03 2.79e-04 1.4
3 -600.6627676959436712 -4.57e-06 2.65e-05 7.16e-04 1.18e-04 1.1
4 -600.6627656070116927 2.09e-06 2.10e-05 4.97e-04 2.97e-04 1.0
5 -600.6627681320836700 -2.53e-06 8.28e-06 2.18e-04 2.73e-05 1.0
6 -600.6627679828394548 1.49e-07 5.57e-06 1.75e-04 7.28e-05 1.2
7 -600.6627681662904479 -1.83e-07 2.78e-06 8.93e-05 7.52e-06 1.3
8 -600.6627681571632138 9.13e-09 1.49e-06 3.90e-05 1.73e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66276817043661 Eh -16344.86488 eV
Components:
Nuclear Repulsion : 698.91367166567045 Eh 19018.40788 eV
Electronic Energy : -1299.57643983610706 Eh -35363.27276 eV
One Electron Energy: -2204.17954882231743 Eh -59978.77479 eV
Two Electron Energy: 904.60310898621049 Eh 24615.50202 eV
Virial components:
Potential Energy : -1195.80795471642659 Eh -32539.58873 eV
Kinetic Energy : 595.14518654598999 Eh 16194.72385 eV
Virial Ratio : 2.00927098420550
DFT components:
N(Alpha) : 42.999996035921 electrons
N(Beta) : 42.999996035921 electrons
N(Total) : 85.999992071842 electrons
E(X) : -75.950151968752 Eh
E(C) : -2.947632327975 Eh
E(XC) : -78.897784296727 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.1272e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9014e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4885e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2273e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7317e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9916e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 11 sec
Finished LeanSCF after 11.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021613151
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684381321363
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 8.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000296433 0.000141897 -0.000038891
2 C : 0.000325189 -0.000233123 -0.000082610
3 N : 0.000137568 -0.000370254 -0.000061715
4 C : 0.000042745 0.000383094 0.000031245
5 C : -0.000367852 -0.000004805 0.000066104
6 C : -0.000545450 -0.000093692 0.000088963
7 N : -0.000348035 -0.000026481 0.000060144
8 C : -0.000055395 -0.000068183 0.000003218
9 N : -0.000319777 -0.000268369 0.000029737
10 H : -0.000079728 -0.000018972 0.000012445
11 O : 0.000338346 -0.000268730 -0.000088803
12 O : 0.000014099 0.000487445 0.000047072
13 H : -0.000121675 0.000117810 0.000034402
14 C : 0.000388962 0.000269452 -0.000042187
15 H : 0.000089101 0.000021226 -0.000013664
16 H : 0.000073489 0.000077070 -0.000035411
17 H : 0.000083382 0.000071323 0.000022098
18 H : 0.000048598 -0.000216709 -0.000032148
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 ... 0.0014591597
RMS gradient ... 0.0001985665
MAX gradient ... 0.0005454504
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000066316 -0.000026881 -0.000037493
2 C : 0.000077533 -0.000077351 0.000231554
3 N : -0.000044876 0.000089997 0.000143513
4 C : -0.000012266 0.000110216 -0.000492253
5 C : 0.000044241 -0.000164658 0.000231232
6 C : 0.000058430 0.000051275 0.000111722
7 N : -0.000342292 0.000082234 -0.000146214
8 C : 0.000254479 -0.000100273 0.000324690
9 N : -0.000189310 0.000059799 -0.000357997
10 H : -0.000000991 0.000013463 0.000011950
11 O : 0.000012834 -0.000005715 -0.000091418
12 O : -0.000006971 -0.000046302 0.000168407
13 H : 0.000137592 0.000008780 -0.000025971
14 C : 0.000055898 0.000031782 0.000021473
15 H : -0.000021600 0.000015012 0.000037562
16 H : -0.000052980 -0.000023097 0.000038829
17 H : 0.000051884 -0.000013458 -0.000054235
18 H : 0.000044711 -0.000004822 -0.000115352
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000410484 0.0001865011 -0.0000711384
Norm of the Cartesian gradient ... 0.0010214921
RMS gradient ... 0.0001390075
MAX gradient ... 0.0004922532
-------
TIMINGS
-------
Total SCF gradient time .... 11.078 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.349 sec ( 3.1%)
RI-J Coulomb gradient .... 2.174 sec ( 19.6%)
XC gradient .... 8.520 sec ( 76.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
Number of internal coordinates .... 91
Current Energy .... -600.684381321 Eh
Current gradient norm .... 0.001021492 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999931734
Lowest eigenvalues of augmented Hessian:
-0.000004155 0.006153230 0.008261815 0.015935089 0.016080260
Length of the computed step .... 0.011685330
The final length of the internal step .... 0.011685330
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012249554
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0010647558 RMS(Int)= 0.6584906170
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002078
Previously predicted energy change .... -0.000005078
Actually observed energy change .... -0.000003105
Ratio of predicted to observed change .... 0.611387799
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000031049 0.0000050000 YES
RMS gradient 0.0000570563 0.0001000000 YES
MAX gradient 0.0001699400 0.0003000000 YES
RMS step 0.0012249554 0.0020000000 YES
MAX step 0.0039290420 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.03
Max(Dihed) 0.23 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) 1.4187 0.000002 0.0000 1.4188
2. B(N 2,C 1) 1.3956 -0.000005 0.0000 1.3956
3. B(C 3,N 0) 1.4252 -0.000002 -0.0000 1.4252
4. B(C 4,C 3) 1.4418 0.000035 0.0000 1.4418
5. B(C 5,C 4) 1.3918 -0.000080 0.0001 1.3918
6. B(C 5,N 2) 1.3729 0.000023 0.0000 1.3729
7. B(N 6,C 4) 1.3814 0.000050 -0.0001 1.3813
8. B(C 7,N 6) 1.3661 -0.000028 -0.0001 1.3660
9. B(N 8,C 7) 1.3347 -0.000057 0.0001 1.3348
10. B(N 8,C 5) 1.3618 0.000053 -0.0001 1.3617
11. B(H 9,C 7) 1.0975 0.000001 -0.0000 1.0975
12. B(O 10,C 1) 1.2238 0.000033 -0.0000 1.2238
13. B(O 11,C 3) 1.2293 -0.000028 -0.0000 1.2293
14. B(H 12,N 6) 1.0210 -0.000054 0.0000 1.0210
15. B(C 13,N 0) 1.4606 0.000030 -0.0000 1.4606
16. B(H 14,C 13) 1.1028 -0.000034 0.0000 1.1028
17. B(H 15,C 13) 1.1075 -0.000038 0.0000 1.1076
18. B(H 16,C 13) 1.1074 -0.000043 0.0000 1.1074
19. B(H 17,N 2) 1.0213 0.000024 -0.0000 1.0213
20. A(C 1,N 0,C 13) 117.08 -0.000002 0.00 117.08
21. A(C 3,N 0,C 13) 115.51 -0.000003 0.00 115.51
22. A(C 1,N 0,C 3) 127.41 0.000004 -0.00 127.41
23. A(N 2,C 1,O 10) 121.68 0.000022 0.00 121.68
24. A(N 0,C 1,N 2) 115.15 -0.000044 0.00 115.15
25. A(N 0,C 1,O 10) 123.17 0.000022 -0.00 123.17
26. A(C 5,N 2,H 17) 121.27 0.000035 -0.02 121.26
27. A(C 1,N 2,H 17) 116.33 -0.000087 0.02 116.35
28. A(C 1,N 2,C 5) 122.39 0.000051 -0.00 122.39
29. A(N 0,C 3,C 4) 111.24 0.000009 -0.00 111.23
30. A(C 4,C 3,O 11) 126.99 -0.000050 0.01 126.99
31. A(N 0,C 3,O 11) 121.78 0.000040 -0.00 121.77
32. A(C 3,C 4,N 6) 131.74 -0.000052 0.01 131.74
33. A(C 3,C 4,C 5) 123.76 0.000001 -0.00 123.76
34. A(C 5,C 4,N 6) 104.50 0.000051 -0.00 104.50
35. A(N 2,C 5,C 4) 120.05 -0.000021 0.01 120.06
36. A(C 4,C 5,N 8) 112.09 -0.000029 0.00 112.09
37. A(N 2,C 5,N 8) 127.85 0.000050 -0.01 127.85
38. A(C 7,N 6,H 12) 128.43 0.000159 -0.02 128.40
39. A(C 4,N 6,H 12) 124.90 -0.000090 0.03 124.93
40. A(C 4,N 6,C 7) 106.67 -0.000069 0.01 106.68
41. A(N 8,C 7,H 9) 124.93 -0.000015 -0.02 124.91
42. A(N 6,C 7,H 9) 122.15 -0.000043 0.02 122.17
43. A(N 6,C 7,N 8) 112.92 0.000058 -0.00 112.91
44. A(C 5,N 8,C 7) 103.82 -0.000012 -0.00 103.82
45. A(H 15,C 13,H 16) 107.58 -0.000007 0.01 107.59
46. A(H 14,C 13,H 16) 110.68 -0.000046 -0.00 110.67
47. A(N 0,C 13,H 16) 110.08 0.000094 -0.01 110.07
48. A(H 14,C 13,H 15) 110.64 0.000047 -0.01 110.63
49. A(N 0,C 13,H 15) 110.09 -0.000084 0.01 110.10
50. A(N 0,C 13,H 14) 107.78 -0.000003 0.00 107.78
51. D(N 2,C 1,N 0,C 3) -0.10 0.000023 0.04 -0.05
52. D(N 2,C 1,N 0,C 13) 179.91 0.000025 -0.04 179.87
53. D(O 10,C 1,N 0,C 13) -0.17 -0.000065 0.06 -0.11
54. D(O 10,C 1,N 0,C 3) 179.82 -0.000068 0.15 179.96
55. D(H 17,N 2,C 1,N 0) 179.55 -0.000092 0.16 179.71
56. D(C 5,N 2,C 1,N 0) 0.05 -0.000061 0.05 0.10
57. D(C 5,N 2,C 1,O 10) -179.86 0.000028 -0.06 -179.92
58. D(H 17,N 2,C 1,O 10) -0.36 -0.000003 0.06 -0.30
59. D(O 11,C 3,N 0,C 13) 0.01 -0.000087 0.12 0.13
60. D(O 11,C 3,N 0,C 1) -179.98 -0.000085 0.04 -179.94
61. D(C 4,C 3,N 0,C 1) 0.21 0.000048 -0.16 0.05
62. D(C 4,C 3,N 0,C 13) -179.80 0.000045 -0.08 -179.88
63. D(N 6,C 4,C 3,N 0) -179.95 -0.000047 0.04 -179.92
64. D(C 5,C 4,C 3,O 11) 179.90 0.000052 -0.01 179.89
65. D(C 5,C 4,C 3,N 0) -0.31 -0.000089 0.21 -0.10
66. D(N 6,C 4,C 3,O 11) 0.26 0.000093 -0.18 0.08
67. D(N 8,C 5,C 4,N 6) 0.03 0.000058 -0.06 -0.03
68. D(N 2,C 5,C 4,N 6) -179.98 0.000027 -0.01 -179.98
69. D(N 2,C 5,C 4,C 3) 0.30 0.000059 -0.14 0.16
70. D(N 8,C 5,N 2,H 17) 0.37 0.000020 -0.05 0.32
71. D(N 8,C 5,N 2,C 1) 179.85 -0.000013 0.06 179.91
72. D(N 8,C 5,C 4,C 3) -179.70 0.000090 -0.19 -179.89
73. D(C 4,C 5,N 2,H 17) -179.63 0.000056 -0.11 -179.74
74. D(C 4,C 5,N 2,C 1) -0.15 0.000024 0.00 -0.15
75. D(H 12,N 6,C 4,C 5) 179.91 -0.000003 0.08 179.98
76. D(H 12,N 6,C 4,C 3) -0.40 -0.000038 0.23 -0.17
77. D(C 7,N 6,C 4,C 5) 0.08 0.000046 -0.04 0.04
78. D(C 7,N 6,C 4,C 3) 179.78 0.000010 0.11 179.89
79. D(H 9,C 7,N 6,C 4) 179.95 -0.000012 0.02 179.97
80. D(N 8,C 7,N 6,H 12) -179.99 -0.000089 -0.02 -180.01
81. D(N 8,C 7,N 6,C 4) -0.17 -0.000140 0.13 -0.05
82. D(H 9,C 7,N 6,H 12) 0.13 0.000040 -0.13 0.00
83. D(C 5,N 8,C 7,H 9) -179.94 0.000037 -0.05 -180.00
84. D(C 5,N 8,C 7,N 6) 0.18 0.000170 -0.16 0.02
85. D(C 7,N 8,C 5,C 4) -0.13 -0.000138 0.13 0.01
86. D(C 7,N 8,C 5,N 2) 179.88 -0.000104 0.08 179.96
87. D(H 16,C 13,N 0,C 1) -121.18 0.000004 -0.01 -121.18
88. D(H 15,C 13,N 0,C 3) -59.60 0.000009 -0.09 -59.70
89. D(H 15,C 13,N 0,C 1) 120.39 0.000007 -0.02 120.37
90. D(H 14,C 13,N 0,C 3) 179.63 0.000004 -0.09 179.54
91. D(H 14,C 13,N 0,C 1) -0.38 0.000002 -0.01 -0.39
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.949 %)
Internal coordinates : 0.000 s ( 1.132 %)
B/P matrices and projection : 0.001 s (29.651 %)
Hessian update/contruction : 0.000 s (11.047 %)
Making the step : 0.001 s (28.856 %)
Converting the step to Cartesian: 0.000 s ( 3.550 %)
Storing new data : 0.000 s ( 2.081 %)
Checking convergence : 0.000 s ( 1.989 %)
Final printing : 0.001 s (20.685 %)
Total time : 0.003 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 12 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.529724 0.643632 -0.265852
C 1.699643 -0.754039 -0.440578
N 0.536794 -1.514182 -0.307519
C 0.320140 1.339146 0.024482
C -0.792607 0.428692 0.133124
C -0.683245 -0.949243 -0.029665
N -2.132031 0.640651 0.396089
C -2.733905 -0.585532 0.378040
N -1.880869 -1.579441 0.121067
H -3.808961 -0.711549 0.559150
O 2.780461 -1.271040 -0.689946
O 0.291372 2.561178 0.154529
H -2.556850 1.553173 0.567286
C 2.720749 1.479385 -0.393351
H 3.575774 0.816768 -0.607859
H 2.583466 2.215869 -1.209081
H 2.890024 2.045227 0.543429
H 0.637331 -2.522532 -0.434301
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387
1 C 6.0000 0 12.011 3.211860 -1.424926 -0.832571
2 N 7.0000 0 14.007 1.014394 -2.861388 -0.581126
3 C 6.0000 0 12.011 0.604978 2.530619 0.046265
4 C 6.0000 0 12.011 -1.497809 0.810110 0.251569
5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056058
6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500
7 C 6.0000 0 12.011 -5.166331 -1.106495 0.714393
8 N 7.0000 0 14.007 -3.554328 -2.984710 0.228784
9 H 1.0000 0 1.008 -7.197893 -1.344632 1.056641
10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809
11 O 8.0000 0 15.999 0.550613 4.839925 0.292018
12 H 1.0000 0 1.008 -4.831747 2.935072 1.072015
13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326
14 H 1.0000 0 1.008 6.757233 1.543469 -1.148686
15 H 1.0000 0 1.008 4.882043 4.187385 -2.284832
16 H 1.0000 0 1.008 5.461354 3.864919 1.026931
17 H 1.0000 0 1.008 1.204382 -4.766895 -0.820709
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418761405330 0.00000000 0.00000000
N 2 1 0 1.395614424354 115.15293888 0.00000000
C 1 2 3 1.425175410698 127.40911887 359.94870060
C 4 1 2 1.441851410592 111.23499371 0.05355897
C 3 2 1 1.372900171552 122.38557674 0.09561022
N 5 4 1 1.381352641556 131.74191773 180.08066528
C 7 5 4 1.366053718299 106.67677552 179.88628517
N 8 7 5 1.334750421138 112.91455350 359.95607282
H 8 7 5 1.097463657714 122.17350352 179.96532999
O 2 1 3 1.223782099359 123.16496990 180.01264160
O 4 1 2 1.229269001357 121.77342111 180.05714747
H 7 5 4 1.021017530503 124.92493991 359.84199704
C 1 2 3 1.460575420124 117.08345800 179.87504861
H 14 1 2 1.102787774376 107.78271163 359.60912174
H 14 1 2 1.107551806773 110.10341613 120.37115953
H 14 1 2 1.107424179858 110.07040331 238.81827867
H 3 2 1 1.021250306727 116.35447878 179.70994843
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681070505451 0.00000000 0.00000000
N 2 1 0 2.637329050579 115.15293888 0.00000000
C 1 2 3 2.693191219018 127.40911887 359.94870060
C 4 1 2 2.724704291827 111.23499371 0.05355897
C 3 2 1 2.594405333446 122.38557674 0.09561022
N 5 4 1 2.610378186909 131.74191773 180.08066528
C 7 5 4 2.581467411810 106.67677552 179.88628517
N 8 7 5 2.522312753086 112.91455350 359.95607282
H 8 7 5 2.073905755011 122.17350352 179.96532999
O 2 1 3 2.312613015384 123.16496990 180.01264160
O 4 1 2 2.322981757483 121.77342111 180.05714747
H 7 5 4 1.929443510584 124.92493991 359.84199704
C 1 2 3 2.760087541971 117.08345800 179.87504861
H 14 1 2 2.083966877407 107.78271163 359.60912174
H 14 1 2 2.092969593930 110.10341613 120.37115953
H 14 1 2 2.092728414014 110.07040331 238.81827867
H 3 2 1 1.929883393898 116.35447878 179.70994843
---------------------
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 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
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 ... 654
# of shells in Aux-J ... 210
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 = 90
=> 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 ... 4095
Shell pairs after pre-screening ... 3648
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9598
la=0 lb=0: 1037 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 430 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.39
MB left = 4087.61
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915924310810 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.910e-04
Time for diagonalization ... 0.005 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 ... 0.006 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 ... 91552
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 654
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 198
Nuclear Repulsion ENuc .... 698.9159243108 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 ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.2 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -600.6627651771127603 0.00e+00 7.95e-05 2.13e-03 7.46e-05 1.7
*** Restarting incremental Fock matrix formation ***
2 -600.6627701471350065 -4.97e-06 2.33e-05 6.39e-04 6.25e-05 1.6
3 -600.6627705014202547 -3.54e-07 4.05e-06 1.25e-04 2.35e-05 1.2
4 -600.6627704631985125 3.82e-08 3.13e-06 8.42e-05 5.89e-05 1.2
5 -600.6627705117052756 -4.85e-08 1.76e-06 4.55e-05 8.00e-06 1.1
6 -600.6627705030566631 8.65e-09 1.24e-06 3.42e-05 1.86e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66277051513498 Eh -16344.86494 eV
Components:
Nuclear Repulsion : 698.91592431080971 Eh 19018.46918 eV
Electronic Energy : -1299.57869482594469 Eh -35363.33412 eV
One Electron Energy: -2204.18421169793828 Eh -59978.90167 eV
Two Electron Energy: 904.60551687199347 Eh 24615.56755 eV
Virial components:
Potential Energy : -1195.80796196121628 Eh -32539.58893 eV
Kinetic Energy : 595.14519144608141 Eh 16194.72398 eV
Virial Ratio : 2.00927097983544
DFT components:
N(Alpha) : 42.999995761516 electrons
N(Beta) : 42.999995761516 electrons
N(Total) : 85.999991523032 electrons
E(X) : -75.950162136852 Eh
E(C) : -2.947635831920 Eh
E(XC) : -78.897797968771 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.6486e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4151e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2412e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.6016e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8612e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5825e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.737708 -509.8789
1 2.0000 -18.734656 -509.7959
2 2.0000 -14.082880 -383.2146
3 2.0000 -14.058977 -382.5642
4 2.0000 -14.053994 -382.4286
5 2.0000 -14.005006 -381.0956
6 2.0000 -10.032560 -272.9998
7 2.0000 -10.007717 -272.3238
8 2.0000 -9.981274 -271.6043
9 2.0000 -9.978716 -271.5347
10 2.0000 -9.944604 -270.6064
11 2.0000 -9.928652 -270.1723
12 2.0000 -0.974636 -26.5212
13 2.0000 -0.954170 -25.9643
14 2.0000 -0.940154 -25.5829
15 2.0000 -0.877704 -23.8836
16 2.0000 -0.844427 -22.9780
17 2.0000 -0.811977 -22.0950
18 2.0000 -0.708384 -19.2761
19 2.0000 -0.653967 -17.7953
20 2.0000 -0.603686 -16.4271
21 2.0000 -0.591715 -16.1014
22 2.0000 -0.581023 -15.8104
23 2.0000 -0.550381 -14.9766
24 2.0000 -0.516413 -14.0523
25 2.0000 -0.473156 -12.8752
26 2.0000 -0.447263 -12.1707
27 2.0000 -0.439393 -11.9565
28 2.0000 -0.416195 -11.3252
29 2.0000 -0.411164 -11.1883
30 2.0000 -0.406783 -11.0691
31 2.0000 -0.377413 -10.2699
32 2.0000 -0.377014 -10.2591
33 2.0000 -0.370653 -10.0860
34 2.0000 -0.344343 -9.3701
35 2.0000 -0.344165 -9.3652
36 2.0000 -0.309705 -8.4275
37 2.0000 -0.263184 -7.1616
38 2.0000 -0.262496 -7.1429
39 2.0000 -0.243871 -6.6361
40 2.0000 -0.235827 -6.4172
41 2.0000 -0.217799 -5.9266
42 2.0000 -0.204165 -5.5556
43 0.0000 -0.069165 -1.8821
44 0.0000 -0.017645 -0.4801
45 0.0000 -0.008559 -0.2329
46 0.0000 0.017998 0.4898
47 0.0000 0.040885 1.1125
48 0.0000 0.059072 1.6074
49 0.0000 0.067053 1.8246
50 0.0000 0.085294 2.3210
51 0.0000 0.107081 2.9138
52 0.0000 0.112470 3.0605
53 0.0000 0.125604 3.4179
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.338178
1 C : 0.182446
2 N : -0.075634
3 C : 0.174875
4 C : -0.097771
5 C : 0.032391
6 N : -0.044727
7 C : 0.117500
8 N : -0.134188
9 H : 0.036007
10 O : -0.206259
11 O : -0.193805
12 H : 0.141863
13 C : 0.100638
14 H : 0.063145
15 H : 0.047239
16 H : 0.047285
17 H : 0.147174
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.484503 s : 3.484503
pz : 1.557167 p : 3.830174
px : 1.172279
py : 1.100728
dz2 : 0.002440 d : 0.023501
dxz : 0.003576
dyz : 0.003806
dx2y2 : 0.007707
dxy : 0.005972
1 C s : 2.983742 s : 2.983742
pz : 0.919995 p : 2.707606
px : 0.866098
py : 0.921513
dz2 : 0.009039 d : 0.126207
dxz : 0.023786
dyz : 0.016230
dx2y2 : 0.040680
dxy : 0.036471
2 N s : 3.352977 s : 3.352977
pz : 1.579832 p : 3.703889
px : 1.061924
py : 1.062133
dz2 : 0.002271 d : 0.018769
dxz : 0.004402
dyz : 0.001388
dx2y2 : 0.005531
dxy : 0.005176
3 C s : 2.982134 s : 2.982134
pz : 0.901268 p : 2.733936
px : 0.944088
py : 0.888580
dz2 : 0.006814 d : 0.109055
dxz : 0.009059
dyz : 0.024850
dx2y2 : 0.021321
dxy : 0.047011
4 C s : 3.110426 s : 3.110426
pz : 1.146057 p : 2.937726
px : 0.859851
py : 0.931818
dz2 : 0.005214 d : 0.049619
dxz : 0.010322
dyz : 0.005923
dx2y2 : 0.016262
dxy : 0.011898
5 C s : 3.021937 s : 3.021937
pz : 1.015426 p : 2.868528
px : 0.838810
py : 1.014293
dz2 : 0.006367 d : 0.077143
dxz : 0.016783
dyz : 0.009717
dx2y2 : 0.024014
dxy : 0.020262
6 N s : 3.364993 s : 3.364993
pz : 1.500383 p : 3.656151
px : 1.126834
py : 1.028934
dz2 : 0.002259 d : 0.023583
dxz : 0.005493
dyz : 0.002875
dx2y2 : 0.006502
dxy : 0.006454
7 C s : 3.109848 s : 3.109848
pz : 1.007411 p : 2.705130
px : 0.876802
py : 0.820916
dz2 : 0.005130 d : 0.067523
dxz : 0.005923
dyz : 0.014059
dx2y2 : 0.024575
dxy : 0.017836
8 N s : 3.534392 s : 3.534392
pz : 1.192777 p : 3.570631
px : 0.981879
py : 1.395975
dz2 : 0.003460 d : 0.029164
dxz : 0.003888
dyz : 0.005737
dx2y2 : 0.005652
dxy : 0.010429
9 H s : 0.942162 s : 0.942162
pz : 0.005398 p : 0.021831
px : 0.014467
py : 0.001966
10 O s : 3.740875 s : 3.740875
pz : 1.449958 p : 4.448049
px : 1.368310
py : 1.629780
dz2 : 0.002163 d : 0.017336
dxz : 0.004492
dyz : 0.001191
dx2y2 : 0.004443
dxy : 0.005047
11 O s : 3.721199 s : 3.721199
pz : 1.423779 p : 4.455688
px : 1.717708
py : 1.314201
dz2 : 0.001969 d : 0.016918
dxz : 0.000071
dyz : 0.005242
dx2y2 : 0.005796
dxy : 0.003839
12 H s : 0.815047 s : 0.815047
pz : 0.011150 p : 0.043090
px : 0.009527
py : 0.022413
13 C s : 3.000256 s : 3.000256
pz : 1.043755 p : 2.864675
px : 0.880545
py : 0.940374
dz2 : 0.005614 d : 0.034431
dxz : 0.004506
dyz : 0.008675
dx2y2 : 0.004609
dxy : 0.011028
14 H s : 0.912904 s : 0.912904
pz : 0.005466 p : 0.023951
px : 0.009139
py : 0.009345
15 H s : 0.930314 s : 0.930314
pz : 0.010072 p : 0.022446
px : 0.003715
py : 0.008659
16 H s : 0.930263 s : 0.930263
pz : 0.011368 p : 0.022452
px : 0.004021
py : 0.007063
17 H s : 0.810105 s : 0.810105
pz : 0.011116 p : 0.042721
px : 0.006358
py : 0.025246
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.036282
1 C : 0.065560
2 N : 0.037524
3 C : 0.037489
4 C : -0.102719
5 C : 0.001402
6 N : 0.104522
7 C : 0.034214
8 N : -0.124722
9 H : 0.029567
10 O : -0.196160
11 O : -0.190350
12 H : 0.105637
13 C : 0.019216
14 H : 0.037579
15 H : 0.035583
16 H : 0.035581
17 H : 0.106359
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.109857 s : 3.109857
pz : 1.503270 p : 3.867312
px : 1.193590
py : 1.170452
dz2 : 0.005612 d : 0.059114
dxz : 0.006726
dyz : 0.007201
dx2y2 : 0.021136
dxy : 0.018439
1 C s : 2.812650 s : 2.812650
pz : 0.919163 p : 2.833717
px : 0.973492
py : 0.941063
dz2 : 0.019411 d : 0.288073
dxz : 0.047351
dyz : 0.033585
dx2y2 : 0.098179
dxy : 0.089548
2 N s : 3.049261 s : 3.049261
pz : 1.527204 p : 3.859908
px : 1.167342
py : 1.165363
dz2 : 0.005001 d : 0.053307
dxz : 0.009100
dyz : 0.002871
dx2y2 : 0.018936
dxy : 0.017399
3 C s : 2.832848 s : 2.832848
pz : 0.899960 p : 2.870458
px : 0.962070
py : 1.008428
dz2 : 0.016100 d : 0.259205
dxz : 0.019268
dyz : 0.049202
dx2y2 : 0.056211
dxy : 0.118424
4 C s : 2.845615 s : 2.845615
pz : 1.123607 p : 3.125911
px : 0.953196
py : 1.049107
dz2 : 0.012487 d : 0.131193
dxz : 0.021830
dyz : 0.012697
dx2y2 : 0.050881
dxy : 0.033298
5 C s : 2.822174 s : 2.822174
pz : 1.003817 p : 2.993294
px : 0.952234
py : 1.037243
dz2 : 0.014020 d : 0.183130
dxz : 0.032941
dyz : 0.021017
dx2y2 : 0.062985
dxy : 0.052167
6 N s : 3.043988 s : 3.043988
pz : 1.447220 p : 3.790306
px : 1.181653
py : 1.161433
dz2 : 0.004420 d : 0.061184
dxz : 0.011281
dyz : 0.005514
dx2y2 : 0.020523
dxy : 0.019446
7 C s : 2.862579 s : 2.862579
pz : 1.003876 p : 2.948019
px : 1.015745
py : 0.928398
dz2 : 0.010958 d : 0.155188
dxz : 0.009469
dyz : 0.029584
dx2y2 : 0.057466
dxy : 0.047711
8 N s : 3.251873 s : 3.251873
pz : 1.199031 p : 3.812578
px : 1.120525
py : 1.493021
dz2 : 0.006941 d : 0.060272
dxz : 0.008763
dyz : 0.007236
dx2y2 : 0.011603
dxy : 0.025729
9 H s : 0.901534 s : 0.901534
pz : 0.016291 p : 0.068899
px : 0.044239
py : 0.008368
10 O s : 3.554123 s : 3.554123
pz : 1.458163 p : 4.611510
px : 1.483863
py : 1.669484
dz2 : 0.004171 d : 0.030527
dxz : 0.006660
dyz : 0.001737
dx2y2 : 0.008029
dxy : 0.009929
11 O s : 3.557385 s : 3.557385
pz : 1.430047 p : 4.603263
px : 1.736145
py : 1.437070
dz2 : 0.004190 d : 0.029702
dxz : 0.000094
dyz : 0.007126
dx2y2 : 0.012426
dxy : 0.005866
12 H s : 0.775183 s : 0.775183
pz : 0.032915 p : 0.119179
px : 0.025601
py : 0.060664
13 C s : 2.843961 s : 2.843961
pz : 1.087087 p : 3.047961
px : 0.947244
py : 1.013631
dz2 : 0.014410 d : 0.088862
dxz : 0.010017
dyz : 0.024689
dx2y2 : 0.010438
dxy : 0.029309
14 H s : 0.890787 s : 0.890787
pz : 0.013957 p : 0.071633
px : 0.029615
py : 0.028061
15 H s : 0.899643 s : 0.899643
pz : 0.028535 p : 0.064774
px : 0.011115
py : 0.025124
16 H s : 0.899573 s : 0.899573
pz : 0.033753 p : 0.064845
px : 0.011530
py : 0.019562
17 H s : 0.773287 s : 0.773287
pz : 0.035103 p : 0.120354
px : 0.015927
py : 0.069324
*****************************
* 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 7.3382 7.0000 -0.3382 3.1829 3.1829 0.0000
1 C 5.8176 6.0000 0.1824 4.3059 4.3059 0.0000
2 N 7.0756 7.0000 -0.0756 3.2800 3.2800 0.0000
3 C 5.8251 6.0000 0.1749 4.2019 4.2019 0.0000
4 C 6.0978 6.0000 -0.0978 3.7663 3.7663 -0.0000
5 C 5.9676 6.0000 0.0324 4.1001 4.1001 0.0000
6 N 7.0447 7.0000 -0.0447 3.5006 3.5006 -0.0000
7 C 5.8825 6.0000 0.1175 3.9672 3.9672 0.0000
8 N 7.1342 7.0000 -0.1342 3.1346 3.1346 0.0000
9 H 0.9640 1.0000 0.0360 0.9962 0.9962 -0.0000
10 O 8.2063 8.0000 -0.2063 2.3286 2.3286 0.0000
11 O 8.1938 8.0000 -0.1938 2.3657 2.3657 -0.0000
12 H 0.8581 1.0000 0.1419 0.9985 0.9985 0.0000
13 C 5.8994 6.0000 0.1006 3.9065 3.9065 -0.0000
14 H 0.9369 1.0000 0.0631 1.0315 1.0315 0.0000
15 H 0.9528 1.0000 0.0472 0.9988 0.9988 0.0000
16 H 0.9527 1.0000 0.0473 0.9992 0.9992 0.0000
17 H 0.8528 1.0000 0.1472 1.0123 1.0123 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0295 B( 0-N , 3-C ) : 1.0037 B( 0-N , 13-C ) : 0.9622
B( 1-C , 2-N ) : 1.0897 B( 1-C , 10-O ) : 2.0636 B( 2-N , 5-C ) : 1.1420
B( 2-N , 17-H ) : 0.8992 B( 3-C , 4-C ) : 1.0176 B( 3-C , 11-O ) : 2.1193
B( 4-C , 5-C ) : 1.3195 B( 4-C , 6-N ) : 1.2011 B( 5-C , 8-N ) : 1.4459
B( 6-N , 7-C ) : 1.2636 B( 6-N , 12-H ) : 0.9162 B( 7-C , 8-N ) : 1.5359
B( 7-C , 9-H ) : 0.9691 B( 13-C , 14-H ) : 0.9447 B( 13-C , 15-H ) : 0.9655
B( 13-C , 16-H ) : 0.9651
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 9 sec
Total time .... 9.313 sec
Sum of individual times .... 8.095 sec ( 86.9%)
SCF preparation .... 0.083 sec ( 0.9%)
Fock matrix formation .... 7.921 sec ( 85.1%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 3.270 sec ( 41.3% of F)
XC integration .... 5.782 sec ( 73.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.182 sec ( 37.7% of XC)
Density eval. .... 1.420 sec ( 24.6% of XC)
XC-Functional eval. .... 0.347 sec ( 6.0% of XC)
XC-Potential eval. .... 1.606 sec ( 27.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.005 sec ( 0.1%)
Total Energy calculation .... 0.001 sec ( 0.0%)
Population analysis .... 0.029 sec ( 0.3%)
Orbital Transformation .... 0.007 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.009 sec ( 0.1%)
SOSCF solution .... 0.039 sec ( 0.4%)
Finished LeanSCF after 9.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021613161
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684383676337
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 18
Number of basis functions ... 198
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 ... 0.359493 0.116394 -0.157858
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 : -600.6627705151349801 Eh
Basis : AO
X Y Z
Electronic contribution: -3.393978680 -2.671166422 0.336567596
Nuclear contribution : 2.069528218 2.846172230 -0.079125824
-----------------------------------------
Total Dipole Moment : -1.324450463 0.175005807 0.257441772
-----------------------------------------
Magnitude (a.u.) : 1.360541189
Magnitude (Debye) : 3.458220873
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.056897 0.029458 0.019481
Rotational constants in MHz : 1705.717124 883.138099 584.037910
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.298765 0.405317 0.000057
x,y,z [Debye]: 3.301198 1.030234 0.000145
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 12.5 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.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 ... 327.832 sec (= 5.464 min)
Startup calculation ... 14.747 sec (= 0.246 min) 4.5 %
SCF iterations ... 198.506 sec (= 3.308 min) 60.6 %
Property calculations ... 0.288 sec (= 0.005 min) 0.1 %
SCF Gradient evaluation ... 113.934 sec (= 1.899 min) 34.8 %
Geometry relaxation ... 0.357 sec (= 0.006 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 5 minutes 29 seconds 882 msec
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