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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Mon Apr 20 10:24:37 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 7032
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-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(C 9,N 2) 1.4768 0.406793
12. B(O 10,C 1) 1.2235 1.031616
13. B(O 11,C 3) 1.2221 1.036862
14. B(H 12,C 9) 1.0993 0.347999
15. B(H 13,N 0) 1.0300 0.402056
16. B(H 14,C 7) 1.0944 0.354323
17. B(H 15,C 9) 1.0986 0.348919
18. B(H 16,C 9) 1.0979 0.349765
19. B(H 17,N 6) 1.0300 0.402056
20. A(C 1,N 0,H 13) 119.0679 0.336425
21. A(C 3,N 0,H 13) 119.0679 0.337197
22. A(C 1,N 0,C 3) 121.8642 0.385312
23. A(N 0,C 1,N 2) 120.0932 0.385109
24. A(N 0,C 1,O 10) 120.0642 0.444312
25. A(N 2,C 1,O 10) 119.6768 0.445176
26. A(C 1,N 2,C 9) 119.2941 0.377530
27. A(C 5,N 2,C 9) 119.4465 0.384585
28. A(C 1,N 2,C 5) 115.4596 0.393086
29. A(C 4,C 3,O 11) 126.1818 0.454552
30. A(N 0,C 3,O 11) 119.9556 0.445830
31. A(N 0,C 3,C 4) 113.8560 0.393502
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 4,N 6,H 17) 109.8044 0.343554
39. A(C 7,N 6,H 17) 109.8044 0.348546
40. A(C 4,N 6,C 7) 108.1341 0.407790
41. A(N 6,C 7,N 8) 109.4483 0.422048
42. A(N 8,C 7,H 14) 124.0932 0.350487
43. A(N 6,C 7,H 14) 126.4579 0.344201
44. A(C 5,N 8,C 7) 107.4023 0.421139
45. A(H 15,C 9,H 16) 108.4702 0.288087
46. A(H 12,C 9,H 16) 108.6322 0.287968
47. A(N 2,C 9,H 16) 109.7403 0.325363
48. A(H 12,C 9,H 15) 108.3496 0.287859
49. A(N 2,C 9,H 15) 109.4054 0.325233
50. A(N 2,C 9,H 12) 112.1626 0.325092
51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
52. D(N 2,C 1,N 0,H 13) -160.8930 0.016390
53. D(O 10,C 1,N 0,H 13) 14.4119 0.016390
54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
55. D(C 9,N 2,C 1,N 0) -172.5657 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(C 9,N 2,C 1,O 10) 12.1112 0.016749
59. D(O 11,C 3,N 0,H 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,H 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,C 9) -18.4552 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,C 9) 165.0503 0.020844
74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
75. D(H 17,N 6,C 4,C 5) 120.1679 0.021195
76. D(H 17,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 14,C 7,N 6,C 4) 179.9648 0.025377
80. D(N 8,C 7,N 6,H 17) -120.1115 0.025377
81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
82. D(H 14,C 7,N 6,H 17) 60.1716 0.025377
83. D(C 5,N 8,C 7,H 14) 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 9,N 2,C 1) -169.5226 0.014120
88. D(H 15,C 9,N 2,C 5) 157.3997 0.014120
89. D(H 15,C 9,N 2,C 1) -50.6232 0.014120
90. D(H 12,C 9,N 2,C 5) -82.3426 0.014120
91. D(H 12,C 9,N 2,C 1) 69.6344 0.014120
-----------------------------------------------------------------
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
C 0.656800 -3.027400 -0.167500
O 2.813600 -1.255800 -0.169300
O 0.284900 2.574400 0.159100
H 0.856700 -3.299000 0.878800
H 2.413454 1.275435 -0.426803
H -3.927100 -0.678700 0.376200
H 1.482300 -3.404600 -0.786500
H -0.270800 -3.520400 -0.486800
H -2.335267 1.157170 1.189052
----------------------------
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 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529
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 1.618928 -6.234207 1.660691
13 H 1.0000 0 1.008 4.560766 2.410223 -0.806542
14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915
15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270
16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919
17 H 1.0000 0 1.008 -4.413015 2.186733 2.246983
--------------------------------
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
C 3 2 1 1.476811352204 119.29410346 187.43429542
O 2 1 3 1.223498348998 120.06417376 175.30490446
O 4 1 2 1.222117625272 119.95556043 171.54853194
H 10 3 2 1.099304443728 112.16255185 69.63441972
H 1 2 3 1.029999971397 119.06790976 199.10701699
H 8 7 5 1.094402599595 126.45793862 179.96476547
H 10 3 2 1.098585950211 109.40538202 309.37676050
H 10 3 2 1.097926796285 109.74031442 190.47741752
H 7 5 4 1.029999971416 109.80444863 300.25151074
---------------------------
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
C 3 2 1 2.790769007132 119.29410346 187.43429542
O 2 1 3 2.312076804910 120.06417376 175.30490446
O 4 1 2 2.309467615202 119.95556043 171.54853194
H 10 3 2 2.077384336448 112.16255185 69.63441972
H 1 2 3 1.946417863886 119.06790976 199.10701699
H 8 7 5 2.068121193486 126.45793862 179.96476547
H 10 3 2 2.076026580472 109.40538202 309.37676050
H 10 3 2 2.074780960072 109.74031442 190.47741752
H 7 5 4 1.946417863922 109.80444863 300.25151074
---------------------
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 O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
---------------------------------
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 O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
------------------------------------------------------------------------------
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 ... 3663
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9558
la=0 lb=0: 1040 shell pairs
la=1 lb=0: 1306 shell pairs
la=1 lb=1: 429 shell pairs
la=2 lb=0: 495 shell pairs
la=2 lb=1: 324 shell pairs
la=2 lb=2: 69 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.09
MB left = 4087.91
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= 691.002122845909 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.807e-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 ... 91595
Total number of batches ... 1441
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 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.3 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 .... 691.0021228459 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 = 85.998260066
EX = -74.881920953
EC = -2.914757768
EX+EC = -77.796678720
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 0.7 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 -600.2995139207120019 0.00e+00 6.12e-03 2.15e-01 2.64e-01 0.700 1.2
Warning: op=0 Small HOMO/LUMO gap ( 0.091) - skipping pre-diagonalization
Will do a full diagonalization
2 -600.4695865943607487 -1.70e-01 2.60e-03 7.89e-02 7.14e-02 0.700 1.2
***Turning on AO-DIIS***
3 -600.5161755371547088 -4.66e-02 8.41e-04 1.69e-02 2.63e-02 0.700 1.2
4 -600.5477871178844680 -3.16e-02 1.27e-03 2.72e-02 2.08e-02 0.000 1.2
5 -600.6230503186972101 -7.53e-02 4.10e-04 9.13e-03 8.49e-03 0.000 1.2
6 -600.6238750654737260 -8.25e-04 1.63e-04 4.68e-03 3.47e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -600.6239783757149553 -1.03e-04 6.91e-05 1.89e-03 1.45e-03 1.1
*** Restarting incremental Fock matrix formation ***
8 -600.6239993308139447 -2.10e-05 6.11e-05 1.37e-03 1.60e-04 1.3
9 -600.6240021168576959 -2.79e-06 2.91e-05 7.23e-04 2.03e-04 1.0
10 -600.6240016652681106 4.52e-07 2.56e-05 5.82e-04 3.47e-04 1.0
11 -600.6240030669251837 -1.40e-06 1.78e-05 4.98e-04 9.12e-05 1.0
12 -600.6240027795885226 2.87e-07 1.30e-05 3.76e-04 1.19e-04 1.0
13 -600.6240033742116111 -5.95e-07 8.46e-06 2.32e-04 3.79e-05 1.0
14 -600.6240032285742245 1.46e-07 6.14e-06 1.71e-04 1.05e-04 1.0
15 -600.6240034224034616 -1.94e-07 4.63e-06 1.05e-04 1.70e-05 0.9
16 -600.6240033996579086 2.27e-08 2.74e-06 6.13e-05 2.22e-05 0.9
17 -600.6240034388760023 -3.92e-08 1.71e-06 5.80e-05 5.78e-06 0.9
18 -600.6240034376647827 1.21e-09 1.18e-06 4.09e-05 9.42e-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 : -600.62400344168680 Eh -16343.81004 eV
Components:
Nuclear Repulsion : 691.00212284590850 Eh 18803.12369 eV
Electronic Energy : -1291.62612628759530 Eh -35146.93373 eV
One Electron Energy: -2188.43891787412167 Eh -59550.45044 eV
Two Electron Energy: 896.81279158652637 Eh 24403.51671 eV
Virial components:
Potential Energy : -1195.38855331097079 Eh -32528.17624 eV
Kinetic Energy : 594.76454986928400 Eh 16184.36620 eV
Virial Ratio : 2.00985171959844
DFT components:
N(Alpha) : 43.000012011323 electrons
N(Beta) : 43.000012011323 electrons
N(Total) : 86.000024022646 electrons
E(X) : -75.833166183545 Eh
E(C) : -2.935011490028 Eh
E(XC) : -78.768177673573 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.2112e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0893e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1814e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4463e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.4219e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1393e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.740474 -509.9542
1 2.0000 -18.736211 -509.8382
2 2.0000 -14.070163 -382.8686
3 2.0000 -14.069903 -382.8615
4 2.0000 -14.052279 -382.3820
5 2.0000 -14.012526 -381.3002
6 2.0000 -10.038495 -273.1613
7 2.0000 -10.011870 -272.4368
8 2.0000 -9.987880 -271.7840
9 2.0000 -9.985966 -271.7319
10 2.0000 -9.948797 -270.7205
11 2.0000 -9.943808 -270.5848
12 2.0000 -0.969052 -26.3692
13 2.0000 -0.947816 -25.7914
14 2.0000 -0.938763 -25.5450
15 2.0000 -0.873870 -23.7792
16 2.0000 -0.829804 -22.5801
17 2.0000 -0.799420 -21.7533
18 2.0000 -0.708240 -19.2722
19 2.0000 -0.650170 -17.6920
20 2.0000 -0.611885 -16.6502
21 2.0000 -0.579703 -15.7745
22 2.0000 -0.549146 -14.9430
23 2.0000 -0.535100 -14.5608
24 2.0000 -0.511311 -13.9135
25 2.0000 -0.475484 -12.9386
26 2.0000 -0.449983 -12.2447
27 2.0000 -0.440134 -11.9767
28 2.0000 -0.424621 -11.5545
29 2.0000 -0.423019 -11.5109
30 2.0000 -0.388549 -10.5729
31 2.0000 -0.381330 -10.3765
32 2.0000 -0.376694 -10.2504
33 2.0000 -0.366652 -9.9771
34 2.0000 -0.350735 -9.5440
35 2.0000 -0.348640 -9.4870
36 2.0000 -0.303151 -8.2492
37 2.0000 -0.266615 -7.2550
38 2.0000 -0.251983 -6.8568
39 2.0000 -0.248564 -6.7638
40 2.0000 -0.240117 -6.5339
41 2.0000 -0.215486 -5.8637
42 2.0000 -0.208365 -5.6699
43 0.0000 -0.089911 -2.4466
44 0.0000 -0.031282 -0.8512
45 0.0000 -0.027277 -0.7422
46 0.0000 0.021191 0.5766
47 0.0000 0.034848 0.9483
48 0.0000 0.051505 1.4015
49 0.0000 0.055861 1.5201
50 0.0000 0.071892 1.9563
51 0.0000 0.088746 2.4149
52 0.0000 0.096611 2.6289
53 0.0000 0.112296 3.0557
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.177712
1 C : 0.199884
2 N : -0.278559
3 C : 0.140730
4 C : -0.124197
5 C : 0.112164
6 N : -0.077970
7 C : 0.105503
8 N : -0.179693
9 C : 0.098307
10 O : -0.200050
11 O : -0.166049
12 H : 0.049134
13 H : 0.156942
14 H : 0.055505
15 H : 0.057983
16 H : 0.059133
17 H : 0.168945
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.419738 s : 3.419738
pz : 1.590346 p : 3.742956
px : 1.109820
py : 1.042790
dz2 : 0.001973 d : 0.015018
dxz : 0.001634
dyz : 0.002331
dx2y2 : 0.004630
dxy : 0.004450
1 C s : 3.014390 s : 3.014390
pz : 0.911536 p : 2.666761
px : 0.885308
py : 0.869917
dz2 : 0.006705 d : 0.118965
dxz : 0.022458
dyz : 0.014345
dx2y2 : 0.040129
dxy : 0.035328
2 N s : 3.460748 s : 3.460748
pz : 1.578321 p : 3.793139
px : 1.086295
py : 1.128523
dz2 : 0.002535 d : 0.024672
dxz : 0.004010
dyz : 0.004372
dx2y2 : 0.005386
dxy : 0.008369
3 C s : 2.995615 s : 2.995615
pz : 0.894244 p : 2.755241
px : 0.965994
py : 0.895003
dz2 : 0.006646 d : 0.108414
dxz : 0.009495
dyz : 0.023903
dx2y2 : 0.022174
dxy : 0.046195
4 C s : 3.117193 s : 3.117193
pz : 1.171233 p : 2.959175
px : 0.882128
py : 0.905814
dz2 : 0.004558 d : 0.047829
dxz : 0.008537
dyz : 0.005621
dx2y2 : 0.015650
dxy : 0.013463
5 C s : 3.038994 s : 3.038994
pz : 0.989401 p : 2.778588
px : 0.825354
py : 0.963832
dz2 : 0.005779 d : 0.070254
dxz : 0.014455
dyz : 0.009177
dx2y2 : 0.021535
dxy : 0.019308
6 N s : 3.396077 s : 3.396077
pz : 1.261549 p : 3.655451
px : 1.130158
py : 1.263743
dz2 : 0.005275 d : 0.026442
dxz : 0.005271
dyz : 0.004188
dx2y2 : 0.006267
dxy : 0.005442
7 C s : 3.138914 s : 3.138914
pz : 0.999304 p : 2.692809
px : 0.872894
py : 0.820611
dz2 : 0.004490 d : 0.062774
dxz : 0.005184
dyz : 0.011217
dx2y2 : 0.023020
dxy : 0.018862
8 N s : 3.574913 s : 3.574913
pz : 1.172198 p : 3.578539
px : 0.973319
py : 1.433022
dz2 : 0.003187 d : 0.026241
dxz : 0.003555
dyz : 0.004997
dx2y2 : 0.005118
dxy : 0.009384
9 C s : 3.002740 s : 3.002740
pz : 1.042174 p : 2.864871
px : 1.043440
py : 0.779257
dz2 : 0.007109 d : 0.034082
dxz : 0.003860
dyz : 0.008126
dx2y2 : 0.009783
dxy : 0.005203
10 O s : 3.747269 s : 3.747269
pz : 1.421444 p : 4.435464
px : 1.374912
py : 1.639109
dz2 : 0.001957 d : 0.017317
dxz : 0.004500
dyz : 0.000999
dx2y2 : 0.004773
dxy : 0.005088
11 O s : 3.711210 s : 3.711210
pz : 1.398330 p : 4.437586
px : 1.720002
py : 1.319254
dz2 : 0.002002 d : 0.017254
dxz : 0.000075
dyz : 0.005400
dx2y2 : 0.005876
dxy : 0.003900
12 H s : 0.927975 s : 0.927975
pz : 0.013273 p : 0.022891
px : 0.006111
py : 0.003507
13 H s : 0.802101 s : 0.802101
pz : 0.011232 p : 0.040957
px : 0.018448
py : 0.011277
14 H s : 0.922374 s : 0.922374
pz : 0.005106 p : 0.022121
px : 0.014805
py : 0.002210
15 H s : 0.919107 s : 0.919107
pz : 0.008040 p : 0.022910
px : 0.011002
py : 0.003867
16 H s : 0.917669 s : 0.917669
pz : 0.006169 p : 0.023198
px : 0.012278
py : 0.004752
17 H s : 0.784960 s : 0.784960
pz : 0.021537 p : 0.046095
px : 0.009458
py : 0.015100
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.016559
1 C : 0.083979
2 N : -0.029725
3 C : 0.036112
4 C : -0.108228
5 C : 0.022753
6 N : 0.054724
7 C : 0.043914
8 N : -0.129299
9 C : 0.031255
10 O : -0.183830
11 O : -0.178479
12 H : 0.032278
13 H : 0.108477
14 H : 0.036693
15 H : 0.040125
16 H : 0.041036
17 H : 0.114774
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.106663 s : 3.106663
pz : 1.537836 p : 3.866705
px : 1.181255
py : 1.147614
dz2 : 0.004833 d : 0.043192
dxz : 0.003363
dyz : 0.004741
dx2y2 : 0.014981
dxy : 0.015274
1 C s : 2.837663 s : 2.837663
pz : 0.906186 p : 2.811001
px : 0.975861
py : 0.928954
dz2 : 0.014948 d : 0.267357
dxz : 0.043095
dyz : 0.027936
dx2y2 : 0.095305
dxy : 0.086072
2 N s : 3.110919 s : 3.110919
pz : 1.536702 p : 3.859585
px : 1.157793
py : 1.165090
dz2 : 0.005026 d : 0.059222
dxz : 0.007776
dyz : 0.007339
dx2y2 : 0.016179
dxy : 0.022903
3 C s : 2.843935 s : 2.843935
pz : 0.891520 p : 2.865350
px : 0.962497
py : 1.011332
dz2 : 0.015641 d : 0.254603
dxz : 0.019701
dyz : 0.046777
dx2y2 : 0.056953
dxy : 0.115531
4 C s : 2.860402 s : 2.860402
pz : 1.125113 p : 3.124610
px : 0.954395
py : 1.045101
dz2 : 0.011197 d : 0.123217
dxz : 0.015744
dyz : 0.011380
dx2y2 : 0.048676
dxy : 0.036219
5 C s : 2.845991 s : 2.845991
pz : 0.990270 p : 2.964366
px : 0.945261
py : 1.028836
dz2 : 0.012762 d : 0.166890
dxz : 0.027907
dyz : 0.020058
dx2y2 : 0.057049
dxy : 0.049113
6 N s : 3.102750 s : 3.102750
pz : 1.282928 p : 3.781315
px : 1.192574
py : 1.305812
dz2 : 0.011974 d : 0.061212
dxz : 0.010605
dyz : 0.007810
dx2y2 : 0.016782
dxy : 0.014041
7 C s : 2.883427 s : 2.883427
pz : 0.984913 p : 2.931604
px : 1.014103
py : 0.932587
dz2 : 0.009778 d : 0.141055
dxz : 0.008018
dyz : 0.020807
dx2y2 : 0.051679
dxy : 0.050773
8 N s : 3.271267 s : 3.271267
pz : 1.177147 p : 3.803447
px : 1.111362
py : 1.514939
dz2 : 0.006171 d : 0.054585
dxz : 0.007793
dyz : 0.006142
dx2y2 : 0.011114
dxy : 0.023364
9 C s : 2.841056 s : 2.841056
pz : 1.089527 p : 3.040386
px : 1.096478
py : 0.854382
dz2 : 0.019099 d : 0.087303
dxz : 0.010713
dyz : 0.019409
dx2y2 : 0.025008
dxy : 0.013073
10 O s : 3.558061 s : 3.558061
pz : 1.423964 p : 4.595393
px : 1.491266
py : 1.680163
dz2 : 0.004338 d : 0.030376
dxz : 0.005948
dyz : 0.001330
dx2y2 : 0.008790
dxy : 0.009970
11 O s : 3.553422 s : 3.553422
pz : 1.404962 p : 4.594791
px : 1.746067
py : 1.443762
dz2 : 0.004261 d : 0.030266
dxz : 0.000108
dyz : 0.007294
dx2y2 : 0.012643
dxy : 0.005961
12 H s : 0.901835 s : 0.901835
pz : 0.040265 p : 0.065887
px : 0.014168
py : 0.011453
13 H s : 0.772808 s : 0.772808
pz : 0.034803 p : 0.118716
px : 0.052614
py : 0.031298
14 H s : 0.892489 s : 0.892489
pz : 0.015941 p : 0.070818
px : 0.045864
py : 0.009013
15 H s : 0.893141 s : 0.893141
pz : 0.022398 p : 0.066734
px : 0.031532
py : 0.012804
16 H s : 0.891699 s : 0.891699
pz : 0.015610 p : 0.067266
px : 0.036104
py : 0.015552
17 H s : 0.763522 s : 0.763522
pz : 0.061949 p : 0.121704
px : 0.022333
py : 0.037422
*****************************
* 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 7.1777 7.0000 -0.1777 3.1407 3.1407 -0.0000
1 C 5.8001 6.0000 0.1999 4.2897 4.2897 0.0000
2 N 7.2786 7.0000 -0.2786 3.2453 3.2453 -0.0000
3 C 5.8593 6.0000 0.1407 4.3037 4.3037 -0.0000
4 C 6.1242 6.0000 -0.1242 3.7334 3.7334 -0.0000
5 C 5.8878 6.0000 0.1122 4.0112 4.0112 -0.0000
6 N 7.0780 7.0000 -0.0780 3.3976 3.3976 -0.0000
7 C 5.8945 6.0000 0.1055 3.9588 3.9588 -0.0000
8 N 7.1797 7.0000 -0.1797 3.0935 3.0935 0.0000
9 C 5.9017 6.0000 0.0983 3.9142 3.9142 -0.0000
10 O 8.2000 8.0000 -0.2000 2.3236 2.3236 -0.0000
11 O 8.1660 8.0000 -0.1660 2.3933 2.3933 0.0000
12 H 0.9509 1.0000 0.0491 0.9917 0.9917 -0.0000
13 H 0.8431 1.0000 0.1569 1.0117 1.0117 -0.0000
14 H 0.9445 1.0000 0.0555 0.9959 0.9959 0.0000
15 H 0.9420 1.0000 0.0580 1.0065 1.0065 -0.0000
16 H 0.9409 1.0000 0.0591 1.0131 1.0131 -0.0000
17 H 0.8311 1.0000 0.1689 0.9861 0.9861 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0654 B( 0-N , 3-C ) : 1.0266 B( 0-N , 13-H ) : 0.8916
B( 1-C , 2-N ) : 1.0136 B( 1-C , 10-O ) : 2.0829 B( 2-N , 5-C ) : 1.1022
B( 2-N , 9-C ) : 0.9548 B( 3-C , 4-C ) : 1.0034 B( 3-C , 11-O ) : 2.1841
B( 4-C , 5-C ) : 1.3619 B( 4-C , 6-N ) : 1.1553 B( 5-C , 8-N ) : 1.3604
B( 6-N , 7-C ) : 1.2127 B( 6-N , 17-H ) : 0.9025 B( 7-C , 8-N ) : 1.5716
B( 7-C , 14-H ) : 0.9689 B( 9-C , 12-H ) : 0.9709 B( 9-C , 15-H ) : 0.9639
B( 9-C , 16-H ) : 0.9585
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 19 sec
Total time .... 19.838 sec
Sum of individual times .... 18.902 sec ( 95.3%)
SCF preparation .... 0.057 sec ( 0.3%)
Fock matrix formation .... 18.669 sec ( 94.1%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 7.158 sec ( 38.3% of F)
XC integration .... 12.349 sec ( 66.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 4.670 sec ( 37.8% of XC)
Density eval. .... 2.808 sec ( 22.7% of XC)
XC-Functional eval. .... 0.768 sec ( 6.2% of XC)
XC-Potential eval. .... 3.657 sec ( 29.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.018 sec ( 0.1%)
Total Energy calculation .... 0.003 sec ( 0.0%)
Population analysis .... 0.006 sec ( 0.0%)
Orbital Transformation .... 0.017 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.071 sec ( 0.4%)
SOSCF solution .... 0.062 sec ( 0.3%)
Finished LeanSCF after 19.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021437302
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.645440744176
------------------------- --------------------
------------------------------------------------------------------------------
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 : 0.000316677 0.000244729 -0.000035289
2 C : 0.000409206 -0.000055903 -0.000036960
3 N : 0.000202810 -0.000335273 -0.000101925
4 C : 0.000128646 0.000449577 0.000010090
5 C : -0.000225164 0.000205620 0.000025035
6 C : -0.000242625 -0.000091678 -0.000004987
7 N : -0.000411525 0.000104240 0.000023437
8 C : -0.000437587 -0.000006362 0.000061899
9 N : -0.000437820 -0.000161924 0.000004354
10 C : 0.000119313 -0.000518954 -0.000013760
11 O : 0.000429877 -0.000086614 -0.000015716
12 O : 0.000104717 0.000445992 0.000022124
13 H : 0.000034143 -0.000124101 0.000037634
14 H : 0.000149705 0.000104973 -0.000029631
15 H : -0.000091518 -0.000013184 0.000007900
16 H : 0.000030154 -0.000094278 -0.000018268
17 H : 0.000012654 -0.000124152 -0.000018986
18 H : -0.000091663 0.000057290 0.000083048
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 ... 0.0015043964
RMS gradient ... 0.0002047224
MAX gradient ... 0.0005189538
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.046682675 0.039352946 -0.003302684
2 C : -0.020118303 -0.000201510 0.012380330
3 N : 0.018130787 -0.024213774 -0.020488926
4 C : -0.013986902 -0.012920328 0.004072637
5 C : -0.000296762 0.024759043 0.000397754
6 C : 0.011359301 -0.001373147 0.007773149
7 N : -0.003132754 -0.011283924 -0.018864670
8 C : -0.065687184 0.027735917 0.008252665
9 N : 0.009955371 -0.000308884 0.007666532
10 C : -0.004065663 -0.010093897 0.007605681
11 O : 0.003545897 -0.000688618 0.000171397
12 O : 0.002670327 -0.007909155 -0.001181946
13 H : -0.001619034 -0.000458601 -0.006778842
14 H : 0.003670892 0.005731649 -0.006635846
15 H : 0.001325048 -0.003664950 -0.002876908
16 H : -0.004576228 -0.001106753 0.001735903
17 H : 0.006192646 -0.003004066 0.001214024
18 H : 0.009949886 -0.020351946 0.008859751
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000069878 -0.0000198576 0.0000558854
Norm of the Cartesian gradient ... 0.1170787002
RMS gradient ... 0.0159323931
MAX gradient ... 0.0656871843
-------
TIMINGS
-------
Total SCF gradient time .... 7.803 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.256 sec ( 3.3%)
RI-J Coulomb gradient .... 1.578 sec ( 20.2%)
XC gradient .... 5.937 sec ( 76.1%)
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 .... -600.645440744 Eh
Current gradient norm .... 0.117078700 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 .... 0.924438063
Lowest eigenvalues of augmented Hessian:
-0.030367254 0.014120152 0.016729474 0.016811980 0.016954983
Length of the computed step .... 0.412501651
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013120
iter: 5 x= -0.029822 g= 12.902128 f(x)= 0.206441
iter: 10 x= -0.065735 g= 1.145806 f(x)= 0.000001
The output lambda is .... -0.065735 (12 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)= 0.0584572088 RMS(Int)= 0.0315750972
Iter 5: RMS(Cart)= 0.0000001955 RMS(Int)= 0.0000001611
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0111029157 0.0001000000 NO
MAX gradient 0.0318968692 0.0003000000 NO
RMS step 0.0314485451 0.0020000000 NO
MAX step 0.1056318918 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0267 Max(Angles) 3.74
Max(Dihed) 6.05 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 0.026384 -0.0267 1.4189
2. B(N 2,C 1) 1.4427 0.023029 -0.0233 1.4194
3. B(C 3,N 0) 1.4419 0.016000 -0.0158 1.4260
4. B(C 4,C 3) 1.4528 0.008827 -0.0082 1.4446
5. B(C 5,C 4) 1.4001 0.007226 -0.0053 1.3948
6. B(C 5,N 2) 1.4137 0.025906 -0.0239 1.3898
7. B(N 6,C 4) 1.4115 0.015468 -0.0138 1.3977
8. B(C 7,N 6) 1.3881 -0.004364 0.0033 1.3915
9. B(N 8,C 7) 1.3588 0.029467 -0.0229 1.3360
10. B(N 8,C 5) 1.3914 0.024500 -0.0208 1.3706
11. B(C 9,N 2) 1.4768 0.014629 -0.0164 1.4604
12. B(O 10,C 1) 1.2235 0.003507 -0.0017 1.2218
13. B(O 11,C 3) 1.2221 -0.008070 0.0039 1.2260
14. B(H 12,C 9) 1.0993 -0.006633 0.0085 1.1078
15. B(H 13,N 0) 1.0300 0.007436 -0.0084 1.0216
16. B(H 14,C 7) 1.0944 -0.001096 0.0014 1.0958
17. B(H 15,C 9) 1.0986 -0.004037 0.0052 1.1037
18. B(H 16,C 9) 1.0979 -0.004236 0.0054 1.1033
19. B(H 17,N 6) 1.0300 -0.002635 0.0030 1.0330
20. A(C 1,N 0,H 13) 119.07 0.016109 -2.15 116.92
21. A(C 3,N 0,H 13) 119.07 0.011993 -1.56 117.50
22. A(C 1,N 0,C 3) 121.86 -0.028102 3.72 125.58
23. A(N 0,C 1,N 2) 120.09 0.018378 -2.34 117.75
24. A(N 0,C 1,O 10) 120.06 -0.010231 1.32 121.38
25. A(N 2,C 1,O 10) 119.68 -0.008296 1.11 120.78
26. A(C 1,N 2,C 9) 119.29 0.010238 -1.11 118.18
27. A(C 5,N 2,C 9) 119.45 -0.000479 0.26 119.70
28. A(C 1,N 2,C 5) 115.46 -0.010753 1.48 116.94
29. A(C 4,C 3,O 11) 126.18 -0.007174 0.88 127.06
30. A(N 0,C 3,O 11) 119.96 -0.012802 1.52 121.48
31. A(N 0,C 3,C 4) 113.86 0.019963 -2.39 111.46
32. A(C 3,C 4,N 6) 131.28 0.006716 -0.79 130.49
33. A(C 3,C 4,C 5) 123.27 -0.000740 0.07 123.34
34. A(C 5,C 4,N 6) 105.45 -0.005979 0.72 106.17
35. A(N 2,C 5,C 4) 122.56 0.000699 -0.11 122.45
36. A(C 4,C 5,N 8) 109.57 -0.012637 1.50 111.07
37. A(N 2,C 5,N 8) 127.80 0.011983 -1.39 126.41
38. A(C 4,N 6,H 17) 109.80 -0.013791 2.74 112.54
39. A(C 7,N 6,H 17) 109.80 -0.014661 2.89 112.69
40. A(C 4,N 6,C 7) 108.13 0.029744 -3.29 104.84
41. A(N 6,C 7,N 8) 109.45 -0.031897 3.74 113.18
42. A(N 8,C 7,H 14) 124.09 0.011734 -1.27 122.82
43. A(N 6,C 7,H 14) 126.46 0.020184 -2.47 123.98
44. A(C 5,N 8,C 7) 107.40 0.020789 -2.68 104.72
45. A(H 15,C 9,H 16) 108.47 -0.005964 0.98 109.45
46. A(H 12,C 9,H 16) 108.63 -0.002752 0.37 109.00
47. A(N 2,C 9,H 16) 109.74 0.006736 -1.02 108.72
48. A(H 12,C 9,H 15) 108.35 -0.001709 0.26 108.61
49. A(N 2,C 9,H 15) 109.41 0.001124 -0.17 109.24
50. A(N 2,C 9,H 12) 112.16 0.002133 -0.36 111.81
51. D(N 2,C 1,N 0,C 3) 19.11 0.002204 -1.58 17.52
52. D(N 2,C 1,N 0,H 13) -160.89 0.004204 -2.39 -163.29
53. D(O 10,C 1,N 0,H 13) 14.41 0.001706 -1.16 13.25
54. D(O 10,C 1,N 0,C 3) -165.59 -0.000293 -0.35 -165.94
55. D(C 9,N 2,C 1,N 0) -172.57 -0.000959 0.03 -172.54
56. D(C 5,N 2,C 1,N 0) -19.51 -0.003458 1.47 -18.05
57. D(C 5,N 2,C 1,O 10) 165.17 -0.000872 0.23 165.40
58. D(C 9,N 2,C 1,O 10) 12.11 0.001626 -1.21 10.90
59. D(O 11,C 3,N 0,H 13) -8.45 -0.001301 1.22 -7.23
60. D(O 11,C 3,N 0,C 1) 171.55 0.000699 0.41 171.96
61. D(C 4,C 3,N 0,C 1) -9.33 -0.000200 0.97 -8.37
62. D(C 4,C 3,N 0,H 13) 170.67 -0.002200 1.77 172.44
63. D(N 6,C 4,C 3,N 0) -178.57 -0.000746 0.94 -177.63
64. D(C 5,C 4,C 3,O 11) -179.42 0.001353 -0.15 -179.57
65. D(C 5,C 4,C 3,N 0) 1.52 0.002354 -0.75 0.78
66. D(N 6,C 4,C 3,O 11) 0.48 -0.001747 1.54 2.02
67. D(N 8,C 5,C 4,N 6) -0.30 0.000774 -0.98 -1.29
68. D(N 2,C 5,C 4,N 6) 176.76 0.002000 -0.99 175.76
69. D(N 2,C 5,C 4,C 3) -3.32 -0.000407 0.32 -3.00
70. D(N 8,C 5,N 2,C 9) -18.46 -0.000543 0.84 -17.61
71. D(N 8,C 5,N 2,C 1) -171.47 -0.001103 -0.21 -171.67
72. D(N 8,C 5,C 4,C 3) 179.62 -0.001633 0.33 179.95
73. D(C 4,C 5,N 2,C 9) 165.05 -0.001161 0.76 165.81
74. D(C 4,C 5,N 2,C 1) 12.04 -0.001721 -0.29 11.75
75. D(H 17,N 6,C 4,C 5) 120.17 -0.010446 5.51 125.68
76. D(H 17,N 6,C 4,C 3) -59.75 -0.007759 4.05 -55.70
77. D(C 7,N 6,C 4,C 5) 0.37 -0.002541 2.39 2.77
78. D(C 7,N 6,C 4,C 3) -179.54 0.000147 0.93 -178.61
79. D(H 14,C 7,N 6,C 4) 179.96 -0.001030 -0.01 179.96
80. D(N 8,C 7,N 6,H 17) -120.11 0.011067 -6.05 -126.16
81. D(N 8,C 7,N 6,C 4) -0.32 0.003708 -3.03 -3.35
82. D(H 14,C 7,N 6,H 17) 60.17 0.006328 -3.03 57.14
83. D(C 5,N 8,C 7,H 14) 179.85 0.001376 -0.55 179.30
84. D(C 5,N 8,C 7,N 6) 0.13 -0.003260 2.39 2.52
85. D(C 7,N 8,C 5,C 4) 0.12 0.001529 -0.85 -0.73
86. D(C 7,N 8,C 5,N 2) -176.75 0.000705 -0.89 -177.64
87. D(H 16,C 9,N 2,C 1) -169.52 -0.000003 0.32 -169.20
88. D(H 15,C 9,N 2,C 5) 157.40 0.002640 -1.00 156.40
89. D(H 15,C 9,N 2,C 1) -50.62 -0.002557 0.81 -49.82
90. D(H 12,C 9,N 2,C 5) -82.34 0.002628 -1.02 -83.36
91. D(H 12,C 9,N 2,C 1) 69.63 -0.002569 0.78 70.42
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.686 %)
Internal coordinates : 0.000 s ( 0.857 %)
B/P matrices and projection : 0.001 s (21.792 %)
Hessian update/contruction : 0.000 s ( 8.129 %)
Making the step : 0.002 s (41.797 %)
Converting the step to Cartesian: 0.000 s ( 6.317 %)
Storing new data : 0.000 s ( 2.865 %)
Checking convergence : 0.000 s ( 1.690 %)
Final printing : 0.001 s (15.867 %)
Total time : 0.004 s
Time for energy+gradient : 29.541 s
Time for complete geometry iter : 29.594 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.532041 0.654862 -0.212524
C 1.689927 -0.755315 -0.216159
N 0.520586 -1.551018 -0.336230
C 0.312954 1.353029 0.032899
C -0.811607 0.448264 0.092534
C -0.692372 -0.933300 -0.056130
N -2.174637 0.704341 0.265798
C -2.775375 -0.550805 0.271864
N -1.913805 -1.546631 0.046121
C 0.650667 -2.996684 -0.175046
O 2.796773 -1.271620 -0.182484
O 0.288131 2.572002 0.161514
H 0.866024 -3.275886 0.875127
H 2.368313 1.214122 -0.390062
H -3.852459 -0.713369 0.391044
H 1.474913 -3.360917 -0.812377
H -0.293686 -3.474202 -0.487284
H -2.370199 1.245232 1.123844
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.895138 1.237509 -0.401613
1 C 6.0000 0 12.011 3.193498 -1.427339 -0.408482
2 N 7.0000 0 14.007 0.983764 -2.931000 -0.635383
3 C 6.0000 0 12.011 0.591397 2.556853 0.062170
4 C 6.0000 0 12.011 -1.533716 0.847097 0.174865
5 C 6.0000 0 12.011 -1.308393 -1.763681 -0.106070
6 N 7.0000 0 14.007 -4.109468 1.331012 0.502286
7 C 6.0000 0 12.011 -5.244698 -1.040871 0.513748
8 N 7.0000 0 14.007 -3.616568 -2.922709 0.087156
9 C 6.0000 0 12.011 1.229582 -5.662912 -0.330789
10 O 8.0000 0 15.999 5.285134 -2.403013 -0.344846
11 O 8.0000 0 15.999 0.544488 4.860379 0.305216
12 H 1.0000 0 1.008 1.636547 -6.190527 1.653750
13 H 1.0000 0 1.008 4.475462 2.294358 -0.737111
14 H 1.0000 0 1.008 -7.280093 -1.348072 0.738967
15 H 1.0000 0 1.008 2.787182 -6.351213 -1.535169
16 H 1.0000 0 1.008 -0.554986 -6.565290 -0.920833
17 H 1.0000 0 1.008 -4.479027 2.353147 2.123758
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418992547998 0.00000000 0.00000000
N 2 1 0 1.419478277618 117.75135953 0.00000000
C 1 2 3 1.426129048182 125.59597426 17.51812270
C 4 1 2 1.444573402926 111.46566000 351.64495868
C 3 2 1 1.389711670229 116.92299893 341.94360631
N 5 4 1 1.397656663609 130.50768417 182.37214257
C 7 5 4 1.391515667753 104.85039793 181.34361359
N 8 7 5 1.336012790139 113.15272850 356.60375394
C 3 2 1 1.460428350078 118.17611942 187.45993528
O 2 1 3 1.221806970761 121.37755494 176.53228022
O 4 1 2 1.225990808946 121.47408161 171.97405136
H 10 3 2 1.107788444013 111.80386201 70.40820012
H 1 2 3 1.021587969217 116.90508644 196.72100429
H 8 7 5 1.095783718667 123.96159710 179.93639631
H 10 3 2 1.103738107869 109.23541403 310.17361987
H 10 3 2 1.103321107905 108.72065565 190.79515209
H 7 5 4 1.032981264901 112.55306460 304.27215747
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681507301792 0.00000000 0.00000000
N 2 1 0 2.682425197749 117.75135953 0.00000000
C 1 2 3 2.694993332694 125.59597426 17.51812270
C 4 1 2 2.729848111876 111.46566000 351.64495868
C 3 2 1 2.626174461846 116.92299893 341.94360631
N 5 4 1 2.641188323471 130.50768417 182.37214257
C 7 5 4 2.629583523114 104.85039793 181.34361359
N 8 7 5 2.524698284778 113.15272850 356.60375394
C 3 2 1 2.759809619862 118.17611942 187.45993528
O 2 1 3 2.308880563254 121.37755494 176.53228022
O 4 1 2 2.316786871612 121.47408161 171.97405136
H 10 3 2 2.093416773507 111.80386201 70.40820012
H 1 2 3 1.930521483528 116.90508644 196.72100429
H 8 7 5 2.070731130290 123.96159710 179.93639631
H 10 3 2 2.085762747444 109.23541403 310.17361987
H 10 3 2 2.084974731716 108.72065565 190.79515209
H 7 5 4 1.952051692135 112.55306460 304.27215747
------------------------------------------------------------------------------
___
/ \ - 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 ... 3677
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9623
la=0 lb=0: 1044 shell pairs
la=1 lb=0: 1308 shell pairs
la=1 lb=1: 433 shell pairs
la=2 lb=0: 495 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.42
MB left = 4087.58
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= 697.440676377903 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.392e-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 ... 91553
Total number of batches ... 1440
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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6375530253046691 0.00e+00 4.02e-04 7.28e-03 2.12e-02 0.700 1.3
2 -600.6389583826442049 -1.41e-03 3.48e-04 6.51e-03 1.63e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6399839991638601 -1.03e-03 2.55e-04 4.87e-03 1.17e-02 0.700 1.1
4 -600.6406926269369251 -7.09e-04 6.18e-04 1.15e-02 8.35e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6423630377009886 -1.67e-03 4.02e-05 1.23e-03 1.07e-03 1.1
*** Restarting incremental Fock matrix formation ***
6 -600.6423646297080268 -1.59e-06 7.09e-05 2.70e-03 3.18e-04 1.3
7 -600.6423485065161003 1.61e-05 5.54e-05 2.04e-03 1.01e-03 1.0
8 -600.6423669571111077 -1.85e-05 2.56e-05 6.25e-04 8.82e-05 1.0
9 -600.6423656205506632 1.34e-06 1.85e-05 5.06e-04 1.84e-04 1.0
10 -600.6423673553119897 -1.73e-06 1.31e-05 3.39e-04 5.85e-05 1.0
11 -600.6423669584251002 3.97e-07 8.89e-06 2.15e-04 1.17e-04 1.0
12 -600.6423674396085062 -4.81e-07 2.83e-06 7.49e-05 1.24e-05 1.0
13 -600.6423674207701424 1.88e-08 1.92e-06 4.99e-05 2.59e-05 0.9
14 -600.6423674469026537 -2.61e-08 1.14e-06 3.23e-05 4.96e-06 0.9
15 -600.6423674410807507 5.82e-09 8.14e-07 1.95e-05 9.89e-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 : -600.64236744699838 Eh -16344.30975 eV
Components:
Nuclear Repulsion : 697.44067637790272 Eh 18978.32564 eV
Electronic Energy : -1298.08304382490132 Eh -35322.63539 eV
One Electron Energy: -2201.13752058097862 Eh -59895.99699 eV
Two Electron Energy: 903.05447675607741 Eh 24573.36160 eV
Virial components:
Potential Energy : -1195.73620842324954 Eh -32537.63641 eV
Kinetic Energy : 595.09384097625104 Eh 16193.32667 eV
Virial Ratio : 2.00932378406344
DFT components:
N(Alpha) : 43.000013934110 electrons
N(Beta) : 43.000013934110 electrons
N(Total) : 86.000027868221 electrons
E(X) : -75.912385876834 Eh
E(C) : -2.942597653640 Eh
E(XC) : -78.854983530474 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.8219e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9464e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.1428e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0652e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.8896e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1169e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 16 sec
Finished LeanSCF after 16.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021716467
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.664083913502
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 6.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000310600 0.000241076 -0.000034854
2 C : 0.000402295 -0.000065661 -0.000038208
3 N : 0.000201282 -0.000323422 -0.000099191
4 C : 0.000123739 0.000451299 0.000011291
5 C : -0.000275941 0.000170737 0.000030698
6 C : -0.000381205 -0.000039489 0.000024092
7 N : -0.000401242 0.000092104 0.000012323
8 C : -0.000259898 -0.000002053 0.000041205
9 N : -0.000435925 -0.000185108 0.000002828
10 C : 0.000119980 -0.000516729 -0.000016138
11 O : 0.000431473 -0.000090830 -0.000019393
12 O : 0.000107423 0.000450184 0.000022305
13 H : 0.000036414 -0.000124925 0.000036433
14 H : 0.000158768 0.000108167 -0.000027995
15 H : -0.000088507 -0.000013492 0.000008645
16 H : 0.000033178 -0.000094483 -0.000019236
17 H : 0.000011869 -0.000125023 -0.000019460
18 H : -0.000094303 0.000067647 0.000084655
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 ... 0.0014888738
RMS gradient ... 0.0002026101
MAX gradient ... 0.0005167293
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.027117123 0.020064502 -0.000869289
2 C : -0.012370660 -0.000428790 0.009287331
3 N : 0.006748857 -0.012421092 -0.015989424
4 C : -0.007203529 -0.009789199 0.001882928
5 C : -0.005054387 0.010996268 0.001327443
6 C : -0.001254644 -0.004302987 0.008993233
7 N : -0.001418380 0.006940724 -0.021509153
8 C : -0.019665109 0.012389576 0.005727918
9 N : 0.008767589 -0.003153131 0.002633964
10 C : -0.001614040 0.000802238 0.005796765
11 O : -0.001561472 0.000095073 0.000811860
12 O : 0.000382946 -0.002142948 0.000134243
13 H : -0.000712625 -0.000441924 -0.001429935
14 H : -0.002325358 0.000761399 -0.005227461
15 H : 0.001606108 -0.003483148 -0.003046579
16 H : -0.001354619 -0.000878645 -0.000488173
17 H : 0.001710916 -0.001600601 -0.000275445
18 H : 0.008201284 -0.013407314 0.012239773
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000143168 0.0000050932 -0.0000043832
Norm of the Cartesian gradient ... 0.0626395830
RMS gradient ... 0.0085241676
MAX gradient ... 0.0271171230
-------
TIMINGS
-------
Total SCF gradient time .... 7.975 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.253 sec ( 3.2%)
RI-J Coulomb gradient .... 1.589 sec ( 19.9%)
XC gradient .... 6.102 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 .... -600.664083914 Eh
Current gradient norm .... 0.062639583 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 .... 0.901350623
Lowest eigenvalues of augmented Hessian:
-0.014198815 0.014120176 0.016797227 0.016822211 0.017088697
Length of the computed step .... 0.480490180
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013120
iter: 5 x= -0.019342 g= 20.224352 f(x)= 0.242564
iter: 10 x= -0.042976 g= 2.135701 f(x)= 0.000001
The output lambda is .... -0.042976 (12 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)= 0.0467215445 RMS(Int)= 0.6591212695
Iter 5: RMS(Cart)= 0.0000005653 RMS(Int)= 0.0000004859
done
Storing new coordinates .... done
The predicted energy change is .... -0.006993194
Previously predicted energy change .... -0.015999033
Actually observed energy change .... -0.018643169
Ratio of predicted to observed change .... 1.165268499
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0186431693 0.0000050000 NO
RMS gradient 0.0044399862 0.0001000000 NO
MAX gradient 0.0154164287 0.0003000000 NO
RMS step 0.0314485451 0.0020000000 NO
MAX step 0.1163875597 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0176 Max(Angles) 3.42
Max(Dihed) 6.67 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 0.010414 -0.0176 1.4014
2. B(N 2,C 1) 1.4195 0.006882 -0.0117 1.4077
3. B(C 3,N 0) 1.4261 0.005723 -0.0096 1.4166
4. B(C 4,C 3) 1.4446 0.001461 -0.0026 1.4420
5. B(C 5,C 4) 1.3946 0.004600 -0.0055 1.3891
6. B(C 5,N 2) 1.3897 0.006288 -0.0103 1.3794
7. B(N 6,C 4) 1.3977 -0.001078 0.0001 1.3978
8. B(C 7,N 6) 1.3915 -0.000285 -0.0004 1.3911
9. B(N 8,C 7) 1.3360 0.010857 -0.0142 1.3218
10. B(N 8,C 5) 1.3706 0.001304 -0.0018 1.3688
11. B(C 9,N 2) 1.4604 0.002319 -0.0046 1.4558
12. B(O 10,C 1) 1.2218 -0.001432 0.0009 1.2227
13. B(O 11,C 3) 1.2260 -0.002124 0.0019 1.2279
14. B(H 12,C 9) 1.1078 -0.001383 0.0030 1.1108
15. B(H 13,N 0) 1.0216 -0.000578 0.0008 1.0223
16. B(H 14,C 7) 1.0958 -0.001393 0.0028 1.0986
17. B(H 15,C 9) 1.1037 -0.000440 0.0010 1.1047
18. B(H 16,C 9) 1.1033 -0.000694 0.0015 1.1048
19. B(H 17,N 6) 1.0330 0.001594 -0.0027 1.0302
20. A(C 1,N 0,H 13) 116.91 0.009058 -1.99 114.92
21. A(C 3,N 0,H 13) 117.49 0.006376 -1.37 116.13
22. A(C 1,N 0,C 3) 125.60 -0.015416 3.35 128.94
23. A(N 0,C 1,N 2) 117.75 0.010652 -2.15 115.60
24. A(N 0,C 1,O 10) 121.38 -0.004708 1.00 122.38
25. A(N 2,C 1,O 10) 120.78 -0.006031 1.23 122.01
26. A(C 1,N 2,C 9) 118.18 0.004580 -0.62 117.56
27. A(C 5,N 2,C 9) 119.70 -0.000987 0.55 120.25
28. A(C 1,N 2,C 5) 116.92 -0.004800 1.31 118.24
29. A(C 4,C 3,O 11) 127.06 -0.004266 0.84 127.90
30. A(N 0,C 3,O 11) 121.47 -0.004925 0.99 122.47
31. A(N 0,C 3,C 4) 111.47 0.009187 -1.83 109.64
32. A(C 3,C 4,N 6) 130.51 0.000888 -0.08 130.43
33. A(C 3,C 4,C 5) 123.33 0.000346 -0.02 123.31
34. A(C 5,C 4,N 6) 106.15 -0.001202 0.09 106.24
35. A(N 2,C 5,C 4) 122.44 -0.000571 0.05 122.49
36. A(C 4,C 5,N 8) 111.05 -0.001768 0.45 111.49
37. A(N 2,C 5,N 8) 126.44 0.002360 -0.48 125.96
38. A(C 4,N 6,H 17) 112.55 -0.007539 3.42 115.97
39. A(C 7,N 6,H 17) 112.77 -0.007409 3.37 116.13
40. A(C 4,N 6,C 7) 104.85 0.007256 -1.12 103.74
41. A(N 6,C 7,N 8) 113.15 -0.008027 1.37 114.52
42. A(N 8,C 7,H 14) 122.80 0.000118 0.18 122.97
43. A(N 6,C 7,H 14) 123.96 0.008016 -1.60 122.37
44. A(C 5,N 8,C 7) 104.70 0.003779 -0.85 103.85
45. A(H 15,C 9,H 16) 109.45 -0.003052 0.90 110.35
46. A(H 12,C 9,H 16) 109.00 -0.000609 0.11 109.11
47. A(N 2,C 9,H 16) 108.72 0.002432 -0.56 108.16
48. A(H 12,C 9,H 15) 108.61 -0.000298 -0.01 108.60
49. A(N 2,C 9,H 15) 109.24 0.000220 -0.05 109.19
50. A(N 2,C 9,H 12) 111.80 0.001187 -0.35 111.46
51. D(N 2,C 1,N 0,C 3) 17.52 0.002221 -2.50 15.02
52. D(N 2,C 1,N 0,H 13) -163.28 0.003803 -3.71 -166.99
53. D(O 10,C 1,N 0,H 13) 13.25 0.001979 -2.26 11.00
54. D(O 10,C 1,N 0,C 3) -165.95 0.000397 -1.05 -167.00
55. D(C 9,N 2,C 1,N 0) -172.54 -0.000055 -0.30 -172.84
56. D(C 5,N 2,C 1,N 0) -18.06 -0.003126 2.58 -15.48
57. D(C 5,N 2,C 1,O 10) 165.39 -0.001357 1.15 166.54
58. D(C 9,N 2,C 1,O 10) 10.91 0.001714 -1.74 9.17
59. D(O 11,C 3,N 0,H 13) -7.22 -0.001498 1.92 -5.31
60. D(O 11,C 3,N 0,C 1) 171.97 0.000110 0.70 172.68
61. D(C 4,C 3,N 0,C 1) -8.36 -0.000600 1.20 -7.15
62. D(C 4,C 3,N 0,H 13) 172.45 -0.002208 2.41 174.86
63. D(N 6,C 4,C 3,N 0) -177.63 -0.000379 0.89 -176.74
64. D(C 5,C 4,C 3,O 11) -179.54 0.000607 -0.02 -179.56
65. D(C 5,C 4,C 3,N 0) 0.81 0.001364 -0.55 0.26
66. D(N 6,C 4,C 3,O 11) 2.02 -0.001137 1.42 3.44
67. D(N 8,C 5,C 4,N 6) -1.32 0.000339 -0.95 -2.27
68. D(N 2,C 5,C 4,N 6) 175.76 0.000826 -0.69 175.07
69. D(N 2,C 5,C 4,C 3) -3.00 -0.000578 0.44 -2.56
70. D(N 8,C 5,N 2,C 9) -17.59 -0.001231 1.82 -15.77
71. D(N 8,C 5,N 2,C 1) -171.67 0.000430 -0.75 -172.42
72. D(N 8,C 5,C 4,C 3) 179.92 -0.001065 0.18 180.10
73. D(C 4,C 5,N 2,C 9) 165.80 -0.001653 1.48 167.28
74. D(C 4,C 5,N 2,C 1) 11.72 0.000008 -1.09 10.63
75. D(H 17,N 6,C 4,C 5) 125.63 -0.009004 6.63 132.26
76. D(H 17,N 6,C 4,C 3) -55.73 -0.007474 5.38 -50.35
77. D(C 7,N 6,C 4,C 5) 2.70 -0.000313 1.27 3.97
78. D(C 7,N 6,C 4,C 3) -178.66 0.001217 0.02 -178.64
79. D(H 14,C 7,N 6,C 4) 179.94 -0.001288 0.04 179.98
80. D(N 8,C 7,N 6,H 17) -126.19 0.009459 -6.67 -132.86
81. D(N 8,C 7,N 6,C 4) -3.40 0.000688 -1.28 -4.68
82. D(H 14,C 7,N 6,H 17) 57.14 0.007483 -5.34 51.80
83. D(C 5,N 8,C 7,H 14) 179.29 0.001657 -0.62 178.66
84. D(C 5,N 8,C 7,N 6) 2.57 -0.000599 0.70 3.27
85. D(C 7,N 8,C 5,C 4) -0.71 0.000052 0.20 -0.51
86. D(C 7,N 8,C 5,N 2) -177.65 -0.000347 -0.10 -177.75
87. D(H 16,C 9,N 2,C 1) -169.20 -0.000123 0.76 -168.44
88. D(H 15,C 9,N 2,C 5) 156.42 0.001847 -1.69 154.73
89. D(H 15,C 9,N 2,C 1) -49.83 -0.002249 1.50 -48.33
90. D(H 12,C 9,N 2,C 5) -83.35 0.002377 -1.95 -85.30
91. D(H 12,C 9,N 2,C 1) 70.41 -0.001719 1.23 71.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.672 %)
Internal coordinates : 0.000 s ( 0.964 %)
B/P matrices and projection : 0.001 s (25.810 %)
Hessian update/contruction : 0.000 s ( 8.526 %)
Making the step : 0.001 s (41.080 %)
Converting the step to Cartesian: 0.000 s ( 3.182 %)
Storing new data : 0.000 s ( 1.606 %)
Checking convergence : 0.000 s ( 1.547 %)
Final printing : 0.001 s (16.584 %)
Total time : 0.003 s
Time for energy+gradient : 25.954 s
Time for complete geometry iter : 25.985 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.500113 0.619302 -0.199962
C 1.692005 -0.768788 -0.226349
N 0.519379 -1.542941 -0.312486
C 0.310103 1.349815 0.039266
C -0.809348 0.443556 0.108236
C -0.686321 -0.932160 -0.037230
N -2.174686 0.699638 0.263934
C -2.747122 -0.568163 0.288771
N -1.898854 -1.557852 0.069225
C 0.655325 -2.986609 -0.183477
O 2.804356 -1.276334 -0.215036
O 0.300334 2.571362 0.163367
H 0.894363 -3.280512 0.860698
H 2.346262 1.173671 -0.347917
H -3.828914 -0.722473 0.402048
H 1.470416 -3.334830 -0.842883
H -0.302780 -3.450420 -0.479420
H -2.428444 1.325843 1.041663
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.834803 1.170310 -0.377874
1 C 6.0000 0 12.011 3.197426 -1.452799 -0.427737
2 N 7.0000 0 14.007 0.981484 -2.915736 -0.590513
3 C 6.0000 0 12.011 0.586011 2.550781 0.074202
4 C 6.0000 0 12.011 -1.529447 0.838200 0.204537
5 C 6.0000 0 12.011 -1.296959 -1.761528 -0.070354
6 N 7.0000 0 14.007 -4.109561 1.322123 0.498764
7 C 6.0000 0 12.011 -5.191308 -1.073672 0.545699
8 N 7.0000 0 14.007 -3.588313 -2.943914 0.130815
9 C 6.0000 0 12.011 1.238385 -5.643872 -0.346722
10 O 8.0000 0 15.999 5.299465 -2.411921 -0.406359
11 O 8.0000 0 15.999 0.567549 4.859170 0.308719
12 H 1.0000 0 1.008 1.690101 -6.199270 1.626484
13 H 1.0000 0 1.008 4.433792 2.217917 -0.657468
14 H 1.0000 0 1.008 -7.235599 -1.365276 0.759760
15 H 1.0000 0 1.008 2.778683 -6.301915 -1.592818
16 H 1.0000 0 1.008 -0.572172 -6.520349 -0.905972
17 H 1.0000 0 1.008 -4.589093 2.505480 1.968458
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.401539293598 0.00000000 0.00000000
N 2 1 0 1.407758497346 115.57845415 0.00000000
C 1 2 3 1.416687362307 128.96813518 15.02672483
C 4 1 2 1.441954989338 109.64060187 352.90239859
C 3 2 1 1.379322972098 118.19033580 344.46480446
N 5 4 1 1.397843604547 130.42704464 183.27965435
C 7 5 4 1.391264372745 103.70545751 181.34158650
N 8 7 5 1.321834357686 114.53654039 355.33621433
C 3 2 1 1.455782034121 117.52488614 187.10572768
O 2 1 3 1.222724611312 122.37731068 177.93908264
O 4 1 2 1.227873414066 122.46218010 172.73459658
H 10 3 2 1.110774748933 111.45637457 71.61514249
H 1 2 3 1.022342198027 114.89819960 193.06299063
H 8 7 5 1.098597978116 122.34343761 179.97436835
H 10 3 2 1.104738327460 109.18313557 311.64458115
H 10 3 2 1.104839093015 108.15494166 191.55056816
H 7 5 4 1.030237074059 115.85013275 309.68259983
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.648525430830 0.00000000 0.00000000
N 2 1 0 2.660278022685 115.57845415 0.00000000
C 1 2 3 2.677151132148 128.96813518 15.02672483
C 4 1 2 2.724900027290 109.64060187 352.90239859
C 3 2 1 2.606542667492 118.19033580 344.46480446
N 5 4 1 2.641541590648 130.42704464 183.27965435
C 7 5 4 2.629108644369 103.70545751 181.34158650
N 8 7 5 2.497904930435 114.53654039 355.33621433
C 3 2 1 2.751029355172 117.52488614 187.10572768
O 2 1 3 2.310614652585 122.37731068 177.93908264
O 4 1 2 2.320344479707 122.46218010 172.73459658
H 10 3 2 2.099060071958 111.45637457 71.61514249
H 1 2 3 1.931946769422 114.89819960 193.06299063
H 8 7 5 2.076049309918 122.34343761 179.97436835
H 10 3 2 2.087652888545 109.18313557 311.64458115
H 10 3 2 2.087843307849 108.15494166 191.55056816
H 7 5 4 1.946865922983 115.85013275 309.68259983
------------------------------------------------------------------------------
___
/ \ - 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 ... 3680
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9640
la=0 lb=0: 1044 shell pairs
la=1 lb=0: 1308 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 495 shell pairs
la=2 lb=1: 328 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.42
MB left = 4087.58
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= 699.877090351489 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.252e-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 ... 91536
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6459571619575399 0.00e+00 3.07e-04 8.64e-03 1.99e-02 0.700 1.3
2 -600.6470314564401178 -1.07e-03 2.71e-04 7.85e-03 1.53e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6478364439576580 -8.05e-04 2.02e-04 5.72e-03 1.11e-02 0.700 1.1
4 -600.6483992276430399 -5.63e-04 4.86e-04 1.39e-02 7.89e-03 0.000 1.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6497169554747870 -1.32e-03 2.19e-05 4.23e-04 3.45e-04 1.1
*** Restarting incremental Fock matrix formation ***
6 -600.6497176310897430 -6.76e-07 3.06e-05 7.30e-04 1.47e-04 1.3
7 -600.6497151461073827 2.48e-06 2.26e-05 6.13e-04 3.46e-04 1.0
8 -600.6497182297214295 -3.08e-06 9.11e-06 2.34e-04 3.14e-05 1.2
9 -600.6497181104318770 1.19e-07 5.91e-06 1.68e-04 7.21e-05 1.0
10 -600.6497182938262540 -1.83e-07 5.75e-06 1.72e-04 2.90e-05 1.0
11 -600.6497182327952942 6.10e-08 4.13e-06 1.32e-04 5.01e-05 0.9
12 -600.6497183068972845 -7.41e-08 1.79e-06 4.58e-05 6.76e-06 0.9
13 -600.6497182953862648 1.15e-08 1.29e-06 3.35e-05 1.47e-05 0.9
14 -600.6497183075625799 -1.22e-08 5.98e-07 1.55e-05 2.24e-06 0.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.64971830679201 Eh -16344.50977 eV
Components:
Nuclear Repulsion : 699.87709035148919 Eh 19044.62384 eV
Electronic Energy : -1300.52680865828142 Eh -35389.13361 eV
One Electron Energy: -2205.93397237041199 Eh -60026.51508 eV
Two Electron Energy: 905.40716371213068 Eh 24637.38146 eV
Virial components:
Potential Energy : -1195.87609338089123 Eh -32541.44288 eV
Kinetic Energy : 595.22637507409911 Eh 16196.93310 eV
Virial Ratio : 2.00911139603318
DFT components:
N(Alpha) : 43.000007391339 electrons
N(Beta) : 43.000007391339 electrons
N(Total) : 86.000014782677 electrons
E(X) : -75.946307427282 Eh
E(C) : -2.945878127740 Eh
E(XC) : -78.892185555021 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2176e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5477e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.9830e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.4529e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2442e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0024e-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: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021799975
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.671518281383
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 6.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000299446 0.000236489 -0.000035494
2 C : 0.000391194 -0.000071591 -0.000041298
3 N : 0.000200723 -0.000312616 -0.000092744
4 C : 0.000120532 0.000448902 0.000011951
5 C : -0.000337367 0.000126343 0.000038691
6 C : -0.000559966 0.000018176 0.000059541
7 N : -0.000381587 0.000062266 0.000003349
8 C : -0.000022992 0.000004695 0.000008911
9 N : -0.000433798 -0.000189541 0.000008332
10 C : 0.000118510 -0.000512134 -0.000019474
11 O : 0.000431307 -0.000090068 -0.000026193
12 O : 0.000110534 0.000451760 0.000021876
13 H : 0.000037068 -0.000125184 0.000035289
14 H : 0.000161564 0.000107826 -0.000023962
15 H : -0.000082185 -0.000013014 0.000008463
16 H : 0.000034533 -0.000094847 -0.000020715
17 H : 0.000011321 -0.000125908 -0.000019790
18 H : -0.000098837 0.000078446 0.000083267
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 ... 0.0015146901
RMS gradient ... 0.0002061232
MAX gradient ... 0.0005599665
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.006288501 0.001754690 0.001413749
2 C : -0.005683669 0.001400268 0.005422524
3 N : 0.000228964 -0.001339509 -0.012185154
4 C : -0.000945992 -0.006006321 0.000075567
5 C : -0.000108729 -0.000794986 0.000798511
6 C : -0.002556635 -0.001560065 0.007500257
7 N : -0.004931928 0.014692646 -0.018732061
8 C : 0.003512980 -0.000076479 0.003044225
9 N : 0.001410444 0.000301800 0.002843219
10 C : 0.000853234 0.003511550 0.003889503
11 O : -0.000619212 -0.000275792 0.001715180
12 O : -0.000854866 0.001415359 0.000927206
13 H : -0.000310598 -0.000293349 0.000386333
14 H : -0.001968976 -0.000194826 -0.004477744
15 H : 0.000229647 -0.002449945 -0.002938660
16 H : -0.000262501 -0.000451547 -0.000664407
17 H : -0.000054641 -0.000277658 -0.000404320
18 H : 0.005773976 -0.009355836 0.011386072
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000274522 0.0000530527 -0.0000634598
Norm of the Cartesian gradient ... 0.0362022818
RMS gradient ... 0.0049265065
MAX gradient ... 0.0187320610
-------
TIMINGS
-------
Total SCF gradient time .... 8.486 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.259 sec ( 3.0%)
RI-J Coulomb gradient .... 1.610 sec ( 19.0%)
XC gradient .... 6.586 sec ( 77.6%)
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 .... -600.671518281 Eh
Current gradient norm .... 0.036202282 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 .... 0.894260372
Lowest eigenvalues of augmented Hessian:
-0.008151219 0.014120185 0.016801800 0.016885781 0.017071062
Length of the computed step .... 0.500466187
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013120
iter: 5 x= -0.006019 g= 48.749297 f(x)= 0.278664
iter: 10 x= -0.011422 g= 12.381615 f(x)= 0.000000
The output lambda is .... -0.011422 (11 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)= 0.0657471799 RMS(Int)= 0.0475811015
Iter 5: RMS(Cart)= 0.0000048300 RMS(Int)= 0.0000042647
done
Storing new coordinates .... done
The predicted energy change is .... -0.004863893
Previously predicted energy change .... -0.006993194
Actually observed energy change .... -0.007434368
Ratio of predicted to observed change .... 1.063086192
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0074343679 0.0000050000 NO
RMS gradient 0.0021009536 0.0001000000 NO
MAX gradient 0.0076065338 0.0003000000 NO
RMS step 0.0471728177 0.0020000000 NO
MAX step 0.1791790810 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0044 Max(Angles) 4.13
Max(Dihed) 10.27 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) 1.4015 -0.001444 -0.0039 1.3976
2. B(N 2,C 1) 1.4078 -0.001724 -0.0021 1.4057
3. B(C 3,N 0) 1.4167 -0.000529 -0.0026 1.4141
4. B(C 4,C 3) 1.4420 -0.002230 0.0020 1.4440
5. B(C 5,C 4) 1.3888 -0.000861 -0.0009 1.3880
6. B(C 5,N 2) 1.3793 -0.001769 -0.0028 1.3766
7. B(N 6,C 4) 1.3978 -0.002025 0.0003 1.3982
8. B(C 7,N 6) 1.3913 0.002147 -0.0041 1.3872
9. B(N 8,C 7) 1.3218 -0.001902 -0.0031 1.3187
10. B(N 8,C 5) 1.3686 -0.003781 0.0044 1.3730
11. B(C 9,N 2) 1.4558 -0.002164 0.0015 1.4573
12. B(O 10,C 1) 1.2227 -0.000433 0.0004 1.2231
13. B(O 11,C 3) 1.2279 0.001509 -0.0003 1.2276
14. B(H 12,C 9) 1.1108 0.000374 0.0007 1.1115
15. B(H 13,N 0) 1.0223 -0.001087 0.0015 1.0238
16. B(H 14,C 7) 1.0986 -0.000185 0.0012 1.0998
17. B(H 15,C 9) 1.1047 0.000346 -0.0000 1.1047
18. B(H 16,C 9) 1.1048 0.000272 0.0003 1.1051
19. B(H 17,N 6) 1.0302 0.001486 -0.0033 1.0269
20. A(C 1,N 0,H 13) 114.90 0.002378 -1.35 113.55
21. A(C 3,N 0,H 13) 116.11 0.001530 -0.93 115.18
22. A(C 1,N 0,C 3) 128.97 -0.003883 2.26 131.23
23. A(N 0,C 1,N 2) 115.58 0.002677 -1.24 114.34
24. A(N 0,C 1,O 10) 122.38 -0.000823 0.52 122.90
25. A(N 2,C 1,O 10) 122.01 -0.001874 0.76 122.77
26. A(C 1,N 2,C 9) 117.52 -0.000034 0.30 117.83
27. A(C 5,N 2,C 9) 120.20 -0.000570 0.85 121.05
28. A(C 1,N 2,C 5) 118.19 -0.000412 1.06 119.25
29. A(C 4,C 3,O 11) 127.90 -0.001976 0.66 128.56
30. A(N 0,C 3,O 11) 122.46 0.000209 0.33 122.80
31. A(N 0,C 3,C 4) 109.64 0.001769 -0.99 108.65
32. A(C 3,C 4,N 6) 130.43 -0.000964 0.30 130.73
33. A(C 3,C 4,C 5) 123.28 0.000536 -0.02 123.26
34. A(C 5,C 4,N 6) 106.24 0.000457 -0.31 105.93
35. A(N 2,C 5,C 4) 122.48 -0.001134 0.12 122.59
36. A(C 4,C 5,N 8) 111.48 0.001572 0.02 111.51
37. A(N 2,C 5,N 8) 125.98 -0.000423 -0.12 125.86
38. A(C 4,N 6,H 17) 115.85 -0.002869 3.90 119.75
39. A(C 7,N 6,H 17) 116.04 -0.003100 4.13 120.18
40. A(C 4,N 6,C 7) 103.71 -0.002294 0.29 104.00
41. A(N 6,C 7,N 8) 114.54 0.001431 0.06 114.60
42. A(N 8,C 7,H 14) 122.95 -0.003323 0.86 123.81
43. A(N 6,C 7,H 14) 122.34 0.001941 -0.99 121.35
44. A(C 5,N 8,C 7) 103.84 -0.001207 -0.15 103.69
45. A(H 15,C 9,H 16) 110.34 -0.001078 0.72 111.07
46. A(H 12,C 9,H 16) 109.11 0.000264 -0.02 109.09
47. A(N 2,C 9,H 16) 108.15 -0.000062 -0.16 107.99
48. A(H 12,C 9,H 15) 108.60 0.000162 -0.14 108.46
49. A(N 2,C 9,H 15) 109.18 0.000120 -0.07 109.11
50. A(N 2,C 9,H 12) 111.46 0.000570 -0.32 111.14
51. D(N 2,C 1,N 0,C 3) 15.03 0.001770 -4.31 10.72
52. D(N 2,C 1,N 0,H 13) -166.94 0.002751 -6.39 -173.33
53. D(O 10,C 1,N 0,H 13) 11.00 0.002109 -5.28 5.72
54. D(O 10,C 1,N 0,C 3) -167.03 0.001129 -3.19 -170.23
55. D(C 9,N 2,C 1,N 0) -172.89 0.000688 -1.04 -173.93
56. D(C 5,N 2,C 1,N 0) -15.54 -0.002126 4.23 -11.30
57. D(C 5,N 2,C 1,O 10) 166.52 -0.001511 3.13 169.65
58. D(C 9,N 2,C 1,O 10) 9.16 0.001303 -2.14 7.02
59. D(O 11,C 3,N 0,H 13) -5.28 -0.001469 3.82 -1.46
60. D(O 11,C 3,N 0,C 1) 172.73 -0.000466 1.72 174.46
61. D(C 4,C 3,N 0,C 1) -7.10 -0.000910 2.19 -4.91
62. D(C 4,C 3,N 0,H 13) 174.89 -0.001913 4.29 179.17
63. D(N 6,C 4,C 3,N 0) -176.72 -0.000268 1.53 -175.19
64. D(C 5,C 4,C 3,O 11) -179.50 0.000136 -0.02 -179.51
65. D(C 5,C 4,C 3,N 0) 0.32 0.000616 -0.51 -0.18
66. D(N 6,C 4,C 3,O 11) 3.46 -0.000748 2.01 5.47
67. D(N 8,C 5,C 4,N 6) -2.28 -0.000285 -1.48 -3.76
68. D(N 2,C 5,C 4,N 6) 175.10 0.000042 -0.98 174.11
69. D(N 2,C 5,C 4,C 3) -2.56 -0.000620 0.61 -1.94
70. D(N 8,C 5,N 2,C 9) -15.75 -0.001286 3.53 -12.22
71. D(N 8,C 5,N 2,C 1) -172.48 0.001480 -1.68 -174.16
72. D(N 8,C 5,C 4,C 3) -179.93 -0.000947 0.12 -179.82
73. D(C 4,C 5,N 2,C 9) 167.27 -0.001711 2.94 170.21
74. D(C 4,C 5,N 2,C 1) 10.54 0.001055 -2.26 8.27
75. D(H 17,N 6,C 4,C 5) 132.26 -0.007607 10.11 142.37
76. D(H 17,N 6,C 4,C 3) -50.32 -0.006827 8.35 -41.97
77. D(C 7,N 6,C 4,C 5) 3.92 0.000306 2.47 6.39
78. D(C 7,N 6,C 4,C 3) -178.66 0.001086 0.70 -177.95
79. D(H 14,C 7,N 6,C 4) 179.97 -0.000970 -1.05 178.92
80. D(N 8,C 7,N 6,H 17) -132.89 0.007312 -10.27 -143.15
81. D(N 8,C 7,N 6,C 4) -4.66 -0.000476 -2.76 -7.43
82. D(H 14,C 7,N 6,H 17) 51.75 0.006818 -8.56 43.19
83. D(C 5,N 8,C 7,H 14) 178.61 0.001135 0.09 178.70
84. D(C 5,N 8,C 7,N 6) 3.28 0.000361 1.84 5.11
85. D(C 7,N 8,C 5,C 4) -0.51 -0.000061 -0.17 -0.68
86. D(C 7,N 8,C 5,N 2) -177.77 -0.000382 -0.70 -178.47
87. D(H 16,C 9,N 2,C 1) -168.45 -0.000350 1.71 -166.74
88. D(H 15,C 9,N 2,C 5) 154.76 0.001214 -3.03 151.73
89. D(H 15,C 9,N 2,C 1) -48.36 -0.001618 2.45 -45.90
90. D(H 12,C 9,N 2,C 5) -85.27 0.001852 -3.46 -88.73
91. D(H 12,C 9,N 2,C 1) 71.62 -0.000981 2.03 73.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.598 %)
Internal coordinates : 0.000 s ( 0.704 %)
B/P matrices and projection : 0.003 s (52.647 %)
Hessian update/contruction : 0.000 s ( 6.473 %)
Making the step : 0.001 s (24.855 %)
Converting the step to Cartesian: 0.000 s ( 2.040 %)
Storing new data : 0.000 s ( 0.704 %)
Checking convergence : 0.000 s ( 0.827 %)
Final printing : 0.001 s (11.135 %)
Total time : 0.006 s
Time for energy+gradient : 25.427 s
Time for complete geometry iter : 25.460 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.485716 0.602856 -0.181014
C 1.702437 -0.776499 -0.237913
N 0.526013 -1.545220 -0.270222
C 0.308234 1.351511 0.047683
C -0.809038 0.440249 0.128259
C -0.679824 -0.935029 -0.007464
N -2.180013 0.687700 0.251624
C -2.739241 -0.580114 0.324025
N -1.892566 -1.567370 0.107136
C 0.662247 -2.994249 -0.195930
O 2.819645 -1.272891 -0.276306
O 0.308799 2.573797 0.161869
H 0.933380 -3.319197 0.831798
H 2.343134 1.155537 -0.268154
H -3.823416 -0.720378 0.444163
H 1.460669 -3.318331 -0.887194
H -0.308953 -3.443087 -0.472674
H -2.501035 1.422821 0.892761
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.807596 1.139233 -0.342067
1 C 6.0000 0 12.011 3.217140 -1.467370 -0.449590
2 N 7.0000 0 14.007 0.994021 -2.920043 -0.510646
3 C 6.0000 0 12.011 0.582478 2.553985 0.090108
4 C 6.0000 0 12.011 -1.528860 0.831950 0.242374
5 C 6.0000 0 12.011 -1.284681 -1.766948 -0.014105
6 N 7.0000 0 14.007 -4.119628 1.299564 0.475501
7 C 6.0000 0 12.011 -5.176416 -1.096257 0.612319
8 N 7.0000 0 14.007 -3.576431 -2.961901 0.202457
9 C 6.0000 0 12.011 1.251465 -5.658311 -0.370253
10 O 8.0000 0 15.999 5.328356 -2.405415 -0.522142
11 O 8.0000 0 15.999 0.583545 4.863771 0.305887
12 H 1.0000 0 1.008 1.763833 -6.272373 1.571871
13 H 1.0000 0 1.008 4.427881 2.183649 -0.506737
14 H 1.0000 0 1.008 -7.225209 -1.361317 0.839347
15 H 1.0000 0 1.008 2.760264 -6.270736 -1.676553
16 H 1.0000 0 1.008 -0.583837 -6.506492 -0.893224
17 H 1.0000 0 1.008 -4.726270 2.688742 1.687073
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.397435082518 0.00000000 0.00000000
N 2 1 0 1.405684905886 114.26361106 0.00000000
C 1 2 3 1.413948389370 131.17505797 10.72927449
C 4 1 2 1.444017247158 108.61582705 355.17550470
C 3 2 1 1.376741938977 119.09424935 348.59461354
N 5 4 1 1.398579476901 130.67156482 184.82404890
C 7 5 4 1.387562909793 103.76948717 181.97503893
N 8 7 5 1.318550140578 114.62942111 352.64294604
C 3 2 1 1.457313580200 117.66812877 185.95899500
O 2 1 3 1.223123918931 122.92372545 178.97414886
O 4 1 2 1.227608415765 122.80923898 174.54889731
H 10 3 2 1.111453619347 111.13978315 73.61695831
H 1 2 3 1.023824051624 113.54647365 186.74770371
H 8 7 5 1.099791373270 121.30111057 178.95824972
H 10 3 2 1.104695831946 109.10886363 314.07098032
H 10 3 2 1.105111744999 107.99398792 193.24976819
H 7 5 4 1.026895148177 119.22062001 318.16529512
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.640769595892 0.00000000 0.00000000
N 2 1 0 2.656359502711 114.26361106 0.00000000
C 1 2 3 2.671975223408 131.17505797 10.72927449
C 4 1 2 2.728797129787 108.61582705 355.17550470
C 3 2 1 2.601665221751 119.09424935 348.59461354
N 5 4 1 2.642932187865 130.67156482 184.82404890
C 7 5 4 2.622113893096 103.76948717 181.97503893
N 8 7 5 2.491698659536 114.62942111 352.64294604
C 3 2 1 2.753923557822 117.66812877 185.95899500
O 2 1 3 2.311369234628 122.92372545 178.97414886
O 4 1 2 2.319843705493 122.80923898 174.54889731
H 10 3 2 2.100342951122 111.13978315 73.61695831
H 1 2 3 1.934747066891 113.54647365 186.74770371
H 8 7 5 2.078304499930 121.30111057 178.95824972
H 10 3 2 2.087572583662 109.10886363 314.07098032
H 10 3 2 2.088358545428 107.99398792 193.24976819
H 7 5 4 1.940550598307 119.22062001 318.16529512
------------------------------------------------------------------------------
___
/ \ - 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 ... 3677
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9628
la=0 lb=0: 1041 shell pairs
la=1 lb=0: 1308 shell pairs
la=1 lb=1: 435 shell pairs
la=2 lb=0: 495 shell pairs
la=2 lb=1: 327 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.42
MB left = 4087.58
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= 699.651507646371 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.352e-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 ... 91519
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5084
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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6478711662856540 0.00e+00 3.63e-04 1.42e-02 3.28e-02 0.700 1.3
2 -600.6499837935581354 -2.11e-03 3.25e-04 1.29e-02 2.53e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6515883931532471 -1.60e-03 2.44e-04 9.65e-03 1.83e-02 0.700 1.1
4 -600.6527181817501742 -1.13e-03 5.97e-04 2.31e-02 1.30e-02 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6553572305662101 -2.64e-03 4.54e-05 1.38e-03 8.68e-04 1.2
*** Restarting incremental Fock matrix formation ***
6 -600.6553557629719080 1.47e-06 1.22e-04 3.86e-03 4.38e-04 1.4
7 -600.6553117688978318 4.40e-05 9.64e-05 3.15e-03 1.51e-03 1.1
8 -600.6553603582161713 -4.86e-05 1.26e-05 3.08e-04 6.62e-05 1.1
9 -600.6553598644460408 4.94e-07 9.14e-06 2.31e-04 1.83e-04 1.3
10 -600.6553604315087114 -5.67e-07 3.42e-06 1.07e-04 1.57e-05 1.3
11 -600.6553603910991797 4.04e-08 2.32e-06 7.76e-05 3.23e-05 1.0
12 -600.6553604428539757 -5.18e-08 8.81e-07 2.33e-05 3.46e-06 1.0
13 -600.6553604348069939 8.05e-09 6.06e-07 1.59e-05 7.02e-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 : -600.65536044206726 Eh -16344.66330 eV
Components:
Nuclear Repulsion : 699.65150764637144 Eh 19038.48542 eV
Electronic Energy : -1300.30686808843870 Eh -35383.14873 eV
One Electron Energy: -2205.49197955612590 Eh -60014.48784 eV
Two Electron Energy: 905.18511146768719 Eh 24631.33912 eV
Virial components:
Potential Energy : -1195.87108896395102 Eh -32541.30670 eV
Kinetic Energy : 595.21572852188388 Eh 16196.64339 eV
Virial Ratio : 2.00913892503092
DFT components:
N(Alpha) : 43.000004312068 electrons
N(Beta) : 43.000004312068 electrons
N(Total) : 86.000008624136 electrons
E(X) : -75.948743000901 Eh
E(C) : -2.946273873173 Eh
E(XC) : -78.895016874074 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.0470e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5905e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.0585e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 8.6757e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.0195e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.5933e-06 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: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021775139
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.677135581179
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000291696 0.000233617 -0.000036951
2 C : 0.000393450 -0.000071768 -0.000046343
3 N : 0.000202378 -0.000308357 -0.000081700
4 C : 0.000119727 0.000448603 0.000012767
5 C : -0.000339783 0.000118829 0.000043563
6 C : -0.000584413 0.000026958 0.000069158
7 N : -0.000374390 0.000043890 -0.000000218
8 C : 0.000003757 0.000006809 0.000006259
9 N : -0.000432168 -0.000190271 0.000017885
10 C : 0.000118590 -0.000513183 -0.000025489
11 O : 0.000429949 -0.000085992 -0.000038259
12 O : 0.000112683 0.000451272 0.000020708
13 H : 0.000036347 -0.000124864 0.000033195
14 H : 0.000162206 0.000106719 -0.000015308
15 H : -0.000080865 -0.000013245 0.000009567
16 H : 0.000034536 -0.000094980 -0.000022514
17 H : 0.000011361 -0.000126068 -0.000020112
18 H : -0.000105060 0.000092033 0.000073793
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 ... 0.0015195414
RMS gradient ... 0.0002067834
MAX gradient ... 0.0005844132
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.005546070 -0.005971681 0.000932654
2 C : 0.001257666 0.001849890 0.002617672
3 N : -0.002862527 0.003658318 -0.008164444
4 C : 0.002498453 -0.000479163 -0.000528110
5 C : 0.003329762 -0.007463742 0.003819325
6 C : 0.000490054 0.002113642 0.004595986
7 N : -0.008093670 0.016494089 -0.019720339
8 C : 0.010956042 -0.006860648 0.006776315
9 N : -0.004990003 0.000820561 0.000385861
10 C : 0.001783967 0.001479101 0.001764136
11 O : 0.000825529 -0.000593826 0.001429743
12 O : -0.000766622 0.001858635 0.000905677
13 H : -0.000058977 -0.000166920 0.000779911
14 H : -0.000775013 -0.000347410 -0.002267858
15 H : -0.000592500 -0.000877692 -0.002270782
16 H : 0.000132652 -0.000133597 -0.000217360
17 H : -0.000679872 0.000249633 -0.000052924
18 H : 0.003091129 -0.005629188 0.009214537
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000031630 0.0001127527 -0.0000712565
Norm of the Cartesian gradient ... 0.0374500851
RMS gradient ... 0.0050963111
MAX gradient ... 0.0197203391
-------
TIMINGS
-------
Total SCF gradient time .... 9.265 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.265 sec ( 2.9%)
RI-J Coulomb gradient .... 1.661 sec ( 17.9%)
XC gradient .... 7.301 sec ( 78.8%)
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 .... -600.677135581 Eh
Current gradient norm .... 0.037450085 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 .... 0.895284521
Lowest eigenvalues of augmented Hessian:
-0.005607437 0.014120224 0.016064718 0.016806972 0.017007604
Length of the computed step .... 0.497601378
The final length of the internal step .... 0.497601378
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0521627979
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0610517461 RMS(Int)= 0.6538859989
Iter 5: RMS(Cart)= 0.0000049164 RMS(Int)= 0.0000045248
done
Storing new coordinates .... done
The predicted energy change is .... -0.003497939
Previously predicted energy change .... -0.004863893
Actually observed energy change .... -0.005617300
Ratio of predicted to observed change .... 1.154897954
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0056172998 0.0000050000 NO
RMS gradient 0.0020053126 0.0001000000 NO
MAX gradient 0.0056854602 0.0003000000 NO
RMS step 0.0521627979 0.0020000000 NO
MAX step 0.2069149554 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0089 Max(Angles) 5.21
Max(Dihed) 11.86 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) 1.3974 -0.004406 0.0016 1.3991
2. B(N 2,C 1) 1.4057 -0.002361 -0.0006 1.4050
3. B(C 3,N 0) 1.4139 -0.002152 0.0002 1.4141
4. B(C 4,C 3) 1.4440 -0.001528 0.0022 1.4462
5. B(C 5,C 4) 1.3880 -0.002746 0.0022 1.3902
6. B(C 5,N 2) 1.3767 -0.002179 -0.0022 1.3746
7. B(N 6,C 4) 1.3986 0.001502 -0.0056 1.3930
8. B(C 7,N 6) 1.3876 0.004047 -0.0089 1.3786
9. B(N 8,C 7) 1.3186 -0.005656 0.0025 1.3211
10. B(N 8,C 5) 1.3725 -0.000838 0.0018 1.3743
11. B(C 9,N 2) 1.4573 -0.001195 0.0006 1.4579
12. B(O 10,C 1) 1.2231 0.000950 -0.0007 1.2224
13. B(O 11,C 3) 1.2276 0.001935 -0.0011 1.2265
14. B(H 12,C 9) 1.1115 0.000756 -0.0001 1.1113
15. B(H 13,N 0) 1.0238 -0.000644 0.0011 1.0249
16. B(H 14,C 7) 1.0998 0.000448 -0.0001 1.0997
17. B(H 15,C 9) 1.1047 0.000271 0.0001 1.1048
18. B(H 16,C 9) 1.1051 0.000508 -0.0003 1.1048
19. B(H 17,N 6) 1.0269 0.000756 -0.0031 1.0238
20. A(C 1,N 0,H 13) 113.55 -0.001657 -0.79 112.76
21. A(C 3,N 0,H 13) 115.17 -0.001437 -0.52 114.66
22. A(C 1,N 0,C 3) 131.18 0.003112 1.22 132.39
23. A(N 0,C 1,N 2) 114.26 -0.002375 -0.51 113.76
24. A(N 0,C 1,O 10) 122.92 0.001375 0.16 123.08
25. A(N 2,C 1,O 10) 122.80 0.001002 0.35 123.15
26. A(C 1,N 2,C 9) 117.67 -0.001721 0.69 118.36
27. A(C 5,N 2,C 9) 120.85 -0.000081 0.86 121.71
28. A(C 1,N 2,C 5) 119.09 0.001245 0.80 119.89
29. A(C 4,C 3,O 11) 128.57 -0.000099 0.49 129.07
30. A(N 0,C 3,O 11) 122.81 0.001895 0.01 122.82
31. A(N 0,C 3,C 4) 108.62 -0.001793 -0.52 108.10
32. A(C 3,C 4,N 6) 130.67 -0.001585 0.59 131.27
33. A(C 3,C 4,C 5) 123.22 0.000118 0.05 123.26
34. A(C 5,C 4,N 6) 105.97 0.001450 -0.74 105.24
35. A(N 2,C 5,C 4) 122.64 -0.000505 0.04 122.68
36. A(C 4,C 5,N 8) 111.47 0.001376 0.01 111.48
37. A(N 2,C 5,N 8) 125.85 -0.000858 -0.03 125.82
38. A(C 4,N 6,H 17) 119.22 -0.000019 4.45 123.67
39. A(C 7,N 6,H 17) 119.70 -0.000979 5.21 124.92
40. A(C 4,N 6,C 7) 103.77 -0.005469 1.09 104.86
41. A(N 6,C 7,N 8) 114.63 0.004216 -0.68 113.95
42. A(N 8,C 7,H 14) 123.74 -0.002990 1.08 124.82
43. A(N 6,C 7,H 14) 121.30 -0.001390 -0.53 120.77
44. A(C 5,N 8,C 7) 103.66 -0.001948 0.02 103.68
45. A(H 15,C 9,H 16) 111.06 0.000026 0.57 111.62
46. A(H 12,C 9,H 16) 109.10 0.000372 -0.01 109.09
47. A(N 2,C 9,H 16) 107.99 -0.000831 0.01 108.00
48. A(H 12,C 9,H 15) 108.45 0.000151 -0.15 108.30
49. A(N 2,C 9,H 15) 109.11 0.000190 -0.14 108.96
50. A(N 2,C 9,H 12) 111.14 0.000092 -0.26 110.88
51. D(N 2,C 1,N 0,C 3) 10.73 0.000987 -4.93 5.80
52. D(N 2,C 1,N 0,H 13) -173.25 0.001231 -6.30 -179.55
53. D(O 10,C 1,N 0,H 13) 5.72 0.001367 -5.75 -0.03
54. D(O 10,C 1,N 0,C 3) -170.30 0.001123 -4.38 -174.68
55. D(C 9,N 2,C 1,N 0) -174.04 0.000966 -1.88 -175.92
56. D(C 5,N 2,C 1,N 0) -11.41 -0.001028 4.98 -6.42
57. D(C 5,N 2,C 1,O 10) 169.62 -0.001168 4.43 174.05
58. D(C 9,N 2,C 1,O 10) 6.98 0.000826 -2.43 4.56
59. D(O 11,C 3,N 0,H 13) -1.42 -0.000680 3.55 2.13
60. D(O 11,C 3,N 0,C 1) 174.55 -0.000436 2.15 176.70
61. D(C 4,C 3,N 0,C 1) -4.82 -0.000672 2.36 -2.47
62. D(C 4,C 3,N 0,H 13) 179.21 -0.000916 3.76 182.97
63. D(N 6,C 4,C 3,N 0) -175.18 0.000429 0.19 -174.99
64. D(C 5,C 4,C 3,O 11) -179.42 -0.000073 0.12 -179.30
65. D(C 5,C 4,C 3,N 0) -0.09 0.000195 -0.11 -0.20
66. D(N 6,C 4,C 3,O 11) 5.50 0.000160 0.41 5.91
67. D(N 8,C 5,C 4,N 6) -3.73 -0.001261 -0.13 -3.86
68. D(N 2,C 5,C 4,N 6) 174.19 -0.000891 0.53 174.72
69. D(N 2,C 5,C 4,C 3) -1.94 -0.000586 0.77 -1.17
70. D(N 8,C 5,N 2,C 9) -12.21 -0.000672 4.54 -7.67
71. D(N 8,C 5,N 2,C 1) -174.28 0.001668 -2.48 -176.76
72. D(N 8,C 5,C 4,C 3) -179.85 -0.000956 0.10 -179.75
73. D(C 4,C 5,N 2,C 9) 170.18 -0.001146 3.77 173.95
74. D(C 4,C 5,N 2,C 1) 8.12 0.001194 -3.25 4.87
75. D(H 17,N 6,C 4,C 5) 142.44 -0.005327 10.19 152.62
76. D(H 17,N 6,C 4,C 3) -41.83 -0.005556 9.92 -31.91
77. D(C 7,N 6,C 4,C 5) 6.25 0.001956 -0.95 5.30
78. D(C 7,N 6,C 4,C 3) -178.02 0.001727 -1.21 -179.24
79. D(H 14,C 7,N 6,C 4) 178.96 -0.001134 -1.16 177.80
80. D(N 8,C 7,N 6,H 17) -143.28 0.003924 -9.22 -152.50
81. D(N 8,C 7,N 6,C 4) -7.36 -0.002896 1.48 -5.88
82. D(H 14,C 7,N 6,H 17) 43.03 0.005685 -11.86 31.18
83. D(C 5,N 8,C 7,H 14) 178.58 0.000702 0.85 179.43
84. D(C 5,N 8,C 7,N 6) 5.07 0.002381 -1.52 3.55
85. D(C 7,N 8,C 5,C 4) -0.64 -0.000573 1.05 0.41
86. D(C 7,N 8,C 5,N 2) -178.48 -0.000969 0.36 -178.11
87. D(H 16,C 9,N 2,C 1) -166.75 -0.000574 2.46 -164.29
88. D(H 15,C 9,N 2,C 5) 151.76 0.000869 -3.94 147.82
89. D(H 15,C 9,N 2,C 1) -45.93 -0.000928 3.06 -42.87
90. D(H 12,C 9,N 2,C 5) -88.70 0.001235 -4.38 -93.08
91. D(H 12,C 9,N 2,C 1) 73.62 -0.000562 2.61 76.23
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.110 %)
Internal coordinates : 0.000 s ( 0.137 %)
B/P matrices and projection : 0.001 s ( 3.406 %)
Hessian update/contruction : 0.034 s (91.645 %)
Making the step : 0.001 s ( 2.299 %)
Converting the step to Cartesian: 0.000 s ( 0.409 %)
Storing new data : 0.000 s ( 0.145 %)
Checking convergence : 0.000 s ( 0.162 %)
Final printing : 0.001 s ( 1.683 %)
Total time : 0.037 s
Time for energy+gradient : 26.245 s
Time for complete geometry iter : 26.313 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.480086 0.596737 -0.163659
C 1.708914 -0.780471 -0.246860
N 0.534515 -1.550694 -0.211468
C 0.307116 1.355072 0.054535
C -0.808356 0.439216 0.149191
C -0.673171 -0.939376 0.030126
N -2.178137 0.672241 0.266587
C -2.739681 -0.586568 0.331996
N -1.883495 -1.575347 0.150896
C 0.666224 -3.002584 -0.202194
O 2.825486 -1.266990 -0.350798
O 0.314343 2.577562 0.153620
H 0.972540 -3.365995 0.802361
H 2.344730 1.145883 -0.198700
H -3.824561 -0.711828 0.461234
H 1.443764 -3.297232 -0.929657
H -0.316965 -3.436261 -0.458993
H -2.557167 1.488740 0.754232
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.796958 1.127669 -0.309271
1 C 6.0000 0 12.011 3.229380 -1.474876 -0.466498
2 N 7.0000 0 14.007 1.010087 -2.930387 -0.399616
3 C 6.0000 0 12.011 0.580365 2.560715 0.103055
4 C 6.0000 0 12.011 -1.527571 0.829997 0.281930
5 C 6.0000 0 12.011 -1.272108 -1.775163 0.056930
6 N 7.0000 0 14.007 -4.116082 1.270351 0.503777
7 C 6.0000 0 12.011 -5.177248 -1.108452 0.627381
8 N 7.0000 0 14.007 -3.559290 -2.976974 0.285152
9 C 6.0000 0 12.011 1.258982 -5.674062 -0.382091
10 O 8.0000 0 15.999 5.339396 -2.394265 -0.662912
11 O 8.0000 0 15.999 0.594023 4.870887 0.290300
12 H 1.0000 0 1.008 1.837834 -6.360810 1.516242
13 H 1.0000 0 1.008 4.430897 2.165405 -0.375489
14 H 1.0000 0 1.008 -7.227372 -1.345160 0.871606
15 H 1.0000 0 1.008 2.728319 -6.230865 -1.756797
16 H 1.0000 0 1.008 -0.598977 -6.493591 -0.867371
17 H 1.0000 0 1.008 -4.832346 2.813310 1.425291
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.398565548210 0.00000000 0.00000000
N 2 1 0 1.404887848675 113.67829947 0.00000000
C 1 2 3 1.413697479492 132.31182345 5.82946091
C 4 1 2 1.446384884181 108.07898923 357.58583942
C 3 2 1 1.374984489283 119.66338836 353.52913299
N 5 4 1 1.394410964298 131.09307031 184.98427040
C 7 5 4 1.379930774864 104.55411617 180.78810906
N 8 7 5 1.320430225247 114.37696498 354.36885786
C 3 2 1 1.457881487689 118.07528489 184.00346257
O 2 1 3 1.222389951178 123.12310361 179.47588374
O 4 1 2 1.226520592606 122.83600955 176.71583996
H 10 3 2 1.111317677083 110.87418901 76.24286945
H 1 2 3 1.024889255315 112.80272004 180.48891403
H 8 7 5 1.099706924256 120.72552555 178.04927481
H 10 3 2 1.104802293828 108.96522053 317.13883361
H 10 3 2 1.104845226656 108.00111744 195.71010824
H 7 5 4 1.023783312193 122.48410273 328.37294860
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.642905866455 0.00000000 0.00000000
N 2 1 0 2.654853282870 113.67829947 0.00000000
C 1 2 3 2.671501072454 132.31182345 5.82946091
C 4 1 2 2.733271315345 108.07898923 357.58583942
C 3 2 1 2.598344123134 119.66338836 353.52913299
N 5 4 1 2.635054840661 131.09307031 184.98427040
C 7 5 4 2.607691248264 104.55411617 180.78810906
N 8 7 5 2.495251504669 114.37696498 354.36885786
C 3 2 1 2.754996747446 118.07528489 184.00346257
O 2 1 3 2.309982236584 123.12310361 179.47588374
O 4 1 2 2.317788017640 122.83600955 176.71583996
H 10 3 2 2.100086057472 110.87418901 76.24286945
H 1 2 3 1.936760010144 112.80272004 180.48891403
H 8 7 5 2.078144914420 120.72552555 178.04927481
H 10 3 2 2.087773767463 108.96522053 317.13883361
H 10 3 2 2.087854898750 108.00111744 195.71010824
H 7 5 4 1.934670080523 122.48410273 328.37294860
------------------------------------------------------------------------------
___
/ \ - 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 ... 3679
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9629
la=0 lb=0: 1042 shell pairs
la=1 lb=0: 1308 shell pairs
la=1 lb=1: 435 shell pairs
la=2 lb=0: 496 shell pairs
la=2 lb=1: 327 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.42
MB left = 4087.58
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= 699.327931105486 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.387e-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 ... 0.002 sec
Total time needed ... 0.009 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 ... 91533
Total number of batches ... 1439
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6511464221298411 0.00e+00 3.69e-04 1.56e-02 3.57e-02 0.700 1.4
2 -600.6535269800594961 -2.38e-03 3.30e-04 1.41e-02 2.76e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6553374328891550 -1.81e-03 2.49e-04 1.05e-02 2.00e-02 0.700 1.1
4 -600.6566122308731792 -1.27e-03 6.05e-04 2.51e-02 1.42e-02 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6595851866575231 -2.97e-03 4.28e-05 1.21e-03 7.88e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -600.6595843763955145 8.10e-07 1.09e-04 3.48e-03 3.57e-04 1.7
7 -600.6595496034060488 3.48e-05 8.58e-05 2.75e-03 1.22e-03 1.3
8 -600.6595881828179699 -3.86e-05 1.18e-05 3.55e-04 6.52e-05 1.2
9 -600.6595877714528342 4.11e-07 8.35e-06 2.65e-04 1.60e-04 1.1
10 -600.6595882644246558 -4.93e-07 3.05e-06 1.15e-04 1.30e-05 1.2
11 -600.6595882311260084 3.33e-08 2.12e-06 8.68e-05 3.38e-05 1.3
12 -600.6595882690526196 -3.79e-08 9.51e-07 3.07e-05 5.58e-06 1.1
13 -600.6595882658468781 3.21e-09 6.46e-07 2.13e-05 1.11e-05 1.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.65958827006875 Eh -16344.77835 eV
Components:
Nuclear Repulsion : 699.32793110548550 Eh 19029.68046 eV
Electronic Energy : -1299.98751937555426 Eh -35374.45880 eV
One Electron Energy: -2204.87823095261047 Eh -59997.78689 eV
Two Electron Energy: 904.89071157705609 Eh 24623.32809 eV
Virial components:
Potential Energy : -1195.85225236641099 Eh -32540.79413 eV
Kinetic Energy : 595.19266409634224 Eh 16196.01578 eV
Virial Ratio : 2.00918513366092
DFT components:
N(Alpha) : 42.999998961320 electrons
N(Beta) : 42.999998961320 electrons
N(Total) : 85.999997922640 electrons
E(X) : -75.950204021087 Eh
E(C) : -2.946616526928 Eh
E(XC) : -78.896820548015 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.2057e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.1275e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.4577e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 7.8761e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1056e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2980e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021747579
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.681335849538
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000288921 0.000233163 -0.000038211
2 C : 0.000396105 -0.000070811 -0.000052202
3 N : 0.000204582 -0.000308258 -0.000066325
4 C : 0.000119399 0.000449465 0.000012454
5 C : -0.000324860 0.000124090 0.000045196
6 C : -0.000574500 0.000028447 0.000068959
7 N : -0.000366192 0.000025793 0.000006899
8 C : -0.000023485 0.000003128 0.000011071
9 N : -0.000429871 -0.000190384 0.000029858
10 C : 0.000118251 -0.000514308 -0.000031151
11 O : 0.000428048 -0.000082643 -0.000053196
12 O : 0.000113710 0.000450746 0.000017444
13 H : 0.000035327 -0.000124185 0.000031203
14 H : 0.000162279 0.000105684 -0.000008355
15 H : -0.000081870 -0.000013391 0.000009472
16 H : 0.000034772 -0.000094991 -0.000024240
17 H : 0.000011250 -0.000126189 -0.000020019
18 H : -0.000111865 0.000104645 0.000061144
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 ... 0.0015109847
RMS gradient ... 0.0002056190
MAX gradient ... 0.0005744998
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.010830023 -0.007912834 -0.000484842
2 C : 0.006213625 0.000862372 0.000800764
3 N : -0.004637538 0.004889529 -0.003771450
4 C : 0.003617162 0.004255625 -0.001071514
5 C : 0.003357325 -0.009284797 0.004365145
6 C : 0.002837419 0.003311404 0.001351125
7 N : -0.008034024 0.014297952 -0.014013686
8 C : 0.011436253 -0.008975592 0.002838170
9 N : -0.005996382 0.000108423 0.001950568
10 C : 0.001395503 -0.000199148 -0.000027080
11 O : 0.000279262 -0.000202025 0.000436369
12 O : -0.000154233 0.000710923 0.000496537
13 H : 0.000095386 0.000041444 0.000734628
14 H : 0.000167878 -0.000437734 0.000302255
15 H : -0.000826371 0.000748561 -0.001151522
16 H : 0.000437449 0.000248410 0.000127867
17 H : -0.000757552 0.000498616 0.000365262
18 H : 0.001398863 -0.002961128 0.006751404
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000231643 0.0001188143 -0.0000812920
Norm of the Cartesian gradient ... 0.0351860865
RMS gradient ... 0.0047882199
MAX gradient ... 0.0142979522
-------
TIMINGS
-------
Total SCF gradient time .... 9.957 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.317 sec ( 3.2%)
RI-J Coulomb gradient .... 1.724 sec ( 17.3%)
XC gradient .... 7.879 sec ( 79.1%)
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 .... -600.681335850 Eh
Current gradient norm .... 0.035186086 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 .... 0.905394699
Lowest eigenvalues of augmented Hessian:
-0.003831994 0.012304453 0.014120712 0.016826502 0.017151297
Length of the computed step .... 0.468934587
The final length of the internal step .... 0.468934587
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0491577017
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0514369561 RMS(Int)= 0.9281359573
Iter 5: RMS(Cart)= 0.0000030620 RMS(Int)= 0.0000028393
done
Storing new coordinates .... done
The predicted energy change is .... -0.002337324
Previously predicted energy change .... -0.003497939
Actually observed energy change .... -0.004200268
Ratio of predicted to observed change .... 1.200783599
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0042002684 0.0000050000 NO
RMS gradient 0.0019957482 0.0001000000 NO
MAX gradient 0.0062975790 0.0003000000 NO
RMS step 0.0491577017 0.0020000000 NO
MAX step 0.2004783959 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0105 Max(Angles) 3.72
Max(Dihed) 11.49 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) 1.3986 -0.004008 0.0057 1.4043
2. B(N 2,C 1) 1.4049 -0.001713 0.0009 1.4058
3. B(C 3,N 0) 1.4137 -0.002320 0.0029 1.4166
4. B(C 4,C 3) 1.4464 -0.000103 0.0011 1.4475
5. B(C 5,C 4) 1.3903 -0.002495 0.0042 1.3945
6. B(C 5,N 2) 1.3750 -0.002595 0.0016 1.3765
7. B(N 6,C 4) 1.3944 0.002630 -0.0077 1.3867
8. B(C 7,N 6) 1.3799 0.003932 -0.0105 1.3695
9. B(N 8,C 7) 1.3204 -0.005699 0.0072 1.3276
10. B(N 8,C 5) 1.3726 0.000849 -0.0017 1.3709
11. B(C 9,N 2) 1.4579 -0.000474 0.0004 1.4583
12. B(O 10,C 1) 1.2224 0.000298 -0.0006 1.2218
13. B(O 11,C 3) 1.2265 0.000748 -0.0010 1.2255
14. B(H 12,C 9) 1.1113 0.000678 -0.0011 1.1103
15. B(H 13,N 0) 1.0249 -0.000103 0.0005 1.0254
16. B(H 14,C 7) 1.0997 0.000595 -0.0012 1.0985
17. B(H 15,C 9) 1.1048 0.000157 0.0000 1.1048
18. B(H 16,C 9) 1.1048 0.000392 -0.0007 1.1042
19. B(H 17,N 6) 1.0238 0.000335 -0.0026 1.0211
20. A(C 1,N 0,H 13) 112.80 -0.003554 0.16 112.97
21. A(C 3,N 0,H 13) 114.70 -0.002756 0.18 114.87
22. A(C 1,N 0,C 3) 132.31 0.006298 -0.41 131.90
23. A(N 0,C 1,N 2) 113.68 -0.004585 0.42 114.10
24. A(N 0,C 1,O 10) 123.12 0.002369 -0.29 122.83
25. A(N 2,C 1,O 10) 123.20 0.002219 -0.13 123.06
26. A(C 1,N 2,C 9) 118.08 -0.001991 0.73 118.81
27. A(C 5,N 2,C 9) 121.40 0.000143 0.48 121.88
28. A(C 1,N 2,C 5) 119.66 0.001666 0.16 119.82
29. A(C 4,C 3,O 11) 129.08 0.001524 0.04 129.12
30. A(N 0,C 3,O 11) 122.84 0.002041 -0.31 122.52
31. A(N 0,C 3,C 4) 108.08 -0.003566 0.26 108.34
32. A(C 3,C 4,N 6) 131.09 -0.001356 0.60 131.69
33. A(C 3,C 4,C 5) 123.18 -0.000302 0.08 123.26
34. A(C 5,C 4,N 6) 105.57 0.001626 -0.67 104.90
35. A(N 2,C 5,C 4) 122.77 0.000451 -0.12 122.66
36. A(C 4,C 5,N 8) 111.48 0.000979 -0.06 111.42
37. A(N 2,C 5,N 8) 125.73 -0.001418 0.17 125.90
38. A(C 4,N 6,H 17) 122.48 0.001837 2.81 125.29
39. A(C 7,N 6,H 17) 123.66 0.000695 3.72 127.38
40. A(C 4,N 6,C 7) 104.55 -0.005601 1.59 106.14
41. A(N 6,C 7,N 8) 114.38 0.004768 -0.98 113.39
42. A(N 8,C 7,H 14) 124.78 -0.001542 0.96 125.75
43. A(N 6,C 7,H 14) 120.73 -0.003270 0.29 121.02
44. A(C 5,N 8,C 7) 103.70 -0.001972 0.39 104.09
45. A(H 15,C 9,H 16) 111.63 0.000801 0.13 111.76
46. A(H 12,C 9,H 16) 109.09 0.000343 -0.02 109.06
47. A(N 2,C 9,H 16) 108.00 -0.000929 0.17 108.17
48. A(H 12,C 9,H 15) 108.30 0.000202 -0.13 108.17
49. A(N 2,C 9,H 15) 108.97 -0.000077 -0.09 108.87
50. A(N 2,C 9,H 12) 110.87 -0.000342 -0.07 110.81
51. D(N 2,C 1,N 0,C 3) 5.83 0.000257 -3.73 2.10
52. D(N 2,C 1,N 0,H 13) -179.51 -0.000178 -2.49 -182.00
53. D(O 10,C 1,N 0,H 13) -0.04 0.000169 -2.36 -2.39
54. D(O 10,C 1,N 0,C 3) -174.69 0.000605 -3.60 -178.30
55. D(C 9,N 2,C 1,N 0) -176.00 0.000836 -2.64 -178.64
56. D(C 5,N 2,C 1,N 0) -6.47 -0.000249 3.90 -2.57
57. D(C 5,N 2,C 1,O 10) 174.05 -0.000598 3.77 177.82
58. D(C 9,N 2,C 1,O 10) 4.53 0.000487 -2.78 1.75
59. D(O 11,C 3,N 0,H 13) 2.13 0.000181 1.11 3.25
60. D(O 11,C 3,N 0,C 1) 176.72 -0.000283 2.34 179.05
61. D(C 4,C 3,N 0,C 1) -2.41 -0.000250 1.75 -0.66
62. D(C 4,C 3,N 0,H 13) -177.00 0.000214 0.53 -176.47
63. D(N 6,C 4,C 3,N 0) -175.02 0.000529 -0.38 -175.39
64. D(C 5,C 4,C 3,O 11) -179.30 0.000107 -0.56 -179.86
65. D(C 5,C 4,C 3,N 0) -0.24 0.000072 0.06 -0.18
66. D(N 6,C 4,C 3,O 11) 5.93 0.000564 -1.00 4.93
67. D(N 8,C 5,C 4,N 6) -3.74 -0.001326 1.15 -2.59
68. D(N 2,C 5,C 4,N 6) 174.77 -0.000866 1.21 175.98
69. D(N 2,C 5,C 4,C 3) -1.14 -0.000392 0.82 -0.32
70. D(N 8,C 5,N 2,C 9) -7.74 -0.000079 3.79 -3.95
71. D(N 8,C 5,N 2,C 1) -176.91 0.001264 -3.04 -179.95
72. D(N 8,C 5,C 4,C 3) -179.66 -0.000853 0.77 -178.88
73. D(C 4,C 5,N 2,C 9) 173.96 -0.000649 3.76 177.73
74. D(C 4,C 5,N 2,C 1) 4.80 0.000694 -3.07 1.73
75. D(H 17,N 6,C 4,C 5) 152.91 -0.003425 10.73 163.64
76. D(H 17,N 6,C 4,C 3) -31.63 -0.003873 11.12 -20.50
77. D(C 7,N 6,C 4,C 5) 5.32 0.001463 -0.71 4.61
78. D(C 7,N 6,C 4,C 3) -179.21 0.001015 -0.32 -179.53
79. D(H 14,C 7,N 6,C 4) 178.05 -0.001016 -0.39 177.66
80. D(N 8,C 7,N 6,H 17) -152.72 0.002749 -10.81 -163.53
81. D(N 8,C 7,N 6,C 4) -5.63 -0.001776 0.29 -5.34
82. D(H 14,C 7,N 6,H 17) 30.96 0.003508 -11.49 19.47
83. D(C 5,N 8,C 7,H 14) 179.46 0.000345 1.18 180.64
84. D(C 5,N 8,C 7,N 6) 3.31 0.001199 0.37 3.68
85. D(C 7,N 8,C 5,C 4) 0.40 0.000166 -1.02 -0.62
86. D(C 7,N 8,C 5,N 2) -178.06 -0.000346 -1.05 -179.11
87. D(H 16,C 9,N 2,C 1) -164.29 -0.000676 2.61 -161.68
88. D(H 15,C 9,N 2,C 5) 147.80 0.000633 -3.78 144.02
89. D(H 15,C 9,N 2,C 1) -42.86 -0.000310 2.81 -40.05
90. D(H 12,C 9,N 2,C 5) -93.09 0.000626 -4.04 -97.13
91. D(H 12,C 9,N 2,C 1) 76.24 -0.000317 2.56 78.80
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.090 %)
Internal coordinates : 0.000 s ( 0.098 %)
B/P matrices and projection : 0.005 s (13.126 %)
Hessian update/contruction : 0.031 s (81.968 %)
Making the step : 0.001 s ( 2.207 %)
Converting the step to Cartesian: 0.000 s ( 0.471 %)
Storing new data : 0.000 s ( 0.153 %)
Checking convergence : 0.000 s ( 0.193 %)
Final printing : 0.001 s ( 1.688 %)
Total time : 0.038 s
Time for energy+gradient : 28.936 s
Time for complete geometry iter : 29.017 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.486816 0.601771 -0.141579
C 1.711345 -0.780676 -0.238888
N 0.543997 -1.559146 -0.152395
C 0.306086 1.355810 0.066036
C -0.808284 0.437556 0.168279
C -0.669658 -0.946006 0.064220
N -2.173628 0.656713 0.288169
C -2.745047 -0.587468 0.351590
N -1.879876 -1.577643 0.171398
C 0.668383 -3.010947 -0.209811
O 2.823858 -1.262090 -0.391633
O 0.309879 2.579010 0.141560
H 0.997633 -3.417545 0.769442
H 2.351547 1.151904 -0.172649
H -3.829029 -0.703106 0.487070
H 1.429451 -3.274899 -0.965927
H -0.321157 -3.431751 -0.460577
H -2.586130 1.530615 0.618144
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.809676 1.137183 -0.267546
1 C 6.0000 0 12.011 3.233974 -1.475264 -0.451432
2 N 7.0000 0 14.007 1.028006 -2.946358 -0.287986
3 C 6.0000 0 12.011 0.578419 2.562110 0.124789
4 C 6.0000 0 12.011 -1.527436 0.826861 0.318001
5 C 6.0000 0 12.011 -1.265471 -1.787692 0.121358
6 N 7.0000 0 14.007 -4.107561 1.241008 0.544561
7 C 6.0000 0 12.011 -5.187387 -1.110153 0.664409
8 N 7.0000 0 14.007 -3.552452 -2.981313 0.323896
9 C 6.0000 0 12.011 1.263061 -5.689866 -0.396485
10 O 8.0000 0 15.999 5.336318 -2.385004 -0.740079
11 O 8.0000 0 15.999 0.585587 4.873622 0.267510
12 H 1.0000 0 1.008 1.885253 -6.458223 1.454034
13 H 1.0000 0 1.008 4.443780 2.176783 -0.326259
14 H 1.0000 0 1.008 -7.235816 -1.328677 0.920428
15 H 1.0000 0 1.008 2.701271 -6.188661 -1.825338
16 H 1.0000 0 1.008 -0.606898 -6.485070 -0.870363
17 H 1.0000 0 1.008 -4.887077 2.892442 1.168123
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.403938078766 0.00000000 0.00000000
N 2 1 0 1.405772695661 114.09316900 0.00000000
C 1 2 3 1.416263731828 131.89408441 2.10312356
C 4 1 2 1.447572290386 108.32558067 359.27322375
C 3 2 1 1.376888717225 119.67194948 357.53668481
N 5 4 1 1.388007770646 131.54382569 184.51273283
C 7 5 4 1.370594138773 105.71023491 180.34165397
N 8 7 5 1.327190814431 113.52793500 354.70912594
C 3 2 1 1.458251037368 118.55901834 181.44823100
O 2 1 3 1.221791909563 122.83897971 179.67275640
O 4 1 2 1.225534916495 122.53762356 178.95896879
H 10 3 2 1.110253695487 110.80378159 78.83522206
H 1 2 3 1.025363748825 113.03778073 177.92605934
H 8 7 5 1.098518653470 120.84126263 177.73513153
H 10 3 2 1.104810771621 108.87832568 319.98700679
H 10 3 2 1.104150053828 108.17519768 198.33142462
H 7 5 4 1.021148972865 124.08343936 339.52570857
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.653058477852 0.00000000 0.00000000
N 2 1 0 2.656525401344 114.09316900 0.00000000
C 1 2 3 2.676350586561 131.89408441 2.10312356
C 4 1 2 2.735515187883 108.32558067 359.27322375
C 3 2 1 2.601942592441 119.67194948 357.53668481
N 5 4 1 2.622954558275 131.54382569 184.51273283
C 7 5 4 2.590047563039 105.71023491 180.34165397
N 8 7 5 2.508027166730 113.52793500 354.70912594
C 3 2 1 2.755695095133 118.55901834 181.44823100
O 2 1 3 2.308852101715 122.83897971 179.67275640
O 4 1 2 2.315925359734 122.53762356 178.95896879
H 10 3 2 2.098075423645 110.80378159 78.83522206
H 1 2 3 1.937656672931 113.03778073 177.92605934
H 8 7 5 2.075899408062 120.84126263 177.73513153
H 10 3 2 2.087789788170 108.87832568 319.98700679
H 10 3 2 2.086541212490 108.17519768 198.33142462
H 7 5 4 1.929691900650 124.08343936 339.52570857
------------------------------------------------------------------------------
___
/ \ - 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 ... 3673
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9621
la=0 lb=0: 1041 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 326 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 698.819229903784 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.374e-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 ... 91537
Total number of batches ... 1437
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6561820201945920 0.00e+00 3.21e-04 1.59e-02 2.91e-02 0.700 1.5
2 -600.6579352856515470 -1.75e-03 2.86e-04 1.44e-02 2.21e-02 0.700 1.3
***Turning on AO-DIIS***
3 -600.6592658337845023 -1.33e-03 2.16e-04 1.07e-02 1.57e-02 0.700 1.3
4 -600.6602027874835130 -9.37e-04 5.24e-04 2.55e-02 1.11e-02 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6623876922237741 -2.18e-03 2.81e-05 5.78e-04 3.70e-04 1.3
*** Restarting incremental Fock matrix formation ***
6 -600.6623883280092286 -6.36e-07 5.63e-05 1.67e-03 1.78e-04 1.7
7 -600.6623793214880607 9.01e-06 4.34e-05 1.36e-03 5.91e-04 1.4
8 -600.6623897052670600 -1.04e-05 1.04e-05 2.72e-04 5.03e-05 1.4
9 -600.6623893701773795 3.35e-07 7.04e-06 2.14e-04 9.13e-05 1.4
10 -600.6623897769275118 -4.07e-07 2.08e-06 4.82e-05 9.57e-06 1.4
11 -600.6623897660747389 1.09e-08 1.43e-06 3.99e-05 1.88e-05 1.2
12 -600.6623897773260978 -1.13e-08 7.46e-07 2.23e-05 3.70e-06 1.3
13 -600.6623897721578942 5.17e-09 5.16e-07 1.54e-05 7.74e-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 : -600.66238977916760 Eh -16344.85458 eV
Components:
Nuclear Repulsion : 698.81922990378416 Eh 19015.83799 eV
Electronic Energy : -1299.48161968295176 Eh -35360.69257 eV
One Electron Energy: -2203.90442859481527 Eh -59971.28838 eV
Two Electron Energy: 904.42280891186351 Eh 24610.59581 eV
Virial components:
Potential Energy : -1195.82107844849861 Eh -32539.94584 eV
Kinetic Energy : 595.15868866933113 Eh 16195.09126 eV
Virial Ratio : 2.00924745150263
DFT components:
N(Alpha) : 43.000005651053 electrons
N(Beta) : 43.000005651053 electrons
N(Total) : 86.000011302106 electrons
E(X) : -75.947879897031 Eh
E(C) : -2.946475224834 Eh
E(XC) : -78.894355121865 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.1682e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5380e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.1649e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.6975e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.7437e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4881e-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: 21.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021716727
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684106505906
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 8.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000292595 0.000234892 -0.000033851
2 C : 0.000399647 -0.000068833 -0.000054924
3 N : 0.000206881 -0.000312311 -0.000051889
4 C : 0.000119487 0.000450694 0.000011940
5 C : -0.000301653 0.000137221 0.000046137
6 C : -0.000522736 0.000017491 0.000064889
7 N : -0.000362855 0.000014037 0.000018790
8 C : -0.000101559 -0.000002666 0.000021256
9 N : -0.000428720 -0.000185991 0.000035008
10 C : 0.000118207 -0.000515559 -0.000038222
11 O : 0.000426497 -0.000080796 -0.000062279
12 O : 0.000112847 0.000450520 0.000013055
13 H : 0.000034126 -0.000123338 0.000029045
14 H : 0.000161698 0.000105617 -0.000007962
15 H : -0.000084358 -0.000013558 0.000010088
16 H : 0.000035111 -0.000094835 -0.000025853
17 H : 0.000011041 -0.000126113 -0.000020608
18 H : -0.000116255 0.000113527 0.000045382
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 ... 0.0014931564
RMS gradient ... 0.0002031928
MAX gradient ... 0.0005227361
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.006889972 -0.003764200 -0.001382347
2 C : 0.006353053 -0.000680640 -0.000299116
3 N : -0.003234504 0.001640889 -0.000477323
4 C : 0.001602385 0.005633017 0.000085046
5 C : 0.000245028 -0.005972069 0.004509836
6 C : 0.003634747 0.002227397 0.001137284
7 N : -0.006350595 0.007363908 -0.011271736
8 C : 0.006202983 -0.005163746 0.005093732
9 N : -0.003202662 0.000083259 -0.001899280
10 C : 0.000245408 -0.001344029 -0.001018085
11 O : -0.000713609 0.000325149 -0.000059459
12 O : 0.000700121 -0.001096357 -0.000278422
13 H : 0.000011335 0.000224460 0.000189970
14 H : 0.000793474 -0.000033835 0.001162954
15 H : -0.000412013 0.001680493 -0.000230925
16 H : 0.000413116 0.000416922 0.000377565
17 H : -0.000248193 0.000322291 0.000584346
18 H : 0.000849896 -0.001862908 0.003775960
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000056990 0.0000573768 -0.0000866077
Norm of the Cartesian gradient ... 0.0241682651
RMS gradient ... 0.0032888843
MAX gradient ... 0.0112717365
-------
TIMINGS
-------
Total SCF gradient time .... 10.589 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.330 sec ( 3.1%)
RI-J Coulomb gradient .... 1.972 sec ( 18.6%)
XC gradient .... 8.250 sec ( 77.9%)
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 .... -600.684106506 Eh
Current gradient norm .... 0.024168265 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 .... 0.927836125
Lowest eigenvalues of augmented Hessian:
-0.002194559 0.009078870 0.014120565 0.016833653 0.017059753
Length of the computed step .... 0.401997823
The final length of the internal step .... 0.401997823
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0421408222
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0345117358 RMS(Int)= 1.7336312341
Iter 5: RMS(Cart)= 0.0000005467 RMS(Int)= 0.0000005217
done
Storing new coordinates .... done
The predicted energy change is .... -0.001274602
Previously predicted energy change .... -0.002337324
Actually observed energy change .... -0.002770656
Ratio of predicted to observed change .... 1.185396630
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0027706564 0.0000050000 NO
RMS gradient 0.0012430921 0.0001000000 NO
MAX gradient 0.0041877297 0.0003000000 NO
RMS step 0.0421408222 0.0020000000 NO
MAX step 0.1904620381 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0077 Max(Angles) 2.99
Max(Dihed) 10.91 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) 1.4039 -0.000635 0.0023 1.4062
2. B(N 2,C 1) 1.4058 0.000393 -0.0015 1.4043
3. B(C 3,N 0) 1.4163 -0.000311 0.0007 1.4169
4. B(C 4,C 3) 1.4476 0.001557 -0.0020 1.4456
5. B(C 5,C 4) 1.3944 -0.000792 0.0031 1.3975
6. B(C 5,N 2) 1.3769 -0.000830 0.0011 1.3779
7. B(N 6,C 4) 1.3880 0.002151 -0.0077 1.3803
8. B(C 7,N 6) 1.3706 0.001020 -0.0074 1.3632
9. B(N 8,C 7) 1.3272 -0.002058 0.0052 1.3324
10. B(N 8,C 5) 1.3693 0.001116 -0.0040 1.3654
11. B(C 9,N 2) 1.4583 0.000408 -0.0011 1.4571
12. B(O 10,C 1) 1.2218 -0.000771 0.0003 1.2221
13. B(O 11,C 3) 1.2255 -0.001109 0.0004 1.2259
14. B(H 12,C 9) 1.1103 0.000089 -0.0003 1.1100
15. B(H 13,N 0) 1.0254 0.000616 -0.0011 1.0242
16. B(H 14,C 7) 1.0985 0.000201 -0.0009 1.0976
17. B(H 15,C 9) 1.1048 -0.000073 0.0004 1.1052
18. B(H 16,C 9) 1.1042 -0.000034 -0.0000 1.1041
19. B(H 17,N 6) 1.0211 -0.000718 -0.0005 1.0207
20. A(C 1,N 0,H 13) 113.04 -0.002402 0.39 113.43
21. A(C 3,N 0,H 13) 114.95 -0.001806 0.35 115.30
22. A(C 1,N 0,C 3) 131.89 0.004188 -0.66 131.24
23. A(N 0,C 1,N 2) 114.09 -0.003104 0.61 114.71
24. A(N 0,C 1,O 10) 122.84 0.001534 -0.35 122.49
25. A(N 2,C 1,O 10) 123.07 0.001571 -0.23 122.84
26. A(C 1,N 2,C 9) 118.56 -0.000828 0.25 118.80
27. A(C 5,N 2,C 9) 121.65 0.000300 0.03 121.68
28. A(C 1,N 2,C 5) 119.67 0.000514 -0.02 119.65
29. A(C 4,C 3,O 11) 129.14 0.001956 -0.19 128.95
30. A(N 0,C 3,O 11) 122.54 0.000283 -0.10 122.44
31. A(N 0,C 3,C 4) 108.33 -0.002239 0.31 108.64
32. A(C 3,C 4,N 6) 131.54 -0.000534 0.43 131.97
33. A(C 3,C 4,C 5) 123.20 -0.000868 0.21 123.41
34. A(C 5,C 4,N 6) 105.12 0.001367 -0.60 104.53
35. A(N 2,C 5,C 4) 122.77 0.001508 -0.28 122.48
36. A(C 4,C 5,N 8) 111.35 -0.000463 0.11 111.45
37. A(N 2,C 5,N 8) 125.87 -0.001044 0.23 126.10
38. A(C 4,N 6,H 17) 124.08 0.001185 1.92 126.00
39. A(C 7,N 6,H 17) 126.41 0.000492 2.99 129.39
40. A(C 4,N 6,C 7) 105.71 -0.003005 1.22 106.93
41. A(N 6,C 7,N 8) 113.53 0.002444 -0.84 112.68
42. A(N 8,C 7,H 14) 125.55 0.000534 0.37 125.92
43. A(N 6,C 7,H 14) 120.84 -0.003052 0.52 121.37
44. A(C 5,N 8,C 7) 104.04 -0.000579 0.21 104.26
45. A(H 15,C 9,H 16) 111.77 0.000874 -0.10 111.67
46. A(H 12,C 9,H 16) 109.06 0.000064 0.02 109.08
47. A(N 2,C 9,H 16) 108.18 -0.000310 0.08 108.26
48. A(H 12,C 9,H 15) 108.17 0.000157 -0.07 108.10
49. A(N 2,C 9,H 15) 108.88 -0.000310 0.00 108.88
50. A(N 2,C 9,H 12) 110.80 -0.000480 0.06 110.87
51. D(N 2,C 1,N 0,C 3) 2.10 -0.000022 -3.08 -0.98
52. D(N 2,C 1,N 0,H 13) 177.93 -0.000530 -0.50 177.42
53. D(O 10,C 1,N 0,H 13) -2.40 -0.000411 0.15 -2.26
54. D(O 10,C 1,N 0,C 3) -178.22 0.000097 -2.44 -180.66
55. D(C 9,N 2,C 1,N 0) -178.55 0.000233 -1.76 -180.31
56. D(C 5,N 2,C 1,N 0) -2.46 0.000001 3.25 0.78
57. D(C 5,N 2,C 1,O 10) 177.86 -0.000118 2.60 180.47
58. D(C 9,N 2,C 1,O 10) 1.78 0.000114 -2.40 -0.63
59. D(O 11,C 3,N 0,H 13) 3.20 0.000650 -1.32 1.88
60. D(O 11,C 3,N 0,C 1) 178.96 0.000120 1.28 180.24
61. D(C 4,C 3,N 0,C 1) -0.73 -0.000062 1.55 0.83
62. D(C 4,C 3,N 0,H 13) -176.49 0.000467 -1.05 -177.54
63. D(N 6,C 4,C 3,N 0) -175.49 0.000742 -1.69 -177.17
64. D(C 5,C 4,C 3,O 11) -179.91 -0.000038 0.04 -179.88
65. D(C 5,C 4,C 3,N 0) -0.25 0.000152 -0.26 -0.51
66. D(N 6,C 4,C 3,O 11) 4.85 0.000552 -1.39 3.46
67. D(N 8,C 5,C 4,N 6) -2.53 -0.000809 1.02 -1.52
68. D(N 2,C 5,C 4,N 6) 175.97 -0.000786 2.05 178.02
69. D(N 2,C 5,C 4,C 3) -0.34 -0.000275 0.90 0.56
70. D(N 8,C 5,N 2,C 9) -3.94 0.000002 3.86 -0.08
71. D(N 8,C 5,N 2,C 1) -179.90 0.000287 -1.34 -181.24
72. D(N 8,C 5,C 4,C 3) -178.84 -0.000298 -0.13 -178.97
73. D(C 4,C 5,N 2,C 9) 177.78 -0.000042 2.63 180.41
74. D(C 4,C 5,N 2,C 1) 1.82 0.000243 -2.57 -0.75
75. D(H 17,N 6,C 4,C 5) 163.66 -0.001683 8.63 172.29
76. D(H 17,N 6,C 4,C 3) -20.47 -0.002262 9.88 -10.59
77. D(C 7,N 6,C 4,C 5) 4.47 0.001817 -2.96 1.52
78. D(C 7,N 6,C 4,C 3) -179.66 0.001238 -1.71 -181.36
79. D(H 14,C 7,N 6,C 4) 177.74 -0.001160 0.56 178.29
80. D(N 8,C 7,N 6,H 17) -163.84 0.000884 -7.40 -171.24
81. D(N 8,C 7,N 6,C 4) -5.29 -0.002561 4.06 -1.23
82. D(H 14,C 7,N 6,H 17) 19.19 0.002285 -10.91 8.27
83. D(C 5,N 8,C 7,H 14) -179.55 0.000545 -0.01 -179.56
84. D(C 5,N 8,C 7,N 6) 3.65 0.002147 -3.46 0.19
85. D(C 7,N 8,C 5,C 4) -0.56 -0.000713 1.49 0.93
86. D(C 7,N 8,C 5,N 2) -179.00 -0.000784 0.40 -178.60
87. D(H 16,C 9,N 2,C 1) -161.67 -0.000532 2.15 -159.52
88. D(H 15,C 9,N 2,C 5) 143.98 0.000386 -3.06 140.92
89. D(H 15,C 9,N 2,C 1) -40.01 0.000156 2.07 -37.94
90. D(H 12,C 9,N 2,C 5) -97.17 0.000098 -3.09 -100.27
91. D(H 12,C 9,N 2,C 1) 78.84 -0.000132 2.03 80.87
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.044 %)
Internal coordinates : 0.000 s ( 0.063 %)
B/P matrices and projection : 0.004 s ( 4.545 %)
Hessian update/contruction : 0.074 s (93.051 %)
Making the step : 0.001 s ( 1.125 %)
Converting the step to Cartesian: 0.000 s ( 0.182 %)
Storing new data : 0.000 s ( 0.075 %)
Checking convergence : 0.000 s ( 0.078 %)
Final printing : 0.001 s ( 0.835 %)
Total time : 0.079 s
Time for energy+gradient : 31.258 s
Time for complete geometry iter : 31.368 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.492367 0.605274 -0.125045
C 1.707552 -0.779848 -0.233499
N 0.549748 -1.564025 -0.107453
C 0.305172 1.353037 0.071941
C -0.806726 0.435371 0.181748
C -0.669227 -0.951699 0.087759
N -2.164574 0.647196 0.326313
C -2.748977 -0.586019 0.346337
N -1.873791 -1.579822 0.202966
C 0.669292 -3.012485 -0.212051
O 2.816457 -1.259713 -0.416477
O 0.303143 2.577106 0.139486
H 1.015048 -3.451005 0.747210
H 2.353822 1.156793 -0.177477
H -3.832891 -0.699561 0.476931
H 1.416694 -3.254463 -0.989484
H -0.324652 -3.424602 -0.459787
H -2.592269 1.550570 0.533030
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.820164 1.143801 -0.236301
1 C 6.0000 0 12.011 3.226806 -1.473700 -0.441249
2 N 7.0000 0 14.007 1.038873 -2.955578 -0.203057
3 C 6.0000 0 12.011 0.576691 2.556870 0.135950
4 C 6.0000 0 12.011 -1.524491 0.822731 0.343454
5 C 6.0000 0 12.011 -1.264656 -1.798451 0.165841
6 N 7.0000 0 14.007 -4.090452 1.223024 0.616643
7 C 6.0000 0 12.011 -5.194814 -1.107416 0.654481
8 N 7.0000 0 14.007 -3.540953 -2.985431 0.383551
9 C 6.0000 0 12.011 1.264778 -5.692771 -0.400718
10 O 8.0000 0 15.999 5.322333 -2.380513 -0.787028
11 O 8.0000 0 15.999 0.572857 4.870025 0.263590
12 H 1.0000 0 1.008 1.918162 -6.521454 1.412023
13 H 1.0000 0 1.008 4.448078 2.186022 -0.335383
14 H 1.0000 0 1.008 -7.243114 -1.321978 0.901268
15 H 1.0000 0 1.008 2.677163 -6.150043 -1.869853
16 H 1.0000 0 1.008 -0.613503 -6.471560 -0.868871
17 H 1.0000 0 1.008 -4.898678 2.930153 1.007280
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405926680434 0.00000000 0.00000000
N 2 1 0 1.404040890929 114.65229344 0.00000000
C 1 2 3 1.416822460830 131.21908419 359.01989542
C 4 1 2 1.445851395456 108.66136853 0.80806889
C 3 2 1 1.378023797252 119.60305516 0.82010007
N 5 4 1 1.381853960264 131.78363754 182.80989653
C 7 5 4 1.364825629546 106.48570214 178.61577913
N 8 7 5 1.331971855398 113.03174032 358.93655565
C 3 2 1 1.457144099653 118.75655635 179.70596470
O 2 1 3 1.222056586083 122.49959238 180.33568513
O 4 1 2 1.225932643605 122.41310452 180.21823722
H 10 3 2 1.109968057495 110.86941467 80.86756066
H 1 2 3 1.024220359714 113.44241229 177.40127679
H 8 7 5 1.097640550026 121.20127520 178.53137862
H 10 3 2 1.105244056962 108.88088031 322.05955635
H 10 3 2 1.104145865992 108.25670654 200.47886108
H 7 5 4 1.020655991839 124.65435147 349.44789415
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656816390394 0.00000000 0.00000000
N 2 1 0 2.653252764682 114.65229344 0.00000000
C 1 2 3 2.677406431357 131.21908419 359.01989542
C 4 1 2 2.732263167761 108.66136853 0.80806889
C 3 2 1 2.604087582833 119.60305516 0.82010007
N 5 4 1 2.611325541973 131.78363754 182.80989653
C 7 5 4 2.579146660398 106.48570214 178.61577913
N 8 7 5 2.517062024792 113.03174032 358.93655565
C 3 2 1 2.753603286003 118.75655635 179.70596470
O 2 1 3 2.309352267852 122.49959238 180.33568513
O 4 1 2 2.316676955047 122.41310452 180.21823722
H 10 3 2 2.097535646067 110.86941467 80.86756066
H 1 2 3 1.935495980647 113.44241229 177.40127679
H 8 7 5 2.074240033037 121.20127520 178.53137862
H 10 3 2 2.088608578803 108.88088031 322.05955635
H 10 3 2 2.086533298627 108.25670654 200.47886108
H 7 5 4 1.928760301521 124.65435147 349.44789415
------------------------------------------------------------------------------
___
/ \ - 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 ... 3673
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9625
la=0 lb=0: 1042 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.088881872061 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.268e-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 ... 91519
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5084
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: 38.6 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6595241884405141 0.00e+00 2.71e-04 1.24e-02 2.32e-02 0.700 1.5
2 -600.6607174599879500 -1.19e-03 2.44e-04 1.12e-02 1.76e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6616230987737026 -9.06e-04 1.86e-04 8.27e-03 1.25e-02 0.700 1.1
4 -600.6622603465638122 -6.37e-04 4.53e-04 1.98e-02 8.85e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6637452563790021 -1.48e-03 2.25e-05 5.47e-04 3.55e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -600.6637454432124059 -1.87e-07 5.02e-05 1.53e-03 1.71e-04 1.7
7 -600.6637374933458204 7.95e-06 3.86e-05 1.18e-03 5.81e-04 1.3
8 -600.6637465256486621 -9.03e-06 8.39e-06 2.27e-04 4.43e-05 1.3
9 -600.6637463112975865 2.14e-07 6.17e-06 1.69e-04 1.32e-04 1.3
10 -600.6637465590832790 -2.48e-07 2.27e-06 8.36e-05 1.09e-05 1.2
11 -600.6637465531636053 5.92e-09 1.45e-06 5.84e-05 1.97e-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 : -600.66374656341748 Eh -16344.89150 eV
Components:
Nuclear Repulsion : 699.08888187206128 Eh 19023.17560 eV
Electronic Energy : -1299.75262843547875 Eh -35368.06710 eV
One Electron Energy: -2204.45702341901733 Eh -59986.32525 eV
Two Electron Energy: 904.70439498353858 Eh 24618.25816 eV
Virial components:
Potential Energy : -1195.82642187721717 Eh -32540.09125 eV
Kinetic Energy : 595.16267531379970 Eh 16195.19974 eV
Virial Ratio : 2.00924297083435
DFT components:
N(Alpha) : 43.000009153282 electrons
N(Beta) : 43.000009153282 electrons
N(Total) : 86.000018306564 electrons
E(X) : -75.952245144622 Eh
E(C) : -2.946928921060 Eh
E(XC) : -78.899174065682 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.9197e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.8382e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4531e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.5546e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9675e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.4141e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021721794
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685468356955
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 1.8 sec)
XC gradient ... done ( 7.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000295229 0.000235816 -0.000028553
2 C : 0.000398360 -0.000068043 -0.000058212
3 N : 0.000208349 -0.000314751 -0.000040551
4 C : 0.000118819 0.000450728 0.000010016
5 C : -0.000296362 0.000139597 0.000046959
6 C : -0.000524347 0.000022772 0.000065310
7 N : -0.000354716 0.000001579 0.000034086
8 C : -0.000111128 -0.000007143 0.000019056
9 N : -0.000427450 -0.000183518 0.000043799
10 C : 0.000117800 -0.000514959 -0.000043612
11 O : 0.000425521 -0.000080617 -0.000068327
12 O : 0.000111545 0.000450965 0.000010289
13 H : 0.000033549 -0.000122672 0.000027442
14 H : 0.000161945 0.000106319 -0.000011293
15 H : -0.000085296 -0.000013507 0.000009297
16 H : 0.000035766 -0.000094735 -0.000027041
17 H : 0.000010795 -0.000126317 -0.000020931
18 H : -0.000118379 0.000118485 0.000032264
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 ... 0.0014922904
RMS gradient ... 0.0002030750
MAX gradient ... 0.0005243469
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001963726 -0.000835706 -0.000511593
2 C : 0.003007323 -0.001150489 -0.001902195
3 N : -0.001178155 -0.000195440 0.001875041
4 C : -0.000516539 0.003739220 -0.001089421
5 C : -0.001956331 -0.002148030 0.002751266
6 C : 0.001086198 0.000162981 -0.001231072
7 N : -0.003165759 0.001575821 -0.003553871
8 C : 0.002424648 -0.001621889 -0.001454832
9 N : 0.001575513 0.000457026 0.001826433
10 C : -0.000493354 -0.000665755 -0.001180076
11 O : -0.001151709 0.000529674 0.000266505
12 O : 0.001025174 -0.001422812 0.000024492
13 H : 0.000037328 0.000174952 0.000086424
14 H : 0.000192299 -0.000200172 0.001102265
15 H : -0.000089875 0.001724886 0.000121544
16 H : 0.000405410 0.000415627 0.000249318
17 H : -0.000081492 0.000165991 0.000414690
18 H : 0.000843047 -0.000705886 0.002205083
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000266165 0.0000287629 -0.0001064865
Norm of the Cartesian gradient ... 0.0108415956
RMS gradient ... 0.0014753543
MAX gradient ... 0.0037392195
-------
TIMINGS
-------
Total SCF gradient time .... 9.733 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.306 sec ( 3.1%)
RI-J Coulomb gradient .... 1.787 sec ( 18.4%)
XC gradient .... 7.602 sec ( 78.1%)
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 .... -600.685468357 Eh
Current gradient norm .... 0.010841596 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 .... 0.973199906
Lowest eigenvalues of augmented Hessian:
-0.000644253 0.007039226 0.014121294 0.016834323 0.017233411
Length of the computed step .... 0.236293428
The final length of the internal step .... 0.236293428
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0247702817
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0207860104 RMS(Int)= 0.9273118376
Iter 5: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000210
done
Storing new coordinates .... done
The predicted energy change is .... -0.000340112
Previously predicted energy change .... -0.001274602
Actually observed energy change .... -0.001361851
Ratio of predicted to observed change .... 1.068451923
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0013618510 0.0000050000 NO
RMS gradient 0.0006972170 0.0001000000 NO
MAX gradient 0.0023215922 0.0003000000 NO
RMS step 0.0247702817 0.0020000000 NO
MAX step 0.1111731007 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0024 Max(Angles) 0.80
Max(Dihed) 6.37 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) 1.4059 0.000387 0.0004 1.4063
2. B(N 2,C 1) 1.4040 -0.000017 -0.0005 1.4036
3. B(C 3,N 0) 1.4168 0.000478 -0.0005 1.4163
4. B(C 4,C 3) 1.4459 0.001119 -0.0019 1.4440
5. B(C 5,C 4) 1.3970 0.000174 0.0012 1.3982
6. B(C 5,N 2) 1.3780 -0.000735 0.0017 1.3797
7. B(N 6,C 4) 1.3819 -0.000150 -0.0022 1.3796
8. B(C 7,N 6) 1.3648 -0.001159 -0.0013 1.3635
9. B(N 8,C 7) 1.3320 -0.000046 0.0024 1.3343
10. B(N 8,C 5) 1.3634 -0.001424 -0.0006 1.3627
11. B(C 9,N 2) 1.4571 -0.000071 -0.0001 1.4570
12. B(O 10,C 1) 1.2221 -0.001293 0.0009 1.2230
13. B(O 11,C 3) 1.2259 -0.001421 0.0009 1.2269
14. B(H 12,C 9) 1.1100 0.000017 -0.0003 1.1097
15. B(H 13,N 0) 1.0242 -0.000003 -0.0002 1.0240
16. B(H 14,C 7) 1.0976 -0.000075 -0.0002 1.0974
17. B(H 15,C 9) 1.1052 0.000009 0.0001 1.1053
18. B(H 16,C 9) 1.1041 -0.000083 0.0001 1.1042
19. B(H 17,N 6) 1.0207 -0.000532 0.0004 1.0211
20. A(C 1,N 0,H 13) 113.44 -0.000993 0.37 113.81
21. A(C 3,N 0,H 13) 115.32 -0.000723 0.32 115.64
22. A(C 1,N 0,C 3) 131.22 0.001710 -0.63 130.59
23. A(N 0,C 1,N 2) 114.65 -0.001173 0.31 114.97
24. A(N 0,C 1,O 10) 122.50 0.000552 -0.24 122.26
25. A(N 2,C 1,O 10) 122.85 0.000618 -0.19 122.66
26. A(C 1,N 2,C 9) 118.76 -0.000132 -0.04 118.71
27. A(C 5,N 2,C 9) 121.63 0.000229 -0.19 121.44
28. A(C 1,N 2,C 5) 119.60 -0.000101 -0.18 119.43
29. A(C 4,C 3,O 11) 128.92 0.001645 -0.30 128.62
30. A(N 0,C 3,O 11) 122.41 -0.000657 0.06 122.47
31. A(N 0,C 3,C 4) 108.66 -0.000990 0.23 108.89
32. A(C 3,C 4,N 6) 131.78 0.000066 0.12 131.90
33. A(C 3,C 4,C 5) 123.32 -0.000933 0.19 123.52
34. A(C 5,C 4,N 6) 104.83 0.000858 -0.28 104.55
35. A(N 2,C 5,C 4) 122.53 0.001481 -0.34 122.20
36. A(C 4,C 5,N 8) 111.39 -0.000553 0.08 111.47
37. A(N 2,C 5,N 8) 126.07 -0.000926 0.24 126.31
38. A(C 4,N 6,H 17) 124.65 0.000305 0.35 125.01
39. A(C 7,N 6,H 17) 128.12 0.000786 0.80 128.93
40. A(C 4,N 6,C 7) 106.49 -0.001255 0.57 107.05
41. A(N 6,C 7,N 8) 113.03 0.001057 -0.42 112.61
42. A(N 8,C 7,H 14) 125.77 0.001260 -0.13 125.63
43. A(N 6,C 7,H 14) 121.20 -0.002322 0.57 121.77
44. A(C 5,N 8,C 7) 104.23 -0.000115 0.15 104.38
45. A(H 15,C 9,H 16) 111.67 0.000716 -0.25 111.42
46. A(H 12,C 9,H 16) 109.08 -0.000015 0.01 109.09
47. A(N 2,C 9,H 16) 108.26 -0.000037 0.03 108.28
48. A(H 12,C 9,H 15) 108.10 0.000143 -0.02 108.09
49. A(N 2,C 9,H 15) 108.88 -0.000461 0.10 108.98
50. A(N 2,C 9,H 12) 110.87 -0.000349 0.12 110.99
51. D(N 2,C 1,N 0,C 3) -0.98 -0.000425 -0.12 -1.10
52. D(N 2,C 1,N 0,H 13) 177.40 -0.000758 2.24 179.64
53. D(O 10,C 1,N 0,H 13) -2.26 -0.000306 0.89 -1.37
54. D(O 10,C 1,N 0,C 3) 179.36 0.000027 -1.46 177.89
55. D(C 9,N 2,C 1,N 0) 179.71 0.000105 -1.25 178.46
56. D(C 5,N 2,C 1,N 0) 0.82 0.000377 0.34 1.16
57. D(C 5,N 2,C 1,O 10) -179.52 -0.000077 1.67 -177.84
58. D(C 9,N 2,C 1,O 10) -0.63 -0.000349 0.09 -0.54
59. D(O 11,C 3,N 0,H 13) 1.86 0.000349 -1.43 0.43
60. D(O 11,C 3,N 0,C 1) -179.78 0.000008 0.95 -178.83
61. D(C 4,C 3,N 0,C 1) 0.81 0.000218 -0.06 0.75
62. D(C 4,C 3,N 0,H 13) -177.55 0.000559 -2.44 -179.99
63. D(N 6,C 4,C 3,N 0) -177.19 0.000245 -0.99 -178.18
64. D(C 5,C 4,C 3,O 11) -179.90 0.000277 -0.97 -180.87
65. D(C 5,C 4,C 3,N 0) -0.54 0.000030 0.10 -0.44
66. D(N 6,C 4,C 3,O 11) 3.45 0.000492 -2.07 1.38
67. D(N 8,C 5,C 4,N 6) -1.54 -0.000470 1.19 -0.35
68. D(N 2,C 5,C 4,N 6) 178.00 -0.000166 1.11 179.10
69. D(N 2,C 5,C 4,C 3) 0.58 0.000007 0.25 0.83
70. D(N 8,C 5,N 2,C 9) -0.09 0.000405 0.98 0.88
71. D(N 8,C 5,N 2,C 1) 178.76 0.000121 -0.70 178.06
72. D(N 8,C 5,C 4,C 3) -178.96 -0.000297 0.33 -178.62
73. D(C 4,C 5,N 2,C 9) -179.56 0.000050 1.10 -178.46
74. D(C 4,C 5,N 2,C 1) -0.71 -0.000234 -0.57 -1.28
75. D(H 17,N 6,C 4,C 5) 172.34 -0.000824 5.42 177.76
76. D(H 17,N 6,C 4,C 3) -10.55 -0.001052 6.37 -4.18
77. D(C 7,N 6,C 4,C 5) 1.51 0.000130 -0.74 0.78
78. D(C 7,N 6,C 4,C 3) 178.62 -0.000098 0.22 178.83
79. D(H 14,C 7,N 6,C 4) 178.53 -0.000445 0.85 179.38
80. D(N 8,C 7,N 6,H 17) -171.47 0.001314 -6.22 -177.69
81. D(N 8,C 7,N 6,C 4) -1.06 0.000246 0.15 -0.91
82. D(H 14,C 7,N 6,H 17) 8.12 0.000623 -5.53 2.60
83. D(C 5,N 8,C 7,H 14) -179.47 0.000236 0.06 -179.40
84. D(C 5,N 8,C 7,N 6) 0.11 -0.000510 0.59 0.70
85. D(C 7,N 8,C 5,C 4) 0.91 0.000590 -1.16 -0.25
86. D(C 7,N 8,C 5,N 2) -178.61 0.000259 -1.04 -179.65
87. D(H 16,C 9,N 2,C 1) -159.52 -0.000202 0.71 -158.81
88. D(H 15,C 9,N 2,C 5) 140.92 0.000087 -1.13 139.79
89. D(H 15,C 9,N 2,C 1) -37.94 0.000369 0.48 -37.46
90. D(H 12,C 9,N 2,C 5) -100.27 -0.000233 -1.01 -101.28
91. D(H 12,C 9,N 2,C 1) 80.87 0.000048 0.60 81.47
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.151 %)
Internal coordinates : 0.000 s ( 0.141 %)
B/P matrices and projection : 0.001 s ( 3.512 %)
Hessian update/contruction : 0.026 s (89.667 %)
Making the step : 0.001 s ( 3.032 %)
Converting the step to Cartesian: 0.000 s ( 0.868 %)
Storing new data : 0.000 s ( 0.199 %)
Checking convergence : 0.000 s ( 0.230 %)
Final printing : 0.001 s ( 2.202 %)
Total time : 0.029 s
Time for energy+gradient : 27.095 s
Time for complete geometry iter : 27.163 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.498171 0.607862 -0.110161
C 1.707436 -0.779011 -0.214872
N 0.552180 -1.565931 -0.087891
C 0.306895 1.349485 0.082799
C -0.804232 0.433401 0.188882
C -0.670834 -0.955042 0.097289
N -2.159034 0.643972 0.347197
C -2.751550 -0.584545 0.359885
N -1.877026 -1.579365 0.200358
C 0.670136 -3.012564 -0.215600
O 2.813608 -1.258685 -0.419636
O 0.295627 2.575260 0.133324
H 1.015943 -3.468622 0.735131
H 2.354579 1.162139 -0.198931
H -3.835502 -0.701096 0.485574
H 1.414973 -3.244792 -0.998595
H -0.323869 -3.419987 -0.471045
H -2.591311 1.559628 0.478741
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.831133 1.148693 -0.208174
1 C 6.0000 0 12.011 3.226587 -1.472118 -0.406048
2 N 7.0000 0 14.007 1.043469 -2.959180 -0.166090
3 C 6.0000 0 12.011 0.579948 2.550157 0.156467
4 C 6.0000 0 12.011 -1.519779 0.819008 0.356935
5 C 6.0000 0 12.011 -1.267693 -1.804767 0.183850
6 N 7.0000 0 14.007 -4.079984 1.216931 0.656107
7 C 6.0000 0 12.011 -5.199676 -1.104631 0.680085
8 N 7.0000 0 14.007 -3.547066 -2.984568 0.378621
9 C 6.0000 0 12.011 1.266373 -5.692921 -0.407425
10 O 8.0000 0 15.999 5.316949 -2.378571 -0.792998
11 O 8.0000 0 15.999 0.558653 4.866536 0.251946
12 H 1.0000 0 1.008 1.919854 -6.554746 1.389196
13 H 1.0000 0 1.008 4.449509 2.196124 -0.375926
14 H 1.0000 0 1.008 -7.248048 -1.324880 0.917602
15 H 1.0000 0 1.008 2.673911 -6.131769 -1.887072
16 H 1.0000 0 1.008 -0.612025 -6.462839 -0.890146
17 H 1.0000 0 1.008 -4.896869 2.947269 0.904690
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406475719589 0.00000000 0.00000000
N 2 1 0 1.403560755432 115.06491629 0.00000000
C 1 2 3 1.416465928173 130.65857480 358.89599324
C 4 1 2 1.443976616207 108.96567129 0.69456419
C 3 2 1 1.379579889552 119.57472617 1.24533968
N 5 4 1 1.380178604879 131.83426936 181.76829128
C 7 5 4 1.363998006537 106.86166740 178.79065039
N 8 7 5 1.334131629009 112.68999081 359.04968398
C 3 2 1 1.457041907383 118.82203271 178.52903431
O 2 1 3 1.222960368569 122.26261240 179.05300194
O 4 1 2 1.226867948286 122.44170494 181.09532679
H 10 3 2 1.109712182649 110.98778709 81.47666848
H 1 2 3 1.023981123296 113.75706630 179.58229109
H 8 7 5 1.097421431591 121.72112509 179.31553361
H 10 3 2 1.105347924188 108.97978357 322.54997989
H 10 3 2 1.104215427685 108.28450298 201.19249069
H 7 5 4 1.021074345331 124.55278987 355.76492574
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.657853924033 0.00000000 0.00000000
N 2 1 0 2.652345440086 115.06491629 0.00000000
C 1 2 3 2.676732682278 130.65857480 358.89599324
C 4 1 2 2.728720348417 108.96567129 0.69456419
C 3 2 1 2.607028171118 119.57472617 1.24533968
N 5 4 1 2.608159579118 131.83426936 181.76829128
C 7 5 4 2.577582679570 106.86166740 178.79065039
N 8 7 5 2.521143405429 112.68999081 359.04968398
C 3 2 1 2.753410170601 118.82203271 178.52903431
O 2 1 3 2.311060169236 122.26261240 179.05300194
O 4 1 2 2.318444424747 122.44170494 181.09532679
H 10 3 2 2.097052112683 110.98778709 81.47666848
H 1 2 3 1.935043889335 113.75706630 179.58229109
H 8 7 5 2.073825959202 121.72112509 179.31553361
H 10 3 2 2.088804859413 108.97978357 322.54997989
H 10 3 2 2.086664751175 108.28450298 201.19249069
H 7 5 4 1.929550875049 124.55278987 355.76492574
------------------------------------------------------------------------------
___
/ \ - 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 ... 3672
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9620
la=0 lb=0: 1041 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.080005749396 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.225e-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 ... 0.008 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 ... 91541
Total number of batches ... 1439
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 1.3 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6626737315949640 0.00e+00 1.78e-04 7.55e-03 1.44e-02 0.700 1.5
2 -600.6630706885320024 -3.97e-04 1.60e-04 6.74e-03 1.06e-02 0.700 1.3
***Turning on AO-DIIS***
3 -600.6633709460041928 -3.00e-04 1.20e-04 4.99e-03 7.53e-03 0.700 1.1
4 -600.6635821507314859 -2.11e-04 2.92e-04 1.19e-02 5.32e-03 0.000 1.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6640753563516455 -4.93e-04 2.03e-05 5.05e-04 3.52e-04 1.2
*** Restarting incremental Fock matrix formation ***
6 -600.6640750610491750 2.95e-07 5.51e-05 1.64e-03 1.73e-04 1.3
7 -600.6640657988979228 9.26e-06 4.34e-05 1.32e-03 6.09e-04 1.2
8 -600.6640760709925644 -1.03e-05 5.53e-06 1.19e-04 2.90e-05 1.3
9 -600.6640759770806426 9.39e-08 3.98e-06 8.53e-05 8.16e-05 1.2
10 -600.6640760856706720 -1.09e-07 1.47e-06 4.65e-05 7.94e-06 1.3
11 -600.6640760876015293 -1.93e-09 9.61e-07 2.83e-05 1.39e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66407608988209 Eh -16344.90047 eV
Components:
Nuclear Repulsion : 699.08000574939581 Eh 19022.93406 eV
Electronic Energy : -1299.74408183927790 Eh -35367.83453 eV
One Electron Energy: -2204.44685614565333 Eh -59986.04859 eV
Two Electron Energy: 904.70277430637555 Eh 24618.21405 eV
Virial components:
Potential Energy : -1195.81753061017071 Eh -32539.84930 eV
Kinetic Energy : 595.15345452028873 Eh 16194.94883 eV
Virial Ratio : 2.00925916085631
DFT components:
N(Alpha) : 43.000011546980 electrons
N(Beta) : 43.000011546980 electrons
N(Total) : 86.000023093961 electrons
E(X) : -75.951068752126 Eh
E(C) : -2.946851530510 Eh
E(XC) : -78.897920282636 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.9309e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8254e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.6075e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.5228e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3915e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.5818e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021721386
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685797475657
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297746 0.000236062 -0.000022136
2 C : 0.000398805 -0.000067422 -0.000056047
3 N : 0.000209051 -0.000315877 -0.000036895
4 C : 0.000118925 0.000450321 0.000010347
5 C : -0.000286343 0.000146054 0.000047331
6 C : -0.000511565 0.000020832 0.000066202
7 N : -0.000352553 -0.000001271 0.000042199
8 C : -0.000135114 -0.000011154 0.000020637
9 N : -0.000428528 -0.000182711 0.000042380
10 C : 0.000117858 -0.000514992 -0.000046979
11 O : 0.000425215 -0.000080679 -0.000069815
12 O : 0.000110049 0.000451312 0.000007759
13 H : 0.000033141 -0.000122508 0.000026576
14 H : 0.000161384 0.000106701 -0.000016124
15 H : -0.000086136 -0.000013659 0.000009667
16 H : 0.000036077 -0.000094593 -0.000027609
17 H : 0.000010663 -0.000126295 -0.000021683
18 H : -0.000118677 0.000119880 0.000024190
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 ... 0.0014890959
RMS gradient ... 0.0002026403
MAX gradient ... 0.0005149921
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000802992 0.000645758 -0.001001783
2 C : 0.000495678 -0.000730807 0.001396325
3 N : 0.000315234 -0.000851434 0.001561581
4 C : -0.001117093 0.000935276 0.000573052
5 C : -0.001414236 0.000703679 0.000998851
6 C : -0.000094595 -0.000544750 -0.000302725
7 N : -0.001081451 -0.001168023 -0.002030720
8 C : -0.000238985 -0.000365115 0.001165673
9 N : 0.002014541 0.000694676 -0.001216102
10 C : -0.000588048 -0.000290109 -0.000942735
11 O : -0.000639391 0.000332540 -0.001007239
12 O : 0.000686733 -0.000739434 -0.000499975
13 H : 0.000020936 0.000091100 -0.000047638
14 H : 0.000009064 0.000008003 0.000292725
15 H : -0.000048054 0.001083794 0.000204324
16 H : 0.000223319 0.000170951 0.000175277
17 H : 0.000031410 0.000009079 0.000162516
18 H : 0.000621945 0.000014816 0.000518593
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000319234 0.0000217316 -0.0001095510
Norm of the Cartesian gradient ... 0.0059038539
RMS gradient ... 0.0008034128
MAX gradient ... 0.0020307197
-------
TIMINGS
-------
Total SCF gradient time .... 9.543 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.272 sec ( 2.9%)
RI-J Coulomb gradient .... 1.704 sec ( 17.9%)
XC gradient .... 7.507 sec ( 78.7%)
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 .... -600.685797476 Eh
Current gradient norm .... 0.005903854 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 .... 0.995145712
Lowest eigenvalues of augmented Hessian:
-0.000180747 0.006356596 0.014121659 0.016812762 0.016916624
Length of the computed step .... 0.098892509
The final length of the internal step .... 0.098892509
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0103667517
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0085879399 RMS(Int)= 0.0103360393
done
Storing new coordinates .... done
The predicted energy change is .... -0.000091257
Previously predicted energy change .... -0.000340112
Actually observed energy change .... -0.000329119
Ratio of predicted to observed change .... 0.967676164
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003291187 0.0000050000 NO
RMS gradient 0.0004221514 0.0001000000 NO
MAX gradient 0.0013100076 0.0003000000 NO
RMS step 0.0103667517 0.0020000000 NO
MAX step 0.0397840064 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.33
Max(Dihed) 2.28 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) 1.4065 0.000619 -0.0003 1.4062
2. B(N 2,C 1) 1.4036 0.000052 0.0002 1.4037
3. B(C 3,N 0) 1.4165 0.000709 -0.0009 1.4156
4. B(C 4,C 3) 1.4440 0.000411 -0.0010 1.4430
5. B(C 5,C 4) 1.3978 0.000496 -0.0001 1.3977
6. B(C 5,N 2) 1.3796 0.000046 0.0007 1.3802
7. B(N 6,C 4) 1.3802 -0.000472 0.0000 1.3802
8. B(C 7,N 6) 1.3640 -0.000955 0.0006 1.3646
9. B(N 8,C 7) 1.3341 0.000794 0.0001 1.3342
10. B(N 8,C 5) 1.3621 -0.001212 0.0010 1.3631
11. B(C 9,N 2) 1.4570 0.000050 0.0000 1.4571
12. B(O 10,C 1) 1.2230 -0.000540 0.0005 1.2235
13. B(O 11,C 3) 1.2269 -0.000765 0.0006 1.2275
14. B(H 12,C 9) 1.1097 -0.000072 -0.0000 1.1097
15. B(H 13,N 0) 1.0240 -0.000014 0.0000 1.0240
16. B(H 14,C 7) 1.0974 -0.000044 -0.0000 1.0974
17. B(H 15,C 9) 1.1053 -0.000009 0.0000 1.1054
18. B(H 16,C 9) 1.1042 -0.000070 0.0001 1.1043
19. B(H 17,N 6) 1.0211 -0.000184 0.0003 1.0214
20. A(C 1,N 0,H 13) 113.76 0.000090 0.07 113.83
21. A(C 3,N 0,H 13) 115.58 0.000016 0.07 115.65
22. A(C 1,N 0,C 3) 130.66 -0.000106 -0.14 130.52
23. A(N 0,C 1,N 2) 115.06 0.000149 0.23 115.30
24. A(N 0,C 1,O 10) 122.26 -0.000153 -0.03 122.23
25. A(N 2,C 1,O 10) 122.67 -0.000007 -0.03 122.63
26. A(C 1,N 2,C 9) 118.82 0.000257 -0.20 118.62
27. A(C 5,N 2,C 9) 121.55 0.000067 -0.22 121.32
28. A(C 1,N 2,C 5) 119.57 -0.000345 -0.05 119.53
29. A(C 4,C 3,O 11) 128.59 0.000799 -0.20 128.40
30. A(N 0,C 3,O 11) 122.44 -0.000902 0.12 122.56
31. A(N 0,C 3,C 4) 108.97 0.000100 0.09 109.05
32. A(C 3,C 4,N 6) 131.83 0.000418 -0.05 131.79
33. A(C 3,C 4,C 5) 123.50 -0.000553 0.14 123.64
34. A(C 5,C 4,N 6) 104.64 0.000129 -0.08 104.56
35. A(N 2,C 5,C 4) 122.22 0.000755 -0.15 122.07
36. A(C 4,C 5,N 8) 111.46 -0.000380 0.05 111.51
37. A(N 2,C 5,N 8) 126.32 -0.000377 0.11 126.43
38. A(C 4,N 6,H 17) 124.55 -0.000626 0.18 124.73
39. A(C 7,N 6,H 17) 128.51 0.000387 0.15 128.66
40. A(C 4,N 6,C 7) 106.86 0.000211 0.12 106.98
41. A(N 6,C 7,N 8) 112.69 -0.000356 -0.08 112.61
42. A(N 8,C 7,H 14) 125.59 0.001310 -0.25 125.34
43. A(N 6,C 7,H 14) 121.72 -0.000955 0.33 122.05
44. A(C 5,N 8,C 7) 104.34 0.000387 -0.00 104.34
45. A(H 15,C 9,H 16) 111.42 0.000331 -0.17 111.25
46. A(H 12,C 9,H 16) 109.09 -0.000086 0.01 109.10
47. A(N 2,C 9,H 16) 108.28 0.000124 -0.02 108.26
48. A(H 12,C 9,H 15) 108.09 0.000004 0.03 108.12
49. A(N 2,C 9,H 15) 108.98 -0.000200 0.07 109.05
50. A(N 2,C 9,H 12) 110.99 -0.000173 0.08 111.07
51. D(N 2,C 1,N 0,C 3) -1.10 0.000176 -0.66 -1.77
52. D(N 2,C 1,N 0,H 13) 179.58 0.000134 0.13 179.71
53. D(O 10,C 1,N 0,H 13) -1.36 -0.000618 2.22 0.85
54. D(O 10,C 1,N 0,C 3) 177.95 -0.000576 1.42 179.37
55. D(C 9,N 2,C 1,N 0) 178.53 -0.000517 0.97 179.50
56. D(C 5,N 2,C 1,N 0) 1.25 -0.000022 0.35 1.60
57. D(C 5,N 2,C 1,O 10) -177.80 0.000735 -1.73 -179.53
58. D(C 9,N 2,C 1,O 10) -0.52 0.000240 -1.11 -1.63
59. D(O 11,C 3,N 0,H 13) 0.40 0.000181 -0.92 -0.52
60. D(O 11,C 3,N 0,C 1) -178.90 0.000138 -0.12 -179.02
61. D(C 4,C 3,N 0,C 1) 0.69 -0.000193 0.53 1.22
62. D(C 4,C 3,N 0,H 13) 180.00 -0.000150 -0.27 179.73
63. D(N 6,C 4,C 3,N 0) -178.23 0.000285 -0.92 -179.16
64. D(C 5,C 4,C 3,O 11) 179.08 -0.000301 0.58 179.66
65. D(C 5,C 4,C 3,N 0) -0.49 0.000066 -0.12 -0.60
66. D(N 6,C 4,C 3,O 11) 1.34 -0.000082 -0.23 1.11
67. D(N 8,C 5,C 4,N 6) -0.32 0.000019 0.18 -0.14
68. D(N 2,C 5,C 4,N 6) 179.08 -0.000092 0.44 179.52
69. D(N 2,C 5,C 4,C 3) 0.82 0.000066 -0.18 0.63
70. D(N 8,C 5,N 2,C 9) 0.91 0.000286 -0.26 0.65
71. D(N 8,C 5,N 2,C 1) 178.12 -0.000219 0.36 178.47
72. D(N 8,C 5,C 4,C 3) -178.59 0.000178 -0.44 -179.03
73. D(C 4,C 5,N 2,C 9) -178.40 0.000413 -0.57 -178.97
74. D(C 4,C 5,N 2,C 1) -1.20 -0.000091 0.05 -1.15
75. D(H 17,N 6,C 4,C 5) 177.71 -0.000198 1.58 179.29
76. D(H 17,N 6,C 4,C 3) -4.24 -0.000400 2.28 -1.96
77. D(C 7,N 6,C 4,C 5) 0.73 0.000321 -0.46 0.27
78. D(C 7,N 6,C 4,C 3) 178.79 0.000119 0.24 179.03
79. D(H 14,C 7,N 6,C 4) 179.32 -0.000283 0.44 179.76
80. D(N 8,C 7,N 6,H 17) -177.77 0.000016 -1.63 -179.40
81. D(N 8,C 7,N 6,C 4) -0.95 -0.000571 0.61 -0.35
82. D(H 14,C 7,N 6,H 17) 2.50 0.000304 -1.80 0.70
83. D(C 5,N 8,C 7,H 14) -179.55 0.000258 -0.33 -179.88
84. D(C 5,N 8,C 7,N 6) 0.73 0.000567 -0.49 0.24
85. D(C 7,N 8,C 5,C 4) -0.23 -0.000349 0.19 -0.04
86. D(C 7,N 8,C 5,N 2) -179.60 -0.000240 -0.09 -179.69
87. D(H 16,C 9,N 2,C 1) -158.81 0.000046 -0.32 -159.13
88. D(H 15,C 9,N 2,C 5) 139.78 -0.000114 0.11 139.89
89. D(H 15,C 9,N 2,C 1) -37.45 0.000403 -0.50 -37.95
90. D(H 12,C 9,N 2,C 5) -101.30 -0.000339 0.24 -101.05
91. D(H 12,C 9,N 2,C 1) 81.48 0.000178 -0.37 81.11
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.061 %)
Internal coordinates : 0.000 s ( 0.068 %)
B/P matrices and projection : 0.001 s ( 1.907 %)
Hessian update/contruction : 0.051 s (94.610 %)
Making the step : 0.001 s ( 1.701 %)
Converting the step to Cartesian: 0.000 s ( 0.213 %)
Storing new data : 0.000 s ( 0.131 %)
Checking convergence : 0.000 s ( 0.122 %)
Final printing : 0.001 s ( 1.186 %)
Total time : 0.054 s
Time for energy+gradient : 26.470 s
Time for complete geometry iter : 26.552 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.499526 0.608688 -0.110297
C 1.705346 -0.777523 -0.225445
N 0.550555 -1.565053 -0.098468
C 0.307594 1.348170 0.080991
C -0.803327 0.432785 0.184174
C -0.673240 -0.955611 0.090266
N -2.156540 0.644393 0.356128
C -2.752733 -0.583277 0.363449
N -1.879963 -1.579254 0.200837
C 0.670846 -3.012361 -0.216441
O 2.815960 -1.259438 -0.402204
O 0.293712 2.573952 0.144377
H 1.019471 -3.462604 0.736007
H 2.355546 1.163202 -0.201522
H -3.836150 -0.703432 0.490151
H 1.412552 -3.249976 -1.000811
H -0.323018 -3.422884 -0.467844
H -2.589950 1.562328 0.469102
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.833693 1.150254 -0.208431
1 C 6.0000 0 12.011 3.222637 -1.469306 -0.426029
2 N 7.0000 0 14.007 1.040399 -2.957522 -0.186078
3 C 6.0000 0 12.011 0.581269 2.547673 0.153052
4 C 6.0000 0 12.011 -1.518068 0.817845 0.348038
5 C 6.0000 0 12.011 -1.272239 -1.805843 0.170577
6 N 7.0000 0 14.007 -4.075271 1.217726 0.672985
7 C 6.0000 0 12.011 -5.201912 -1.102234 0.686819
8 N 7.0000 0 14.007 -3.552615 -2.984357 0.379526
9 C 6.0000 0 12.011 1.267715 -5.692537 -0.409015
10 O 8.0000 0 15.999 5.321393 -2.379994 -0.760056
11 O 8.0000 0 15.999 0.555035 4.864064 0.272833
12 H 1.0000 0 1.008 1.926521 -6.543373 1.390851
13 H 1.0000 0 1.008 4.451337 2.198132 -0.380822
14 H 1.0000 0 1.008 -7.249274 -1.329293 0.926252
15 H 1.0000 0 1.008 2.669336 -6.141564 -1.891259
16 H 1.0000 0 1.008 -0.610416 -6.468313 -0.884098
17 H 1.0000 0 1.008 -4.894296 2.952372 0.886474
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406130145539 0.00000000 0.00000000
N 2 1 0 1.403519774310 115.17094322 0.00000000
C 1 2 3 1.415671938554 130.48579656 358.22188086
C 4 1 2 1.443164303113 109.05390411 1.23164946
C 3 2 1 1.380114181206 119.61577303 1.57178467
N 5 4 1 1.380410327203 131.78126101 180.87249367
C 7 5 4 1.364797861466 106.91819606 179.02610794
N 8 7 5 1.334218670374 112.64849366 359.66886187
C 3 2 1 1.457081854852 118.82241558 179.46565418
O 2 1 3 1.223499303656 122.20851939 181.11809955
O 4 1 2 1.227497393963 122.55597111 181.00198822
H 10 3 2 1.109691613994 111.06694548 81.10117777
H 1 2 3 1.024000710571 113.84029037 179.71785722
H 8 7 5 1.097398533750 122.03106435 179.75358640
H 10 3 2 1.105361207927 109.04877564 322.04820554
H 10 3 2 1.104309273336 108.26337827 200.86865918
H 7 5 4 1.021377447359 124.57780431 358.09019252
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.657200883720 0.00000000 0.00000000
N 2 1 0 2.652267996989 115.17094322 0.00000000
C 1 2 3 2.675232259344 130.48579656 358.22188086
C 4 1 2 2.727185299135 109.05390411 1.23164946
C 3 2 1 2.608037836021 119.61577303 1.57178467
N 5 4 1 2.608597470850 131.78126101 180.87249367
C 7 5 4 2.579094186331 106.91819606 179.02610794
N 8 7 5 2.521307889771 112.64849366 359.66886187
C 3 2 1 2.753485660377 118.82241558 179.46565418
O 2 1 3 2.312078608954 122.20851939 181.11809955
O 4 1 2 2.319633904692 122.55597111 181.00198822
H 10 3 2 2.097013243558 111.06694548 81.10117777
H 1 2 3 1.935080903920 113.84029037 179.71785722
H 8 7 5 2.073782688554 122.03106435 179.75358640
H 10 3 2 2.088829962043 109.04877564 322.04820554
H 10 3 2 2.086842093755 108.26337827 200.86865918
H 7 5 4 1.930123654872 124.57780431 358.09019252
------------------------------------------------------------------------------
___
/ \ - 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 ... 3672
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9619
la=0 lb=0: 1041 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.026958754014 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.226e-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 ... 91535
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6635497141555788 0.00e+00 1.02e-04 3.10e-03 1.04e-02 0.700 1.4
2 -600.6637176170365819 -1.68e-04 9.46e-05 2.85e-03 8.01e-03 0.700 1.2
***Turning on AO-DIIS***
3 -600.6638452583176786 -1.28e-04 7.22e-05 2.15e-03 5.77e-03 0.700 1.2
4 -600.6639351070095927 -8.98e-05 1.75e-04 5.23e-03 4.09e-03 0.000 1.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6641448916107038 -2.10e-04 1.23e-05 3.25e-04 2.05e-04 1.3
*** Restarting incremental Fock matrix formation ***
6 -600.6641447695728857 1.22e-07 3.34e-05 9.62e-04 1.09e-04 1.4
7 -600.6641412455469435 3.52e-06 2.65e-05 7.82e-04 3.75e-04 1.3
8 -600.6641451503603548 -3.90e-06 3.57e-06 8.31e-05 1.87e-05 1.3
9 -600.6641451156822313 3.47e-08 2.50e-06 5.27e-05 5.07e-05 1.2
10 -600.6641451554369269 -3.98e-08 9.98e-07 2.49e-05 4.72e-06 1.2
11 -600.6641451543034691 1.13e-09 6.24e-07 1.77e-05 8.20e-06 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66414515438032 Eh -16344.90235 eV
Components:
Nuclear Repulsion : 699.02695875401378 Eh 19021.49058 eV
Electronic Energy : -1299.69110390839410 Eh -35366.39293 eV
One Electron Energy: -2204.34316196866303 Eh -59983.22693 eV
Two Electron Energy: 904.65205806026893 Eh 24616.83400 eV
Virial components:
Potential Energy : -1195.81103438999935 Eh -32539.67253 eV
Kinetic Energy : 595.14688923561903 Eh 16194.77018 eV
Virial Ratio : 2.00927041041220
DFT components:
N(Alpha) : 43.000009042967 electrons
N(Beta) : 43.000009042967 electrons
N(Total) : 86.000018085935 electrons
E(X) : -75.949691639816 Eh
E(C) : -2.946722956352 Eh
E(XC) : -78.896414596167 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1335e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7691e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.2355e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0523e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.1973e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4435e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021720519
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685865673348
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 1.8 sec)
XC gradient ... done ( 7.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000298215 0.000235958 -0.000021635
2 C : 0.000398523 -0.000066950 -0.000058766
3 N : 0.000208855 -0.000315676 -0.000039649
4 C : 0.000118994 0.000449959 0.000009781
5 C : -0.000281982 0.000149078 0.000046677
6 C : -0.000507895 0.000020058 0.000065742
7 N : -0.000351928 -0.000001115 0.000045169
8 C : -0.000143172 -0.000012852 0.000020195
9 N : -0.000429233 -0.000183320 0.000042905
10 C : 0.000118050 -0.000515239 -0.000047178
11 O : 0.000425645 -0.000080706 -0.000066273
12 O : 0.000109708 0.000451279 0.000009728
13 H : 0.000033360 -0.000122372 0.000026609
14 H : 0.000161286 0.000106660 -0.000016600
15 H : -0.000086352 -0.000013776 0.000010002
16 H : 0.000035796 -0.000094854 -0.000027615
17 H : 0.000010775 -0.000126247 -0.000021487
18 H : -0.000118644 0.000120117 0.000022395
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 ... 0.0014882582
RMS gradient ... 0.0002025263
MAX gradient ... 0.0005152388
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.001456674 0.000514601 0.001021656
2 C : -0.001277742 0.000197999 -0.003311438
3 N : 0.000862600 -0.000755601 0.002448261
4 C : -0.000974551 -0.000345607 -0.000566597
5 C : -0.000205653 0.001347092 0.000670985
6 C : -0.000361524 -0.000365583 -0.000364532
7 N : -0.000163576 -0.001160314 -0.000695127
8 C : -0.001166061 -0.000407255 0.000605563
9 N : 0.001106297 0.000380614 -0.000564691
10 C : -0.000422206 -0.000212680 -0.000570114
11 O : 0.000325230 0.000006309 0.001090650
12 O : 0.000363084 -0.000127252 0.000083671
13 H : -0.000037715 -0.000028951 -0.000080018
14 H : -0.000040706 0.000102467 -0.000056259
15 H : -0.000027067 0.000516642 0.000066498
16 H : 0.000115883 0.000109490 0.000052679
17 H : 0.000047475 -0.000024615 0.000046106
18 H : 0.000399557 0.000252646 0.000122707
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000284113 0.0000342275 -0.0000941947
Norm of the Cartesian gradient ... 0.0059560391
RMS gradient ... 0.0008105143
MAX gradient ... 0.0033114383
-------
TIMINGS
-------
Total SCF gradient time .... 9.660 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.309 sec ( 3.2%)
RI-J Coulomb gradient .... 1.774 sec ( 18.4%)
XC gradient .... 7.542 sec ( 78.1%)
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 .... -600.685865673 Eh
Current gradient norm .... 0.005956039 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 .... 0.998240904
Lowest eigenvalues of augmented Hessian:
-0.000103322 0.006715707 0.013686832 0.015036428 0.016938776
Length of the computed step .... 0.059392731
The final length of the internal step .... 0.059392731
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0062260499
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0047122756 RMS(Int)= 0.9302440149
done
Storing new coordinates .... done
The predicted energy change is .... -0.000051843
Previously predicted energy change .... -0.000091257
Actually observed energy change .... -0.000068198
Ratio of predicted to observed change .... 0.747312547
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000681977 0.0000050000 NO
RMS gradient 0.0002973388 0.0001000000 NO
MAX gradient 0.0008714142 0.0003000000 NO
RMS step 0.0062260499 0.0020000000 NO
MAX step 0.0257344560 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.23
Max(Dihed) 1.47 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) 1.4061 0.000306 -0.0008 1.4053
2. B(N 2,C 1) 1.4035 0.000224 -0.0002 1.4033
3. B(C 3,N 0) 1.4157 0.000444 -0.0010 1.4146
4. B(C 4,C 3) 1.4432 -0.000020 -0.0003 1.4429
5. B(C 5,C 4) 1.3976 0.000433 -0.0005 1.3971
6. B(C 5,N 2) 1.3801 0.000368 -0.0002 1.3799
7. B(N 6,C 4) 1.3804 -0.000127 0.0004 1.3808
8. B(C 7,N 6) 1.3648 -0.000051 0.0006 1.3654
9. B(N 8,C 7) 1.3342 0.000604 -0.0008 1.3334
10. B(N 8,C 5) 1.3628 -0.000303 0.0009 1.3638
11. B(C 9,N 2) 1.4571 0.000175 -0.0002 1.4569
12. B(O 10,C 1) 1.2235 0.000135 0.0002 1.2237
13. B(O 11,C 3) 1.2275 -0.000127 0.0003 1.2278
14. B(H 12,C 9) 1.1097 -0.000069 0.0001 1.1098
15. B(H 13,N 0) 1.0240 0.000026 0.0000 1.0240
16. B(H 14,C 7) 1.0974 -0.000022 0.0001 1.0975
17. B(H 15,C 9) 1.1054 0.000018 -0.0000 1.1053
18. B(H 16,C 9) 1.1043 -0.000045 0.0001 1.1044
19. B(H 17,N 6) 1.0214 0.000071 0.0000 1.0214
20. A(C 1,N 0,H 13) 113.84 0.000354 -0.03 113.81
21. A(C 3,N 0,H 13) 115.66 0.000159 0.00 115.66
22. A(C 1,N 0,C 3) 130.49 -0.000516 0.02 130.50
23. A(N 0,C 1,N 2) 115.17 0.000433 -0.14 115.03
24. A(N 0,C 1,O 10) 122.21 -0.000374 0.02 122.23
25. A(N 2,C 1,O 10) 122.61 -0.000075 -0.02 122.60
26. A(C 1,N 2,C 9) 118.82 0.000312 -0.18 118.64
27. A(C 5,N 2,C 9) 121.53 -0.000032 -0.12 121.41
28. A(C 1,N 2,C 5) 119.62 -0.000294 -0.06 119.56
29. A(C 4,C 3,O 11) 128.39 0.000214 -0.07 128.32
30. A(N 0,C 3,O 11) 122.56 -0.000586 0.15 122.71
31. A(N 0,C 3,C 4) 109.05 0.000372 -0.09 108.96
32. A(C 3,C 4,N 6) 131.78 0.000382 -0.07 131.72
33. A(C 3,C 4,C 5) 123.62 -0.000168 0.06 123.68
34. A(C 5,C 4,N 6) 104.59 -0.000214 0.01 104.60
35. A(N 2,C 5,C 4) 122.03 0.000160 -0.08 121.95
36. A(C 4,C 5,N 8) 111.51 -0.000102 0.04 111.55
37. A(N 2,C 5,N 8) 126.45 -0.000058 0.05 126.50
38. A(C 4,N 6,H 17) 124.58 -0.000730 0.23 124.81
39. A(C 7,N 6,H 17) 128.50 0.000151 0.03 128.53
40. A(C 4,N 6,C 7) 106.92 0.000576 -0.07 106.85
41. A(N 6,C 7,N 8) 112.65 -0.000668 0.09 112.74
42. A(N 8,C 7,H 14) 125.32 0.000871 -0.23 125.09
43. A(N 6,C 7,H 14) 122.03 -0.000204 0.14 122.17
44. A(C 5,N 8,C 7) 104.33 0.000406 -0.07 104.26
45. A(H 15,C 9,H 16) 111.25 0.000145 -0.09 111.16
46. A(H 12,C 9,H 16) 109.11 -0.000117 0.02 109.13
47. A(N 2,C 9,H 16) 108.26 0.000097 -0.04 108.22
48. A(H 12,C 9,H 15) 108.12 -0.000011 0.03 108.15
49. A(N 2,C 9,H 15) 109.05 -0.000177 0.06 109.10
50. A(N 2,C 9,H 12) 111.07 0.000065 0.02 111.09
51. D(N 2,C 1,N 0,C 3) -1.78 -0.000520 0.92 -0.86
52. D(N 2,C 1,N 0,H 13) 179.72 -0.000359 0.77 180.49
53. D(O 10,C 1,N 0,H 13) 0.84 0.000548 -0.42 0.42
54. D(O 10,C 1,N 0,C 3) 179.34 0.000387 -0.27 179.07
55. D(C 9,N 2,C 1,N 0) 179.47 0.000079 0.30 179.76
56. D(C 5,N 2,C 1,N 0) 1.57 0.000496 -1.00 0.58
57. D(C 5,N 2,C 1,O 10) -179.55 -0.000418 0.18 -179.37
58. D(C 9,N 2,C 1,O 10) -1.66 -0.000835 1.47 -0.18
59. D(O 11,C 3,N 0,H 13) -0.52 -0.000046 -0.21 -0.73
60. D(O 11,C 3,N 0,C 1) -179.00 0.000115 -0.36 -179.36
61. D(C 4,C 3,N 0,C 1) 1.23 0.000273 -0.43 0.81
62. D(C 4,C 3,N 0,H 13) 179.71 0.000112 -0.28 179.43
63. D(N 6,C 4,C 3,N 0) -179.13 -0.000006 -0.26 -179.38
64. D(C 5,C 4,C 3,O 11) 179.67 0.000145 0.02 179.70
65. D(C 5,C 4,C 3,N 0) -0.58 -0.000028 0.09 -0.48
66. D(N 6,C 4,C 3,O 11) 1.12 0.000167 -0.32 0.80
67. D(N 8,C 5,C 4,N 6) -0.14 0.000020 -0.10 -0.24
68. D(N 2,C 5,C 4,N 6) 179.53 0.000051 0.02 179.55
69. D(N 2,C 5,C 4,C 3) 0.65 0.000061 -0.25 0.40
70. D(N 8,C 5,N 2,C 9) 0.63 0.000151 -0.49 0.14
71. D(N 8,C 5,N 2,C 1) 178.47 -0.000270 0.83 179.30
72. D(N 8,C 5,C 4,C 3) -179.03 0.000029 -0.37 -179.39
73. D(C 4,C 5,N 2,C 9) -178.99 0.000114 -0.63 -179.62
74. D(C 4,C 5,N 2,C 1) -1.16 -0.000306 0.70 -0.46
75. D(H 17,N 6,C 4,C 5) 179.34 -0.000063 0.18 179.52
76. D(H 17,N 6,C 4,C 3) -1.91 -0.000083 0.48 -1.43
77. D(C 7,N 6,C 4,C 5) 0.27 0.000103 -0.24 0.03
78. D(C 7,N 6,C 4,C 3) 179.03 0.000083 0.06 179.09
79. D(H 14,C 7,N 6,C 4) 179.75 -0.000080 0.19 179.94
80. D(N 8,C 7,N 6,H 17) -179.35 -0.000013 -0.04 -179.38
81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.50 0.17
82. D(H 14,C 7,N 6,H 17) 0.74 0.000104 -0.35 0.39
83. D(C 5,N 8,C 7,H 14) -179.85 0.000080 -0.25 -180.11
84. D(C 5,N 8,C 7,N 6) 0.23 0.000202 -0.55 -0.32
85. D(C 7,N 8,C 5,C 4) -0.05 -0.000134 0.40 0.35
86. D(C 7,N 8,C 5,N 2) -179.71 -0.000168 0.28 -179.43
87. D(H 16,C 9,N 2,C 1) -159.13 0.000142 -0.70 -159.83
88. D(H 15,C 9,N 2,C 5) 139.90 -0.000159 0.54 140.44
89. D(H 15,C 9,N 2,C 1) -37.95 0.000271 -0.79 -38.74
90. D(H 12,C 9,N 2,C 5) -101.05 -0.000245 0.62 -100.43
91. D(H 12,C 9,N 2,C 1) 81.10 0.000186 -0.71 80.39
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.066 %)
Internal coordinates : 0.000 s ( 0.078 %)
B/P matrices and projection : 0.001 s ( 1.980 %)
Hessian update/contruction : 0.046 s (94.319 %)
Making the step : 0.001 s ( 1.830 %)
Converting the step to Cartesian: 0.000 s ( 0.232 %)
Storing new data : 0.000 s ( 0.105 %)
Checking convergence : 0.000 s ( 0.121 %)
Final printing : 0.001 s ( 1.267 %)
Total time : 0.049 s
Time for energy+gradient : 26.202 s
Time for complete geometry iter : 26.298 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.498897 0.607784 -0.110564
C 1.705841 -0.777839 -0.221869
N 0.548968 -1.563782 -0.107738
C 0.308463 1.347481 0.082666
C -0.802549 0.432272 0.182707
C -0.674238 -0.955450 0.086064
N -2.155370 0.645657 0.359721
C -2.752175 -0.582463 0.361507
N -1.881245 -1.579391 0.201762
C 0.671354 -3.011509 -0.215862
O 2.815439 -1.259838 -0.405768
O 0.292921 2.573408 0.149067
H 1.017886 -3.455462 0.740450
H 2.354781 1.162114 -0.204417
H -3.835479 -0.705350 0.487247
H 1.414266 -3.254414 -0.997432
H -0.321656 -3.424236 -0.467542
H -2.589916 1.563120 0.472449
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.832504 1.148545 -0.208936
1 C 6.0000 0 12.011 3.223573 -1.469902 -0.419272
2 N 7.0000 0 14.007 1.037399 -2.955119 -0.203595
3 C 6.0000 0 12.011 0.582910 2.546370 0.156216
4 C 6.0000 0 12.011 -1.516597 0.816876 0.345266
5 C 6.0000 0 12.011 -1.274125 -1.805538 0.162638
6 N 7.0000 0 14.007 -4.073058 1.220115 0.679774
7 C 6.0000 0 12.011 -5.200857 -1.100696 0.683149
8 N 7.0000 0 14.007 -3.555038 -2.984617 0.381276
9 C 6.0000 0 12.011 1.268675 -5.690927 -0.407920
10 O 8.0000 0 15.999 5.320408 -2.380748 -0.766790
11 O 8.0000 0 15.999 0.553541 4.863037 0.281695
12 H 1.0000 0 1.008 1.923525 -6.529877 1.399247
13 H 1.0000 0 1.008 4.449890 2.196077 -0.386291
14 H 1.0000 0 1.008 -7.248006 -1.332918 0.920763
15 H 1.0000 0 1.008 2.672575 -6.149951 -1.884874
16 H 1.0000 0 1.008 -0.607842 -6.470867 -0.883526
17 H 1.0000 0 1.008 -4.894232 2.953868 0.892800
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405405363513 0.00000000 0.00000000
N 2 1 0 1.403241758776 115.11072652 0.00000000
C 1 2 3 1.414787276036 130.55582984 359.13439203
C 4 1 2 1.442900340521 109.00966209 0.78891385
C 3 2 1 1.379804077985 119.69293162 0.59495807
N 5 4 1 1.380938597086 131.69643117 180.61668413
C 7 5 4 1.365452157330 106.81984058 179.07261613
N 8 7 5 1.333380306589 112.75732319 0.17630622
C 3 2 1 1.456908719325 118.76834556 179.78334579
O 2 1 3 1.223661842087 122.26117141 179.95421739
O 4 1 2 1.227822562353 122.68789482 180.62148898
H 10 3 2 1.109824776170 111.08670295 80.39692787
H 1 2 3 1.024025247215 113.78936730 180.47155243
H 8 7 5 1.097478662165 122.16034112 179.94230464
H 10 3 2 1.105338285907 109.10545270 321.25985417
H 10 3 2 1.104425552017 108.22384871 200.17388665
H 7 5 4 1.021408540627 124.73065589 358.60723682
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.655831244184 0.00000000 0.00000000
N 2 1 0 2.651742623768 115.11072652 0.00000000
C 1 2 3 2.673560489465 130.55582984 359.13439203
C 4 1 2 2.726686482127 109.00966209 0.78891385
C 3 2 1 2.607451825860 119.69293162 0.59495807
N 5 4 1 2.609595756254 131.69643117 180.61668413
C 7 5 4 2.580330626325 106.81984058 179.07261613
N 8 7 5 2.519723611817 112.75732319 0.17630622
C 3 2 1 2.753158481645 118.76834556 179.78334579
O 2 1 3 2.312385762074 122.26117141 179.95421739
O 4 1 2 2.320248383896 122.68789482 180.62148898
H 10 3 2 2.097264883601 111.08670295 80.39692787
H 1 2 3 1.935127271457 113.78936730 180.47155243
H 8 7 5 2.073934109314 122.16034112 179.94230464
H 10 3 2 2.088786645702 109.10545270 321.25985417
H 10 3 2 2.087061828617 108.22384871 200.17388665
H 7 5 4 1.930182412634 124.73065589 358.60723682
------------------------------------------------------------------------------
___
/ \ - 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 ... 3672
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9623
la=0 lb=0: 1041 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.097520130452 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.233e-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 ... 91531
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6640804070439117 0.00e+00 5.22e-05 1.10e-03 3.55e-03 0.700 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -600.6641146290719462 -3.42e-05 1.59e-04 3.30e-03 2.71e-03 1.3
*** Restarting incremental Fock matrix formation ***
3 -600.6642006265240070 -8.60e-05 2.53e-05 5.89e-04 8.06e-05 1.5
4 -600.6642012466884353 -6.20e-07 1.64e-05 4.13e-04 1.03e-04 1.2
5 -600.6642010032180679 2.43e-07 1.44e-05 3.45e-04 1.49e-04 1.0
6 -600.6642014571912114 -4.54e-07 8.32e-06 2.17e-04 3.79e-05 1.0
7 -600.6642013524037793 1.05e-07 5.54e-06 1.33e-04 6.22e-05 1.2
8 -600.6642015164861732 -1.64e-07 2.40e-06 6.46e-05 7.78e-06 1.3
9 -600.6642015054112562 1.11e-08 1.52e-06 4.08e-05 1.64e-05 1.2
10 -600.6642015214506500 -1.60e-08 1.03e-06 2.25e-05 4.48e-06 1.2
11 -600.6642015217257722 -2.75e-10 6.08e-07 1.65e-05 7.94e-06 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66420152532896 Eh -16344.90388 eV
Components:
Nuclear Repulsion : 699.09752013045249 Eh 19023.41065 eV
Electronic Energy : -1299.76172165578146 Eh -35368.31454 eV
One Electron Energy: -2204.48136431436797 Eh -59986.98760 eV
Two Electron Energy: 904.71964265858662 Eh 24618.67307 eV
Virial components:
Potential Energy : -1195.81383572187269 Eh -32539.74876 eV
Kinetic Energy : 595.14963419654362 Eh 16194.84488 eV
Virial Ratio : 2.00926585015251
DFT components:
N(Alpha) : 43.000008271270 electrons
N(Beta) : 43.000008271270 electrons
N(Total) : 86.000016542541 electrons
E(X) : -75.950270207109 Eh
E(C) : -2.946777822399 Eh
E(XC) : -78.897048029508 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.7512e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6530e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.0827e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7075e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.9433e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1404e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 14.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021723888
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685925413299
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297757 0.000235672 -0.000021785
2 C : 0.000398258 -0.000067170 -0.000057548
3 N : 0.000208480 -0.000314939 -0.000042514
4 C : 0.000119071 0.000449624 0.000010426
5 C : -0.000283519 0.000148067 0.000046634
6 C : -0.000515627 0.000022523 0.000066713
7 N : -0.000350731 -0.000001597 0.000045724
8 C : -0.000134073 -0.000013094 0.000018339
9 N : -0.000429593 -0.000183924 0.000043072
10 C : 0.000118231 -0.000515192 -0.000046353
11 O : 0.000425570 -0.000080820 -0.000066820
12 O : 0.000109628 0.000451346 0.000010563
13 H : 0.000033582 -0.000122514 0.000026865
14 H : 0.000161351 0.000106617 -0.000016810
15 H : -0.000086117 -0.000013806 0.000009930
16 H : 0.000035685 -0.000094790 -0.000027461
17 H : 0.000010821 -0.000126259 -0.000021477
18 H : -0.000118773 0.000120255 0.000022504
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 ... 0.0014897992
RMS gradient ... 0.0002027360
MAX gradient ... 0.0005156272
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000438705 -0.000177480 0.000553343
2 C : -0.000799963 0.000401578 -0.000404774
3 N : 0.000404790 -0.000008547 0.001078493
4 C : -0.000280744 -0.000667457 -0.000658877
5 C : 0.000572929 0.000720573 0.000311681
6 C : -0.000358406 -0.000000193 -0.000781323
7 N : -0.000005363 -0.000191417 0.000044424
8 C : -0.000452813 -0.000783235 -0.000539782
9 N : 0.000062443 0.000125078 0.000676589
10 C : -0.000122464 -0.000015612 -0.000316833
11 O : 0.000370585 -0.000114420 -0.000053539
12 O : 0.000012125 0.000303789 0.000170097
13 H : -0.000004040 -0.000041882 -0.000009048
14 H : -0.000074882 0.000075802 -0.000184216
15 H : -0.000014990 0.000143873 -0.000042800
16 H : 0.000049459 -0.000010121 0.000020501
17 H : -0.000008226 -0.000009122 -0.000046018
18 H : 0.000210855 0.000248794 0.000182082
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000321332 0.0000355808 -0.0000925436
Norm of the Cartesian gradient ... 0.0027739859
RMS gradient ... 0.0003774917
MAX gradient ... 0.0010784932
-------
TIMINGS
-------
Total SCF gradient time .... 10.059 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.309 sec ( 3.1%)
RI-J Coulomb gradient .... 1.969 sec ( 19.6%)
XC gradient .... 7.750 sec ( 77.1%)
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 .... -600.685925413 Eh
Current gradient norm .... 0.002773986 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 .... 0.998822109
Lowest eigenvalues of augmented Hessian:
-0.000033566 0.006758549 0.010485909 0.014545247 0.017012435
Length of the computed step .... 0.048579332
The final length of the internal step .... 0.048579332
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0050924977
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0055070404 RMS(Int)= 0.9299074827
done
Storing new coordinates .... done
The predicted energy change is .... -0.000016823
Previously predicted energy change .... -0.000051843
Actually observed energy change .... -0.000059740
Ratio of predicted to observed change .... 1.152313889
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000597400 0.0000050000 NO
RMS gradient 0.0001460312 0.0001000000 NO
MAX gradient 0.0005159880 0.0003000000 NO
RMS step 0.0050924977 0.0020000000 NO
MAX step 0.0162916167 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.14
Max(Dihed) 0.93 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) 1.4054 -0.000238 0.0000 1.4054
2. B(N 2,C 1) 1.4032 -0.000047 0.0001 1.4033
3. B(C 3,N 0) 1.4148 -0.000024 -0.0003 1.4144
4. B(C 4,C 3) 1.4429 -0.000293 0.0002 1.4431
5. B(C 5,C 4) 1.3970 0.000092 -0.0003 1.3967
6. B(C 5,N 2) 1.3798 0.000105 -0.0001 1.3797
7. B(N 6,C 4) 1.3809 0.000074 0.0002 1.3812
8. B(C 7,N 6) 1.3655 0.000516 -0.0002 1.3652
9. B(N 8,C 7) 1.3334 -0.000129 -0.0002 1.3332
10. B(N 8,C 5) 1.3637 0.000137 0.0004 1.3640
11. B(C 9,N 2) 1.4569 0.000094 -0.0002 1.4568
12. B(O 10,C 1) 1.2237 0.000389 -0.0002 1.2235
13. B(O 11,C 3) 1.2278 0.000313 -0.0001 1.2278
14. B(H 12,C 9) 1.1098 0.000008 0.0000 1.1098
15. B(H 13,N 0) 1.0240 -0.000005 0.0000 1.0241
16. B(H 14,C 7) 1.0975 -0.000006 0.0001 1.0975
17. B(H 15,C 9) 1.1053 0.000022 -0.0001 1.1053
18. B(H 16,C 9) 1.1044 0.000020 -0.0000 1.1044
19. B(H 17,N 6) 1.0214 0.000153 -0.0002 1.0212
20. A(C 1,N 0,H 13) 113.79 0.000161 -0.04 113.75
21. A(C 3,N 0,H 13) 115.64 -0.000002 0.00 115.65
22. A(C 1,N 0,C 3) 130.56 -0.000162 0.03 130.59
23. A(N 0,C 1,N 2) 115.11 0.000161 -0.04 115.07
24. A(N 0,C 1,O 10) 122.26 -0.000131 0.05 122.31
25. A(N 2,C 1,O 10) 122.63 -0.000030 0.02 122.65
26. A(C 1,N 2,C 9) 118.77 0.000061 -0.10 118.67
27. A(C 5,N 2,C 9) 121.53 -0.000040 -0.06 121.48
28. A(C 1,N 2,C 5) 119.69 -0.000024 -0.01 119.68
29. A(C 4,C 3,O 11) 128.30 -0.000070 -0.02 128.28
30. A(N 0,C 3,O 11) 122.69 -0.000057 0.06 122.75
31. A(N 0,C 3,C 4) 109.01 0.000127 -0.05 108.96
32. A(C 3,C 4,N 6) 131.70 0.000160 -0.06 131.64
33. A(C 3,C 4,C 5) 123.68 0.000072 0.01 123.69
34. A(C 5,C 4,N 6) 104.62 -0.000233 0.05 104.66
35. A(N 2,C 5,C 4) 121.94 -0.000176 0.00 121.95
36. A(C 4,C 5,N 8) 111.55 0.000172 -0.02 111.53
37. A(N 2,C 5,N 8) 126.50 0.000004 0.00 126.51
38. A(C 4,N 6,H 17) 124.73 -0.000371 0.12 124.86
39. A(C 7,N 6,H 17) 128.45 0.000170 -0.08 128.37
40. A(C 4,N 6,C 7) 106.82 0.000202 -0.07 106.75
41. A(N 6,C 7,N 8) 112.76 -0.000234 0.06 112.82
42. A(N 8,C 7,H 14) 125.08 0.000262 -0.14 124.94
43. A(N 6,C 7,H 14) 122.16 -0.000028 0.07 122.23
44. A(C 5,N 8,C 7) 104.25 0.000091 -0.03 104.22
45. A(H 15,C 9,H 16) 111.16 0.000016 -0.04 111.13
46. A(H 12,C 9,H 16) 109.12 -0.000031 0.01 109.13
47. A(N 2,C 9,H 16) 108.22 0.000005 -0.02 108.21
48. A(H 12,C 9,H 15) 108.15 -0.000040 0.03 108.18
49. A(N 2,C 9,H 15) 109.11 -0.000002 0.02 109.13
50. A(N 2,C 9,H 12) 111.09 0.000053 -0.00 111.09
51. D(N 2,C 1,N 0,C 3) -0.87 -0.000131 0.71 -0.15
52. D(N 2,C 1,N 0,H 13) -179.53 0.000036 0.02 -179.50
53. D(O 10,C 1,N 0,H 13) 0.43 0.000069 -0.17 0.25
54. D(O 10,C 1,N 0,C 3) 179.09 -0.000098 0.52 179.60
55. D(C 9,N 2,C 1,N 0) 179.78 -0.000105 0.54 180.32
56. D(C 5,N 2,C 1,N 0) 0.59 0.000129 -0.69 -0.09
57. D(C 5,N 2,C 1,O 10) -179.36 0.000096 -0.49 -179.85
58. D(C 9,N 2,C 1,O 10) -0.17 -0.000137 0.74 0.57
59. D(O 11,C 3,N 0,H 13) -0.74 -0.000168 0.50 -0.23
60. D(O 11,C 3,N 0,C 1) -179.38 -0.000000 -0.19 -179.57
61. D(C 4,C 3,N 0,C 1) 0.79 0.000097 -0.48 0.30
62. D(C 4,C 3,N 0,H 13) 179.43 -0.000071 0.21 179.64
63. D(N 6,C 4,C 3,N 0) -179.38 -0.000014 -0.08 -179.47
64. D(C 5,C 4,C 3,O 11) 179.67 0.000034 -0.02 179.65
65. D(C 5,C 4,C 3,N 0) -0.51 -0.000070 0.29 -0.21
66. D(N 6,C 4,C 3,O 11) 0.80 0.000091 -0.40 0.39
67. D(N 8,C 5,C 4,N 6) -0.24 -0.000060 0.13 -0.10
68. D(N 2,C 5,C 4,N 6) 179.54 0.000049 -0.07 179.47
69. D(N 2,C 5,C 4,C 3) 0.41 0.000089 -0.37 0.04
70. D(N 8,C 5,N 2,C 9) 0.14 0.000249 -0.93 -0.79
71. D(N 8,C 5,N 2,C 1) 179.31 0.000010 0.31 179.62
72. D(N 8,C 5,C 4,C 3) -179.37 -0.000020 -0.16 -179.53
73. D(C 4,C 5,N 2,C 9) -179.60 0.000123 -0.68 -180.28
74. D(C 4,C 5,N 2,C 1) -0.43 -0.000116 0.56 0.13
75. D(H 17,N 6,C 4,C 5) 179.57 -0.000042 -0.09 179.49
76. D(H 17,N 6,C 4,C 3) -1.39 -0.000088 0.24 -1.15
77. D(C 7,N 6,C 4,C 5) 0.04 -0.000098 0.01 0.05
78. D(C 7,N 6,C 4,C 3) 179.07 -0.000145 0.33 179.41
79. D(H 14,C 7,N 6,C 4) 179.94 0.000042 0.03 179.97
80. D(N 8,C 7,N 6,H 17) -179.34 0.000178 -0.10 -179.44
81. D(N 8,C 7,N 6,C 4) 0.18 0.000234 -0.15 0.02
82. D(H 14,C 7,N 6,H 17) 0.43 -0.000014 0.09 0.52
83. D(C 5,N 8,C 7,H 14) 179.93 -0.000063 0.05 179.98
84. D(C 5,N 8,C 7,N 6) -0.31 -0.000262 0.24 -0.08
85. D(C 7,N 8,C 5,C 4) 0.34 0.000195 -0.23 0.10
86. D(C 7,N 8,C 5,N 2) -179.43 0.000081 -0.01 -179.44
87. D(H 16,C 9,N 2,C 1) -159.83 0.000124 -0.75 -160.57
88. D(H 15,C 9,N 2,C 5) 140.43 -0.000092 0.47 140.90
89. D(H 15,C 9,N 2,C 1) -38.74 0.000146 -0.79 -39.53
90. D(H 12,C 9,N 2,C 5) -100.43 -0.000110 0.51 -99.92
91. D(H 12,C 9,N 2,C 1) 80.40 0.000127 -0.74 79.65
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.014 %)
Internal coordinates : 0.000 s ( 1.154 %)
B/P matrices and projection : 0.001 s (30.769 %)
Hessian update/contruction : 0.000 s (12.413 %)
Making the step : 0.001 s (27.308 %)
Converting the step to Cartesian: 0.000 s ( 3.042 %)
Storing new data : 0.000 s ( 2.692 %)
Checking convergence : 0.000 s ( 1.923 %)
Final printing : 0.001 s (19.685 %)
Total time : 0.003 s
Time for energy+gradient : 26.420 s
Time for complete geometry iter : 26.449 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.498231 0.607624 -0.113512
C 1.705854 -0.778015 -0.224227
N 0.547438 -1.562962 -0.118875
C 0.308974 1.347378 0.084736
C -0.802714 0.432031 0.179868
C -0.674873 -0.955145 0.080520
N -2.155113 0.646373 0.360623
C -2.751550 -0.581686 0.361863
N -1.882526 -1.578844 0.195064
C 0.671630 -3.011219 -0.215104
O 2.815774 -1.260483 -0.403850
O 0.292948 2.573112 0.153375
H 1.019005 -3.446821 0.744758
H 2.355199 1.161363 -0.201228
H -3.834469 -0.706339 0.489652
H 1.413904 -3.260067 -0.995313
H -0.321061 -3.426979 -0.462995
H -2.590466 1.562782 0.477095
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.831245 1.148243 -0.214506
1 C 6.0000 0 12.011 3.223597 -1.470236 -0.423727
2 N 7.0000 0 14.007 1.034508 -2.953570 -0.224640
3 C 6.0000 0 12.011 0.583877 2.546175 0.160127
4 C 6.0000 0 12.011 -1.516909 0.816421 0.339901
5 C 6.0000 0 12.011 -1.275325 -1.804963 0.152160
6 N 7.0000 0 14.007 -4.072574 1.221468 0.681478
7 C 6.0000 0 12.011 -5.199675 -1.099226 0.683823
8 N 7.0000 0 14.007 -3.557458 -2.983583 0.368617
9 C 6.0000 0 12.011 1.269196 -5.690379 -0.406487
10 O 8.0000 0 15.999 5.321043 -2.381967 -0.763167
11 O 8.0000 0 15.999 0.553591 4.862478 0.289836
12 H 1.0000 0 1.008 1.925641 -6.513547 1.407389
13 H 1.0000 0 1.008 4.450682 2.194658 -0.380267
14 H 1.0000 0 1.008 -7.246097 -1.334787 0.925308
15 H 1.0000 0 1.008 2.671892 -6.160634 -1.880870
16 H 1.0000 0 1.008 -0.606717 -6.476052 -0.874935
17 H 1.0000 0 1.008 -4.895271 2.953231 0.901579
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405475648444 0.00000000 0.00000000
N 2 1 0 1.403270285502 115.06284468 0.00000000
C 1 2 3 1.414520324660 130.60422272 359.84675886
C 4 1 2 1.443177047211 108.97610616 0.29680692
C 3 2 1 1.379580590544 119.72307348 359.91342211
N 5 4 1 1.381158307093 131.64114720 180.52222465
C 7 5 4 1.365234957350 106.75621744 179.40444133
N 8 7 5 1.333172798114 112.82491641 0.00000000
C 3 2 1 1.456754184201 118.73575043 180.32249081
O 2 1 3 1.223504375109 122.29935011 179.75855521
O 4 1 2 1.227759429010 122.74621500 180.42135220
H 10 3 2 1.109843636181 111.08504483 79.65888336
H 1 2 3 1.024068632106 113.74866041 180.49354645
H 8 7 5 1.097534810979 122.23049108 179.96142290
H 10 3 2 1.105271144410 109.13023838 320.47557249
H 10 3 2 1.104418850516 108.20723517 199.43076706
H 7 5 4 1.021226553035 124.86290285 358.86225009
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.655964063454 0.00000000 0.00000000
N 2 1 0 2.651796531468 115.06284468 0.00000000
C 1 2 3 2.673056024474 130.60422272 359.84675886
C 4 1 2 2.727209381990 108.97610616 0.29680692
C 3 2 1 2.607029495801 119.72307348 359.91342211
N 5 4 1 2.610010947995 131.64114720 180.52222465
C 7 5 4 2.579920177847 106.75621744 179.40444133
N 8 7 5 2.519331477629 112.82491641 0.00000000
C 3 2 1 2.752866452584 118.73575043 180.32249081
O 2 1 3 2.312088192610 122.29935011 179.75855521
O 4 1 2 2.320129079168 122.74621500 180.42135220
H 10 3 2 2.097300523858 111.08504483 79.65888336
H 1 2 3 1.935209257019 113.74866041 180.49354645
H 8 7 5 2.074040215194 122.23049108 179.96142290
H 10 3 2 2.088659766660 109.13023838 320.47557249
H 10 3 2 2.087049164615 108.20723517 199.43076706
H 7 5 4 1.929838505925 124.86290285 358.86225009
------------------------------------------------------------------------------
___
/ \ - 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 ... 3672
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9625
la=0 lb=0: 1041 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.122002268314 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.241e-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 ... 91527
Total number of batches ... 1439
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6641193859794612 0.00e+00 5.57e-05 1.30e-03 3.35e-03 0.700 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -600.6641483609104171 -2.90e-05 1.68e-04 3.88e-03 2.58e-03 1.1
*** Restarting incremental Fock matrix formation ***
3 -600.6642219608849018 -7.36e-05 2.52e-05 4.94e-04 9.15e-05 1.3
4 -600.6642226481338867 -6.87e-07 1.50e-05 3.29e-04 6.21e-05 1.1
5 -600.6642222396218358 4.09e-07 1.21e-05 2.52e-04 1.17e-04 1.3
6 -600.6642227500543640 -5.10e-07 4.00e-06 1.15e-04 1.90e-05 1.3
7 -600.6642227022590532 4.78e-08 2.89e-06 8.98e-05 4.78e-05 1.3
8 -600.6642227625906116 -6.03e-08 8.86e-07 1.95e-05 2.69e-06 1.3
9 -600.6642227606206461 1.97e-09 5.87e-07 1.46e-05 5.87e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66422276253468 Eh -16344.90446 eV
Components:
Nuclear Repulsion : 699.12200226831385 Eh 19024.07685 eV
Electronic Energy : -1299.78622503084853 Eh -35368.98131 eV
One Electron Energy: -2204.52951155831533 Eh -59988.29776 eV
Two Electron Energy: 904.74328652746692 Eh 24619.31645 eV
Virial components:
Potential Energy : -1195.81618468723718 Eh -32539.81268 eV
Kinetic Energy : 595.15196192470239 Eh 16194.90822 eV
Virial Ratio : 2.00926193844679
DFT components:
N(Alpha) : 43.000006447659 electrons
N(Beta) : 43.000006447659 electrons
N(Total) : 86.000012895319 electrons
E(X) : -75.950766816366 Eh
E(C) : -2.946804330053 Eh
E(XC) : -78.897571146419 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9700e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4649e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.8736e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5842e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.8688e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.3745e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 12 sec
Finished LeanSCF after 12.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021724880
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685947642042
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 2.7 sec)
XC gradient ... done ( 8.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297324 0.000235682 -0.000023218
2 C : 0.000398240 -0.000067304 -0.000057307
3 N : 0.000208046 -0.000314555 -0.000045678
4 C : 0.000119227 0.000449531 0.000011496
5 C : -0.000285757 0.000146580 0.000046566
6 C : -0.000518192 0.000022946 0.000067176
7 N : -0.000350666 -0.000001314 0.000045550
8 C : -0.000129141 -0.000012480 0.000017633
9 N : -0.000429788 -0.000183712 0.000041455
10 C : 0.000118394 -0.000515203 -0.000045105
11 O : 0.000425644 -0.000080894 -0.000066218
12 O : 0.000109751 0.000451341 0.000011622
13 H : 0.000033828 -0.000122546 0.000027215
14 H : 0.000161522 0.000106528 -0.000015885
15 H : -0.000085911 -0.000013806 0.000010090
16 H : 0.000035518 -0.000094863 -0.000027298
17 H : 0.000010856 -0.000126201 -0.000021214
18 H : -0.000118895 0.000120271 0.000023121
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 ... 0.0014903891
RMS gradient ... 0.0002028163
MAX gradient ... 0.0005181924
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000114742 -0.000300626 0.000229703
2 C : -0.000274721 0.000267650 0.000022491
3 N : 0.000071777 0.000209571 0.000428072
4 C : 0.000210545 -0.000402487 0.000053137
5 C : 0.000472096 0.000020900 -0.000069467
6 C : -0.000034831 0.000113193 -0.000233500
7 N : -0.000177776 0.000285819 -0.000089271
8 C : 0.000150944 -0.000457041 -0.000146058
9 N : -0.000398579 0.000021613 0.000220633
10 C : 0.000027765 0.000051185 -0.000116435
11 O : 0.000208833 -0.000107882 -0.000163201
12 O : -0.000162652 0.000276986 -0.000098552
13 H : -0.000030553 -0.000028216 -0.000000657
14 H : -0.000037812 0.000050446 -0.000121085
15 H : -0.000007886 -0.000044275 -0.000039291
16 H : 0.000011083 -0.000018680 0.000014254
17 H : -0.000008421 -0.000006576 -0.000043611
18 H : 0.000094930 0.000068418 0.000152839
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000299197 0.0000391464 -0.0000901345
Norm of the Cartesian gradient ... 0.0013783135
RMS gradient ... 0.0001875647
MAX gradient ... 0.0004720957
-------
TIMINGS
-------
Total SCF gradient time .... 11.142 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.313 sec ( 2.8%)
RI-J Coulomb gradient .... 2.680 sec ( 24.1%)
XC gradient .... 8.114 sec ( 72.8%)
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 .... -600.685947642 Eh
Current gradient norm .... 0.001378314 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 .... 0.999039235
Lowest eigenvalues of augmented Hessian:
-0.000015308 0.006292248 0.006879647 0.014599229 0.016728708
Length of the computed step .... 0.043866887
The final length of the internal step .... 0.043866887
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0045984992
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0055087577 RMS(Int)= 1.7406136248
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007669
Previously predicted energy change .... -0.000016823
Actually observed energy change .... -0.000022229
Ratio of predicted to observed change .... 1.321364760
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000222287 0.0000050000 NO
RMS gradient 0.0000980501 0.0001000000 YES
MAX gradient 0.0003404164 0.0003000000 NO
RMS step 0.0045984992 0.0020000000 NO
MAX step 0.0136210413 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.09
Max(Dihed) 0.78 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) 1.4055 -0.000244 0.0004 1.4058
2. B(N 2,C 1) 1.4033 -0.000073 0.0001 1.4034
3. B(C 3,N 0) 1.4145 -0.000159 0.0000 1.4145
4. B(C 4,C 3) 1.4432 -0.000185 0.0003 1.4435
5. B(C 5,C 4) 1.3966 -0.000112 -0.0001 1.3965
6. B(C 5,N 2) 1.3796 -0.000049 0.0000 1.3796
7. B(N 6,C 4) 1.3812 0.000163 -0.0001 1.3810
8. B(C 7,N 6) 1.3652 0.000340 -0.0005 1.3648
9. B(N 8,C 7) 1.3332 -0.000283 0.0002 1.3334
10. B(N 8,C 5) 1.3640 0.000229 -0.0000 1.3640
11. B(C 9,N 2) 1.4568 0.000011 -0.0001 1.4567
12. B(O 10,C 1) 1.2235 0.000256 -0.0002 1.2233
13. B(O 11,C 3) 1.2278 0.000273 -0.0001 1.2276
14. B(H 12,C 9) 1.1098 0.000001 0.0000 1.1099
15. B(H 13,N 0) 1.0241 0.000006 0.0000 1.0241
16. B(H 14,C 7) 1.0975 0.000008 0.0000 1.0975
17. B(H 15,C 9) 1.1053 0.000002 -0.0000 1.1052
18. B(H 16,C 9) 1.1044 0.000019 -0.0000 1.1044
19. B(H 17,N 6) 1.0212 0.000038 -0.0001 1.0211
20. A(C 1,N 0,H 13) 113.75 0.000036 -0.01 113.74
21. A(C 3,N 0,H 13) 115.64 -0.000060 0.03 115.67
22. A(C 1,N 0,C 3) 130.60 0.000023 -0.01 130.59
23. A(N 0,C 1,N 2) 115.06 -0.000030 -0.01 115.05
24. A(N 0,C 1,O 10) 122.30 0.000032 0.01 122.30
25. A(N 2,C 1,O 10) 122.64 -0.000003 -0.00 122.63
26. A(C 1,N 2,C 9) 118.74 -0.000051 -0.04 118.70
27. A(C 5,N 2,C 9) 121.54 -0.000028 -0.02 121.52
28. A(C 1,N 2,C 5) 119.72 0.000080 -0.03 119.70
29. A(C 4,C 3,O 11) 128.28 -0.000165 0.00 128.28
30. A(N 0,C 3,O 11) 122.75 0.000170 0.02 122.76
31. A(N 0,C 3,C 4) 108.98 -0.000005 -0.01 108.97
32. A(C 3,C 4,N 6) 131.64 -0.000032 -0.02 131.62
33. A(C 3,C 4,C 5) 123.70 0.000097 0.00 123.70
34. A(C 5,C 4,N 6) 104.66 -0.000066 0.02 104.68
35. A(N 2,C 5,C 4) 121.94 -0.000166 0.01 121.95
36. A(C 4,C 5,N 8) 111.54 0.000113 -0.02 111.52
37. A(N 2,C 5,N 8) 126.52 0.000053 0.01 126.53
38. A(C 4,N 6,H 17) 124.86 -0.000066 0.09 124.96
39. A(C 7,N 6,H 17) 128.38 0.000128 -0.05 128.33
40. A(C 4,N 6,C 7) 106.76 -0.000062 -0.01 106.75
41. A(N 6,C 7,N 8) 112.82 0.000051 0.02 112.84
42. A(N 8,C 7,H 14) 124.94 -0.000075 -0.08 124.87
43. A(N 6,C 7,H 14) 122.23 0.000024 0.06 122.29
44. A(C 5,N 8,C 7) 104.22 -0.000037 -0.01 104.21
45. A(H 15,C 9,H 16) 111.13 -0.000014 -0.03 111.10
46. A(H 12,C 9,H 16) 109.13 -0.000018 0.01 109.14
47. A(N 2,C 9,H 16) 108.21 -0.000010 -0.01 108.20
48. A(H 12,C 9,H 15) 108.18 -0.000019 0.02 108.19
49. A(N 2,C 9,H 15) 109.13 0.000021 0.02 109.15
50. A(N 2,C 9,H 12) 111.09 0.000039 -0.01 111.08
51. D(N 2,C 1,N 0,C 3) -0.15 -0.000016 0.54 0.39
52. D(N 2,C 1,N 0,H 13) -179.51 0.000090 -0.18 -179.69
53. D(O 10,C 1,N 0,H 13) 0.25 0.000001 -0.23 0.02
54. D(O 10,C 1,N 0,C 3) 179.61 -0.000105 0.49 180.10
55. D(C 9,N 2,C 1,N 0) -179.68 -0.000076 0.44 -179.24
56. D(C 5,N 2,C 1,N 0) -0.09 0.000039 -0.59 -0.68
57. D(C 5,N 2,C 1,O 10) -179.84 0.000128 -0.55 -180.39
58. D(C 9,N 2,C 1,O 10) 0.56 0.000014 0.48 1.05
59. D(O 11,C 3,N 0,H 13) -0.24 -0.000017 0.15 -0.09
60. D(O 11,C 3,N 0,C 1) -179.58 0.000090 -0.58 -180.16
61. D(C 4,C 3,N 0,C 1) 0.30 -0.000007 -0.27 0.03
62. D(C 4,C 3,N 0,H 13) 179.64 -0.000114 0.46 180.10
63. D(N 6,C 4,C 3,N 0) -179.48 0.000026 -0.20 -179.68
64. D(C 5,C 4,C 3,O 11) 179.64 -0.000096 0.42 180.06
65. D(C 5,C 4,C 3,N 0) -0.23 0.000008 0.08 -0.14
66. D(N 6,C 4,C 3,O 11) 0.39 -0.000077 0.13 0.52
67. D(N 8,C 5,C 4,N 6) -0.10 -0.000008 0.06 -0.03
68. D(N 2,C 5,C 4,N 6) 179.46 0.000001 0.01 179.47
69. D(N 2,C 5,C 4,C 3) 0.04 0.000016 -0.22 -0.18
70. D(N 8,C 5,N 2,C 9) -0.80 0.000088 -0.65 -1.44
71. D(N 8,C 5,N 2,C 1) 179.63 -0.000030 0.40 180.03
72. D(N 8,C 5,C 4,C 3) -179.52 0.000006 -0.16 -179.68
73. D(C 4,C 5,N 2,C 9) 179.71 0.000077 -0.58 179.13
74. D(C 4,C 5,N 2,C 1) 0.14 -0.000041 0.47 0.60
75. D(H 17,N 6,C 4,C 5) 179.51 -0.000053 0.24 179.74
76. D(H 17,N 6,C 4,C 3) -1.14 -0.000068 0.49 -0.65
77. D(C 7,N 6,C 4,C 5) 0.05 -0.000028 0.02 0.07
78. D(C 7,N 6,C 4,C 3) 179.40 -0.000043 0.27 179.67
79. D(H 14,C 7,N 6,C 4) 179.96 0.000013 0.00 179.96
80. D(N 8,C 7,N 6,H 17) -179.42 0.000085 -0.33 -179.74
81. D(N 8,C 7,N 6,C 4) 0.02 0.000057 -0.10 -0.08
82. D(H 14,C 7,N 6,H 17) 0.53 0.000040 -0.23 0.30
83. D(C 5,N 8,C 7,H 14) 179.98 -0.000014 0.03 180.01
84. D(C 5,N 8,C 7,N 6) -0.07 -0.000060 0.13 0.06
85. D(C 7,N 8,C 5,C 4) 0.11 0.000041 -0.12 -0.01
86. D(C 7,N 8,C 5,N 2) -179.43 0.000032 -0.06 -179.49
87. D(H 16,C 9,N 2,C 1) -160.57 0.000085 -0.75 -161.32
88. D(H 15,C 9,N 2,C 5) 140.89 -0.000042 0.28 141.17
89. D(H 15,C 9,N 2,C 1) -39.52 0.000075 -0.78 -40.30
90. D(H 12,C 9,N 2,C 5) -99.92 -0.000028 0.31 -99.62
91. D(H 12,C 9,N 2,C 1) 79.66 0.000089 -0.75 78.91
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.082 %)
Internal coordinates : 0.000 s ( 0.126 %)
B/P matrices and projection : 0.001 s ( 2.443 %)
Hessian update/contruction : 0.038 s (93.013 %)
Making the step : 0.001 s ( 2.211 %)
Converting the step to Cartesian: 0.000 s ( 0.281 %)
Storing new data : 0.000 s ( 0.138 %)
Checking convergence : 0.000 s ( 0.145 %)
Final printing : 0.001 s ( 1.562 %)
Total time : 0.041 s
Time for energy+gradient : 24.996 s
Time for complete geometry iter : 25.077 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.497860 0.608025 -0.117119
C 1.705667 -0.778052 -0.226709
N 0.546131 -1.562507 -0.129033
C 0.308824 1.347590 0.083374
C -0.803273 0.432036 0.176167
C -0.675584 -0.954913 0.074690
N -2.154933 0.646602 0.361322
C -2.751193 -0.581051 0.363270
N -1.883139 -1.578384 0.190771
C 0.671752 -3.011198 -0.214913
O 2.816198 -1.260968 -0.399912
O 0.293681 2.572653 0.160958
H 1.021701 -3.439255 0.747416
H 2.356183 1.160980 -0.196190
H -3.833592 -0.706973 0.494206
H 1.412188 -3.265273 -0.995131
H -0.321020 -3.429745 -0.457604
H -2.591264 1.562538 0.476887
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.830546 1.149001 -0.221323
1 C 6.0000 0 12.011 3.223243 -1.470305 -0.428419
2 N 7.0000 0 14.007 1.032037 -2.952711 -0.243837
3 C 6.0000 0 12.011 0.583594 2.546576 0.157555
4 C 6.0000 0 12.011 -1.517967 0.816430 0.332907
5 C 6.0000 0 12.011 -1.276669 -1.804524 0.141143
6 N 7.0000 0 14.007 -4.072234 1.221901 0.682800
7 C 6.0000 0 12.011 -5.199001 -1.098028 0.686481
8 N 7.0000 0 14.007 -3.558617 -2.982714 0.360504
9 C 6.0000 0 12.011 1.269428 -5.690340 -0.406126
10 O 8.0000 0 15.999 5.321844 -2.382885 -0.755725
11 O 8.0000 0 15.999 0.554976 4.861610 0.304167
12 H 1.0000 0 1.008 1.930734 -6.499250 1.412412
13 H 1.0000 0 1.008 4.452541 2.193935 -0.370745
14 H 1.0000 0 1.008 -7.244439 -1.335985 0.933914
15 H 1.0000 0 1.008 2.668648 -6.170472 -1.880525
16 H 1.0000 0 1.008 -0.606639 -6.481279 -0.864746
17 H 1.0000 0 1.008 -4.896780 2.952769 0.901185
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405845824096 0.00000000 0.00000000
N 2 1 0 1.403365703663 115.05966426 0.00000000
C 1 2 3 1.414552921248 130.59989859 0.38057628
C 4 1 2 1.443471608332 108.97181673 0.02531301
C 3 2 1 1.379586899485 119.72216461 359.32235288
N 5 4 1 1.381052662051 131.61416768 180.32160918
C 7 5 4 1.364793897428 106.73985512 179.66870254
N 8 7 5 1.333396759153 112.84279507 359.91856019
C 3 2 1 1.456661462013 118.72223986 180.76462634
O 2 1 3 1.223310261018 122.30571276 179.71409211
O 4 1 2 1.227611276454 122.75634519 179.83947514
H 10 3 2 1.109852952952 111.07868620 78.90840451
H 1 2 3 1.024075109525 113.73159619 180.30847104
H 8 7 5 1.097537450913 122.29187558 179.96224407
H 10 3 2 1.105232676980 109.14863729 319.69804411
H 10 3 2 1.104389505007 108.20050507 198.68079926
H 7 5 4 1.021115850817 124.94204075 359.34720729
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656663594058 0.00000000 0.00000000
N 2 1 0 2.651976845661 115.05966426 0.00000000
C 1 2 3 2.673117623096 130.59989859 0.38057628
C 4 1 2 2.727766021838 108.97181673 0.02531301
C 3 2 1 2.607041417971 119.72216461 359.32235288
N 5 4 1 2.609811307800 131.61416768 180.32160918
C 7 5 4 2.579086695387 106.73985512 179.66870254
N 8 7 5 2.519754702658 112.84279507 359.91856019
C 3 2 1 2.752691233041 118.72223986 180.76462634
O 2 1 3 2.311721370140 122.30571276 179.71409211
O 4 1 2 2.319849111411 122.75634519 179.83947514
H 10 3 2 2.097318130003 111.07868620 78.90840451
H 1 2 3 1.935221497568 113.73159619 180.30847104
H 8 7 5 2.074045203947 122.29187558 179.96224407
H 10 3 2 2.088587073754 109.14863729 319.69804411
H 10 3 2 2.086993709640 108.20050507 198.68079926
H 7 5 4 1.929629309051 124.94204075 359.34720729
------------------------------------------------------------------------------
___
/ \ - 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 ... 3673
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9626
la=0 lb=0: 1042 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.121139509613 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.248e-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 ... 91523
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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: 14.1 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6641044684624831 0.00e+00 3.97e-05 1.08e-03 4.01e-03 0.700 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -600.6641397397618221 -3.53e-05 1.21e-04 3.47e-03 3.11e-03 1.2
*** Restarting incremental Fock matrix formation ***
3 -600.6642293029137818 -8.96e-05 2.06e-05 3.97e-04 1.11e-04 1.6
4 -600.6642301758281519 -8.73e-07 1.45e-05 3.53e-04 6.87e-05 1.3
5 -600.6642297034641160 4.72e-07 1.16e-05 2.82e-04 1.33e-04 1.3
6 -600.6642302931873019 -5.90e-07 5.04e-06 1.39e-04 2.23e-05 1.2
7 -600.6642302295374520 6.36e-08 3.46e-06 9.47e-05 4.39e-05 1.2
8 -600.6642303097694366 -8.02e-08 1.14e-06 2.91e-05 5.65e-06 2.0
9 -600.6642303077383076 2.03e-09 7.41e-07 2.01e-05 1.09e-05 3.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66423031401450 Eh -16344.90467 eV
Components:
Nuclear Repulsion : 699.12113950961316 Eh 19024.05337 eV
Electronic Energy : -1299.78536982362766 Eh -35368.95804 eV
One Electron Energy: -2204.52825056455868 Eh -59988.26344 eV
Two Electron Energy: 904.74288074093113 Eh 24619.30541 eV
Virial components:
Potential Energy : -1195.81709282087013 Eh -32539.83739 eV
Kinetic Energy : 595.15286250685551 Eh 16194.93272 eV
Virial Ratio : 2.00926042392528
DFT components:
N(Alpha) : 43.000004458917 electrons
N(Beta) : 43.000004458917 electrons
N(Total) : 86.000008917835 electrons
E(X) : -75.950962632535 Eh
E(C) : -2.946801242331 Eh
E(XC) : -78.897763874866 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.0311e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0067e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.4097e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1074e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0857e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8314e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 19.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021724713
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685955027280
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297081 0.000235874 -0.000025043
2 C : 0.000398291 -0.000067355 -0.000057217
3 N : 0.000207645 -0.000314457 -0.000048508
4 C : 0.000119277 0.000449569 0.000011754
5 C : -0.000287355 0.000145579 0.000046361
6 C : -0.000518463 0.000022764 0.000067317
7 N : -0.000350768 -0.000001056 0.000045666
8 C : -0.000127337 -0.000011925 0.000017129
9 N : -0.000429816 -0.000183334 0.000040561
10 C : 0.000118516 -0.000515231 -0.000044145
11 O : 0.000425778 -0.000080930 -0.000065177
12 O : 0.000109963 0.000451259 0.000013191
13 H : 0.000034066 -0.000122483 0.000027434
14 H : 0.000161711 0.000106420 -0.000014675
15 H : -0.000085790 -0.000013808 0.000010343
16 H : 0.000035317 -0.000095004 -0.000027219
17 H : 0.000010896 -0.000126137 -0.000020936
18 H : -0.000119011 0.000120257 0.000023164
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 ... 0.0014905333
RMS gradient ... 0.0002028359
MAX gradient ... 0.0005184629
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000145146 -0.000082493 0.000226387
2 C : 0.000070207 0.000028401 0.000202134
3 N : -0.000048590 0.000132549 -0.000039552
4 C : 0.000221407 -0.000059783 -0.000553190
5 C : 0.000131168 -0.000339378 0.000137033
6 C : 0.000074353 0.000061841 0.000079151
7 N : -0.000161357 0.000295119 -0.000135549
8 C : 0.000316192 0.000134228 0.000189773
9 N : -0.000336194 -0.000054626 -0.000127468
10 C : 0.000066791 0.000064443 0.000024229
11 O : 0.000007945 -0.000030878 -0.000149107
12 O : -0.000136261 0.000079035 0.000189828
13 H : -0.000052701 -0.000014310 0.000008377
14 H : -0.000002627 0.000023787 -0.000033154
15 H : 0.000006963 -0.000156893 -0.000025185
16 H : -0.000016111 -0.000007029 0.000009628
17 H : 0.000004851 -0.000022885 -0.000033615
18 H : -0.000000892 -0.000051130 0.000030281
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000257847 0.0000424145 -0.0000873497
Norm of the Cartesian gradient ... 0.0011042224
RMS gradient ... 0.0001502656
MAX gradient ... 0.0005531899
-------
TIMINGS
-------
Total SCF gradient time .... 9.537 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.331 sec ( 3.5%)
RI-J Coulomb gradient .... 1.890 sec ( 19.8%)
XC gradient .... 7.281 sec ( 76.3%)
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 .... -600.685955027 Eh
Current gradient norm .... 0.001104222 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 .... 0.999771667
Lowest eigenvalues of augmented Hessian:
-0.000005474 0.004654968 0.006909390 0.014766744 0.016229687
Length of the computed step .... 0.021373387
The final length of the internal step .... 0.021373387
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0022405397
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0026874464 RMS(Int)= 0.6584572480
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002738
Previously predicted energy change .... -0.000007669
Actually observed energy change .... -0.000007385
Ratio of predicted to observed change .... 0.963051226
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000073852 0.0000050000 NO
RMS gradient 0.0000701989 0.0001000000 YES
MAX gradient 0.0002373682 0.0003000000 YES
RMS step 0.0022405397 0.0020000000 NO
MAX step 0.0071039341 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.02
Max(Dihed) 0.41 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) 1.4058 -0.000040 0.0001 1.4060
2. B(N 2,C 1) 1.4034 0.000013 -0.0000 1.4033
3. B(C 3,N 0) 1.4146 -0.000123 0.0001 1.4147
4. B(C 4,C 3) 1.4435 -0.000014 0.0001 1.4436
5. B(C 5,C 4) 1.3965 -0.000142 0.0001 1.3966
6. B(C 5,N 2) 1.3796 -0.000043 0.0001 1.3797
7. B(N 6,C 4) 1.3811 0.000092 -0.0002 1.3809
8. B(C 7,N 6) 1.3648 -0.000001 -0.0002 1.3646
9. B(N 8,C 7) 1.3334 -0.000120 0.0002 1.3336
10. B(N 8,C 5) 1.3640 0.000110 -0.0002 1.3638
11. B(C 9,N 2) 1.4567 -0.000021 -0.0000 1.4566
12. B(O 10,C 1) 1.2233 0.000040 -0.0001 1.2232
13. B(O 11,C 3) 1.2276 0.000093 -0.0001 1.2275
14. B(H 12,C 9) 1.1099 -0.000004 0.0000 1.1099
15. B(H 13,N 0) 1.0241 0.000013 -0.0000 1.0240
16. B(H 14,C 7) 1.0975 0.000008 -0.0000 1.0975
17. B(H 15,C 9) 1.1052 -0.000015 0.0000 1.1053
18. B(H 16,C 9) 1.1044 0.000011 -0.0000 1.1044
19. B(H 17,N 6) 1.0211 -0.000043 0.0000 1.0211
20. A(C 1,N 0,H 13) 113.73 0.000016 -0.00 113.73
21. A(C 3,N 0,H 13) 115.67 -0.000020 0.02 115.69
22. A(C 1,N 0,C 3) 130.60 0.000004 -0.02 130.58
23. A(N 0,C 1,N 2) 115.06 -0.000050 0.00 115.06
24. A(N 0,C 1,O 10) 122.31 0.000053 -0.00 122.30
25. A(N 2,C 1,O 10) 122.63 -0.000003 0.00 122.64
26. A(C 1,N 2,C 9) 118.72 -0.000040 0.00 118.72
27. A(C 5,N 2,C 9) 121.54 -0.000027 0.00 121.54
28. A(C 1,N 2,C 5) 119.72 0.000067 -0.01 119.71
29. A(C 4,C 3,O 11) 128.27 -0.000185 0.02 128.29
30. A(N 0,C 3,O 11) 122.76 0.000185 -0.02 122.74
31. A(N 0,C 3,C 4) 108.97 -0.000000 -0.01 108.96
32. A(C 3,C 4,N 6) 131.61 -0.000144 0.01 131.63
33. A(C 3,C 4,C 5) 123.70 0.000062 -0.01 123.69
34. A(C 5,C 4,N 6) 104.69 0.000082 -0.00 104.68
35. A(N 2,C 5,C 4) 121.95 -0.000082 0.02 121.96
36. A(C 4,C 5,N 8) 111.52 -0.000010 -0.00 111.52
37. A(N 2,C 5,N 8) 126.53 0.000092 -0.01 126.52
38. A(C 4,N 6,H 17) 124.94 0.000100 0.02 124.96
39. A(C 7,N 6,H 17) 128.32 0.000048 -0.01 128.31
40. A(C 4,N 6,C 7) 106.74 -0.000149 0.02 106.76
41. A(N 6,C 7,N 8) 112.84 0.000143 -0.01 112.83
42. A(N 8,C 7,H 14) 124.87 -0.000237 0.01 124.88
43. A(N 6,C 7,H 14) 122.29 0.000094 0.00 122.30
44. A(C 5,N 8,C 7) 104.21 -0.000066 0.01 104.22
45. A(H 15,C 9,H 16) 111.10 -0.000041 0.00 111.10
46. A(H 12,C 9,H 16) 109.14 -0.000014 0.01 109.14
47. A(N 2,C 9,H 16) 108.20 0.000020 -0.00 108.20
48. A(H 12,C 9,H 15) 108.19 0.000009 -0.00 108.19
49. A(N 2,C 9,H 15) 109.15 0.000005 0.01 109.15
50. A(N 2,C 9,H 12) 111.08 0.000021 -0.01 111.07
51. D(N 2,C 1,N 0,C 3) 0.38 -0.000022 0.27 0.65
52. D(N 2,C 1,N 0,H 13) -179.69 0.000031 -0.11 -179.80
53. D(O 10,C 1,N 0,H 13) 0.02 -0.000058 0.02 0.05
54. D(O 10,C 1,N 0,C 3) -179.91 -0.000112 0.41 -179.50
55. D(C 9,N 2,C 1,N 0) -179.24 -0.000025 0.15 -179.08
56. D(C 5,N 2,C 1,N 0) -0.68 -0.000044 -0.09 -0.77
57. D(C 5,N 2,C 1,O 10) 179.61 0.000046 -0.23 179.38
58. D(C 9,N 2,C 1,O 10) 1.05 0.000064 0.02 1.07
59. D(O 11,C 3,N 0,H 13) -0.09 -0.000110 0.39 0.31
60. D(O 11,C 3,N 0,C 1) 179.84 -0.000055 0.01 179.85
61. D(C 4,C 3,N 0,C 1) 0.03 0.000080 -0.34 -0.32
62. D(C 4,C 3,N 0,H 13) -179.90 0.000025 0.04 -179.86
63. D(N 6,C 4,C 3,N 0) -179.68 -0.000060 0.15 -179.53
64. D(C 5,C 4,C 3,O 11) -179.94 0.000064 -0.10 -180.05
65. D(C 5,C 4,C 3,N 0) -0.14 -0.000079 0.27 0.13
66. D(N 6,C 4,C 3,O 11) 0.52 0.000083 -0.23 0.29
67. D(N 8,C 5,C 4,N 6) -0.03 0.000023 -0.05 -0.08
68. D(N 2,C 5,C 4,N 6) 179.47 0.000013 -0.03 179.44
69. D(N 2,C 5,C 4,C 3) -0.17 0.000028 -0.13 -0.30
70. D(N 8,C 5,N 2,C 9) -1.44 0.000009 -0.20 -1.64
71. D(N 8,C 5,N 2,C 1) -179.96 0.000028 0.05 -179.91
72. D(N 8,C 5,C 4,C 3) -179.68 0.000039 -0.15 -179.82
73. D(C 4,C 5,N 2,C 9) 179.13 0.000022 -0.22 178.91
74. D(C 4,C 5,N 2,C 1) 0.61 0.000041 0.03 0.65
75. D(H 17,N 6,C 4,C 5) 179.74 -0.000013 0.19 179.93
76. D(H 17,N 6,C 4,C 3) -0.65 -0.000029 0.30 -0.36
77. D(C 7,N 6,C 4,C 5) 0.07 0.000028 -0.01 0.06
78. D(C 7,N 6,C 4,C 3) 179.67 0.000012 0.10 179.77
79. D(H 14,C 7,N 6,C 4) 179.96 -0.000001 -0.03 179.94
80. D(N 8,C 7,N 6,H 17) -179.75 -0.000031 -0.13 -179.88
81. D(N 8,C 7,N 6,C 4) -0.08 -0.000073 0.07 -0.01
82. D(H 14,C 7,N 6,H 17) 0.30 0.000041 -0.23 0.07
83. D(C 5,N 8,C 7,H 14) -179.99 0.000011 -0.01 -179.99
84. D(C 5,N 8,C 7,N 6) 0.06 0.000085 -0.10 -0.04
85. D(C 7,N 8,C 5,C 4) -0.01 -0.000065 0.09 0.08
86. D(C 7,N 8,C 5,N 2) -179.49 -0.000053 0.07 -179.41
87. D(H 16,C 9,N 2,C 1) -161.32 0.000043 -0.34 -161.66
88. D(H 15,C 9,N 2,C 5) 141.17 0.000025 -0.08 141.08
89. D(H 15,C 9,N 2,C 1) -40.30 0.000008 -0.34 -40.64
90. D(H 12,C 9,N 2,C 5) -99.62 0.000052 -0.09 -99.71
91. D(H 12,C 9,N 2,C 1) 78.91 0.000034 -0.34 78.57
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.049 %)
Internal coordinates : 0.000 s ( 0.056 %)
B/P matrices and projection : 0.002 s ( 3.650 %)
Hessian update/contruction : 0.063 s (93.578 %)
Making the step : 0.001 s ( 1.373 %)
Converting the step to Cartesian: 0.000 s ( 0.165 %)
Storing new data : 0.000 s ( 0.083 %)
Checking convergence : 0.000 s ( 0.108 %)
Final printing : 0.001 s ( 0.936 %)
Total time : 0.067 s
Time for energy+gradient : 31.630 s
Time for complete geometry iter : 31.795 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.497677 0.608244 -0.118779
C 1.705339 -0.777987 -0.228717
N 0.545776 -1.562450 -0.131753
C 0.309159 1.347571 0.086594
C -0.803400 0.432135 0.176389
C -0.675720 -0.954813 0.073410
N -2.154911 0.646431 0.361662
C -2.751363 -0.580948 0.362156
N -1.882989 -1.578303 0.189944
C 0.671794 -3.011266 -0.214537
O 2.816164 -1.261013 -0.399149
O 0.294379 2.572581 0.163734
H 1.025734 -3.436624 0.747548
H 2.356396 1.160856 -0.195538
H -3.833729 -0.706843 0.493248
H 1.409341 -3.267014 -0.996967
H -0.321728 -3.430824 -0.452276
H -2.591733 1.562371 0.475482
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.830199 1.149414 -0.224460
1 C 6.0000 0 12.011 3.222623 -1.470182 -0.432213
2 N 7.0000 0 14.007 1.031366 -2.952602 -0.248977
3 C 6.0000 0 12.011 0.584225 2.546540 0.163638
4 C 6.0000 0 12.011 -1.518205 0.816617 0.333326
5 C 6.0000 0 12.011 -1.276925 -1.804335 0.138724
6 N 7.0000 0 14.007 -4.072192 1.221577 0.683443
7 C 6.0000 0 12.011 -5.199323 -1.097832 0.684375
8 N 7.0000 0 14.007 -3.558333 -2.982561 0.358943
9 C 6.0000 0 12.011 1.269507 -5.690469 -0.405415
10 O 8.0000 0 15.999 5.321779 -2.382969 -0.754283
11 O 8.0000 0 15.999 0.556295 4.861473 0.309413
12 H 1.0000 0 1.008 1.938357 -6.494277 1.412660
13 H 1.0000 0 1.008 4.452943 2.193700 -0.369513
14 H 1.0000 0 1.008 -7.244697 -1.335740 0.932104
15 H 1.0000 0 1.008 2.663269 -6.173761 -1.883995
16 H 1.0000 0 1.008 -0.607978 -6.483318 -0.854679
17 H 1.0000 0 1.008 -4.897665 2.952454 0.898531
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406002857583 0.00000000 0.00000000
N 2 1 0 1.403343032167 115.06793018 0.00000000
C 1 2 3 1.414693918930 130.59374403 0.65529503
C 4 1 2 1.443562417393 108.97196220 359.67821580
C 3 2 1 1.379624956178 119.71275120 359.23892485
N 5 4 1 1.380881270126 131.62441180 180.45795261
C 7 5 4 1.364629735261 106.75337710 179.76847186
N 8 7 5 1.333584742822 112.83019016 0.00000000
C 3 2 1 1.456641004897 118.72342654 180.92298222
O 2 1 3 1.223231043722 122.29937737 179.85248643
O 4 1 2 1.227524802142 122.73630457 179.83746263
H 10 3 2 1.109868682028 111.07049213 78.57101372
H 1 2 3 1.024046265857 113.72419965 180.19576372
H 8 7 5 1.097519845499 122.29371779 179.93848083
H 10 3 2 1.105251281117 109.15430470 319.36406834
H 10 3 2 1.104370701018 108.19613578 198.34217898
H 7 5 4 1.021134172116 124.94841101 359.64073210
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656960344342 0.00000000 0.00000000
N 2 1 0 2.651934002742 115.06793018 0.00000000
C 1 2 3 2.673384070101 130.59374403 0.65529503
C 4 1 2 2.727937626095 108.97196220 359.67821580
C 3 2 1 2.607113334700 119.71275120 359.23892485
N 5 4 1 2.609487424000 131.62441180 180.45795261
C 7 5 4 2.578776473848 106.75337710 179.76847186
N 8 7 5 2.520109940310 112.83019016 0.00000000
C 3 2 1 2.752652574695 118.72342654 180.92298222
O 2 1 3 2.311571671146 122.29937737 179.85248643
O 4 1 2 2.319685698644 122.73630457 179.83746263
H 10 3 2 2.097347853648 111.07049213 78.57101372
H 1 2 3 1.935166990934 113.72419965 180.19576372
H 8 7 5 2.074011934536 122.29371779 179.93848083
H 10 3 2 2.088622230477 109.15430470 319.36406834
H 10 3 2 2.086958175250 108.19613578 198.34217898
H 7 5 4 1.929663931288 124.94841101 359.64073210
------------------------------------------------------------------------------
___
/ \ - 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 ... 3673
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9626
la=0 lb=0: 1042 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.119864454905 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.247e-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 ... 91521
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5084
Grids setup in 1.1 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: 38.6 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.3 sec
Maximum memory used throughout the entire GUESS-calculation: 14.1 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 -600.6642145166365481 0.00e+00 1.02e-04 2.62e-03 1.13e-04 1.4
*** Restarting incremental Fock matrix formation ***
2 -600.6642311265682110 -1.66e-05 3.56e-05 8.79e-04 1.02e-04 1.4
3 -600.6642322680859252 -1.14e-06 1.44e-05 4.18e-04 6.28e-05 1.2
4 -600.6642318428459930 4.25e-07 1.19e-05 3.35e-04 1.63e-04 1.2
5 -600.6642323432729427 -5.00e-07 3.88e-06 8.76e-05 1.59e-05 1.2
6 -600.6642323056216810 3.77e-08 2.63e-06 7.32e-05 3.49e-05 1.2
7 -600.6642323534344996 -4.78e-08 1.05e-06 2.93e-05 3.49e-06 1.1
8 -600.6642323555061012 -2.07e-09 7.18e-07 2.30e-05 8.42e-06 1.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66423235519437 Eh -16344.90472 eV
Components:
Nuclear Repulsion : 699.11986445490470 Eh 19024.01867 eV
Electronic Energy : -1299.78409681009907 Eh -35368.92340 eV
One Electron Energy: -2204.52598738038751 Eh -59988.20186 eV
Two Electron Energy: 904.74189057028843 Eh 24619.27846 eV
Virial components:
Potential Energy : -1195.81732392918002 Eh -32539.84368 eV
Kinetic Energy : 595.15309157398576 Eh 16194.93896 eV
Virial Ratio : 2.00926003890299
DFT components:
N(Alpha) : 43.000003723674 electrons
N(Beta) : 43.000003723674 electrons
N(Total) : 86.000007447348 electrons
E(X) : -75.951018306039 Eh
E(C) : -2.946800941396 Eh
E(XC) : -78.897819247435 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0716e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3021e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.1816e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1170e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.4197e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.6923e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 10 sec
Finished LeanSCF after 10.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021724550
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685956905007
------------------------- --------------------
------------------------------------------------------------------------------
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 ( 7.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000297022 0.000235986 -0.000025791
2 C : 0.000398215 -0.000067356 -0.000057571
3 N : 0.000207522 -0.000314498 -0.000049309
4 C : 0.000119386 0.000449575 0.000012625
5 C : -0.000287544 0.000145475 0.000046371
6 C : -0.000518422 0.000022811 0.000067148
7 N : -0.000350707 -0.000001164 0.000045854
8 C : -0.000127357 -0.000011831 0.000016951
9 N : -0.000429762 -0.000183262 0.000040437
10 C : 0.000118547 -0.000515229 -0.000043823
11 O : 0.000425789 -0.000080900 -0.000065037
12 O : 0.000110093 0.000451204 0.000013785
13 H : 0.000034172 -0.000122378 0.000027449
14 H : 0.000161772 0.000106383 -0.000014383
15 H : -0.000085798 -0.000013798 0.000010320
16 H : 0.000035220 -0.000095128 -0.000027277
17 H : 0.000010914 -0.000126111 -0.000020710
18 H : -0.000119062 0.000120223 0.000022962
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 ... 0.0014905301
RMS gradient ... 0.0002028355
MAX gradient ... 0.0005184218
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000049745 0.000074171 0.000003434
2 C : 0.000083644 -0.000066776 -0.000192483
3 N : -0.000019058 0.000033128 -0.000088750
4 C : 0.000222998 0.000013573 0.000347582
5 C : -0.000103829 -0.000284635 -0.000007697
6 C : -0.000000187 0.000003535 -0.000008353
7 N : -0.000040483 0.000124349 -0.000094345
8 C : 0.000193903 0.000347276 0.000042845
9 N : -0.000068417 -0.000087658 0.000051394
10 C : 0.000030253 0.000053631 0.000041834
11 O : -0.000061223 0.000021878 0.000051112
12 O : -0.000111704 -0.000005741 -0.000148510
13 H : -0.000060510 -0.000016605 0.000020852
14 H : -0.000002121 -0.000005113 0.000006657
15 H : 0.000013205 -0.000142471 -0.000002519
16 H : -0.000005318 0.000016533 0.000004435
17 H : 0.000007770 -0.000032781 -0.000012983
18 H : -0.000029178 -0.000046293 -0.000014507
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000218638 0.0000428023 -0.0000853548
Norm of the Cartesian gradient ... 0.0007786141
RMS gradient ... 0.0001059560
MAX gradient ... 0.0003475825
-------
TIMINGS
-------
Total SCF gradient time .... 9.042 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.266 sec ( 2.9%)
RI-J Coulomb gradient .... 1.667 sec ( 18.4%)
XC gradient .... 7.077 sec ( 78.3%)
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 .... -600.685956905 Eh
Current gradient norm .... 0.000778614 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 .... 0.999968535
Lowest eigenvalues of augmented Hessian:
-0.000002125 0.004810444 0.006893326 0.013614643 0.016106634
Length of the computed step .... 0.007933011
The final length of the internal step .... 0.007933011
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0008316056
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0011761069 RMS(Int)= 0.6585012946
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001063
Previously predicted energy change .... -0.000002738
Actually observed energy change .... -0.000001878
Ratio of predicted to observed change .... 0.685801472
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000018777 0.0000050000 YES
RMS gradient 0.0000532842 0.0001000000 YES
MAX gradient 0.0002036066 0.0003000000 YES
RMS step 0.0008316056 0.0020000000 YES
MAX step 0.0034216578 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.04
Max(Dihed) 0.20 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) 1.4060 0.000056 -0.0001 1.4059
2. B(N 2,C 1) 1.4033 0.000035 -0.0001 1.4033
3. B(C 3,N 0) 1.4147 -0.000052 0.0001 1.4148
4. B(C 4,C 3) 1.4436 0.000046 -0.0000 1.4435
5. B(C 5,C 4) 1.3966 -0.000085 0.0001 1.3967
6. B(C 5,N 2) 1.3796 -0.000024 0.0000 1.3796
7. B(N 6,C 4) 1.3809 -0.000021 -0.0000 1.3808
8. B(C 7,N 6) 1.3646 -0.000129 0.0001 1.3647
9. B(N 8,C 7) 1.3336 0.000020 0.0000 1.3336
10. B(N 8,C 5) 1.3638 -0.000033 -0.0001 1.3637
11. B(C 9,N 2) 1.4566 -0.000027 0.0000 1.4567
12. B(O 10,C 1) 1.2232 -0.000072 0.0000 1.2233
13. B(O 11,C 3) 1.2275 -0.000014 -0.0000 1.2275
14. B(H 12,C 9) 1.1099 0.000005 -0.0000 1.1099
15. B(H 13,N 0) 1.0240 -0.000005 -0.0000 1.0240
16. B(H 14,C 7) 1.0975 0.000003 -0.0000 1.0975
17. B(H 15,C 9) 1.1053 -0.000010 0.0000 1.1053
18. B(H 16,C 9) 1.1044 0.000007 -0.0000 1.1044
19. B(H 17,N 6) 1.0211 -0.000031 0.0000 1.0212
20. A(C 1,N 0,H 13) 113.72 0.000014 -0.00 113.72
21. A(C 3,N 0,H 13) 115.68 0.000016 -0.00 115.68
22. A(C 1,N 0,C 3) 130.59 -0.000031 0.00 130.60
23. A(N 0,C 1,N 2) 115.07 -0.000016 -0.00 115.06
24. A(N 0,C 1,O 10) 122.30 0.000011 -0.00 122.30
25. A(N 2,C 1,O 10) 122.63 0.000004 0.00 122.64
26. A(C 1,N 2,C 9) 118.72 0.000003 0.00 118.73
27. A(C 5,N 2,C 9) 121.54 -0.000032 0.01 121.55
28. A(C 1,N 2,C 5) 119.71 0.000029 -0.01 119.70
29. A(C 4,C 3,O 11) 128.29 -0.000115 0.02 128.31
30. A(N 0,C 3,O 11) 122.74 0.000100 -0.02 122.72
31. A(N 0,C 3,C 4) 108.97 0.000014 -0.00 108.97
32. A(C 3,C 4,N 6) 131.62 -0.000125 0.02 131.65
33. A(C 3,C 4,C 5) 123.69 0.000026 -0.01 123.68
34. A(C 5,C 4,N 6) 104.68 0.000100 -0.02 104.67
35. A(N 2,C 5,C 4) 121.96 -0.000021 0.01 121.96
36. A(C 4,C 5,N 8) 111.52 -0.000036 0.00 111.52
37. A(N 2,C 5,N 8) 126.52 0.000057 -0.01 126.51
38. A(C 4,N 6,H 17) 124.95 0.000101 -0.01 124.94
39. A(C 7,N 6,H 17) 128.30 0.000011 0.02 128.31
40. A(C 4,N 6,C 7) 106.75 -0.000112 0.02 106.77
41. A(N 6,C 7,N 8) 112.83 0.000108 -0.02 112.81
42. A(N 8,C 7,H 14) 124.88 -0.000204 0.04 124.92
43. A(N 6,C 7,H 14) 122.29 0.000096 -0.03 122.27
44. A(C 5,N 8,C 7) 104.21 -0.000060 0.01 104.22
45. A(H 15,C 9,H 16) 111.10 -0.000023 0.01 111.12
46. A(H 12,C 9,H 16) 109.14 -0.000030 0.01 109.15
47. A(N 2,C 9,H 16) 108.20 0.000043 -0.01 108.19
48. A(H 12,C 9,H 15) 108.19 0.000025 -0.01 108.18
49. A(N 2,C 9,H 15) 109.15 -0.000031 0.00 109.16
50. A(N 2,C 9,H 12) 111.07 0.000016 -0.01 111.06
51. D(N 2,C 1,N 0,C 3) 0.66 -0.000014 0.02 0.67
52. D(N 2,C 1,N 0,H 13) -179.80 -0.000004 -0.04 -179.84
53. D(O 10,C 1,N 0,H 13) 0.05 0.000040 -0.06 -0.01
54. D(O 10,C 1,N 0,C 3) -179.49 0.000030 -0.01 -179.50
55. D(C 9,N 2,C 1,N 0) -179.08 0.000049 -0.11 -179.19
56. D(C 5,N 2,C 1,N 0) -0.76 0.000028 0.01 -0.75
57. D(C 5,N 2,C 1,O 10) 179.39 -0.000017 0.03 179.42
58. D(C 9,N 2,C 1,O 10) 1.07 0.000004 -0.09 0.98
59. D(O 11,C 3,N 0,H 13) 0.30 0.000081 -0.06 0.24
60. D(O 11,C 3,N 0,C 1) 179.84 0.000091 -0.11 179.73
61. D(C 4,C 3,N 0,C 1) -0.32 -0.000022 -0.01 -0.33
62. D(C 4,C 3,N 0,H 13) -179.85 -0.000032 0.04 -179.81
63. D(N 6,C 4,C 3,N 0) -179.54 0.000063 -0.05 -179.59
64. D(C 5,C 4,C 3,O 11) 179.95 -0.000074 0.09 180.03
65. D(C 5,C 4,C 3,N 0) 0.12 0.000047 -0.03 0.09
66. D(N 6,C 4,C 3,O 11) 0.29 -0.000058 0.07 0.35
67. D(N 8,C 5,C 4,N 6) -0.09 -0.000059 0.08 -0.01
68. D(N 2,C 5,C 4,N 6) 179.43 -0.000050 0.07 179.50
69. D(N 2,C 5,C 4,C 3) -0.31 -0.000037 0.06 -0.26
70. D(N 8,C 5,N 2,C 9) -1.65 -0.000016 0.06 -1.58
71. D(N 8,C 5,N 2,C 1) -179.91 0.000005 -0.06 -179.97
72. D(N 8,C 5,C 4,C 3) -179.83 -0.000046 0.06 -179.76
73. D(C 4,C 5,N 2,C 9) 178.91 -0.000025 0.07 178.99
74. D(C 4,C 5,N 2,C 1) 0.65 -0.000004 -0.05 0.60
75. D(H 17,N 6,C 4,C 5) 179.93 0.000022 -0.04 179.90
76. D(H 17,N 6,C 4,C 3) -0.36 0.000008 -0.02 -0.38
77. D(C 7,N 6,C 4,C 5) 0.06 0.000058 -0.08 -0.02
78. D(C 7,N 6,C 4,C 3) 179.77 0.000044 -0.06 179.71
79. D(H 14,C 7,N 6,C 4) 179.94 -0.000029 0.02 179.96
80. D(N 8,C 7,N 6,H 17) -179.88 -0.000003 0.01 -179.87
81. D(N 8,C 7,N 6,C 4) -0.01 -0.000041 0.05 0.03
82. D(H 14,C 7,N 6,H 17) 0.07 0.000009 -0.02 0.05
83. D(C 5,N 8,C 7,H 14) -179.99 -0.000008 0.03 -179.96
84. D(C 5,N 8,C 7,N 6) -0.04 0.000004 0.00 -0.04
85. D(C 7,N 8,C 5,C 4) 0.08 0.000034 -0.05 0.03
86. D(C 7,N 8,C 5,N 2) -179.41 0.000026 -0.05 -179.45
87. D(H 16,C 9,N 2,C 1) -161.66 0.000030 -0.08 -161.73
88. D(H 15,C 9,N 2,C 5) 141.08 0.000030 -0.18 140.90
89. D(H 15,C 9,N 2,C 1) -40.64 0.000010 -0.06 -40.70
90. D(H 12,C 9,N 2,C 5) -99.71 0.000051 -0.20 -99.91
91. D(H 12,C 9,N 2,C 1) 78.57 0.000031 -0.08 78.50
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.075 %)
Internal coordinates : 0.000 s ( 0.082 %)
B/P matrices and projection : 0.001 s ( 2.212 %)
Hessian update/contruction : 0.041 s (93.216 %)
Making the step : 0.001 s ( 2.019 %)
Converting the step to Cartesian: 0.000 s ( 0.241 %)
Storing new data : 0.000 s ( 0.116 %)
Checking convergence : 0.000 s ( 0.531 %)
Final printing : 0.001 s ( 1.509 %)
Total time : 0.044 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 13 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.497562 0.608209 -0.119171
C 1.705370 -0.778038 -0.227915
N 0.545925 -1.562522 -0.130569
C 0.308976 1.347750 0.085644
C -0.803521 0.432361 0.176084
C -0.675675 -0.954712 0.073567
N -2.154986 0.646215 0.361987
C -2.751558 -0.581191 0.361583
N -1.882911 -1.578290 0.189173
C 0.671798 -3.011309 -0.214505
O 2.816270 -1.261036 -0.398091
O 0.294848 2.572700 0.163682
H 1.027793 -3.437141 0.746610
H 2.356349 1.160745 -0.195621
H -3.833974 -0.706592 0.492659
H 1.407886 -3.266588 -0.998496
H -0.322247 -3.430646 -0.450390
H -2.591718 1.562190 0.476217
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201
1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697
2 N 7.0000 0 14.007 1.031649 -2.952738 -0.246739
3 C 6.0000 0 12.011 0.583880 2.546878 0.161843
4 C 6.0000 0 12.011 -1.518435 0.817044 0.332750
5 C 6.0000 0 12.011 -1.276841 -1.804145 0.139021
6 N 7.0000 0 14.007 -4.072332 1.221168 0.684056
7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683292
8 N 7.0000 0 14.007 -3.558187 -2.982536 0.357485
9 C 6.0000 0 12.011 1.269515 -5.690549 -0.405355
10 O 8.0000 0 15.999 5.321978 -2.383013 -0.752282
11 O 8.0000 0 15.999 0.557182 4.861698 0.309315
12 H 1.0000 0 1.008 1.942247 -6.495256 1.410888
13 H 1.0000 0 1.008 4.452854 2.193491 -0.369671
14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930990
15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886883
16 H 1.0000 0 1.008 -0.608958 -6.482982 -0.851113
17 H 1.0000 0 1.008 -4.897636 2.952112 0.899921
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405947604681 0.00000000 0.00000000
N 2 1 0 1.403283310367 115.06917711 0.00000000
C 1 2 3 1.414781659419 130.59985803 0.67187453
C 4 1 2 1.443525644554 108.96899563 359.66857898
C 3 2 1 1.379641462185 119.70720766 359.25135397
N 5 4 1 1.380850552188 131.64440847 180.41099231
C 7 5 4 1.364706597104 106.76884283 179.71064317
N 8 7 5 1.333595849385 112.81495035 0.03282590
C 3 2 1 1.456665158726 118.72571210 180.81549756
O 2 1 3 1.223251768256 122.29683833 179.83083064
O 4 1 2 1.227514283238 122.71805985 179.72359589
H 10 3 2 1.109867610104 111.06466454 78.49627437
H 1 2 3 1.024039287509 113.72056976 180.15992402
H 8 7 5 1.097511198451 122.26658329 179.95767012
H 10 3 2 1.105275733648 109.15565658 319.30328995
H 10 3 2 1.104360003149 108.19092885 198.26752320
H 7 5 4 1.021173452429 124.92833429 359.62121584
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656855931490 0.00000000 0.00000000
N 2 1 0 2.651821144895 115.06917711 0.00000000
C 1 2 3 2.673549875596 130.59985803 0.67187453
C 4 1 2 2.727868135498 108.96899563 359.66857898
C 3 2 1 2.607144526532 119.70720766 359.25135397
N 5 4 1 2.609429375510 131.64440847 180.41099231
C 7 5 4 2.578921721682 106.76884283 179.71064317
N 8 7 5 2.520130928672 112.81495035 0.03282590
C 3 2 1 2.752698218818 118.72571210 180.81549756
O 2 1 3 2.311610834839 122.29683833 179.83083064
O 4 1 2 2.319665820796 122.71805985 179.72359589
H 10 3 2 2.097345828006 111.06466454 78.49627437
H 1 2 3 1.935153803769 113.72056976 180.15992402
H 8 7 5 2.073995593984 122.26658329 179.95767012
H 10 3 2 2.088668439063 109.15565658 319.30328995
H 10 3 2 2.086937959207 108.19092885 198.26752320
H 7 5 4 1.929738160321 124.92833429 359.62121584
---------------------
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 O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 4 Type H : 4s1p contracted to 2s1p pattern {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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
---------------------------------
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 O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
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 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12H basis set group => 4
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
------------------------------------------------------------------------------
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 ... 3673
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9626
la=0 lb=0: 1042 shell pairs
la=1 lb=0: 1307 shell pairs
la=1 lb=1: 434 shell pairs
la=2 lb=0: 494 shell pairs
la=2 lb=1: 325 shell pairs
la=2 lb=2: 71 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.41
MB left = 4087.59
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= 699.115610430466 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.244e-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 ... 91522
Total number of batches ... 1438
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
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: 38.6 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 .... 699.1156104305 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.1 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 -600.6642310076922513 0.00e+00 3.03e-05 6.83e-04 3.73e-05 1.6
*** Restarting incremental Fock matrix formation ***
2 -600.6642337885630241 -2.78e-06 1.29e-05 2.54e-04 3.76e-05 1.9
3 -600.6642339832492326 -1.95e-07 5.13e-06 1.68e-04 3.39e-05 3.4
4 -600.6642339145098504 6.87e-08 4.26e-06 1.06e-04 6.48e-05 2.8
5 -600.6642340011735541 -8.67e-08 1.81e-06 5.41e-05 8.69e-06 1.9
6 -600.6642339933437142 7.83e-09 1.41e-06 4.11e-05 1.99e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66423400070516 Eh -16344.90477 eV
Components:
Nuclear Repulsion : 699.11561043046572 Eh 19023.90292 eV
Electronic Energy : -1299.77984443117111 Eh -35368.80768 eV
One Electron Energy: -2204.51758858088806 Eh -59987.97331 eV
Two Electron Energy: 904.73774414971706 Eh 24619.16563 eV
Virial components:
Potential Energy : -1195.81707148416308 Eh -32539.83681 eV
Kinetic Energy : 595.15283748345780 Eh 16194.93204 eV
Virial Ratio : 2.00926047255450
DFT components:
N(Alpha) : 43.000003747055 electrons
N(Beta) : 43.000003747055 electrons
N(Total) : 86.000007494110 electrons
E(X) : -75.950963249443 Eh
E(C) : -2.946798254233 Eh
E(XC) : -78.897761503676 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.8298e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.1064e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4066e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.0464e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9907e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.8482e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.736882 -509.8565
1 2.0000 -18.733569 -509.7663
2 2.0000 -14.083669 -383.2361
3 2.0000 -14.062547 -382.6614
4 2.0000 -14.047273 -382.2457
5 2.0000 -14.005623 -381.1124
6 2.0000 -10.029964 -272.9292
7 2.0000 -10.010334 -272.3950
8 2.0000 -9.982164 -271.6285
9 2.0000 -9.978226 -271.5213
10 2.0000 -9.945353 -270.6268
11 2.0000 -9.939869 -270.4776
12 2.0000 -0.974409 -26.5150
13 2.0000 -0.954050 -25.9610
14 2.0000 -0.939405 -25.5625
15 2.0000 -0.882663 -24.0185
16 2.0000 -0.839307 -22.8387
17 2.0000 -0.812552 -22.1107
18 2.0000 -0.710472 -19.3329
19 2.0000 -0.655146 -17.8274
20 2.0000 -0.619507 -16.8576
21 2.0000 -0.597437 -16.2571
22 2.0000 -0.576039 -15.6748
23 2.0000 -0.540605 -14.7106
24 2.0000 -0.508501 -13.8370
25 2.0000 -0.471321 -12.8253
26 2.0000 -0.449809 -12.2399
27 2.0000 -0.447070 -12.1654
28 2.0000 -0.412860 -11.2345
29 2.0000 -0.410697 -11.1756
30 2.0000 -0.408321 -11.1110
31 2.0000 -0.385415 -10.4877
32 2.0000 -0.379152 -10.3172
33 2.0000 -0.368853 -10.0370
34 2.0000 -0.354646 -9.6504
35 2.0000 -0.345827 -9.4104
36 2.0000 -0.303364 -8.2550
37 2.0000 -0.263085 -7.1589
38 2.0000 -0.261346 -7.1116
39 2.0000 -0.245971 -6.6932
40 2.0000 -0.243252 -6.6192
41 2.0000 -0.217562 -5.9202
42 2.0000 -0.200177 -5.4471
43 0.0000 -0.069170 -1.8822
44 0.0000 -0.017129 -0.4661
45 0.0000 -0.009510 -0.2588
46 0.0000 0.017043 0.4638
47 0.0000 0.050404 1.3716
48 0.0000 0.056590 1.5399
49 0.0000 0.064298 1.7496
50 0.0000 0.086241 2.3467
51 0.0000 0.098881 2.6907
52 0.0000 0.108237 2.9453
53 0.0000 0.122435 3.3316
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.151707
1 C : 0.178826
2 N : -0.254884
3 C : 0.146688
4 C : -0.114877
5 C : 0.067340
6 N : -0.045949
7 C : 0.118558
8 N : -0.145773
9 C : 0.090244
10 O : -0.208537
11 O : -0.178553
12 H : 0.053137
13 H : 0.147652
14 H : 0.036136
15 H : 0.059326
16 H : 0.059110
17 H : 0.143263
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.396492 s : 3.396492
pz : 1.586275 p : 3.738513
px : 1.106520
py : 1.045719
dz2 : 0.002126 d : 0.016702
dxz : 0.001673
dyz : 0.002782
dx2y2 : 0.004872
dxy : 0.005249
1 C s : 2.985764 s : 2.985764
pz : 0.920394 p : 2.708590
px : 0.887676
py : 0.900520
dz2 : 0.007850 d : 0.126820
dxz : 0.024610
dyz : 0.015548
dx2y2 : 0.040378
dxy : 0.038434
2 N s : 3.420081 s : 3.420081
pz : 1.571005 p : 3.808821
px : 1.092196
py : 1.145619
dz2 : 0.002481 d : 0.025982
dxz : 0.004274
dyz : 0.004382
dx2y2 : 0.005964
dxy : 0.008882
3 C s : 2.980332 s : 2.980332
pz : 0.900897 p : 2.761777
px : 0.986671
py : 0.874209
dz2 : 0.006356 d : 0.111203
dxz : 0.009125
dyz : 0.025427
dx2y2 : 0.021562
dxy : 0.048733
4 C s : 3.117386 s : 3.117386
pz : 1.154909 p : 2.947974
px : 0.870573
py : 0.922491
dz2 : 0.004870 d : 0.049518
dxz : 0.010327
dyz : 0.005802
dx2y2 : 0.016384
dxy : 0.012135
5 C s : 3.021004 s : 3.021004
pz : 1.017853 p : 2.836121
px : 0.836142
py : 0.982125
dz2 : 0.005726 d : 0.075536
dxz : 0.016428
dyz : 0.009660
dx2y2 : 0.023594
dxy : 0.020128
6 N s : 3.362124 s : 3.362124
pz : 1.508479 p : 3.660205
px : 1.121718
py : 1.030008
dz2 : 0.002185 d : 0.023620
dxz : 0.005622
dyz : 0.002753
dx2y2 : 0.006502
dxy : 0.006559
7 C s : 3.108727 s : 3.108727
pz : 1.008600 p : 2.705022
px : 0.874200
py : 0.822221
dz2 : 0.004769 d : 0.067693
dxz : 0.005668
dyz : 0.014227
dx2y2 : 0.025062
dxy : 0.017967
8 N s : 3.543295 s : 3.543295
pz : 1.201051 p : 3.573534
px : 0.980314
py : 1.392168
dz2 : 0.003295 d : 0.028945
dxz : 0.004000
dyz : 0.005557
dx2y2 : 0.005607
dxy : 0.010486
9 C s : 3.006945 s : 3.006945
pz : 1.051312 p : 2.867980
px : 1.033783
py : 0.782885
dz2 : 0.005810 d : 0.034831
dxz : 0.004547
dyz : 0.008753
dx2y2 : 0.010854
dxy : 0.004867
10 O s : 3.739724 s : 3.739724
pz : 1.447004 p : 4.451428
px : 1.363587
py : 1.640838
dz2 : 0.002064 d : 0.017385
dxz : 0.004630
dyz : 0.000947
dx2y2 : 0.004814
dxy : 0.004929
11 O s : 3.709870 s : 3.709870
pz : 1.422784 p : 4.451688
px : 1.715393
py : 1.313512
dz2 : 0.001952 d : 0.016995
dxz : 0.000041
dyz : 0.005277
dx2y2 : 0.005871
dxy : 0.003854
12 H s : 0.924589 s : 0.924589
pz : 0.011589 p : 0.022273
px : 0.006436
py : 0.004248
13 H s : 0.810819 s : 0.810819
pz : 0.010196 p : 0.041529
px : 0.019738
py : 0.011595
14 H s : 0.942054 s : 0.942054
pz : 0.005303 p : 0.021810
px : 0.014577
py : 0.001930
15 H s : 0.917978 s : 0.917978
pz : 0.009676 p : 0.022696
px : 0.009754
py : 0.003266
16 H s : 0.917959 s : 0.917959
pz : 0.005639 p : 0.022931
px : 0.013114
py : 0.004177
17 H s : 0.813668 s : 0.813668
pz : 0.010936 p : 0.043069
px : 0.009658
py : 0.022475
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.004977
1 C : 0.061667
2 N : -0.005736
3 C : 0.029914
4 C : -0.105212
5 C : 0.008729
6 N : 0.105822
7 C : 0.034229
8 N : -0.123729
9 C : 0.026224
10 O : -0.196881
11 O : -0.193204
12 H : 0.035848
13 H : 0.102249
14 H : 0.029702
15 H : 0.039868
16 H : 0.039423
17 H : 0.106110
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.085587 s : 3.085587
pz : 1.526087 p : 3.860904
px : 1.174991
py : 1.159826
dz2 : 0.005505 d : 0.048532
dxz : 0.003336
dyz : 0.005642
dx2y2 : 0.015671
dxy : 0.018378
1 C s : 2.812395 s : 2.812395
pz : 0.917731 p : 2.836268
px : 0.982907
py : 0.935630
dz2 : 0.017383 d : 0.289670
dxz : 0.048374
dyz : 0.031458
dx2y2 : 0.098229
dxy : 0.094226
2 N s : 3.073161 s : 3.073161
pz : 1.518225 p : 3.867591
px : 1.172765
py : 1.176601
dz2 : 0.005327 d : 0.064984
dxz : 0.008501
dyz : 0.007513
dx2y2 : 0.018687
dxy : 0.024956
3 C s : 2.831863 s : 2.831863
pz : 0.894947 p : 2.875281
px : 0.971880
py : 1.008455
dz2 : 0.015348 d : 0.262942
dxz : 0.018891
dyz : 0.049774
dx2y2 : 0.054966
dxy : 0.123963
4 C s : 2.848118 s : 2.848118
pz : 1.130341 p : 3.126539
px : 0.949229
py : 1.046969
dz2 : 0.011845 d : 0.130555
dxz : 0.021437
dyz : 0.012204
dx2y2 : 0.051386
dxy : 0.033683
5 C s : 2.823446 s : 2.823446
pz : 1.007270 p : 2.986842
px : 0.950158
py : 1.029413
dz2 : 0.012781 d : 0.180984
dxz : 0.032098
dyz : 0.020707
dx2y2 : 0.062330
dxy : 0.053069
6 N s : 3.043580 s : 3.043580
pz : 1.452044 p : 3.789239
px : 1.177996
py : 1.159200
dz2 : 0.004288 d : 0.061359
dxz : 0.011388
dyz : 0.005111
dx2y2 : 0.020727
dxy : 0.019846
7 C s : 2.861520 s : 2.861520
pz : 1.002675 p : 2.948556
px : 1.016777
py : 0.929104
dz2 : 0.010446 d : 0.155695
dxz : 0.008625
dyz : 0.029684
dx2y2 : 0.058614
dxy : 0.048325
8 N s : 3.249563 s : 3.249563
pz : 1.203554 p : 3.814166
px : 1.120030
py : 1.490582
dz2 : 0.006725 d : 0.060000
dxz : 0.008872
dyz : 0.006689
dx2y2 : 0.011744
dxy : 0.025970
9 C s : 2.842586 s : 2.842586
pz : 1.091444 p : 3.041574
px : 1.089639
py : 0.860491
dz2 : 0.014817 d : 0.089616
dxz : 0.013078
dyz : 0.021787
dx2y2 : 0.028089
dxy : 0.011845
10 O s : 3.554931 s : 3.554931
pz : 1.452067 p : 4.611417
px : 1.478828
py : 1.680522
dz2 : 0.004266 d : 0.030532
dxz : 0.006481
dyz : 0.001331
dx2y2 : 0.009030
dxy : 0.009424
11 O s : 3.556532 s : 3.556532
pz : 1.428569 p : 4.606824
px : 1.742569
py : 1.435686
dz2 : 0.004233 d : 0.029848
dxz : 0.000054
dyz : 0.006969
dx2y2 : 0.012672
dxy : 0.005921
12 H s : 0.900344 s : 0.900344
pz : 0.034604 p : 0.063808
px : 0.015552
py : 0.013652
13 H s : 0.778368 s : 0.778368
pz : 0.033576 p : 0.119383
px : 0.055187
py : 0.030620
14 H s : 0.901435 s : 0.901435
pz : 0.015957 p : 0.068863
px : 0.044593
py : 0.008312
15 H s : 0.893573 s : 0.893573
pz : 0.028148 p : 0.066559
px : 0.027693
py : 0.010718
16 H s : 0.893369 s : 0.893369
pz : 0.014138 p : 0.067208
px : 0.039564
py : 0.013506
17 H s : 0.774840 s : 0.774840
pz : 0.032355 p : 0.119050
px : 0.025849
py : 0.060846
*****************************
* 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 7.1517 7.0000 -0.1517 3.1654 3.1654 -0.0000
1 C 5.8212 6.0000 0.1788 4.3185 4.3185 0.0000
2 N 7.2549 7.0000 -0.2549 3.2964 3.2964 -0.0000
3 C 5.8533 6.0000 0.1467 4.2844 4.2844 -0.0000
4 C 6.1149 6.0000 -0.1149 3.7381 3.7381 0.0000
5 C 5.9327 6.0000 0.0673 4.0486 4.0486 0.0000
6 N 7.0459 7.0000 -0.0459 3.5057 3.5057 0.0000
7 C 5.8814 6.0000 0.1186 3.9676 3.9676 -0.0000
8 N 7.1458 7.0000 -0.1458 3.1398 3.1398 -0.0000
9 C 5.9098 6.0000 0.0902 3.9075 3.9075 0.0000
10 O 8.2085 8.0000 -0.2085 2.3238 2.3238 0.0000
11 O 8.1786 8.0000 -0.1786 2.3916 2.3916 0.0000
12 H 0.9469 1.0000 0.0531 0.9898 0.9898 0.0000
13 H 0.8523 1.0000 0.1477 1.0178 1.0178 0.0000
14 H 0.9639 1.0000 0.0361 0.9957 0.9957 -0.0000
15 H 0.9407 1.0000 0.0593 1.0084 1.0084 0.0000
16 H 0.9409 1.0000 0.0591 1.0186 1.0186 -0.0000
17 H 0.8567 1.0000 0.1433 0.9971 0.9971 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0723 B( 0-N , 3-C ) : 1.0384 B( 0-N , 13-H ) : 0.8893
B( 1-C , 2-N ) : 1.0451 B( 1-C , 10-O ) : 2.0772 B( 2-N , 5-C ) : 1.1208
B( 2-N , 9-C ) : 0.9617 B( 3-C , 4-C ) : 0.9965 B( 3-C , 11-O ) : 2.1757
B( 4-C , 5-C ) : 1.3215 B( 4-C , 6-N ) : 1.1970 B( 5-C , 8-N ) : 1.4223
B( 6-N , 7-C ) : 1.2668 B( 6-N , 17-H ) : 0.9145 B( 7-C , 8-N ) : 1.5343
B( 7-C , 14-H ) : 0.9692 B( 9-C , 12-H ) : 0.9704 B( 9-C , 15-H ) : 0.9586
B( 9-C , 16-H ) : 0.9546
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 14 sec
Total time .... 14.059 sec
Sum of individual times .... 12.596 sec ( 89.6%)
SCF preparation .... 0.072 sec ( 0.5%)
Fock matrix formation .... 11.105 sec ( 79.0%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 3.499 sec ( 31.5% of F)
XC integration .... 7.782 sec ( 70.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.115 sec ( 27.2% of XC)
Density eval. .... 1.350 sec ( 17.3% of XC)
XC-Functional eval. .... 0.336 sec ( 4.3% of XC)
XC-Potential eval. .... 1.595 sec ( 20.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.296 sec ( 2.1%)
Total Energy calculation .... 0.441 sec ( 3.1%)
Population analysis .... 0.051 sec ( 0.4%)
Orbital Transformation .... 0.007 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.1%)
SOSCF solution .... 0.613 sec ( 4.4%)
Finished LeanSCF after 14.1 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 -0.021724367
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.685958367595
------------------------- --------------------
*** 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 ... 0.014959 -0.639247 0.040942
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 : -600.6642340007051644 Eh
Basis : AO
X Y Z
Electronic contribution: 0.356692677 5.593848665 0.245671553
Nuclear contribution : -1.844929912 -5.685509267 -0.058290656
-----------------------------------------
Total Dipole Moment : -1.488237235 -0.091660602 0.187380896
-----------------------------------------
Magnitude (a.u.) : 1.502785192
Magnitude (Debye) : 3.819776396
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.045548 0.034839 0.019815
Rotational constants in MHz : 1365.493992 1044.449763 594.047209
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.328039 -0.703332 0.000074
x,y,z [Debye]: 3.375607 -1.787727 0.000189
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 12.6 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 ... 366.531 sec (= 6.109 min)
Startup calculation ... 15.878 sec (= 0.265 min) 4.3 %
SCF iterations ... 225.611 sec (= 3.760 min) 61.6 %
Property calculations ... 0.272 sec (= 0.005 min) 0.1 %
SCF Gradient evaluation ... 124.303 sec (= 2.072 min) 33.9 %
Geometry relaxation ... 0.466 sec (= 0.008 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 6 minutes 8 seconds 952 msec
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