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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 11:36:25 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 26997
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine
***********************************
***************************************
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 .... 63
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 .... 105
-----------------------------------------------------------------
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(C 12,N 6) 1.3889 0.561867
15. B(H 13,C 12) 1.0781 0.376229
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,C 9) 1.0993 0.347999
20. B(H 18,C 12) 1.1757 0.262846
21. B(H 19,C 12) 1.1312 0.309504
22. B(H 20,N 0) 1.0300 0.402056
23. A(C 1,N 0,C 3) 121.8642 0.385312
24. A(C 3,N 0,H 20) 119.0679 0.337197
25. A(C 1,N 0,H 20) 119.0679 0.336425
26. A(N 0,C 1,N 2) 120.0932 0.385109
27. A(N 0,C 1,O 10) 120.0642 0.444312
28. A(N 2,C 1,O 10) 119.6768 0.445176
29. A(C 1,N 2,C 9) 119.2941 0.377530
30. A(C 5,N 2,C 9) 119.4465 0.384585
31. A(C 1,N 2,C 5) 115.4596 0.393086
32. A(N 0,C 3,C 4) 113.8560 0.393502
33. A(C 4,C 3,O 11) 126.1818 0.454552
34. A(N 0,C 3,O 11) 119.9556 0.445830
35. A(C 3,C 4,N 6) 131.2808 0.401301
36. A(C 3,C 4,C 5) 123.2739 0.414901
37. A(C 5,C 4,N 6) 105.4453 0.415273
38. A(N 2,C 5,C 4) 122.5591 0.414679
39. A(C 4,C 5,N 8) 109.5687 0.420764
40. A(N 2,C 5,N 8) 127.7964 0.406341
41. A(C 7,N 6,C 12) 123.2854 0.413829
42. A(C 4,N 6,C 12) 128.5435 0.407581
43. A(C 4,N 6,C 7) 108.1341 0.407790
44. A(N 6,C 7,N 8) 109.4483 0.422048
45. A(N 8,C 7,H 14) 124.0932 0.350487
46. A(N 6,C 7,H 14) 126.4579 0.344201
47. A(C 5,N 8,C 7) 107.4023 0.421139
48. A(H 16,C 9,H 17) 108.6322 0.287968
49. A(H 15,C 9,H 17) 108.3496 0.287859
50. A(N 2,C 9,H 17) 112.1626 0.325092
51. A(H 15,C 9,H 16) 108.4702 0.288087
52. A(N 2,C 9,H 16) 109.7403 0.325363
53. A(N 2,C 9,H 15) 109.4054 0.325233
54. A(N 6,C 12,H 18) 110.9315 0.327365
55. A(N 6,C 12,H 13) 117.0721 0.347520
56. A(H 18,C 12,H 19) 100.7287 0.270626
57. A(H 13,C 12,H 19) 107.7018 0.285983
58. A(N 6,C 12,H 19) 113.9779 0.336346
59. A(H 13,C 12,H 18) 104.8249 0.278831
60. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
61. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
62. D(O 10,C 1,N 0,H 20) 14.4119 0.016390
63. D(N 2,C 1,N 0,H 20) -160.8930 0.016390
64. D(C 9,N 2,C 1,N 0) -172.5657 0.016749
65. D(C 9,N 2,C 1,O 10) 12.1112 0.016749
66. D(C 5,N 2,C 1,O 10) 165.1662 0.016749
67. D(C 5,N 2,C 1,N 0) -19.5107 0.016749
68. D(O 11,C 3,N 0,H 20) -8.4515 0.016852
69. D(O 11,C 3,N 0,C 1) 171.5485 0.016852
70. D(C 4,C 3,N 0,C 1) -9.3306 0.016852
71. D(C 4,C 3,N 0,H 20) 170.6694 0.016852
72. D(N 6,C 4,C 3,N 0) -178.5736 0.016762
73. D(C 5,C 4,C 3,O 11) -179.4209 0.016762
74. D(C 5,C 4,C 3,N 0) 1.5228 0.016762
75. D(N 6,C 4,C 3,O 11) 0.4826 0.016762
76. D(N 8,C 5,C 4,N 6) -0.3027 0.024988
77. D(N 2,C 5,C 4,N 6) 176.7580 0.024988
78. D(N 2,C 5,C 4,C 3) -3.3172 0.024988
79. D(N 8,C 5,N 2,C 9) -18.4552 0.020844
80. D(N 8,C 5,N 2,C 1) -171.4666 0.020844
81. D(N 8,C 5,C 4,C 3) 179.6221 0.024988
82. D(C 4,C 5,N 2,C 9) 165.0503 0.020844
83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
84. D(C 12,N 6,C 4,C 5) 178.1918 0.021195
85. D(C 12,N 6,C 4,C 3) -1.7246 0.021195
86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195
87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195
88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377
89. D(N 8,C 7,N 6,C 12) -178.2760 0.025377
90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
91. D(H 14,C 7,N 6,C 12) 2.0071 0.025377
92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935
93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935
94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443
95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443
96. D(H 17,C 9,N 2,C 1) 69.6344 0.014120
97. D(H 16,C 9,N 2,C 5) 38.5004 0.014120
98. D(H 16,C 9,N 2,C 1) -169.5226 0.014120
99. D(H 15,C 9,N 2,C 5) 157.3997 0.014120
100. D(H 15,C 9,N 2,C 1) -50.6232 0.014120
101. D(H 19,C 12,N 6,C 4) -69.2627 0.027401
102. D(H 18,C 12,N 6,C 7) -138.8985 0.027401
103. D(H 18,C 12,N 6,C 4) 43.5833 0.027401
104. D(H 13,C 12,N 6,C 7) -18.6900 0.027401
105. D(H 13,C 12,N 6,C 4) 163.7918 0.027401
-----------------------------------------------------------------
Number of atoms .... 21
Number of degrees of freedom .... 105
*************************************************************
* 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
C -2.828696 1.909651 0.509904
H -3.897300 1.934400 0.369500
H -3.927100 -0.678700 0.376200
H 1.482300 -3.404600 -0.786500
H -0.270800 -3.520400 -0.486800
H 0.856700 -3.299000 0.878800
H -2.412300 2.747800 -0.201700
H -2.604200 2.362100 1.522100
H 2.413454 1.275435 -0.426803
----------------------------
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 C 6.0000 0 12.011 -5.345460 3.608717 0.963580
13 H 1.0000 0 1.008 -7.364830 3.655486 0.698254
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 1.618928 -6.234207 1.660691
18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158
19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352
20 H 1.0000 0 1.008 4.560766 2.410223 -0.806542
--------------------------------
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
C 7 5 4 1.388898205060 128.54346801 358.27540773
H 13 7 5 1.078073002339 117.07208995 163.79178067
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 10 3 2 1.099304443728 112.16255185 69.63441972
H 13 7 5 1.175695553539 110.93145180 43.58330574
H 13 7 5 1.131215543681 113.97791739 290.73731060
H 1 2 3 1.029999971397 119.06790976 199.10701699
---------------------------
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
C 7 5 4 2.624637235457 128.54346801 358.27540773
H 13 7 5 2.037262726795 117.07208995 163.79178067
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 10 3 2 2.077384336448 112.16255185 69.63441972
H 13 7 5 2.221742613058 110.93145180 43.58330574
H 13 7 5 2.137687575992 113.97791739 290.73731060
H 1 2 3 1.946417863886 119.06790976 199.10701699
---------------------
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 12C basis set group => 2
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
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H 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 12C basis set group => 2
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
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4578
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11697
la=0 lb=0: 1340 shell pairs
la=1 lb=0: 1650 shell pairs
la=1 lb=1: 530 shell pairs
la=2 lb=0: 599 shell pairs
la=2 lb=1: 382 shell pairs
la=2 lb=2: 77 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 798.044800934698 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.741e-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 ... 103937
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4949
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: 43.7 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 .... 725
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 222
Nuclear Repulsion ENuc .... 798.0448009347 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 ( 0.3 sec)
Making the grid ... done ( 0.3 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 93.997494145
EX = -80.594228219
EC = -3.178120569
EX+EC = -83.772348788
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 ( 0.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.9 sec
Maximum memory used throughout the entire GUESS-calculation: 15.5 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 -639.5356609997281794 0.00e+00 5.25e-03 1.76e-01 2.63e-01 0.700 1.6
2 -639.7058494290783983 -1.70e-01 2.64e-03 8.02e-02 7.10e-02 0.700 1.5
***Turning on AO-DIIS***
3 -639.7466066940753535 -4.08e-02 7.94e-04 1.52e-02 3.32e-02 0.700 1.4
4 -639.7805171485188112 -3.39e-02 1.36e-03 3.11e-02 3.44e-02 0.000 1.4
5 -639.8614162968299297 -8.09e-02 4.08e-04 8.87e-03 9.00e-03 0.000 1.4
6 -639.8624085484152602 -9.92e-04 1.55e-04 4.68e-03 4.32e-03 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -639.8625305016328184 -1.22e-04 6.25e-05 1.61e-03 1.71e-03 1.5
*** Restarting incremental Fock matrix formation ***
8 -639.8625479987601921 -1.75e-05 5.42e-05 1.35e-03 2.38e-04 1.8
9 -639.8625462372276615 1.76e-06 2.71e-05 9.63e-04 4.09e-04 1.4
10 -639.8625500086407101 -3.77e-06 2.83e-05 6.74e-04 1.95e-04 1.6
11 -639.8625489020694204 1.11e-06 1.59e-05 5.15e-04 1.73e-04 1.6
12 -639.8625508206462200 -1.92e-06 1.37e-05 3.94e-04 4.07e-05 1.7
13 -639.8625506180733282 2.03e-07 8.41e-06 2.89e-04 6.40e-05 1.6
14 -639.8625509275109380 -3.09e-07 6.45e-06 1.75e-04 2.90e-05 1.6
15 -639.8625508656082275 6.19e-08 4.04e-06 8.89e-05 3.05e-05 1.5
16 -639.8625509617838816 -9.62e-08 1.51e-06 4.95e-05 8.03e-06 1.5
17 -639.8625509546870944 7.10e-09 1.04e-06 3.57e-05 1.86e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.86255095973866 Eh -17411.54520 eV
Components:
Nuclear Repulsion : 798.04480093469761 Eh 21715.90305 eV
Electronic Energy : -1437.90735189443626 Eh -39127.44825 eV
One Electron Energy: -2454.21997817842157 Eh -66782.72077 eV
Two Electron Energy: 1016.31262628398531 Eh 27655.27253 eV
Virial components:
Potential Energy : -1273.25533363268369 Eh -34647.03905 eV
Kinetic Energy : 633.39278267294503 Eh 17235.49385 eV
Virial Ratio : 2.01021446480569
DFT components:
N(Alpha) : 47.000017805681 electrons
N(Beta) : 47.000017805681 electrons
N(Total) : 94.000035611361 electrons
E(X) : -81.671720105083 Eh
E(C) : -3.197778840292 Eh
E(XC) : -84.869498945375 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.0968e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5684e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0432e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7077e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8595e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5033e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.736878 -509.8564
1 2.0000 -18.735987 -509.8321
2 2.0000 -14.085777 -383.2935
3 2.0000 -14.063690 -382.6925
4 2.0000 -14.049552 -382.3078
5 2.0000 -13.998860 -380.9283
6 2.0000 -10.034056 -273.0406
7 2.0000 -10.011516 -272.4272
8 2.0000 -9.977994 -271.5150
9 2.0000 -9.977230 -271.4942
10 2.0000 -9.956136 -270.9202
11 2.0000 -9.947488 -270.6849
12 2.0000 -9.938779 -270.4479
13 2.0000 -0.965712 -26.2784
14 2.0000 -0.947540 -25.7839
15 2.0000 -0.938565 -25.5397
16 2.0000 -0.871702 -23.7202
17 2.0000 -0.827682 -22.5224
18 2.0000 -0.812529 -22.1100
19 2.0000 -0.711460 -19.3598
20 2.0000 -0.657988 -17.9048
21 2.0000 -0.644570 -17.5396
22 2.0000 -0.602379 -16.3916
23 2.0000 -0.578321 -15.7369
24 2.0000 -0.537108 -14.6155
25 2.0000 -0.520468 -14.1627
26 2.0000 -0.508752 -13.8438
27 2.0000 -0.462051 -12.5730
28 2.0000 -0.453498 -12.3403
29 2.0000 -0.445704 -12.1282
30 2.0000 -0.421199 -11.4614
31 2.0000 -0.419659 -11.4195
32 2.0000 -0.407918 -11.1000
33 2.0000 -0.383860 -10.4454
34 2.0000 -0.377926 -10.2839
35 2.0000 -0.370935 -10.0937
36 2.0000 -0.367712 -10.0060
37 2.0000 -0.354303 -9.6411
38 2.0000 -0.348716 -9.4890
39 2.0000 -0.345537 -9.4025
40 2.0000 -0.282815 -7.6958
41 2.0000 -0.251644 -6.8476
42 2.0000 -0.246725 -6.7137
43 2.0000 -0.243994 -6.6394
44 2.0000 -0.236520 -6.4360
45 2.0000 -0.214527 -5.8376
46 2.0000 -0.199159 -5.4194
47 0.0000 -0.073074 -1.9884
48 0.0000 -0.026630 -0.7246
49 0.0000 -0.013512 -0.3677
50 0.0000 0.035184 0.9574
51 0.0000 0.037095 1.0094
52 0.0000 0.049128 1.3368
53 0.0000 0.057049 1.5524
54 0.0000 0.066294 1.8040
55 0.0000 0.073220 1.9924
56 0.0000 0.091454 2.4886
57 0.0000 0.100083 2.7234
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.177896
1 C : 0.198957
2 N : -0.280314
3 C : 0.138332
4 C : -0.029139
5 C : 0.093086
6 N : -0.190468
7 C : 0.134773
8 N : -0.190060
9 C : 0.100799
10 O : -0.202619
11 O : -0.177035
12 C : 0.041091
13 H : 0.043752
14 H : 0.046444
15 H : 0.055412
16 H : 0.058184
17 H : 0.047763
18 H : 0.072800
19 H : 0.060775
20 H : 0.155365
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.419119 s : 3.419119
pz : 1.592909 p : 3.743783
px : 1.106960
py : 1.043913
dz2 : 0.001977 d : 0.014995
dxz : 0.001640
dyz : 0.002329
dx2y2 : 0.004579
dxy : 0.004471
1 C s : 3.014037 s : 3.014037
pz : 0.912958 p : 2.668017
px : 0.886424
py : 0.868635
dz2 : 0.006708 d : 0.118989
dxz : 0.022620
dyz : 0.014272
dx2y2 : 0.040135
dxy : 0.035253
2 N s : 3.461205 s : 3.461205
pz : 1.580748 p : 3.794387
px : 1.086380
py : 1.127258
dz2 : 0.002545 d : 0.024721
dxz : 0.004133
dyz : 0.004366
dx2y2 : 0.005326
dxy : 0.008351
3 C s : 2.995888 s : 2.995888
pz : 0.896380 p : 2.756856
px : 0.968341
py : 0.892135
dz2 : 0.006663 d : 0.108925
dxz : 0.009717
dyz : 0.024147
dx2y2 : 0.022341
dxy : 0.046057
4 C s : 3.092122 s : 3.092122
pz : 1.161322 p : 2.890808
px : 0.839864
py : 0.889622
dz2 : 0.004671 d : 0.046210
dxz : 0.009059
dyz : 0.005748
dx2y2 : 0.015268
dxy : 0.011463
5 C s : 3.043174 s : 3.043174
pz : 1.008899 p : 2.793477
px : 0.822378
py : 0.962200
dz2 : 0.005742 d : 0.070263
dxz : 0.014625
dyz : 0.009333
dx2y2 : 0.021750
dxy : 0.018813
6 N s : 3.417181 s : 3.417181
pz : 1.486539 p : 3.741859
px : 1.140525
py : 1.114795
dz2 : 0.002663 d : 0.031427
dxz : 0.006008
dyz : 0.005596
dx2y2 : 0.008847
dxy : 0.008314
7 C s : 3.114789 s : 3.114789
pz : 1.023252 p : 2.688860
px : 0.865254
py : 0.800354
dz2 : 0.004644 d : 0.061578
dxz : 0.005086
dyz : 0.012566
dx2y2 : 0.021788
dxy : 0.017494
8 N s : 3.564292 s : 3.564292
pz : 1.199517 p : 3.599538
px : 0.971462
py : 1.428559
dz2 : 0.003179 d : 0.026230
dxz : 0.003758
dyz : 0.004926
dx2y2 : 0.005031
dxy : 0.009336
9 C s : 3.001385 s : 3.001385
pz : 1.041261 p : 2.863693
px : 1.041311
py : 0.781120
dz2 : 0.007091 d : 0.034124
dxz : 0.003888
dyz : 0.008162
dx2y2 : 0.009759
dxy : 0.005225
10 O s : 3.746657 s : 3.746657
pz : 1.423816 p : 4.438671
px : 1.375933
py : 1.638923
dz2 : 0.001956 d : 0.017291
dxz : 0.004488
dyz : 0.001001
dx2y2 : 0.004763
dxy : 0.005084
11 O s : 3.716070 s : 3.716070
pz : 1.410177 p : 4.443834
px : 1.716998
py : 1.316659
dz2 : 0.001993 d : 0.017131
dxz : 0.000080
dyz : 0.005364
dx2y2 : 0.005849
dxy : 0.003846
12 C s : 3.007881 s : 3.007881
pz : 1.062220 p : 2.913116
px : 0.978416
py : 0.872480
dz2 : 0.006740 d : 0.037912
dxz : 0.002653
dyz : 0.011013
dx2y2 : 0.009454
dxy : 0.008053
13 H s : 0.932059 s : 0.932059
pz : 0.006301 p : 0.024189
px : 0.014182
py : 0.003706
14 H s : 0.931172 s : 0.931172
pz : 0.005509 p : 0.022385
px : 0.014591
py : 0.002284
15 H s : 0.921691 s : 0.921691
pz : 0.008038 p : 0.022898
px : 0.010996
py : 0.003863
16 H s : 0.918630 s : 0.918630
pz : 0.006159 p : 0.023186
px : 0.012305
py : 0.004722
17 H s : 0.929353 s : 0.929353
pz : 0.013277 p : 0.022884
px : 0.006104
py : 0.003503
18 H s : 0.906710 s : 0.906710
pz : 0.007532 p : 0.020490
px : 0.005533
py : 0.007425
19 H s : 0.917479 s : 0.917479
pz : 0.011996 p : 0.021746
px : 0.004895
py : 0.004855
20 H s : 0.803639 s : 0.803639
pz : 0.011288 p : 0.040997
px : 0.018457
py : 0.011252
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.017379
1 C : 0.083268
2 N : -0.030664
3 C : 0.038498
4 C : -0.094197
5 C : 0.019562
6 N : 0.071721
7 C : 0.039388
8 N : -0.144774
9 C : 0.031596
10 O : -0.186385
11 O : -0.184054
12 C : -0.008887
13 H : 0.031906
14 H : 0.034150
15 H : 0.039046
16 H : 0.040826
17 H : 0.031800
18 H : 0.055356
19 H : 0.041573
20 H : 0.107649
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.105683 s : 3.105683
pz : 1.540342 p : 3.868559
px : 1.179754
py : 1.148464
dz2 : 0.004812 d : 0.043137
dxz : 0.003364
dyz : 0.004737
dx2y2 : 0.014898
dxy : 0.015325
1 C s : 2.837352 s : 2.837352
pz : 0.907578 p : 2.811929
px : 0.976426
py : 0.927925
dz2 : 0.014944 d : 0.267452
dxz : 0.043437
dyz : 0.027825
dx2y2 : 0.095355
dxy : 0.085890
2 N s : 3.110600 s : 3.110600
pz : 1.539031 p : 3.860797
px : 1.157855
py : 1.163911
dz2 : 0.005071 d : 0.059267
dxz : 0.007974
dyz : 0.007322
dx2y2 : 0.016043
dxy : 0.022857
3 C s : 2.843295 s : 2.843295
pz : 0.890769 p : 2.863897
px : 0.962660
py : 1.010468
dz2 : 0.015640 d : 0.254310
dxz : 0.019962
dyz : 0.047170
dx2y2 : 0.057110
dxy : 0.114429
4 C s : 2.852167 s : 2.852167
pz : 1.140582 p : 3.119733
px : 0.934743
py : 1.044409
dz2 : 0.011216 d : 0.122297
dxz : 0.018685
dyz : 0.012045
dx2y2 : 0.047790
dxy : 0.032561
5 C s : 2.840978 s : 2.840978
pz : 1.002431 p : 2.972862
px : 0.945444
py : 1.024987
dz2 : 0.012524 d : 0.166598
dxz : 0.028387
dyz : 0.020072
dx2y2 : 0.057438
dxy : 0.048178
6 N s : 3.058858 s : 3.058858
pz : 1.432615 p : 3.793975
px : 1.176814
py : 1.184546
dz2 : 0.005173 d : 0.075446
dxz : 0.011984
dyz : 0.010196
dx2y2 : 0.024535
dxy : 0.023559
7 C s : 2.875918 s : 2.875918
pz : 1.018709 p : 2.943296
px : 1.012878
py : 0.911709
dz2 : 0.009951 d : 0.141398
dxz : 0.008136
dyz : 0.025949
dx2y2 : 0.049800
dxy : 0.047562
8 N s : 3.264718 s : 3.264718
pz : 1.205047 p : 3.825589
px : 1.111416
py : 1.509126
dz2 : 0.006221 d : 0.054466
dxz : 0.008134
dyz : 0.006071
dx2y2 : 0.010743
dxy : 0.023297
9 C s : 2.840920 s : 2.840920
pz : 1.089188 p : 3.040123
px : 1.095562
py : 0.855374
dz2 : 0.019059 d : 0.087361
dxz : 0.010777
dyz : 0.019460
dx2y2 : 0.024956
dxy : 0.013110
10 O s : 3.557780 s : 3.557780
pz : 1.426276 p : 4.598257
px : 1.491947
py : 1.680034
dz2 : 0.004333 d : 0.030348
dxz : 0.005948
dyz : 0.001332
dx2y2 : 0.008772
dxy : 0.009963
11 O s : 3.552638 s : 3.552638
pz : 1.416392 p : 4.601247
px : 1.741128
py : 1.443727
dz2 : 0.004239 d : 0.030170
dxz : 0.000112
dyz : 0.007259
dx2y2 : 0.012616
dxy : 0.005943
12 C s : 2.834980 s : 2.834980
pz : 1.089353 p : 3.074290
px : 1.049664
py : 0.935273
dz2 : 0.018125 d : 0.099618
dxz : 0.005680
dyz : 0.029378
dx2y2 : 0.025669
dxy : 0.020765
13 H s : 0.897675 s : 0.897675
pz : 0.016021 p : 0.070419
px : 0.043270
py : 0.011128
14 H s : 0.895184 s : 0.895184
pz : 0.016478 p : 0.070665
px : 0.045347
py : 0.008841
15 H s : 0.894324 s : 0.894324
pz : 0.022369 p : 0.066629
px : 0.031461
py : 0.012799
16 H s : 0.891969 s : 0.891969
pz : 0.015572 p : 0.067205
px : 0.036135
py : 0.015497
17 H s : 0.902318 s : 0.902318
pz : 0.040294 p : 0.065882
px : 0.014106
py : 0.011482
18 H s : 0.888541 s : 0.888541
pz : 0.020267 p : 0.056103
px : 0.012955
py : 0.022882
19 H s : 0.896611 s : 0.896611
pz : 0.035530 p : 0.061816
px : 0.011534
py : 0.014752
20 H s : 0.773645 s : 0.773645
pz : 0.034918 p : 0.118706
px : 0.052548
py : 0.031240
*****************************
* 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 7.1779 7.0000 -0.1779 3.1514 3.1514 -0.0000
1 C 5.8010 6.0000 0.1990 4.2908 4.2908 -0.0000
2 N 7.2803 7.0000 -0.2803 3.2409 3.2409 -0.0000
3 C 5.8617 6.0000 0.1383 4.2778 4.2778 0.0000
4 C 6.0291 6.0000 -0.0291 3.6611 3.6611 0.0000
5 C 5.9069 6.0000 0.0931 4.0212 4.0212 0.0000
6 N 7.1905 7.0000 -0.1905 3.5387 3.5387 0.0000
7 C 5.8652 6.0000 0.1348 3.9267 3.9267 0.0000
8 N 7.1901 7.0000 -0.1901 3.1153 3.1153 -0.0000
9 C 5.8992 6.0000 0.1008 3.9164 3.9164 -0.0000
10 O 8.2026 8.0000 -0.2026 2.3215 2.3215 -0.0000
11 O 8.1770 8.0000 -0.1770 2.3759 2.3759 0.0000
12 C 5.9589 6.0000 0.0411 3.9247 3.9247 -0.0000
13 H 0.9562 1.0000 0.0438 0.9914 0.9914 -0.0000
14 H 0.9536 1.0000 0.0464 0.9988 0.9988 0.0000
15 H 0.9446 1.0000 0.0554 1.0065 1.0065 0.0000
16 H 0.9418 1.0000 0.0582 1.0130 1.0130 0.0000
17 H 0.9522 1.0000 0.0478 0.9922 0.9922 -0.0000
18 H 0.9272 1.0000 0.0728 1.0020 1.0020 -0.0000
19 H 0.9392 1.0000 0.0608 0.9862 0.9862 0.0000
20 H 0.8446 1.0000 0.1554 1.0123 1.0123 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0600 B( 0-N , 3-C ) : 1.0406 B( 0-N , 20-H ) : 0.8917
B( 1-C , 2-N ) : 1.0218 B( 1-C , 10-O ) : 2.0803 B( 2-N , 5-C ) : 1.0870
B( 2-N , 9-C ) : 0.9565 B( 3-C , 4-C ) : 1.0014 B( 3-C , 11-O ) : 2.1359
B( 4-C , 5-C ) : 1.3295 B( 4-C , 6-N ) : 1.1343 B( 5-C , 8-N ) : 1.4096
B( 6-N , 7-C ) : 1.2266 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5155
B( 7-C , 14-H ) : 0.9676 B( 9-C , 15-H ) : 0.9640 B( 9-C , 16-H ) : 0.9587
B( 9-C , 17-H ) : 0.9707 B( 12-C , 13-H ) : 0.9613 B( 12-C , 18-H ) : 0.9475
B( 12-C , 19-H ) : 0.9539
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 27 sec
Total time .... 27.082 sec
Sum of individual times .... 25.792 sec ( 95.2%)
SCF preparation .... 0.062 sec ( 0.2%)
Fock matrix formation .... 25.501 sec ( 94.2%)
Startup .... 0.062 sec ( 0.2% of F)
Split-RI-J .... 9.888 sec ( 38.8% of F)
XC integration .... 16.709 sec ( 65.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 6.277 sec ( 37.6% of XC)
Density eval. .... 4.055 sec ( 24.3% of XC)
XC-Functional eval. .... 0.940 sec ( 5.6% of XC)
XC-Potential eval. .... 4.818 sec ( 28.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.022 sec ( 0.1%)
Total Energy calculation .... 0.005 sec ( 0.0%)
Population analysis .... 0.009 sec ( 0.0%)
Orbital Transformation .... 0.017 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.086 sec ( 0.3%)
SOSCF solution .... 0.091 sec ( 0.3%)
Finished LeanSCF after 27.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025162978
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.887713937242
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 9.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000353875 0.000237509 -0.000038190
2 C : 0.000421642 -0.000065194 -0.000038818
3 N : 0.000212561 -0.000348236 -0.000102683
4 C : 0.000266651 0.000409440 -0.000008760
5 C : -0.000144552 0.000128225 0.000010336
6 C : -0.000174851 -0.000193399 -0.000019235
7 N : -0.000376218 0.000051242 0.000046154
8 C : -0.000434017 -0.000106779 0.000040194
9 N : -0.000410635 -0.000286044 -0.000002843
10 C : 0.000122194 -0.000532269 -0.000013553
11 O : 0.000441160 -0.000089850 -0.000015506
12 O : 0.000233454 0.000470783 0.000008883
13 C : -0.000376603 0.000393446 0.000079011
14 H : -0.000081149 0.000072942 0.000010519
15 H : -0.000103801 -0.000056172 0.000007572
16 H : 0.000029787 -0.000094377 -0.000017671
17 H : 0.000015956 -0.000125984 -0.000018597
18 H : 0.000034654 -0.000124932 0.000035880
19 H : -0.000093993 0.000074661 0.000016167
20 H : -0.000088582 0.000084393 0.000051534
21 H : 0.000152469 0.000100594 -0.000030396
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 ... 0.0016444107
RMS gradient ... 0.0002071763
MAX gradient ... 0.0005322688
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.047226331 0.037159074 -0.003509549
2 C : -0.017922306 0.002578215 0.012616015
3 N : 0.013850625 -0.025827396 -0.020806151
4 C : -0.014231905 -0.006369816 0.005518797
5 C : 0.005856113 0.008028500 -0.001541214
6 C : 0.025088371 0.006548898 0.003525162
7 N : -0.001290094 0.038884438 0.004257704
8 C : -0.064831758 0.010186372 0.009206910
9 N : -0.004777257 -0.001339344 0.001161205
10 C : -0.003857953 -0.010696134 0.007037647
11 O : 0.002453282 -0.001102388 0.000202312
12 O : 0.003075180 -0.012510547 -0.000522122
13 C : -0.027065438 -0.088035716 0.001724108
14 H : 0.018368786 0.011798934 0.002814282
15 H : 0.001511636 -0.005082580 -0.000636189
16 H : -0.004590750 -0.001239600 0.001794432
17 H : 0.006250530 -0.003093947 0.001149768
18 H : -0.001502078 -0.000368329 -0.006858923
19 H : 0.010137074 0.025295315 -0.016974191
20 H : 0.002488119 0.009385944 0.006584957
21 H : 0.003763494 0.005800107 -0.006744960
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000287463 0.0000151605 0.0000754442
Norm of the Cartesian gradient ... 0.1521488090
RMS gradient ... 0.0191689481
MAX gradient ... 0.0880357158
-------
TIMINGS
-------
Total SCF gradient time .... 12.267 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.437 sec ( 3.6%)
RI-J Coulomb gradient .... 2.176 sec ( 17.7%)
XC gradient .... 9.620 sec ( 78.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21
Number of internal coordinates .... 105
Current Energy .... -639.887713937 Eh
Current gradient norm .... 0.152148809 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 .... 0.957060326
Lowest eigenvalues of augmented Hessian:
-0.031471390 0.014120129 0.016735461 0.016811762 0.017056138
Length of the computed step .... 0.302895041
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013120
iter: 5 x= -0.013221 g= 10.126410 f(x)= 0.098044
iter: 10 x= -0.033005 g= 1.101432 f(x)= 0.000000
The output lambda is .... -0.033005 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0292770022
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0486698510 RMS(Int)= 0.6135250821
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0115017577 0.0001000000 NO
MAX gradient 0.0390077457 0.0003000000 NO
RMS step 0.0292770022 0.0020000000 NO
MAX step 0.1078160592 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0571 Max(Angles) 3.99
Max(Dihed) 4.04 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 0.024933 -0.0270 1.4186
2. B(N 2,C 1) 1.4427 0.023974 -0.0259 1.4168
3. B(C 3,N 0) 1.4419 0.017376 -0.0184 1.4235
4. B(C 4,C 3) 1.4528 0.010653 -0.0104 1.4423
5. B(C 5,C 4) 1.4001 0.005283 -0.0040 1.3962
6. B(C 5,N 2) 1.4137 0.023790 -0.0232 1.3904
7. B(N 6,C 4) 1.4115 0.029553 -0.0279 1.3836
8. B(C 7,N 6) 1.3881 0.013590 -0.0122 1.3759
9. B(N 8,C 7) 1.3588 0.023066 -0.0190 1.3398
10. B(N 8,C 5) 1.3914 0.031781 -0.0288 1.3626
11. B(C 9,N 2) 1.4768 0.015305 -0.0184 1.4584
12. B(O 10,C 1) 1.2235 0.002695 -0.0013 1.2222
13. B(O 11,C 3) 1.2221 -0.012584 0.0062 1.2283
14. B(C 12,N 6) 1.3889 -0.039008 0.0347 1.4236
15. B(H 13,C 12) 1.0781 -0.018304 0.0237 1.1017
16. B(H 14,C 7) 1.0944 -0.000823 0.0011 1.0955
17. B(H 15,C 9) 1.0986 -0.004035 0.0056 1.1042
18. B(H 16,C 9) 1.0979 -0.004225 0.0058 1.1038
19. B(H 17,C 9) 1.0993 -0.006711 0.0093 1.1086
20. B(H 18,C 12) 1.1757 0.031897 -0.0571 1.1186
21. B(H 19,C 12) 1.1312 0.010140 -0.0157 1.1155
22. B(H 20,N 0) 1.0300 0.007570 -0.0092 1.0208
23. A(C 1,N 0,C 3) 121.86 -0.027733 3.99 125.85
24. A(C 3,N 0,H 20) 119.07 0.011813 -1.67 117.39
25. A(C 1,N 0,H 20) 119.07 0.015920 -2.31 116.75
26. A(N 0,C 1,N 2) 120.09 0.017882 -2.44 117.66
27. A(N 0,C 1,O 10) 120.06 -0.009048 1.29 121.35
28. A(N 2,C 1,O 10) 119.68 -0.008995 1.29 120.97
29. A(C 1,N 2,C 9) 119.29 0.010276 -1.12 118.17
30. A(C 5,N 2,C 9) 119.45 0.000446 0.20 119.65
31. A(C 1,N 2,C 5) 115.46 -0.011535 1.84 117.30
32. A(N 0,C 3,C 4) 113.86 0.020160 -2.56 111.30
33. A(C 4,C 3,O 11) 126.18 -0.007141 0.92 127.11
34. A(N 0,C 3,O 11) 119.96 -0.013026 1.64 121.60
35. A(C 3,C 4,N 6) 131.28 0.002765 -0.42 130.86
36. A(C 3,C 4,C 5) 123.27 -0.003211 0.37 123.64
37. A(C 5,C 4,N 6) 105.45 0.000445 0.05 105.50
38. A(N 2,C 5,C 4) 122.56 0.003860 -0.50 122.06
39. A(C 4,C 5,N 8) 109.57 -0.013075 1.70 111.27
40. A(N 2,C 5,N 8) 127.80 0.009224 -1.18 126.62
41. A(C 7,N 6,C 12) 123.29 -0.019488 2.49 125.78
42. A(C 4,N 6,C 12) 128.54 0.003171 -0.42 128.12
43. A(C 4,N 6,C 7) 108.13 0.016347 -2.08 106.05
44. A(N 6,C 7,N 8) 109.45 -0.025102 3.23 112.68
45. A(N 8,C 7,H 14) 124.09 0.007094 -0.78 123.31
46. A(N 6,C 7,H 14) 126.46 0.018009 -2.45 124.01
47. A(C 5,N 8,C 7) 107.40 0.021385 -2.89 104.51
48. A(H 16,C 9,H 17) 108.63 -0.004182 0.56 109.20
49. A(H 15,C 9,H 17) 108.35 -0.001214 0.23 108.57
50. A(N 2,C 9,H 17) 112.16 0.001505 -0.32 111.84
51. A(H 15,C 9,H 16) 108.47 -0.005139 1.00 109.47
52. A(N 2,C 9,H 16) 109.74 0.006545 -1.10 108.64
53. A(N 2,C 9,H 15) 109.41 0.002099 -0.30 109.11
54. A(N 6,C 12,H 18) 110.93 -0.001058 0.34 111.27
55. A(N 6,C 12,H 13) 117.07 0.016009 -2.77 114.30
56. A(H 18,C 12,H 19) 100.73 -0.007104 1.83 102.56
57. A(H 13,C 12,H 19) 107.70 -0.005976 0.48 108.18
58. A(N 6,C 12,H 19) 113.98 0.001988 -0.46 113.52
59. A(H 13,C 12,H 18) 104.82 -0.008085 1.40 106.23
60. D(O 10,C 1,N 0,C 3) -165.59 -0.000638 -0.32 -165.91
61. D(N 2,C 1,N 0,C 3) 19.11 0.002056 -2.39 16.72
62. D(O 10,C 1,N 0,H 20) 14.41 0.001639 -1.97 12.44
63. D(N 2,C 1,N 0,H 20) -160.89 0.004333 -4.04 -164.93
64. D(C 9,N 2,C 1,N 0) -172.57 -0.001686 0.43 -172.13
65. D(C 9,N 2,C 1,O 10) 12.11 0.001007 -1.62 10.49
66. D(C 5,N 2,C 1,O 10) 165.17 -0.000853 0.46 165.62
67. D(C 5,N 2,C 1,N 0) -19.51 -0.003545 2.51 -17.00
68. D(O 11,C 3,N 0,H 20) -8.45 -0.001531 2.21 -6.24
69. D(O 11,C 3,N 0,C 1) 171.55 0.000746 0.56 172.11
70. D(C 4,C 3,N 0,C 1) -9.33 0.000229 1.17 -8.17
71. D(C 4,C 3,N 0,H 20) 170.67 -0.002048 2.81 173.48
72. D(N 6,C 4,C 3,N 0) -178.57 0.001101 -0.77 -179.34
73. D(C 5,C 4,C 3,O 11) -179.42 0.001126 -0.03 -179.45
74. D(C 5,C 4,C 3,N 0) 1.52 0.001719 -0.69 0.84
75. D(N 6,C 4,C 3,O 11) 0.48 0.000508 -0.12 0.37
76. D(N 8,C 5,C 4,N 6) -0.30 -0.000270 0.27 -0.03
77. D(N 2,C 5,C 4,N 6) 176.76 0.000160 0.66 177.42
78. D(N 2,C 5,C 4,C 3) -3.32 -0.000319 0.59 -2.72
79. D(N 8,C 5,N 2,C 9) -18.46 -0.000646 1.18 -17.27
80. D(N 8,C 5,N 2,C 1) -171.47 -0.001591 -0.52 -171.99
81. D(N 8,C 5,C 4,C 3) 179.62 -0.000749 0.21 179.83
82. D(C 4,C 5,N 2,C 9) 165.05 -0.000437 0.63 165.68
83. D(C 4,C 5,N 2,C 1) 12.04 -0.001382 -1.08 10.96
84. D(C 12,N 6,C 4,C 5) 178.19 0.000437 -0.37 177.82
85. D(C 12,N 6,C 4,C 3) -1.72 0.000976 -0.30 -2.02
86. D(C 7,N 6,C 4,C 5) 0.37 -0.000029 -0.13 0.24
87. D(C 7,N 6,C 4,C 3) -179.54 0.000511 -0.06 -179.60
88. D(H 14,C 7,N 6,C 4) 179.96 0.000285 -0.04 179.92
89. D(N 8,C 7,N 6,C 12) -178.28 -0.000456 0.21 -178.06
90. D(N 8,C 7,N 6,C 4) -0.32 0.000526 -0.08 -0.40
91. D(H 14,C 7,N 6,C 12) 2.01 -0.000698 0.25 2.26
92. D(C 5,N 8,C 7,H 14) 179.85 -0.000437 0.21 180.06
93. D(C 5,N 8,C 7,N 6) 0.13 -0.000713 0.25 0.38
94. D(C 7,N 8,C 5,C 4) 0.12 0.000626 -0.33 -0.22
95. D(C 7,N 8,C 5,N 2) -176.75 0.000423 -0.78 -177.52
96. D(H 17,C 9,N 2,C 1) 69.63 -0.001721 1.06 70.70
97. D(H 16,C 9,N 2,C 5) 38.50 0.003491 -1.77 36.73
98. D(H 16,C 9,N 2,C 1) -169.52 -0.001513 0.81 -168.71
99. D(H 15,C 9,N 2,C 5) 157.40 0.002418 -1.39 156.01
100. D(H 15,C 9,N 2,C 1) -50.62 -0.002586 1.19 -49.43
101. D(H 19,C 12,N 6,C 4) -69.26 0.006095 -1.66 -70.93
102. D(H 18,C 12,N 6,C 7) -138.90 -0.000947 0.20 -138.70
103. D(H 18,C 12,N 6,C 4) 43.58 -0.002264 0.57 44.15
104. D(H 13,C 12,N 6,C 7) -18.69 -0.000833 0.31 -18.38
105. D(H 13,C 12,N 6,C 4) 163.79 -0.002150 0.68 164.47
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.633 %)
Internal coordinates : 0.000 s ( 1.327 %)
B/P matrices and projection : 0.001 s (25.306 %)
Hessian update/contruction : 0.000 s (10.020 %)
Making the step : 0.002 s (42.531 %)
Converting the step to Cartesian: 0.000 s ( 2.898 %)
Storing new data : 0.000 s ( 1.592 %)
Checking convergence : 0.000 s ( 1.143 %)
Final printing : 0.001 s (14.551 %)
Total time : 0.005 s
Time for energy+gradient : 41.644 s
Time for complete geometry iter : 41.686 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.523753 0.655851 -0.221237
C 1.684748 -0.753746 -0.223530
N 0.517007 -1.548614 -0.332900
C 0.307057 1.356056 0.015437
C -0.815072 0.451817 0.073565
C -0.700652 -0.932315 -0.067296
N -2.163403 0.693278 0.268389
C -2.778177 -0.537406 0.240582
N -1.915398 -1.541399 0.033418
C 0.647562 -2.991083 -0.162147
O 2.793129 -1.267064 -0.182661
O 0.281454 2.577783 0.140148
C -2.807428 1.940138 0.507566
H -3.899651 1.920659 0.364377
H -3.855975 -0.686912 0.367778
H 1.474377 -3.356769 -0.796070
H -0.296039 -3.470218 -0.475752
H 0.862436 -3.263934 0.890674
H -2.416792 2.736052 -0.174552
H -2.597206 2.362501 1.518439
H 2.363227 1.214212 -0.381028
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.879475 1.239378 -0.418077
1 C 6.0000 0 12.011 3.183713 -1.424374 -0.422411
2 N 7.0000 0 14.007 0.977002 -2.926456 -0.629089
3 C 6.0000 0 12.011 0.580253 2.562575 0.029171
4 C 6.0000 0 12.011 -1.540263 0.853810 0.139018
5 C 6.0000 0 12.011 -1.324040 -1.761820 -0.127171
6 N 7.0000 0 14.007 -4.088240 1.310106 0.507181
7 C 6.0000 0 12.011 -5.249993 -1.015550 0.454634
8 N 7.0000 0 14.007 -3.619577 -2.912822 0.063151
9 C 6.0000 0 12.011 1.223716 -5.652327 -0.306413
10 O 8.0000 0 15.999 5.278248 -2.394405 -0.345178
11 O 8.0000 0 15.999 0.531870 4.871303 0.264840
12 C 6.0000 0 12.011 -5.305270 3.666330 0.959160
13 H 1.0000 0 1.008 -7.369272 3.629520 0.688573
14 H 1.0000 0 1.008 -7.286736 -1.298076 0.695000
15 H 1.0000 0 1.008 2.786169 -6.343373 -1.504353
16 H 1.0000 0 1.008 -0.559433 -6.557762 -0.899042
17 H 1.0000 0 1.008 1.629769 -6.167941 1.683130
18 H 1.0000 0 1.008 -4.567074 5.170388 -0.329855
19 H 1.0000 0 1.008 -4.908009 4.464480 2.869434
20 H 1.0000 0 1.008 4.465852 2.294528 -0.720038
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.418763212064 0.00000000 0.00000000
N 2 1 0 1.416826031567 117.64511694 0.00000000
C 1 2 3 1.423604959584 125.86858333 16.72060460
C 4 1 2 1.442289983647 111.30142650 351.86180699
C 3 2 1 1.390346531313 117.28369072 342.97605443
N 5 4 1 1.383567115127 130.87906071 180.66044211
C 7 5 4 1.375973854385 106.04987246 180.40845741
N 8 7 5 1.339890575624 112.68209196 359.60610082
C 3 2 1 1.458395654103 118.16896321 187.84027828
O 2 1 3 1.222158834130 121.34255483 177.34992405
O 4 1 2 1.228341967103 121.59407616 172.13048628
C 7 5 4 1.423598157526 128.12526892 357.99696404
H 13 7 5 1.101741249147 114.27791385 164.46143757
H 8 7 5 1.095526867121 124.00563453 179.92147983
H 10 3 2 1.104176914584 109.10991048 310.55572603
H 10 3 2 1.103767980382 108.63598521 191.27676461
H 10 3 2 1.108625253970 111.83708812 70.69165030
H 13 7 5 1.118641752423 111.26873580 44.15505367
H 13 7 5 1.115548638065 113.49083468 289.09873032
H 1 2 3 1.020792420624 116.73604164 195.09256965
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.681073919684 0.00000000 0.00000000
N 2 1 0 2.677413179072 117.64511694 0.00000000
C 1 2 3 2.690223496505 125.86858333 16.72060460
C 4 1 2 2.725533074791 111.30142650 351.86180699
C 3 2 1 2.627374175430 117.28369072 342.97605443
N 5 4 1 2.614562935490 130.87906071 180.66044211
C 7 5 4 2.600213752224 106.04987246 180.40845741
N 8 7 5 2.532026237352 112.68209196 359.60610082
C 3 2 1 2.755968381156 118.16896321 187.84027828
O 2 1 3 2.309545488658 121.34255483 177.34992405
O 4 1 2 2.321229916626 121.59407616 172.13048628
C 7 5 4 2.690210642479 128.12526892 357.99696404
H 13 7 5 2.081989231332 114.27791385 164.46143757
H 8 7 5 2.070245751212 124.00563453 179.92147983
H 10 3 2 2.086591971962 109.10991048 310.55572603
H 10 3 2 2.085819198314 108.63598521 191.27676461
H 10 3 2 2.094998115153 111.83708812 70.69165030
H 13 7 5 2.113926554049 111.26873580 44.15505367
H 13 7 5 2.108081415012 113.49083468 289.09873032
H 1 2 3 1.929018114562 116.73604164 195.09256965
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4599
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11777
la=0 lb=0: 1345 shell pairs
la=1 lb=0: 1653 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 601 shell pairs
la=2 lb=1: 386 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.65
MB left = 4086.35
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.412093944468 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.242e-04
Time for diagonalization ... 0.007 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.003 sec
Total time needed ... 0.010 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 ... 103866
Total number of batches ... 1634
Average number of points per batch ... 63
Average number of grid points per atom ... 4946
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8785532102133402 0.00e+00 3.55e-04 6.07e-03 1.22e-02 0.700 1.8
2 -639.8798910102791524 -1.34e-03 3.04e-04 5.27e-03 9.08e-03 0.700 1.6
***Turning on AO-DIIS***
3 -639.8808512120124306 -9.60e-04 2.20e-04 3.78e-03 6.25e-03 0.700 1.7
4 -639.8815106606364225 -6.59e-04 5.40e-04 1.13e-02 4.37e-03 0.000 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8830493376060531 -1.54e-03 3.83e-05 1.19e-03 1.05e-03 1.8
*** Restarting incremental Fock matrix formation ***
6 -639.8830507420814229 -1.40e-06 7.27e-05 2.64e-03 3.40e-04 2.0
7 -639.8830301313009841 2.06e-05 5.68e-05 1.99e-03 1.08e-03 1.4
8 -639.8830533818088497 -2.33e-05 2.39e-05 6.39e-04 9.90e-05 1.5
9 -639.8830518998436219 1.48e-06 1.65e-05 4.86e-04 2.23e-04 1.6
10 -639.8830538389499907 -1.94e-06 9.76e-06 2.71e-04 4.97e-05 1.5
11 -639.8830535391296053 3.00e-07 6.77e-06 1.85e-04 1.01e-04 1.5
12 -639.8830538962768060 -3.57e-07 2.39e-06 7.25e-05 1.13e-05 1.4
13 -639.8830538764891571 1.98e-08 1.60e-06 4.92e-05 2.43e-05 1.3
14 -639.8830539050788957 -2.86e-08 7.41e-07 2.00e-05 3.78e-06 1.2
15 -639.8830539017085357 3.37e-09 4.91e-07 1.24e-05 7.02e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88305390283358 Eh -17412.10311 eV
Components:
Nuclear Repulsion : 805.41209394446810 Eh 21916.37728 eV
Electronic Energy : -1445.29514784730168 Eh -39328.48039 eV
One Electron Energy: -2468.77128716510015 Eh -67178.68202 eV
Two Electron Energy: 1023.47613931779847 Eh 27850.20163 eV
Virial components:
Potential Energy : -1273.67295165381938 Eh -34658.40301 eV
Kinetic Energy : 633.78989775098592 Eh 17246.29990 eV
Virial Ratio : 2.00961384233714
DFT components:
N(Alpha) : 47.000017406273 electrons
N(Beta) : 47.000017406273 electrons
N(Total) : 94.000034812545 electrons
E(X) : -81.770025613505 Eh
E(C) : -3.206455006892 Eh
E(XC) : -84.976480620397 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.3704e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2355e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9116e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0490e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.0160e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.8391e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 24 sec
Finished LeanSCF after 24.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025469802
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.908523704626
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000348665 0.000232554 -0.000040783
2 C : 0.000411654 -0.000076736 -0.000040312
3 N : 0.000211783 -0.000337326 -0.000097256
4 C : 0.000258715 0.000410830 -0.000011270
5 C : -0.000229568 0.000072119 0.000014308
6 C : -0.000402842 -0.000105258 0.000021994
7 N : -0.000350208 0.000020807 0.000038741
8 C : -0.000146485 -0.000105233 0.000002020
9 N : -0.000408952 -0.000298029 -0.000004982
10 C : 0.000122350 -0.000528748 -0.000011572
11 O : 0.000443307 -0.000094174 -0.000018598
12 O : 0.000234908 0.000475231 0.000005170
13 C : -0.000393378 0.000373498 0.000092878
14 H : -0.000079741 0.000075069 0.000011376
15 H : -0.000097858 -0.000056376 0.000006903
16 H : 0.000033369 -0.000094648 -0.000017659
17 H : 0.000015195 -0.000127172 -0.000017918
18 H : 0.000036960 -0.000125730 0.000035944
19 H : -0.000083078 0.000096604 -0.000000728
20 H : -0.000087991 0.000088759 0.000058399
21 H : 0.000163195 0.000103961 -0.000026655
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 ... 0.0016222323
RMS gradient ... 0.0002043821
MAX gradient ... 0.0005287478
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.026152000 0.017184849 -0.000509967
2 C : -0.009804953 0.001720692 0.007266653
3 N : 0.003079431 -0.013109881 -0.015049423
4 C : -0.007648555 -0.006167142 0.002226798
5 C : -0.004595048 0.000872649 -0.000616835
6 C : 0.003792330 0.002323813 0.005651889
7 N : 0.010938979 0.018591033 -0.000043670
8 C : -0.015966452 0.003881627 0.002560250
9 N : 0.000356877 -0.001307161 -0.000360537
10 C : -0.001789750 0.001332019 0.005611296
11 O : -0.002411031 -0.000262617 0.001401872
12 O : 0.000393741 -0.003723072 0.001044728
13 C : -0.003984329 -0.038539128 -0.001157700
14 H : 0.002077166 0.009047908 0.000254150
15 H : 0.001779337 -0.004073923 -0.000556332
16 H : -0.001154912 -0.000734663 -0.000658552
17 H : 0.001468890 -0.001527650 -0.000611961
18 H : -0.000340494 -0.000411894 -0.001047120
19 H : -0.000041646 0.007658776 -0.000549131
20 H : 0.000394619 0.006779172 -0.000104642
21 H : -0.002696198 0.000464594 -0.004751765
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000705380 -0.0000108259 -0.0000543644
Norm of the Cartesian gradient ... 0.0653486348
RMS gradient ... 0.0082331541
MAX gradient ... 0.0385391283
-------
TIMINGS
-------
Total SCF gradient time .... 11.509 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.413 sec ( 3.6%)
RI-J Coulomb gradient .... 2.122 sec ( 18.4%)
XC gradient .... 8.943 sec ( 77.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.908523705 Eh
Current gradient norm .... 0.065348635 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 .... 0.945650178
Lowest eigenvalues of augmented Hessian:
-0.008590397 0.014120131 0.016775558 0.016873436 0.017233433
Length of the computed step .... 0.343875261
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013120
iter: 5 x= -0.007294 g= 18.435986 f(x)= 0.114509
iter: 10 x= -0.013752 g= 4.244299 f(x)= 0.000000
The output lambda is .... -0.013752 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0292770022
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0339964524 RMS(Int)= 0.0292711979
Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000061
done
Storing new coordinates .... done
The predicted energy change is .... -0.004648365
Previously predicted energy change .... -0.017151246
Actually observed energy change .... -0.020809767
Ratio of predicted to observed change .... 1.213309364
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0208097674 0.0000050000 NO
RMS gradient 0.0039282342 0.0001000000 NO
MAX gradient 0.0145502244 0.0003000000 NO
RMS step 0.0292770022 0.0020000000 NO
MAX step 0.1068182699 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0192 Max(Angles) 3.41
Max(Dihed) 6.12 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) 1.4188 0.008526 -0.0154 1.4033
2. B(N 2,C 1) 1.4168 0.007073 -0.0132 1.4036
3. B(C 3,N 0) 1.4236 0.006086 -0.0106 1.4130
4. B(C 4,C 3) 1.4423 0.001494 -0.0028 1.4395
5. B(C 5,C 4) 1.3960 0.000594 -0.0008 1.3952
6. B(C 5,N 2) 1.3903 0.003729 -0.0073 1.3831
7. B(N 6,C 4) 1.3836 0.000686 -0.0029 1.3807
8. B(C 7,N 6) 1.3760 0.005820 -0.0087 1.3673
9. B(N 8,C 7) 1.3399 0.004026 -0.0065 1.3334
10. B(N 8,C 5) 1.3626 0.003561 -0.0069 1.3558
11. B(C 9,N 2) 1.4584 0.001549 -0.0040 1.4544
12. B(O 10,C 1) 1.2222 -0.002029 0.0013 1.2235
13. B(O 11,C 3) 1.2283 -0.003605 0.0031 1.2315
14. B(C 12,N 6) 1.4236 -0.012744 0.0192 1.4428
15. B(H 13,C 12) 1.1017 -0.002252 0.0058 1.1076
16. B(H 14,C 7) 1.0955 -0.001259 0.0026 1.0982
17. B(H 15,C 9) 1.1042 -0.000243 0.0008 1.1050
18. B(H 16,C 9) 1.1038 -0.000419 0.0012 1.1050
19. B(H 17,C 9) 1.1086 -0.000960 0.0026 1.1112
20. B(H 18,C 12) 1.1186 0.005769 -0.0184 1.1003
21. B(H 19,C 12) 1.1155 0.002547 -0.0068 1.1088
22. B(H 20,N 0) 1.0208 -0.001219 0.0016 1.0224
23. A(C 1,N 0,C 3) 125.87 -0.014550 3.41 129.28
24. A(C 3,N 0,H 20) 117.38 0.005928 -1.37 116.00
25. A(C 1,N 0,H 20) 116.74 0.008654 -2.05 114.69
26. A(N 0,C 1,N 2) 117.65 0.009519 -2.06 115.58
27. A(N 0,C 1,O 10) 121.34 -0.003391 0.82 122.16
28. A(N 2,C 1,O 10) 120.96 -0.006173 1.32 122.27
29. A(C 1,N 2,C 9) 118.17 0.004249 -0.28 117.88
30. A(C 5,N 2,C 9) 119.63 -0.000505 0.73 120.37
31. A(C 1,N 2,C 5) 117.28 -0.004789 1.69 118.97
32. A(N 0,C 3,C 4) 111.30 0.008191 -1.65 109.65
33. A(C 4,C 3,O 11) 127.10 -0.003949 0.77 127.87
34. A(N 0,C 3,O 11) 121.59 -0.004242 0.88 122.48
35. A(C 3,C 4,N 6) 130.88 -0.001197 0.15 131.03
36. A(C 3,C 4,C 5) 123.63 0.000202 -0.02 123.61
37. A(C 5,C 4,N 6) 105.49 0.000995 -0.14 105.35
38. A(N 2,C 5,C 4) 122.04 0.000915 -0.23 121.82
39. A(C 4,C 5,N 8) 111.26 -0.001382 0.43 111.70
40. A(N 2,C 5,N 8) 126.64 0.000464 -0.18 126.46
41. A(C 7,N 6,C 12) 125.78 -0.006989 1.50 127.28
42. A(C 4,N 6,C 12) 128.13 0.004688 -0.92 127.21
43. A(C 4,N 6,C 7) 106.05 0.002325 -0.59 105.46
44. A(N 6,C 7,N 8) 112.68 -0.004976 1.12 113.80
45. A(N 8,C 7,H 14) 123.31 -0.001964 0.49 123.80
46. A(N 6,C 7,H 14) 124.01 0.006940 -1.61 122.39
47. A(C 5,N 8,C 7) 104.51 0.003039 -0.83 103.68
48. A(H 16,C 9,H 17) 109.19 -0.001423 0.27 109.46
49. A(H 15,C 9,H 17) 108.58 0.000273 -0.14 108.44
50. A(N 2,C 9,H 17) 111.84 0.000801 -0.31 111.52
51. A(H 15,C 9,H 16) 109.47 -0.002162 0.82 110.29
52. A(N 2,C 9,H 16) 108.64 0.001943 -0.51 108.12
53. A(N 2,C 9,H 15) 109.11 0.000484 -0.09 109.02
54. A(N 6,C 12,H 18) 111.27 0.002056 -0.28 110.99
55. A(N 6,C 12,H 13) 114.28 0.011180 -3.06 111.21
56. A(H 18,C 12,H 19) 102.55 -0.007738 2.81 105.37
57. A(H 13,C 12,H 19) 108.14 -0.004930 0.68 108.82
58. A(N 6,C 12,H 19) 113.49 0.003951 -1.12 112.37
59. A(H 13,C 12,H 18) 106.23 -0.007307 2.03 108.26
60. D(O 10,C 1,N 0,C 3) -165.93 0.000499 -2.47 -168.40
61. D(N 2,C 1,N 0,C 3) 16.72 0.001739 -3.72 13.00
62. D(O 10,C 1,N 0,H 20) 12.44 0.002026 -4.87 7.58
63. D(N 2,C 1,N 0,H 20) -164.91 0.003266 -6.12 -171.03
64. D(C 9,N 2,C 1,N 0) -172.16 -0.000182 -0.73 -172.89
65. D(C 9,N 2,C 1,O 10) 10.48 0.000978 -1.96 8.52
66. D(C 5,N 2,C 1,O 10) 165.62 -0.001663 2.92 168.54
67. D(C 5,N 2,C 1,N 0) -17.02 -0.002823 4.15 -12.87
68. D(O 11,C 3,N 0,H 20) -6.23 -0.001659 3.98 -2.25
69. D(O 11,C 3,N 0,C 1) 172.13 -0.000087 1.58 173.71
70. D(C 4,C 3,N 0,C 1) -8.14 -0.000177 1.50 -6.63
71. D(C 4,C 3,N 0,H 20) 173.50 -0.001750 3.91 177.41
72. D(N 6,C 4,C 3,N 0) -179.34 0.000448 -0.31 -179.65
73. D(C 5,C 4,C 3,O 11) -179.43 0.000712 -0.48 -179.91
74. D(C 5,C 4,C 3,N 0) 0.86 0.000807 -0.40 0.46
75. D(N 6,C 4,C 3,O 11) 0.37 0.000353 -0.40 -0.02
76. D(N 8,C 5,C 4,N 6) -0.02 -0.000024 0.09 0.07
77. D(N 2,C 5,C 4,N 6) 177.44 -0.000100 0.72 178.16
78. D(N 2,C 5,C 4,C 3) -2.72 -0.000385 0.79 -1.92
79. D(N 8,C 5,N 2,C 9) -17.27 -0.001447 3.11 -14.16
80. D(N 8,C 5,N 2,C 1) -172.03 0.000032 -1.51 -173.54
81. D(N 8,C 5,C 4,C 3) 179.82 -0.000310 0.16 179.98
82. D(C 4,C 5,N 2,C 9) 165.68 -0.001314 2.35 168.02
83. D(C 4,C 5,N 2,C 1) 10.92 0.000165 -2.27 8.65
84. D(C 12,N 6,C 4,C 5) 177.83 0.000270 -0.27 177.56
85. D(C 12,N 6,C 4,C 3) -2.00 0.000581 -0.35 -2.35
86. D(C 7,N 6,C 4,C 5) 0.24 -0.000142 -0.08 0.16
87. D(C 7,N 6,C 4,C 3) -179.59 0.000169 -0.16 -179.75
88. D(H 14,C 7,N 6,C 4) 179.92 0.000240 -0.02 179.90
89. D(N 8,C 7,N 6,C 12) -178.06 -0.000458 0.29 -177.77
90. D(N 8,C 7,N 6,C 4) -0.39 0.000298 0.04 -0.36
91. D(H 14,C 7,N 6,C 12) 2.26 -0.000516 0.23 2.49
92. D(C 5,N 8,C 7,H 14) -179.94 -0.000214 0.06 -179.88
93. D(C 5,N 8,C 7,N 6) 0.37 -0.000305 0.02 0.39
94. D(C 7,N 8,C 5,C 4) -0.21 0.000181 -0.06 -0.27
95. D(C 7,N 8,C 5,N 2) -177.52 0.000251 -0.74 -178.26
96. D(H 17,C 9,N 2,C 1) 70.69 -0.001029 2.01 72.70
97. D(H 16,C 9,N 2,C 5) 36.74 0.002745 -3.51 33.23
98. D(H 16,C 9,N 2,C 1) -168.72 -0.001009 1.79 -166.93
99. D(H 15,C 9,N 2,C 5) 156.02 0.001555 -2.87 153.15
100. D(H 15,C 9,N 2,C 1) -49.44 -0.002199 2.44 -47.00
101. D(H 19,C 12,N 6,C 4) -70.90 0.004421 -2.12 -73.02
102. D(H 18,C 12,N 6,C 7) -138.70 -0.000701 0.27 -138.43
103. D(H 18,C 12,N 6,C 4) 44.16 -0.001474 0.55 44.70
104. D(H 13,C 12,N 6,C 7) -18.40 -0.000737 0.50 -17.90
105. D(H 13,C 12,N 6,C 4) 164.46 -0.001510 0.78 165.24
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.413 %)
Internal coordinates : 0.000 s ( 0.520 %)
B/P matrices and projection : 0.003 s (51.522 %)
Hessian update/contruction : 0.000 s ( 6.119 %)
Making the step : 0.002 s (27.520 %)
Converting the step to Cartesian: 0.000 s ( 2.004 %)
Storing new data : 0.000 s ( 1.346 %)
Checking convergence : 0.000 s ( 0.903 %)
Final printing : 0.001 s ( 9.653 %)
Total time : 0.007 s
Time for energy+gradient : 37.736 s
Time for complete geometry iter : 37.770 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.488661 0.624987 -0.210169
C 1.684185 -0.764609 -0.233593
N 0.515067 -1.539142 -0.293209
C 0.300365 1.357478 0.009354
C -0.819061 0.454916 0.074865
C -0.702670 -0.929337 -0.052369
N -2.165834 0.692606 0.264371
C -2.759795 -0.538834 0.242903
N -1.906416 -1.544885 0.048373
C 0.650131 -2.981384 -0.162896
O 2.800451 -1.265479 -0.230660
O 0.289499 2.584474 0.113529
C -2.802702 1.966075 0.497574
H -3.898375 1.896814 0.351125
H -3.842238 -0.672139 0.371304
H 1.467635 -3.327610 -0.820838
H -0.306693 -3.444657 -0.464341
H 0.890667 -3.275559 0.881293
H -2.411534 2.733311 -0.187216
H -2.604942 2.354209 1.517193
H 2.342559 1.177651 -0.313392
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.813162 1.181055 -0.397162
1 C 6.0000 0 12.011 3.182649 -1.444902 -0.441426
2 N 7.0000 0 14.007 0.973336 -2.908557 -0.554084
3 C 6.0000 0 12.011 0.567607 2.565262 0.017676
4 C 6.0000 0 12.011 -1.547800 0.859667 0.141474
5 C 6.0000 0 12.011 -1.327853 -1.756193 -0.098962
6 N 7.0000 0 14.007 -4.092833 1.308835 0.499588
7 C 6.0000 0 12.011 -5.215257 -1.018249 0.459021
8 N 7.0000 0 14.007 -3.602605 -2.919410 0.091412
9 C 6.0000 0 12.011 1.228569 -5.633999 -0.307829
10 O 8.0000 0 15.999 5.292086 -2.391408 -0.435885
11 O 8.0000 0 15.999 0.547073 4.883949 0.214538
12 C 6.0000 0 12.011 -5.296338 3.715343 0.940278
13 H 1.0000 0 1.008 -7.366862 3.584459 0.663531
14 H 1.0000 0 1.008 -7.260778 -1.270159 0.701663
15 H 1.0000 0 1.008 2.773427 -6.288272 -1.551159
16 H 1.0000 0 1.008 -0.579566 -6.509459 -0.877477
17 H 1.0000 0 1.008 1.683116 -6.189909 1.665402
18 H 1.0000 0 1.008 -4.557140 5.165209 -0.353787
19 H 1.0000 0 1.008 -4.922627 4.448811 2.867079
20 H 1.0000 0 1.008 4.426794 2.225437 -0.592224
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.403480579233 0.00000000 0.00000000
N 2 1 0 1.403670754642 115.53146565 0.00000000
C 1 2 3 1.413075320079 129.27065159 13.02158527
C 4 1 2 1.439452411132 109.63423155 353.45958168
C 3 2 1 1.383021984790 118.85978470 347.04474681
N 5 4 1 1.380654623019 131.06320667 180.36595821
C 7 5 4 1.367368051818 105.45757363 180.28835874
N 8 7 5 1.333505044692 113.81277751 359.66535986
C 3 2 1 1.454401723534 117.77655545 187.00587515
O 2 1 3 1.223490376330 122.16723184 178.52282067
O 4 1 2 1.231458493710 122.48305276 173.79150676
C 7 5 4 1.442812160769 127.20807234 357.70749856
H 13 7 5 1.107585406391 111.10604930 165.18088487
H 8 7 5 1.098152834340 122.38840466 179.90307893
H 10 3 2 1.105021763642 109.02952272 312.95540485
H 10 3 2 1.104990076323 108.11315389 193.03386736
H 10 3 2 1.111182583120 111.52003395 72.67746030
H 13 7 5 1.100272698649 110.97411230 44.69740240
H 13 7 5 1.108774522749 112.26410558 287.09017705
H 1 2 3 1.022365999726 114.65685729 189.06210780
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.652193929028 0.00000000 0.00000000
N 2 1 0 2.652553308467 115.53146565 0.00000000
C 1 2 3 2.670325361553 129.27065159 13.02158527
C 4 1 2 2.720170839853 109.63423155 353.45958168
C 3 2 1 2.613532788445 118.85978470 347.04474681
N 5 4 1 2.609059123039 131.06320667 180.36595821
C 7 5 4 2.583951142210 105.45757363 180.28835874
N 8 7 5 2.519959332671 113.81277751 359.66535986
C 3 2 1 2.748420946183 117.77655545 187.00587515
O 2 1 3 2.312061738752 122.16723184 178.52282067
O 4 1 2 2.327119298403 122.48305276 173.79150676
C 7 5 4 2.726519846545 127.20807234 357.70749856
H 13 7 5 2.093033088007 111.10604930 165.18088487
H 8 7 5 2.075208110092 122.38840466 179.90307893
H 10 3 2 2.088188505306 109.02952272 312.95540485
H 10 3 2 2.088128624952 108.11315389 193.03386736
H 10 3 2 2.099830766880 111.52003395 72.67746030
H 13 7 5 2.079214073078 110.97411230 44.69740240
H 13 7 5 2.095280192265 112.26410558 287.09017705
H 1 2 3 1.931991748114 114.65685729 189.06210780
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4603
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11801
la=0 lb=0: 1346 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 536 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 387 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.66
MB left = 4086.34
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 807.428995443113 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.090e-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 ... 103834
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
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: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8843769630600491 0.00e+00 2.35e-04 5.58e-03 2.26e-02 0.700 2.0
2 -639.8854576670312326 -1.08e-03 2.10e-04 5.03e-03 1.75e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8862741928353444 -8.17e-04 1.58e-04 3.78e-03 1.27e-02 0.700 1.7
4 -639.8868460626224532 -5.72e-04 3.83e-04 9.07e-03 9.01e-03 0.000 1.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8881835263766789 -1.34e-03 2.10e-05 5.94e-04 3.62e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -639.8881839845055310 -4.58e-07 3.58e-05 1.20e-03 2.03e-04 1.7
7 -639.8881784813950162 5.50e-06 2.72e-05 8.48e-04 5.87e-04 1.5
8 -639.8881848666933365 -6.39e-06 1.31e-05 3.66e-04 6.73e-05 1.6
9 -639.8881843642216154 5.02e-07 9.63e-06 3.18e-04 1.29e-04 1.5
10 -639.8881849787960618 -6.15e-07 5.30e-06 1.52e-04 2.35e-05 1.5
11 -639.8881849108743154 6.79e-08 3.56e-06 9.87e-05 3.66e-05 1.5
12 -639.8881849953538676 -8.45e-08 1.69e-06 5.34e-05 7.94e-06 1.4
13 -639.8881849843080545 1.10e-08 1.14e-06 3.56e-05 1.68e-05 1.2
14 -639.8881849946587863 -1.04e-08 4.05e-07 1.42e-05 1.84e-06 1.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88818499886884 Eh -17412.24274 eV
Components:
Nuclear Repulsion : 807.42899544311263 Eh 21971.25996 eV
Electronic Energy : -1447.31718044198146 Eh -39383.50270 eV
One Electron Energy: -2472.72862976494389 Eh -67286.36679 eV
Two Electron Energy: 1025.41144932296243 Eh 27902.86409 eV
Virial components:
Potential Energy : -1273.80954984094251 Eh -34662.12004 eV
Kinetic Energy : 633.92136484207367 Eh 17249.87730 eV
Virial Ratio : 2.00941255570126
DFT components:
N(Alpha) : 47.000023388304 electrons
N(Beta) : 47.000023388304 electrons
N(Total) : 94.000046776607 electrons
E(X) : -81.802123519600 Eh
E(C) : -3.209298246675 Eh
E(XC) : -85.011421766275 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.0351e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4221e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.0540e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.6235e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8431e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.4897e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 23 sec
Finished LeanSCF after 23.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025531166
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.913716164374
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000336699 0.000226756 -0.000043638
2 C : 0.000401113 -0.000082705 -0.000042319
3 N : 0.000211910 -0.000327886 -0.000085080
4 C : 0.000254715 0.000408306 -0.000012850
5 C : -0.000322548 0.000009934 0.000022312
6 C : -0.000643710 -0.000023346 0.000063402
7 N : -0.000324503 -0.000012221 0.000032337
8 C : 0.000173762 -0.000095658 -0.000037265
9 N : -0.000407016 -0.000297654 -0.000000162
10 C : 0.000120270 -0.000523953 -0.000013032
11 O : 0.000442518 -0.000092117 -0.000028081
12 O : 0.000237670 0.000476070 -0.000000869
13 C : -0.000396344 0.000368823 0.000091655
14 H : -0.000078473 0.000076041 0.000011025
15 H : -0.000089017 -0.000055357 0.000005878
16 H : 0.000034743 -0.000094898 -0.000018515
17 H : 0.000014716 -0.000128000 -0.000017520
18 H : 0.000036810 -0.000125709 0.000035435
19 H : -0.000081539 0.000099995 -0.000003186
20 H : -0.000087944 0.000090701 0.000059097
21 H : 0.000166169 0.000102876 -0.000018625
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 ... 0.0016956403
RMS gradient ... 0.0002136306
MAX gradient ... 0.0006437105
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.004617376 0.000418532 0.000612936
2 C : -0.003929665 0.001861367 0.003715896
3 N : -0.000021039 -0.001684246 -0.010359770
4 C : -0.000792623 -0.004754880 0.001044257
5 C : -0.003135461 -0.002307202 -0.000777124
6 C : -0.003919057 0.000213187 0.004710897
7 N : 0.006348731 0.005959697 -0.000525066
8 C : 0.003568779 0.002016785 -0.000131175
9 N : 0.001264049 0.000790596 -0.000408582
10 C : 0.000200298 0.003313241 0.004008070
11 O : -0.000785739 -0.000415248 0.001528399
12 O : -0.000916497 0.001242630 0.001015234
13 C : 0.003704173 -0.010353447 -0.002682517
14 H : -0.001423149 0.003945596 -0.000249083
15 H : 0.000366806 -0.002173554 -0.000168179
16 H : -0.000216649 -0.000251250 -0.000667625
17 H : -0.000053445 -0.000164892 -0.000867486
18 H : 0.000234691 -0.000272828 0.000475574
19 H : -0.003045134 -0.000384989 0.004404254
20 H : -0.000487690 0.003090587 -0.001733871
21 H : -0.001578755 -0.000089681 -0.002945041
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000828456 0.0000133395 -0.0001676387
Norm of the Cartesian gradient ... 0.0240104027
RMS gradient ... 0.0030250264
MAX gradient ... 0.0103597701
-------
TIMINGS
-------
Total SCF gradient time .... 11.524 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.424 sec ( 3.7%)
RI-J Coulomb gradient .... 2.132 sec ( 18.5%)
XC gradient .... 8.934 sec ( 77.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.913716164 Eh
Current gradient norm .... 0.024010403 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 .... 0.955888179
Lowest eigenvalues of augmented Hessian:
-0.002578231 0.014120112 0.016547510 0.016823830 0.016940638
Length of the computed step .... 0.307285744
The final length of the internal step .... 0.307285744
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0299880180
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0362269484 RMS(Int)= 0.8623896404
Iter 5: RMS(Cart)= 0.0000000072 RMS(Int)= 0.0000000059
done
Storing new coordinates .... done
The predicted energy change is .... -0.001410839
Previously predicted energy change .... -0.004648365
Actually observed energy change .... -0.005192460
Ratio of predicted to observed change .... 1.117050757
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0051924597 0.0000050000 NO
RMS gradient 0.0016505568 0.0001000000 NO
MAX gradient 0.0050544043 0.0003000000 NO
RMS step 0.0299880180 0.0020000000 NO
MAX step 0.1132332491 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0089 Max(Angles) 1.96
Max(Dihed) 6.49 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) 1.4035 -0.001771 -0.0010 1.4025
2. B(N 2,C 1) 1.4037 -0.001492 -0.0017 1.4020
3. B(C 3,N 0) 1.4131 -0.000436 -0.0016 1.4115
4. B(C 4,C 3) 1.4395 -0.002225 0.0021 1.4415
5. B(C 5,C 4) 1.3950 -0.002103 0.0017 1.3966
6. B(C 5,N 2) 1.3830 -0.001491 -0.0014 1.3817
7. B(N 6,C 4) 1.3807 -0.005054 0.0042 1.3849
8. B(C 7,N 6) 1.3674 -0.000022 -0.0022 1.3652
9. B(N 8,C 7) 1.3335 -0.002350 0.0003 1.3338
10. B(N 8,C 5) 1.3557 -0.004709 0.0028 1.3586
11. B(C 9,N 2) 1.4544 -0.002326 0.0020 1.4564
12. B(O 10,C 1) 1.2235 -0.000543 0.0005 1.2239
13. B(O 11,C 3) 1.2315 0.001333 0.0000 1.2315
14. B(C 12,N 6) 1.4428 -0.002760 0.0089 1.4517
15. B(H 13,C 12) 1.1076 0.001195 0.0004 1.1080
16. B(H 14,C 7) 1.0982 -0.000117 0.0007 1.0988
17. B(H 15,C 9) 1.1050 0.000317 -0.0001 1.1049
18. B(H 16,C 9) 1.1050 0.000351 -0.0001 1.1049
19. B(H 17,C 9) 1.1112 0.000569 -0.0001 1.1111
20. B(H 18,C 12) 1.1003 -0.004094 0.0041 1.1044
21. B(H 19,C 12) 1.1088 -0.000600 -0.0008 1.1080
22. B(H 20,N 0) 1.0224 -0.001069 0.0013 1.0237
23. A(C 1,N 0,C 3) 129.27 -0.002977 1.58 130.85
24. A(C 3,N 0,H 20) 115.97 0.001007 -0.63 115.33
25. A(C 1,N 0,H 20) 114.66 0.001994 -0.99 113.66
26. A(N 0,C 1,N 2) 115.53 0.001804 -0.76 114.77
27. A(N 0,C 1,O 10) 122.17 -0.000144 0.23 122.40
28. A(N 2,C 1,O 10) 122.28 -0.001666 0.56 122.85
29. A(C 1,N 2,C 9) 117.78 -0.000210 0.64 118.41
30. A(C 5,N 2,C 9) 120.23 -0.000314 0.86 121.08
31. A(C 1,N 2,C 5) 118.86 -0.000178 1.02 119.88
32. A(N 0,C 3,C 4) 109.63 0.001323 -0.52 109.11
33. A(C 4,C 3,O 11) 127.88 -0.001846 0.43 128.31
34. A(N 0,C 3,O 11) 122.48 0.000522 0.10 122.58
35. A(C 3,C 4,N 6) 131.06 -0.001463 0.26 131.33
36. A(C 3,C 4,C 5) 123.58 0.000622 -0.08 123.51
37. A(C 5,C 4,N 6) 105.35 0.000841 -0.18 105.17
38. A(N 2,C 5,C 4) 121.80 -0.000888 0.01 121.81
39. A(C 4,C 5,N 8) 111.70 0.001463 -0.02 111.68
40. A(N 2,C 5,N 8) 126.48 -0.000580 0.03 126.51
41. A(C 7,N 6,C 12) 127.28 -0.001408 0.67 127.95
42. A(C 4,N 6,C 12) 127.21 0.003473 -0.80 126.41
43. A(C 4,N 6,C 7) 105.46 -0.002057 0.12 105.58
44. A(N 6,C 7,N 8) 113.81 0.001725 0.06 113.88
45. A(N 8,C 7,H 14) 123.80 -0.003154 0.68 124.48
46. A(N 6,C 7,H 14) 122.39 0.001430 -0.74 121.65
47. A(C 5,N 8,C 7) 103.68 -0.001971 0.02 103.70
48. A(H 16,C 9,H 17) 109.44 -0.000024 0.00 109.44
49. A(H 15,C 9,H 17) 108.45 0.000390 -0.18 108.27
50. A(N 2,C 9,H 17) 111.52 0.000468 -0.25 111.27
51. A(H 15,C 9,H 16) 110.29 -0.000569 0.50 110.79
52. A(N 2,C 9,H 16) 108.11 -0.000353 -0.04 108.07
53. A(N 2,C 9,H 15) 109.03 0.000074 -0.02 109.01
54. A(N 6,C 12,H 18) 110.97 0.002648 -0.57 110.41
55. A(N 6,C 12,H 13) 111.11 0.004667 -1.84 109.26
56. A(H 18,C 12,H 19) 105.36 -0.004492 1.96 107.31
57. A(H 13,C 12,H 19) 108.66 -0.002556 0.49 109.15
58. A(N 6,C 12,H 19) 112.26 0.002832 -0.94 111.32
59. A(H 13,C 12,H 18) 108.24 -0.003895 1.41 109.65
60. D(O 10,C 1,N 0,C 3) -168.46 0.000992 -3.89 -172.35
61. D(N 2,C 1,N 0,C 3) 13.02 0.001291 -4.60 8.42
62. D(O 10,C 1,N 0,H 20) 7.58 0.001508 -5.78 1.81
63. D(N 2,C 1,N 0,H 20) -170.94 0.001807 -6.49 -177.43
64. D(C 9,N 2,C 1,N 0) -172.99 0.000553 -1.49 -174.49
65. D(C 9,N 2,C 1,O 10) 8.48 0.000827 -2.19 6.29
66. D(C 5,N 2,C 1,O 10) 168.52 -0.001388 3.92 172.45
67. D(C 5,N 2,C 1,N 0) -12.96 -0.001663 4.62 -8.33
68. D(O 11,C 3,N 0,H 20) -2.21 -0.001004 3.79 1.58
69. D(O 11,C 3,N 0,C 1) 173.79 -0.000453 1.88 175.67
70. D(C 4,C 3,N 0,C 1) -6.54 -0.000521 2.26 -4.28
71. D(C 4,C 3,N 0,H 20) 177.46 -0.001072 4.17 181.63
72. D(N 6,C 4,C 3,N 0) -179.63 0.000027 -0.23 -179.86
73. D(C 5,C 4,C 3,O 11) -179.83 0.000117 -0.05 -179.88
74. D(C 5,C 4,C 3,N 0) 0.52 0.000179 -0.45 0.07
75. D(N 6,C 4,C 3,O 11) 0.01 -0.000035 0.18 0.19
76. D(N 8,C 5,C 4,N 6) 0.06 -0.000000 0.07 0.13
77. D(N 2,C 5,C 4,N 6) 178.20 -0.000152 0.59 178.79
78. D(N 2,C 5,C 4,C 3) -1.92 -0.000273 0.77 -1.16
79. D(N 8,C 5,N 2,C 9) -14.14 -0.001527 4.04 -10.10
80. D(N 8,C 5,N 2,C 1) -173.68 0.000722 -2.09 -175.77
81. D(N 8,C 5,C 4,C 3) 179.94 -0.000122 0.25 180.18
82. D(C 4,C 5,N 2,C 9) 168.01 -0.001390 3.43 171.44
83. D(C 4,C 5,N 2,C 1) 8.47 0.000859 -2.70 5.77
84. D(C 12,N 6,C 4,C 5) 177.57 0.000066 -0.08 177.49
85. D(C 12,N 6,C 4,C 3) -2.29 0.000197 -0.27 -2.57
86. D(C 7,N 6,C 4,C 5) 0.15 -0.000027 -0.12 0.03
87. D(C 7,N 6,C 4,C 3) -179.71 0.000103 -0.32 -180.03
88. D(H 14,C 7,N 6,C 4) 179.90 0.000057 0.10 180.00
89. D(N 8,C 7,N 6,C 12) -177.75 -0.000218 0.15 -177.60
90. D(N 8,C 7,N 6,C 4) -0.33 0.000042 0.14 -0.20
91. D(H 14,C 7,N 6,C 12) 2.49 -0.000204 0.11 2.59
92. D(C 5,N 8,C 7,H 14) -179.88 -0.000046 -0.06 -179.94
93. D(C 5,N 8,C 7,N 6) 0.36 -0.000044 -0.10 0.27
94. D(C 7,N 8,C 5,C 4) -0.25 0.000028 0.02 -0.24
95. D(C 7,N 8,C 5,N 2) -178.28 0.000192 -0.54 -178.82
96. D(H 17,C 9,N 2,C 1) 72.68 -0.000555 2.39 75.07
97. D(H 16,C 9,N 2,C 5) 33.28 0.001690 -4.12 29.15
98. D(H 16,C 9,N 2,C 1) -166.97 -0.000529 2.21 -164.75
99. D(H 15,C 9,N 2,C 5) 153.20 0.000840 -3.56 149.64
100. D(H 15,C 9,N 2,C 1) -47.04 -0.001379 2.78 -44.26
101. D(H 19,C 12,N 6,C 4) -72.91 0.001582 -1.19 -74.10
102. D(H 18,C 12,N 6,C 7) -138.43 -0.000348 0.33 -138.10
103. D(H 18,C 12,N 6,C 4) 44.70 -0.000489 0.31 45.01
104. D(H 13,C 12,N 6,C 7) -17.95 -0.000355 0.43 -17.52
105. D(H 13,C 12,N 6,C 4) 165.18 -0.000496 0.41 165.59
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.465 %)
Internal coordinates : 0.000 s ( 0.588 %)
B/P matrices and projection : 0.004 s (58.563 %)
Hessian update/contruction : 0.000 s ( 6.689 %)
Making the step : 0.001 s (17.064 %)
Converting the step to Cartesian: 0.000 s ( 2.679 %)
Storing new data : 0.000 s ( 0.867 %)
Checking convergence : 0.000 s ( 1.068 %)
Final printing : 0.001 s (11.985 %)
Total time : 0.006 s
Time for energy+gradient : 36.223 s
Time for complete geometry iter : 36.262 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.479050 0.618632 -0.195608
C 1.690702 -0.766829 -0.240990
N 0.519958 -1.538246 -0.243091
C 0.297818 1.364210 0.004958
C -0.821794 0.459617 0.082361
C -0.700776 -0.927707 -0.026612
N -2.174672 0.692200 0.265431
C -2.763150 -0.539588 0.255310
N -1.906029 -1.545967 0.077754
C 0.651932 -2.986771 -0.168414
O 2.810447 -1.258432 -0.291312
O 0.295012 2.592597 0.092144
C -2.805780 1.981408 0.482492
H -3.899217 1.881265 0.333946
H -3.847912 -0.661359 0.381266
H 1.453325 -3.311228 -0.856448
H -0.316584 -3.434328 -0.455637
H 0.920557 -3.314620 0.858681
H -2.402991 2.730361 -0.222104
H -2.612830 2.355795 1.507331
H 2.341893 1.167877 -0.238256
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.794999 1.169044 -0.369646
1 C 6.0000 0 12.011 3.194963 -1.449096 -0.455406
2 N 7.0000 0 14.007 0.982577 -2.906863 -0.459376
3 C 6.0000 0 12.011 0.562795 2.577982 0.009368
4 C 6.0000 0 12.011 -1.552965 0.868550 0.155640
5 C 6.0000 0 12.011 -1.324276 -1.753112 -0.050289
6 N 7.0000 0 14.007 -4.109535 1.308068 0.501592
7 C 6.0000 0 12.011 -5.221596 -1.019673 0.482466
8 N 7.0000 0 14.007 -3.601872 -2.921455 0.146934
9 C 6.0000 0 12.011 1.231973 -5.644179 -0.318257
10 O 8.0000 0 15.999 5.310974 -2.378093 -0.550500
11 O 8.0000 0 15.999 0.557492 4.899297 0.174127
12 C 6.0000 0 12.011 -5.302157 3.744319 0.911779
13 H 1.0000 0 1.008 -7.368453 3.555075 0.631066
14 H 1.0000 0 1.008 -7.271500 -1.249786 0.720488
15 H 1.0000 0 1.008 2.746386 -6.257314 -1.618452
16 H 1.0000 0 1.008 -0.598258 -6.489940 -0.861029
17 H 1.0000 0 1.008 1.739601 -6.263723 1.622671
18 H 1.0000 0 1.008 -4.540995 5.159635 -0.419715
19 H 1.0000 0 1.008 -4.937533 4.451807 2.848443
20 H 1.0000 0 1.008 4.425537 2.206967 -0.450239
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.402268203094 0.00000000 0.00000000
N 2 1 0 1.402045246985 114.68486074 0.00000000
C 1 2 3 1.411177233623 130.76405449 8.43898150
C 4 1 2 1.441461237794 109.04005870 355.82513799
C 3 2 1 1.381959590328 119.62332169 351.57067268
N 5 4 1 1.384878710410 131.33624725 180.17348351
C 7 5 4 1.365177606047 105.58021222 180.01210617
N 8 7 5 1.333784802112 113.87740327 359.82652446
C 3 2 1 1.456440627741 118.13014133 185.38085135
O 2 1 3 1.223942475399 122.42927232 179.14432512
O 4 1 2 1.231480388218 122.61423402 175.77508735
C 7 5 4 1.451713158795 126.41279128 357.47832346
H 13 7 5 1.108015768112 109.19013606 165.55597864
H 8 7 5 1.098818893978 121.64739865 180.00463555
H 10 3 2 1.104940102182 109.01645561 315.70471402
H 10 3 2 1.104911348360 108.06544500 195.21971021
H 10 3 2 1.111110955192 111.27004268 75.05399170
H 13 7 5 1.104366880113 110.38372663 44.99183829
H 13 7 5 1.108011221771 111.26359171 285.97249132
H 1 2 3 1.023712600731 113.67364198 182.66485914
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.649902870153 0.00000000 0.00000000
N 2 1 0 2.649481544167 114.68486074 0.00000000
C 1 2 3 2.666738497972 130.76405449 8.43898150
C 4 1 2 2.723966972094 109.04005870 355.82513799
C 3 2 1 2.611525153865 119.62332169 351.57067268
N 5 4 1 2.617041491374 131.33624725 180.17348351
C 7 5 4 2.579811799590 105.58021222 180.01210617
N 8 7 5 2.520487997578 113.87740327 359.82652446
C 3 2 1 2.752273916747 118.13014133 185.38085135
O 2 1 3 2.312916082177 122.42927232 179.14432512
O 4 1 2 2.327160673026 122.61423402 175.77508735
C 7 5 4 2.743340295132 126.41279128 357.47832346
H 13 7 5 2.093846353799 109.19013606 165.55597864
H 8 7 5 2.076466780397 121.64739865 180.00463555
H 10 3 2 2.088034187511 109.01645561 315.70471402
H 10 3 2 2.087979850662 108.06544500 195.21971021
H 10 3 2 2.099695409713 111.27004268 75.05399170
H 13 7 5 2.086950954786 110.38372663 44.99183829
H 13 7 5 2.093837762459 111.26359171 285.97249132
H 1 2 3 1.934536455227 113.67364198 182.66485914
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4599
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11792
la=0 lb=0: 1344 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 536 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 385 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.65
MB left = 4086.35
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.560532532994 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.141e-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 ... 0.008 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 ... 103838
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8858068794687597 0.00e+00 2.02e-04 6.48e-03 2.94e-02 0.700 2.0
2 -639.8869583587010084 -1.15e-03 1.87e-04 6.32e-03 2.28e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8878385469596424 -8.80e-04 1.43e-04 4.92e-03 1.65e-02 0.700 1.7
4 -639.8884586250275106 -6.20e-04 3.52e-04 1.20e-02 1.17e-02 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8899075405350914 -1.45e-03 2.47e-05 6.96e-04 5.01e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -639.8899073109920437 2.30e-07 6.14e-05 2.04e-03 2.12e-04 1.8
7 -639.8898936599670151 1.37e-05 4.82e-05 1.67e-03 7.17e-04 1.6
8 -639.8899089266288911 -1.53e-05 8.86e-06 2.83e-04 5.47e-05 1.7
9 -639.8899085787376180 3.48e-07 6.55e-06 2.32e-04 1.68e-04 1.5
10 -639.8899089739257988 -3.95e-07 2.90e-06 1.19e-04 1.24e-05 1.5
11 -639.8899089508967108 2.30e-08 1.93e-06 7.94e-05 2.70e-05 1.3
12 -639.8899089824880093 -3.16e-08 7.58e-07 2.84e-05 3.33e-06 1.2
13 -639.8899089770046658 5.48e-09 5.54e-07 1.80e-05 7.84e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.88990898450891 Eh -17412.28965 eV
Components:
Nuclear Repulsion : 806.56053253299444 Eh 21947.62789 eV
Electronic Energy : -1446.45044151750335 Eh -39359.91753 eV
One Electron Energy: -2471.00686105798241 Eh -67239.51508 eV
Two Electron Energy: 1024.55641954047906 Eh 27879.59755 eV
Virial components:
Potential Energy : -1273.77031403879118 Eh -34661.05238 eV
Kinetic Energy : 633.88040505428216 Eh 17248.76273 eV
Virial Ratio : 2.00948050118336
DFT components:
N(Alpha) : 47.000025811360 electrons
N(Beta) : 47.000025811360 electrons
N(Total) : 94.000051622720 electrons
E(X) : -81.793368196621 Eh
E(C) : -3.208697806920 Eh
E(XC) : -85.002066003541 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4833e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8019e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5431e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 5.0069e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.8387e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1774e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 21 sec
Finished LeanSCF after 21.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025496021
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.915405005961
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.5 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 9.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000332862 0.000224429 -0.000045781
2 C : 0.000407639 -0.000081934 -0.000046065
3 N : 0.000214140 -0.000326323 -0.000070927
4 C : 0.000254965 0.000409827 -0.000014527
5 C : -0.000295738 0.000023129 0.000023188
6 C : -0.000589715 -0.000042571 0.000056680
7 N : -0.000334754 -0.000002975 0.000034978
8 C : 0.000099965 -0.000098599 -0.000024844
9 N : -0.000406966 -0.000300641 0.000008316
10 C : 0.000120829 -0.000526989 -0.000017491
11 O : 0.000441018 -0.000088444 -0.000040101
12 O : 0.000238801 0.000475255 -0.000006344
13 C : -0.000395937 0.000370705 0.000085856
14 H : -0.000077730 0.000076462 0.000009992
15 H : -0.000090656 -0.000055507 0.000006302
16 H : 0.000034679 -0.000095089 -0.000019734
17 H : 0.000014794 -0.000128089 -0.000017393
18 H : 0.000035572 -0.000125146 0.000033962
19 H : -0.000081987 0.000099388 -0.000003511
20 H : -0.000088111 0.000091709 0.000057521
21 H : 0.000166331 0.000101400 -0.000010076
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 ... 0.0016685310
RMS gradient ... 0.0002102151
MAX gradient ... 0.0005897153
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.003326791 -0.003235261 -0.000356956
2 C : 0.000323706 0.001102298 0.001863070
3 N : -0.000490986 0.002176617 -0.006264930
4 C : 0.002040637 -0.001730702 -0.000188170
5 C : 0.000140676 -0.001828704 -0.000559023
6 C : -0.002946075 -0.000297773 0.002781957
7 N : 0.000458241 0.000727759 0.000241758
8 C : 0.004151146 0.001046690 -0.000415389
9 N : -0.000094288 0.000132706 -0.000193104
10 C : 0.000486352 0.001106900 0.002518376
11 O : 0.000734263 -0.000427534 0.000669960
12 O : -0.000834238 0.001937843 0.000700230
13 C : 0.002802714 -0.001451141 -0.000196067
14 H : -0.001371320 0.000451703 -0.000181692
15 H : -0.000128867 -0.000711305 -0.000030170
16 H : -0.000030747 -0.000071437 -0.000221443
17 H : -0.000295223 0.000142313 -0.000569386
18 H : 0.000388051 -0.000174056 0.000452011
19 H : -0.001027254 0.000516359 0.001100060
20 H : -0.000503377 0.000743935 -0.000733929
21 H : -0.000476620 -0.000157210 -0.000417162
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000824933 0.0000562668 -0.0001875325
Norm of the Cartesian gradient ... 0.0122128439
RMS gradient ... 0.0015386737
MAX gradient ... 0.0062649305
-------
TIMINGS
-------
Total SCF gradient time .... 11.715 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.455 sec ( 3.9%)
RI-J Coulomb gradient .... 2.156 sec ( 18.4%)
XC gradient .... 9.073 sec ( 77.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.915405006 Eh
Current gradient norm .... 0.012212844 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 .... 0.977552451
Lowest eigenvalues of augmented Hessian:
-0.000776094 0.012863798 0.014120641 0.016839938 0.017184887
Length of the computed step .... 0.215530333
The final length of the internal step .... 0.215530333
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0210336068
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0314610546 RMS(Int)= 1.2255236054
done
Storing new coordinates .... done
The predicted energy change is .... -0.000406073
Previously predicted energy change .... -0.001410839
Actually observed energy change .... -0.001688842
Ratio of predicted to observed change .... 1.197047369
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0016888416 0.0000050000 NO
RMS gradient 0.0008557220 0.0001000000 NO
MAX gradient 0.0025140904 0.0003000000 NO
RMS step 0.0210336068 0.0020000000 NO
MAX step 0.0630038951 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0029 Max(Angles) 0.82
Max(Dihed) 3.61 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) 1.4023 -0.002514 0.0029 1.4052
2. B(N 2,C 1) 1.4020 -0.001395 0.0006 1.4026
3. B(C 3,N 0) 1.4112 -0.001653 0.0020 1.4131
4. B(C 4,C 3) 1.4415 -0.001244 0.0019 1.4434
5. B(C 5,C 4) 1.3968 -0.001185 0.0013 1.3982
6. B(C 5,N 2) 1.3820 -0.000394 -0.0010 1.3809
7. B(N 6,C 4) 1.3849 -0.001711 0.0021 1.3870
8. B(C 7,N 6) 1.3652 -0.000866 0.0002 1.3654
9. B(N 8,C 7) 1.3338 -0.001483 0.0011 1.3349
10. B(N 8,C 5) 1.3586 -0.002218 0.0023 1.3609
11. B(C 9,N 2) 1.4564 -0.000840 0.0011 1.4576
12. B(O 10,C 1) 1.2239 0.000816 -0.0005 1.2234
13. B(O 11,C 3) 1.2315 0.001985 -0.0011 1.2303
14. B(C 12,N 6) 1.4517 0.000270 0.0028 1.4545
15. B(H 13,C 12) 1.1080 0.001338 -0.0016 1.1064
16. B(H 14,C 7) 1.0988 0.000202 -0.0002 1.0986
17. B(H 15,C 9) 1.1049 0.000138 -0.0001 1.1048
18. B(H 16,C 9) 1.1049 0.000348 -0.0005 1.1044
19. B(H 17,C 9) 1.1111 0.000562 -0.0008 1.1103
20. B(H 18,C 12) 1.1044 -0.000728 0.0001 1.1045
21. B(H 19,C 12) 1.1080 -0.000516 0.0004 1.1084
22. B(H 20,N 0) 1.0237 -0.000468 0.0008 1.0245
23. A(C 1,N 0,C 3) 130.76 0.001648 0.24 131.00
24. A(C 3,N 0,H 20) 115.34 -0.000926 -0.08 115.26
25. A(C 1,N 0,H 20) 113.67 -0.000739 -0.22 113.46
26. A(N 0,C 1,N 2) 114.68 -0.001292 -0.02 114.66
27. A(N 0,C 1,O 10) 122.43 0.000743 -0.05 122.38
28. A(N 2,C 1,O 10) 122.88 0.000550 0.05 122.93
29. A(C 1,N 2,C 9) 118.13 -0.000985 0.75 118.88
30. A(C 5,N 2,C 9) 120.76 -0.000303 0.69 121.44
31. A(C 1,N 2,C 5) 119.62 0.000979 0.42 120.04
32. A(N 0,C 3,C 4) 109.04 -0.000754 0.01 109.05
33. A(C 4,C 3,O 11) 128.35 -0.000664 0.19 128.53
34. A(N 0,C 3,O 11) 122.61 0.001418 -0.22 122.40
35. A(C 3,C 4,N 6) 131.34 -0.000717 0.20 131.53
36. A(C 3,C 4,C 5) 123.49 0.000408 -0.09 123.40
37. A(C 5,C 4,N 6) 105.17 0.000309 -0.11 105.06
38. A(N 2,C 5,C 4) 121.84 -0.001083 0.11 121.95
39. A(C 4,C 5,N 8) 111.66 0.000897 -0.08 111.58
40. A(N 2,C 5,N 8) 126.49 0.000185 -0.02 126.46
41. A(C 7,N 6,C 12) 127.95 0.000107 0.22 128.17
42. A(C 4,N 6,C 12) 126.41 0.001399 -0.44 125.97
43. A(C 4,N 6,C 7) 105.58 -0.001506 0.22 105.80
44. A(N 6,C 7,N 8) 113.88 0.001776 -0.20 113.68
45. A(N 8,C 7,H 14) 124.47 -0.001611 0.44 124.92
46. A(N 6,C 7,H 14) 121.65 -0.000165 -0.24 121.41
47. A(C 5,N 8,C 7) 103.71 -0.001476 0.17 103.88
48. A(H 16,C 9,H 17) 109.43 0.000249 -0.10 109.33
49. A(H 15,C 9,H 17) 108.28 0.000126 -0.08 108.19
50. A(N 2,C 9,H 17) 111.27 0.000246 -0.16 111.11
51. A(H 15,C 9,H 16) 110.79 -0.000084 0.25 111.04
52. A(N 2,C 9,H 16) 108.07 -0.000583 0.10 108.16
53. A(N 2,C 9,H 15) 109.02 0.000048 0.00 109.02
54. A(N 6,C 12,H 18) 110.38 0.001740 -0.55 109.83
55. A(N 6,C 12,H 13) 109.19 0.000237 -0.59 108.60
56. A(H 18,C 12,H 19) 107.30 -0.001326 0.82 108.12
57. A(H 13,C 12,H 19) 109.05 -0.000780 0.27 109.32
58. A(N 6,C 12,H 19) 111.26 0.001072 -0.51 110.75
59. A(H 13,C 12,H 18) 109.61 -0.001020 0.60 110.22
60. D(O 10,C 1,N 0,C 3) -172.42 0.000709 -3.28 -175.70
61. D(N 2,C 1,N 0,C 3) 8.44 0.000608 -3.12 5.32
62. D(O 10,C 1,N 0,H 20) 1.81 0.000409 -2.62 -0.81
63. D(N 2,C 1,N 0,H 20) -177.34 0.000307 -2.45 -179.79
64. D(C 9,N 2,C 1,N 0) -174.62 0.000706 -2.12 -176.74
65. D(C 9,N 2,C 1,O 10) 6.24 0.000603 -1.96 4.28
66. D(C 5,N 2,C 1,O 10) 172.43 -0.000855 3.56 175.99
67. D(C 5,N 2,C 1,N 0) -8.43 -0.000751 3.40 -5.03
68. D(O 11,C 3,N 0,H 20) 1.63 -0.000207 1.55 3.18
69. D(O 11,C 3,N 0,C 1) 175.78 -0.000500 2.20 177.98
70. D(C 4,C 3,N 0,C 1) -4.17 -0.000221 1.21 -2.97
71. D(C 4,C 3,N 0,H 20) -178.32 0.000072 0.56 -177.77
72. D(N 6,C 4,C 3,N 0) -179.83 -0.000277 0.77 -179.05
73. D(C 5,C 4,C 3,O 11) -179.79 0.000152 -0.81 -180.60
74. D(C 5,C 4,C 3,N 0) 0.16 -0.000146 0.26 0.42
75. D(N 6,C 4,C 3,O 11) 0.23 0.000021 -0.30 -0.07
76. D(N 8,C 5,C 4,N 6) 0.13 0.000062 -0.24 -0.11
77. D(N 2,C 5,C 4,N 6) 178.83 0.000004 -0.01 178.82
78. D(N 2,C 5,C 4,C 3) -1.16 -0.000097 0.39 -0.77
79. D(N 8,C 5,N 2,C 9) -10.08 -0.000998 3.61 -6.47
80. D(N 8,C 5,N 2,C 1) -175.90 0.000587 -2.01 -177.92
81. D(N 8,C 5,C 4,C 3) -179.86 -0.000040 0.16 -179.70
82. D(C 4,C 5,N 2,C 9) 171.41 -0.000938 3.35 174.76
83. D(C 4,C 5,N 2,C 1) 5.59 0.000647 -2.27 3.32
84. D(C 12,N 6,C 4,C 5) 177.49 -0.000086 0.23 177.72
85. D(C 12,N 6,C 4,C 3) -2.52 0.000027 -0.21 -2.74
86. D(C 7,N 6,C 4,C 5) 0.02 -0.000051 0.22 0.24
87. D(C 7,N 6,C 4,C 3) -179.99 0.000062 -0.23 -180.21
88. D(H 14,C 7,N 6,C 4) -180.00 0.000014 -0.04 -180.04
89. D(N 8,C 7,N 6,C 12) -177.59 0.000019 -0.11 -177.70
90. D(N 8,C 7,N 6,C 4) -0.17 0.000026 -0.12 -0.29
91. D(H 14,C 7,N 6,C 12) 2.59 0.000007 -0.03 2.56
92. D(C 5,N 8,C 7,H 14) -179.94 0.000025 -0.10 -180.04
93. D(C 5,N 8,C 7,N 6) 0.24 0.000010 -0.03 0.22
94. D(C 7,N 8,C 5,C 4) -0.22 -0.000041 0.17 -0.06
95. D(C 7,N 8,C 5,N 2) -178.86 0.000038 -0.08 -178.93
96. D(H 17,C 9,N 2,C 1) 75.05 -0.000410 2.18 77.24
97. D(H 16,C 9,N 2,C 5) 29.19 0.000963 -3.55 25.64
98. D(H 16,C 9,N 2,C 1) -164.78 -0.000329 2.02 -162.76
99. D(H 15,C 9,N 2,C 5) 149.68 0.000544 -3.19 146.49
100. D(H 15,C 9,N 2,C 1) -44.30 -0.000747 2.38 -41.91
101. D(H 19,C 12,N 6,C 4) -74.03 -0.000123 -0.18 -74.20
102. D(H 18,C 12,N 6,C 7) -138.10 -0.000031 0.17 -137.93
103. D(H 18,C 12,N 6,C 4) 44.99 0.000039 0.16 45.15
104. D(H 13,C 12,N 6,C 7) -17.54 -0.000055 0.17 -17.37
105. D(H 13,C 12,N 6,C 4) 165.56 0.000015 0.16 165.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.819 %)
Internal coordinates : 0.000 s ( 1.004 %)
B/P matrices and projection : 0.001 s (36.212 %)
Hessian update/contruction : 0.000 s (10.248 %)
Making the step : 0.001 s (26.466 %)
Converting the step to Cartesian: 0.000 s ( 3.988 %)
Storing new data : 0.000 s ( 1.241 %)
Checking convergence : 0.000 s ( 1.690 %)
Final printing : 0.001 s (18.251 %)
Total time : 0.004 s
Time for energy+gradient : 34.789 s
Time for complete geometry iter : 34.823 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.480970 0.621312 -0.175899
C 1.694399 -0.765993 -0.235895
N 0.525305 -1.539998 -0.192748
C 0.298188 1.368763 0.019570
C -0.821921 0.462328 0.101965
C -0.696557 -0.927225 0.006273
N -2.179620 0.691177 0.269365
C -2.767248 -0.541217 0.269287
N -1.903922 -1.546693 0.109600
C 0.651236 -2.992044 -0.177225
O 2.811873 -1.253499 -0.337652
O 0.296721 2.597561 0.081034
C -2.809811 1.987516 0.464154
H -3.899599 1.877050 0.308359
H -3.853253 -0.657649 0.387558
H 1.436833 -3.292944 -0.893453
H -0.325840 -3.425300 -0.455237
H 0.942107 -3.357449 0.830051
H -2.394049 2.717702 -0.252721
H -2.622237 2.365409 1.489113
H 2.345384 1.170079 -0.212300
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.798627 1.174110 -0.332400
1 C 6.0000 0 12.011 3.201951 -1.447517 -0.445776
2 N 7.0000 0 14.007 0.992682 -2.910175 -0.364241
3 C 6.0000 0 12.011 0.563494 2.586587 0.036982
4 C 6.0000 0 12.011 -1.553206 0.873673 0.192686
5 C 6.0000 0 12.011 -1.316301 -1.752201 0.011854
6 N 7.0000 0 14.007 -4.118885 1.306136 0.509026
7 C 6.0000 0 12.011 -5.229341 -1.022752 0.508878
8 N 7.0000 0 14.007 -3.597890 -2.922825 0.207115
9 C 6.0000 0 12.011 1.230657 -5.654145 -0.334907
10 O 8.0000 0 15.999 5.313669 -2.368769 -0.638070
11 O 8.0000 0 15.999 0.560721 4.908679 0.153132
12 C 6.0000 0 12.011 -5.309772 3.755861 0.877123
13 H 1.0000 0 1.008 -7.369174 3.547110 0.582715
14 H 1.0000 0 1.008 -7.281593 -1.242777 0.732379
15 H 1.0000 0 1.008 2.715222 -6.222762 -1.688382
16 H 1.0000 0 1.008 -0.615749 -6.472878 -0.860273
17 H 1.0000 0 1.008 1.780324 -6.344659 1.568570
18 H 1.0000 0 1.008 -4.524097 5.135712 -0.477574
19 H 1.0000 0 1.008 -4.955310 4.469975 2.814016
20 H 1.0000 0 1.008 4.432134 2.211128 -0.401188
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.404908347165 0.00000000 0.00000000
N 2 1 0 1.402757398699 114.64124181 0.00000000
C 1 2 3 1.412749747759 130.96078453 5.34605513
C 4 1 2 1.443280203218 108.98822380 357.05894909
C 3 2 1 1.381319973046 119.79332385 354.96506281
N 5 4 1 1.386990068975 131.52614883 180.92592461
C 7 5 4 1.365321512213 105.80508557 179.79206386
N 8 7 5 1.334845621262 113.67574463 359.70267304
C 3 2 1 1.457579621028 118.55493988 183.23968751
O 2 1 3 1.223422660467 122.39799174 178.96689900
O 4 1 2 1.230335260601 122.43376604 177.98286952
C 7 5 4 1.454501831780 125.96830092 357.26794128
H 13 7 5 1.106396631188 108.59770060 165.72798471
H 8 7 5 1.098613703851 121.40686966 179.95844588
H 10 3 2 1.104847251944 109.01643426 318.09276632
H 10 3 2 1.104390435167 108.16139692 197.24615088
H 10 3 2 1.110284722439 111.10976542 77.23896730
H 13 7 5 1.104508400574 109.82785018 45.15015796
H 13 7 5 1.108390331938 110.75563552 285.78983737
H 1 2 3 1.024539818166 113.52939732 180.22496249
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.654892019402 0.00000000 0.00000000
N 2 1 0 2.650827315874 114.64124181 0.00000000
C 1 2 3 2.669710119030 130.96078453 5.34605513
C 4 1 2 2.727404318593 108.98822380 357.05894909
C 3 2 1 2.610316452373 119.79332385 354.96506281
N 5 4 1 2.621031380831 131.52614883 180.92592461
C 7 5 4 2.580083742835 105.80508557 179.79206386
N 8 7 5 2.522492655250 113.67574463 359.70267304
C 3 2 1 2.754426302128 118.55493988 183.23968751
O 2 1 3 2.311933774315 122.39799174 178.96689900
O 4 1 2 2.324996695443 122.43376604 177.98286952
C 7 5 4 2.748610123351 125.96830092 357.26794128
H 13 7 5 2.090786628439 108.59770060 165.72798471
H 8 7 5 2.076079027251 121.40686966 179.95844588
H 10 3 2 2.087858725989 109.01643426 318.09276632
H 10 3 2 2.086995467387 108.16139692 197.24615088
H 10 3 2 2.098134056086 111.10976542 77.23896730
H 13 7 5 2.087218389700 109.82785018 45.15015796
H 13 7 5 2.094554176848 110.75563552 285.78983737
H 1 2 3 1.936099669631 113.52939732 180.22496249
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4596
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11778
la=0 lb=0: 1342 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 385 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.65
MB left = 4086.35
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.814784472529 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.185e-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 ... 103841
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8872014495606209 0.00e+00 1.69e-04 6.09e-03 2.66e-02 0.700 2.1
2 -639.8881087298565262 -9.07e-04 1.57e-04 5.93e-03 2.06e-02 0.700 1.6
***Turning on AO-DIIS***
3 -639.8888028281654670 -6.94e-04 1.20e-04 4.61e-03 1.50e-02 0.700 1.6
4 -639.8892922985663745 -4.89e-04 2.93e-04 1.13e-02 1.06e-02 0.000 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8904342434890395 -1.14e-03 1.83e-05 5.83e-04 3.99e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8904341999872258 4.35e-08 4.55e-05 1.67e-03 1.74e-04 2.0
7 -639.8904273837746359 6.82e-06 3.54e-05 1.31e-03 5.80e-04 1.5
8 -639.8904350202304840 -7.64e-06 6.47e-06 2.25e-04 3.88e-05 1.5
9 -639.8904348372058166 1.83e-07 4.75e-06 1.57e-04 1.11e-04 1.4
10 -639.8904350426413430 -2.05e-07 1.74e-06 6.17e-05 6.61e-06 1.2
11 -639.8904350352116808 7.43e-09 1.12e-06 3.48e-05 1.40e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89043504684525 Eh -17412.30396 eV
Components:
Nuclear Repulsion : 805.81478447252869 Eh 21927.33505 eV
Electronic Energy : -1445.70521951937371 Eh -39339.63901 eV
One Electron Energy: -2469.53897847529743 Eh -67199.57196 eV
Two Electron Energy: 1023.83375895592360 Eh 27859.93295 eV
Virial components:
Potential Energy : -1273.73782406330884 Eh -34660.16828 eV
Kinetic Energy : 633.84738901646369 Eh 17247.86432 eV
Virial Ratio : 2.00953391326540
DFT components:
N(Alpha) : 47.000025993458 electrons
N(Beta) : 47.000025993458 electrons
N(Total) : 94.000051986917 electrons
E(X) : -81.786527253212 Eh
E(C) : -3.208112214443 Eh
E(XC) : -84.994639467655 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.4297e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4780e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1243e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.9933e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4027e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3827e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025467735
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.915902781550
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec)
XC gradient ... done ( 9.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000334388 0.000224370 -0.000041889
2 C : 0.000411974 -0.000080401 -0.000048626
3 N : 0.000215995 -0.000327952 -0.000057972
4 C : 0.000255859 0.000411113 -0.000012472
5 C : -0.000264702 0.000041696 0.000024968
6 C : -0.000519975 -0.000065590 0.000049389
7 N : -0.000343778 0.000006023 0.000036963
8 C : 0.000005571 -0.000102926 -0.000009376
9 N : -0.000406161 -0.000302747 0.000016585
10 C : 0.000120666 -0.000528982 -0.000024250
11 O : 0.000439581 -0.000086525 -0.000050433
12 O : 0.000238689 0.000474671 -0.000010127
13 C : -0.000395667 0.000371790 0.000078560
14 H : -0.000078021 0.000076565 0.000008337
15 H : -0.000093354 -0.000055786 0.000006610
16 H : 0.000034683 -0.000095128 -0.000021339
17 H : 0.000014681 -0.000128085 -0.000018035
18 H : 0.000034472 -0.000124566 0.000031956
19 H : -0.000082006 0.000099305 -0.000005212
20 H : -0.000088592 0.000092362 0.000055516
21 H : 0.000165696 0.000100795 -0.000009151
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 ... 0.0016419561
RMS gradient ... 0.0002068670
MAX gradient ... 0.0005289824
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.003465621 -0.001788642 -0.001726762
2 C : 0.001928610 -0.000086454 0.001806171
3 N : -0.000492971 0.001770732 -0.003500020
4 C : 0.001946867 0.000499059 0.002025240
5 C : 0.000927710 -0.000524794 -0.000655129
6 C : -0.000649277 -0.000350762 0.001088755
7 N : -0.001481376 -0.000663102 -0.000053010
8 C : 0.001161635 0.000274112 0.000102627
9 N : -0.000586662 -0.000303726 0.000051321
10 C : 0.000021619 -0.000433284 0.001308787
11 O : 0.000342068 -0.000023026 -0.000246173
12 O : -0.000363700 0.000651845 -0.000569349
13 C : 0.001142245 0.001999590 -0.000274712
14 H : -0.000272433 -0.000703551 -0.000038665
15 H : -0.000110579 -0.000006449 0.000014558
16 H : -0.000035483 -0.000008168 0.000067685
17 H : -0.000031951 0.000108991 -0.000240343
18 H : 0.000271929 0.000024287 0.000051336
19 H : -0.000305317 -0.000256599 0.000218269
20 H : -0.000206704 -0.000255730 0.000048263
21 H : 0.000259391 0.000075671 0.000521150
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000927369 0.0000591846 -0.0002114787
Norm of the Cartesian gradient ... 0.0081544173
RMS gradient ... 0.0010273600
MAX gradient ... 0.0035000196
-------
TIMINGS
-------
Total SCF gradient time .... 11.778 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.417 sec ( 3.5%)
RI-J Coulomb gradient .... 2.146 sec ( 18.2%)
XC gradient .... 9.186 sec ( 78.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.915902782 Eh
Current gradient norm .... 0.008154417 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 .... 0.985135289
Lowest eigenvalues of augmented Hessian:
-0.000330799 0.008300283 0.014120318 0.016896496 0.017262063
Length of the computed step .... 0.174372266
The final length of the internal step .... 0.174372266
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0170169907
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0190949673 RMS(Int)= 1.2243699212
done
Storing new coordinates .... done
The predicted energy change is .... -0.000170429
Previously predicted energy change .... -0.000406073
Actually observed energy change .... -0.000497776
Ratio of predicted to observed change .... 1.225827699
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004977756 0.0000050000 NO
RMS gradient 0.0004138639 0.0001000000 NO
MAX gradient 0.0017010172 0.0003000000 NO
RMS step 0.0170169907 0.0020000000 NO
MAX step 0.0576375162 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0022 Max(Angles) 0.46
Max(Dihed) 3.30 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) 1.4049 -0.000676 0.0022 1.4071
2. B(N 2,C 1) 1.4028 -0.000012 0.0001 1.4029
3. B(C 3,N 0) 1.4127 -0.000837 0.0021 1.4149
4. B(C 4,C 3) 1.4433 0.000140 0.0006 1.4438
5. B(C 5,C 4) 1.3985 0.000003 0.0004 1.3989
6. B(C 5,N 2) 1.3813 0.000360 -0.0010 1.3803
7. B(N 6,C 4) 1.3870 0.000548 0.0001 1.3871
8. B(C 7,N 6) 1.3653 -0.000346 0.0005 1.3658
9. B(N 8,C 7) 1.3348 -0.000158 0.0006 1.3354
10. B(N 8,C 5) 1.3609 0.000191 0.0006 1.3616
11. B(C 9,N 2) 1.4576 0.000336 -0.0001 1.4574
12. B(O 10,C 1) 1.2234 0.000342 -0.0004 1.2230
13. B(O 11,C 3) 1.2303 0.000624 -0.0008 1.2295
14. B(C 12,N 6) 1.4545 0.000534 0.0006 1.4551
15. B(H 13,C 12) 1.1064 0.000346 -0.0012 1.1052
16. B(H 14,C 7) 1.0986 0.000111 -0.0003 1.0983
17. B(H 15,C 9) 1.1048 -0.000065 0.0001 1.1050
18. B(H 16,C 9) 1.1044 0.000044 -0.0003 1.1041
19. B(H 17,C 9) 1.1103 0.000109 -0.0005 1.1098
20. B(H 18,C 12) 1.1045 -0.000428 0.0013 1.1058
21. B(H 19,C 12) 1.1084 -0.000078 0.0003 1.1087
22. B(H 20,N 0) 1.0245 0.000241 -0.0001 1.0244
23. A(C 1,N 0,C 3) 130.96 0.001701 -0.12 130.84
24. A(C 3,N 0,H 20) 115.33 -0.000855 0.11 115.44
25. A(C 1,N 0,H 20) 113.53 -0.000877 0.05 113.58
26. A(N 0,C 1,N 2) 114.64 -0.001256 0.28 114.92
27. A(N 0,C 1,O 10) 122.40 0.000494 -0.09 122.31
28. A(N 2,C 1,O 10) 122.95 0.000758 -0.09 122.86
29. A(C 1,N 2,C 9) 118.55 -0.000447 0.46 119.02
30. A(C 5,N 2,C 9) 121.12 -0.000252 0.41 121.53
31. A(C 1,N 2,C 5) 119.79 0.000609 0.12 119.92
32. A(N 0,C 3,C 4) 108.99 -0.000772 0.20 109.19
33. A(C 4,C 3,O 11) 128.57 0.000046 0.05 128.62
34. A(N 0,C 3,O 11) 122.43 0.000718 -0.22 122.21
35. A(C 3,C 4,N 6) 131.53 -0.000064 0.09 131.62
36. A(C 3,C 4,C 5) 123.41 0.000169 -0.06 123.35
37. A(C 5,C 4,N 6) 105.07 -0.000105 -0.03 105.03
38. A(N 2,C 5,C 4) 122.00 -0.000487 0.11 122.11
39. A(C 4,C 5,N 8) 111.56 0.000151 -0.05 111.51
40. A(N 2,C 5,N 8) 126.42 0.000335 -0.05 126.37
41. A(C 7,N 6,C 12) 128.17 0.000184 0.07 128.24
42. A(C 4,N 6,C 12) 125.97 0.000077 -0.20 125.77
43. A(C 4,N 6,C 7) 105.81 -0.000267 0.14 105.94
44. A(N 6,C 7,N 8) 113.68 0.000539 -0.17 113.51
45. A(N 8,C 7,H 14) 124.92 -0.000267 0.23 125.14
46. A(N 6,C 7,H 14) 121.41 -0.000273 -0.06 121.35
47. A(C 5,N 8,C 7) 103.89 -0.000319 0.12 104.00
48. A(H 16,C 9,H 17) 109.33 0.000199 -0.12 109.21
49. A(H 15,C 9,H 17) 108.19 -0.000024 -0.02 108.18
50. A(N 2,C 9,H 17) 111.11 -0.000004 -0.07 111.04
51. A(H 15,C 9,H 16) 111.04 -0.000018 0.14 111.18
52. A(N 2,C 9,H 16) 108.16 -0.000188 0.07 108.23
53. A(N 2,C 9,H 15) 109.02 0.000035 0.01 109.02
54. A(N 6,C 12,H 18) 109.83 0.000477 -0.36 109.46
55. A(N 6,C 12,H 13) 108.60 -0.001167 0.02 108.62
56. A(H 18,C 12,H 19) 108.13 0.000305 0.18 108.31
57. A(H 13,C 12,H 19) 109.33 0.000122 0.13 109.46
58. A(N 6,C 12,H 19) 110.76 -0.000021 -0.21 110.55
59. A(H 13,C 12,H 18) 110.21 0.000298 0.17 110.38
60. D(O 10,C 1,N 0,C 3) -175.69 0.000277 -2.14 -177.83
61. D(N 2,C 1,N 0,C 3) 5.35 0.000500 -3.30 2.04
62. D(O 10,C 1,N 0,H 20) -0.81 -0.000235 -0.00 -0.81
63. D(N 2,C 1,N 0,H 20) -179.78 -0.000012 -1.17 -180.94
64. D(C 9,N 2,C 1,N 0) -176.76 0.000370 -1.67 -178.43
65. D(C 9,N 2,C 1,O 10) 4.28 0.000598 -2.83 1.45
66. D(C 5,N 2,C 1,O 10) 176.00 -0.000123 1.57 177.58
67. D(C 5,N 2,C 1,N 0) -5.03 -0.000351 2.73 -2.30
68. D(O 11,C 3,N 0,H 20) 3.18 0.000547 -1.70 1.48
69. D(O 11,C 3,N 0,C 1) 177.98 0.000030 0.44 178.42
70. D(C 4,C 3,N 0,C 1) -2.94 -0.000425 2.30 -0.64
71. D(C 4,C 3,N 0,H 20) -177.75 0.000092 0.16 -177.58
72. D(N 6,C 4,C 3,N 0) -179.07 0.000155 -0.63 -179.70
73. D(C 5,C 4,C 3,O 11) 179.41 -0.000304 1.03 180.44
74. D(C 5,C 4,C 3,N 0) 0.41 0.000180 -0.97 -0.56
75. D(N 6,C 4,C 3,O 11) -0.07 -0.000329 1.37 1.30
76. D(N 8,C 5,C 4,N 6) -0.12 -0.000142 0.35 0.23
77. D(N 2,C 5,C 4,N 6) 178.81 -0.000169 0.50 179.31
78. D(N 2,C 5,C 4,C 3) -0.79 -0.000189 0.77 -0.02
79. D(N 8,C 5,N 2,C 9) -6.46 -0.000477 2.97 -3.48
80. D(N 8,C 5,N 2,C 1) -177.97 0.000277 -1.52 -179.48
81. D(N 8,C 5,C 4,C 3) -179.72 -0.000161 0.61 -179.11
82. D(C 4,C 5,N 2,C 9) 174.78 -0.000441 2.79 177.57
83. D(C 4,C 5,N 2,C 1) 3.27 0.000313 -1.70 1.57
84. D(C 12,N 6,C 4,C 5) 177.72 0.000033 -0.16 177.55
85. D(C 12,N 6,C 4,C 3) -2.73 0.000056 -0.46 -3.19
86. D(C 7,N 6,C 4,C 5) 0.24 0.000161 -0.40 -0.16
87. D(C 7,N 6,C 4,C 3) 179.79 0.000184 -0.70 179.10
88. D(H 14,C 7,N 6,C 4) 179.96 -0.000076 0.16 180.11
89. D(N 8,C 7,N 6,C 12) -177.70 -0.000005 0.09 -177.61
90. D(N 8,C 7,N 6,C 4) -0.30 -0.000140 0.31 0.01
91. D(H 14,C 7,N 6,C 12) 2.56 0.000060 -0.06 2.50
92. D(C 5,N 8,C 7,H 14) 179.95 -0.000014 0.06 180.01
93. D(C 5,N 8,C 7,N 6) 0.22 0.000052 -0.08 0.13
94. D(C 7,N 8,C 5,C 4) -0.05 0.000060 -0.17 -0.22
95. D(C 7,N 8,C 5,N 2) -178.93 0.000100 -0.34 -179.27
96. D(H 17,C 9,N 2,C 1) 77.24 -0.000315 1.80 79.03
97. D(H 16,C 9,N 2,C 5) 25.63 0.000465 -2.79 22.84
98. D(H 16,C 9,N 2,C 1) -162.75 -0.000192 1.64 -161.11
99. D(H 15,C 9,N 2,C 5) 146.48 0.000352 -2.58 143.90
100. D(H 15,C 9,N 2,C 1) -41.91 -0.000306 1.85 -40.05
101. D(H 19,C 12,N 6,C 4) -74.21 -0.000453 0.07 -74.14
102. D(H 18,C 12,N 6,C 7) -137.94 0.000048 0.20 -137.74
103. D(H 18,C 12,N 6,C 4) 45.15 0.000216 -0.07 45.08
104. D(H 13,C 12,N 6,C 7) -17.36 -0.000020 0.21 -17.15
105. D(H 13,C 12,N 6,C 4) 165.73 0.000148 -0.06 165.67
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.549 %)
Internal coordinates : 0.000 s ( 0.566 %)
B/P matrices and projection : 0.003 s (59.969 %)
Hessian update/contruction : 0.000 s ( 7.166 %)
Making the step : 0.001 s (16.938 %)
Converting the step to Cartesian: 0.000 s ( 2.006 %)
Storing new data : 0.000 s ( 0.840 %)
Checking convergence : 0.000 s ( 0.943 %)
Final printing : 0.001 s (11.023 %)
Total time : 0.006 s
Time for energy+gradient : 32.444 s
Time for complete geometry iter : 32.476 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.484326 0.624526 -0.161472
C 1.694810 -0.764726 -0.230500
N 0.529278 -1.542037 -0.154539
C 0.295416 1.371468 0.009963
C -0.822960 0.463610 0.107142
C -0.693613 -0.927221 0.026314
N -2.181559 0.689735 0.271694
C -2.769222 -0.543128 0.275924
N -1.901490 -1.547421 0.128087
C 0.650324 -2.994153 -0.183381
O 2.810748 -1.251694 -0.345930
O 0.295794 2.599225 0.075322
C -2.811578 1.988356 0.455769
H -3.900114 1.878073 0.299668
H -3.855514 -0.657914 0.390583
H 1.425031 -3.276480 -0.918932
H -0.332206 -3.417308 -0.456604
H 0.954560 -3.388310 0.808425
H -2.389589 2.708801 -0.269299
H -2.621627 2.371850 1.478502
H 2.348145 1.173634 -0.203536
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.804970 1.180184 -0.305137
1 C 6.0000 0 12.011 3.202726 -1.445123 -0.435582
2 N 7.0000 0 14.007 1.000191 -2.914028 -0.292036
3 C 6.0000 0 12.011 0.558255 2.591698 0.018826
4 C 6.0000 0 12.011 -1.555169 0.876097 0.202469
5 C 6.0000 0 12.011 -1.310738 -1.752194 0.049727
6 N 7.0000 0 14.007 -4.122550 1.303410 0.513427
7 C 6.0000 0 12.011 -5.233072 -1.026364 0.521421
8 N 7.0000 0 14.007 -3.593295 -2.924202 0.242049
9 C 6.0000 0 12.011 1.228934 -5.658128 -0.346539
10 O 8.0000 0 15.999 5.311545 -2.365358 -0.653713
11 O 8.0000 0 15.999 0.558970 4.911823 0.142339
12 C 6.0000 0 12.011 -5.313113 3.757448 0.861278
13 H 1.0000 0 1.008 -7.370148 3.549044 0.566290
14 H 1.0000 0 1.008 -7.285866 -1.243276 0.738096
15 H 1.0000 0 1.008 2.692918 -6.191650 -1.736530
16 H 1.0000 0 1.008 -0.627779 -6.457777 -0.862856
17 H 1.0000 0 1.008 1.803856 -6.402977 1.527702
18 H 1.0000 0 1.008 -4.515669 5.118892 -0.508901
19 H 1.0000 0 1.008 -4.954158 4.482146 2.793964
20 H 1.0000 0 1.008 4.437350 2.217846 -0.384628
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406801664875 0.00000000 0.00000000
N 2 1 0 1.403013285438 114.84522816 0.00000000
C 1 2 3 1.414502947631 130.78144060 2.03813227
C 4 1 2 1.443750000621 109.09857185 359.39476822
C 3 2 1 1.380640640250 119.74838847 357.64749859
N 5 4 1 1.387083864965 131.62094605 180.35001305
C 7 5 4 1.365765956146 105.94141409 179.11678461
N 8 7 5 1.335447201873 113.51075760 0.02423912
C 3 2 1 1.457437129735 118.81213748 181.53979297
O 2 1 3 1.223021095471 122.29985454 180.10039229
O 4 1 2 1.229495506081 122.24203549 178.48997210
C 7 5 4 1.455068549209 125.77415839 356.81810801
H 13 7 5 1.105188185662 108.63466167 165.67403857
H 8 7 5 1.098340973045 121.34714469 180.12364246
H 10 3 2 1.104950174250 109.02515272 319.94464389
H 10 3 2 1.104118147640 108.23058803 198.88684035
H 10 3 2 1.109774062216 111.03599923 79.03374220
H 13 7 5 1.105820375653 109.46776975 45.07611721
H 13 7 5 1.108661971052 110.56268046 285.83772981
H 1 2 3 1.024436631634 113.64994541 179.07561625
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.658469871358 0.00000000 0.00000000
N 2 1 0 2.651310871732 114.84522816 0.00000000
C 1 2 3 2.673023186646 130.78144060 2.03813227
C 4 1 2 2.728292107022 109.09857185 359.39476822
C 3 2 1 2.609032699434 119.74838847 357.64749859
N 5 4 1 2.621208629566 131.62094605 180.35001305
C 7 5 4 2.580923620149 105.94141409 179.11678461
N 8 7 5 2.523629477851 113.51075760 0.02423912
C 3 2 1 2.754157032607 118.81213748 181.53979297
O 2 1 3 2.311174926449 122.29985454 180.10039229
O 4 1 2 2.323409789381 122.24203549 178.48997210
C 7 5 4 2.749681064088 125.77415839 356.81810801
H 13 7 5 2.088502997347 108.63466167 165.67403857
H 8 7 5 2.075563640719 121.34714469 180.12364246
H 10 3 2 2.088053220962 109.02515272 319.94464389
H 10 3 2 2.086480918531 108.23058803 198.88684035
H 10 3 2 2.097169048117 111.03599923 79.03374220
H 13 7 5 2.089697663294 109.46776975 45.07611721
H 13 7 5 2.095067500381 110.56268046 285.83772981
H 1 2 3 1.935904675346 113.64994541 179.07561625
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4592
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11764
la=0 lb=0: 1338 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 385 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.579911536714 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.192e-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 ... 103839
Total number of batches ... 1633
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
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: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8894452445714478 0.00e+00 1.57e-04 3.95e-03 1.17e-02 0.700 2.0
2 -639.8897669839426499 -3.22e-04 1.46e-04 3.53e-03 9.04e-03 0.700 1.6
***Turning on AO-DIIS***
3 -639.8900132293071010 -2.46e-04 1.13e-04 2.62e-03 6.54e-03 0.700 1.6
4 -639.8901869020911590 -1.74e-04 2.77e-04 6.23e-03 4.63e-03 0.000 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8905918570193307 -4.05e-04 1.09e-05 2.89e-04 1.88e-04 1.7
*** Restarting incremental Fock matrix formation ***
6 -639.8905919484703873 -9.15e-08 2.19e-05 7.80e-04 7.57e-05 2.0
7 -639.8905906549902056 1.29e-06 1.62e-05 6.35e-04 2.87e-04 1.5
8 -639.8905921545259616 -1.50e-06 3.92e-06 1.61e-04 2.23e-05 1.4
9 -639.8905920919911523 6.25e-08 2.81e-06 1.15e-04 6.04e-05 1.3
10 -639.8905921631313731 -7.11e-08 9.71e-07 2.87e-05 3.96e-06 1.2
11 -639.8905921624408393 6.91e-10 6.24e-07 2.24e-05 1.12e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89059216457792 Eh -17412.30824 eV
Components:
Nuclear Repulsion : 805.57991153671389 Eh 21920.94383 eV
Electronic Energy : -1445.47050370129182 Eh -39333.25207 eV
One Electron Energy: -2469.08174134626688 Eh -67187.12991 eV
Two Electron Energy: 1023.61123764497518 Eh 27853.87784 eV
Virial components:
Potential Energy : -1273.72574900358086 Eh -34659.83970 eV
Kinetic Energy : 633.83515683900293 Eh 17247.53147 eV
Virial Ratio : 2.00955364381454
DFT components:
N(Alpha) : 47.000025885120 electrons
N(Beta) : 47.000025885120 electrons
N(Total) : 94.000051770241 electrons
E(X) : -81.784264812074 Eh
E(C) : -3.207927422453 Eh
E(XC) : -84.992192234527 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.9053e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2375e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.2366e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8789e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1248e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3791e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025459331
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.916051495128
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 9.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000336159 0.000224722 -0.000037375
2 C : 0.000413212 -0.000079532 -0.000050115
3 N : 0.000217341 -0.000329644 -0.000047185
4 C : 0.000255318 0.000411858 -0.000016810
5 C : -0.000252525 0.000049603 0.000025452
6 C : -0.000489990 -0.000075149 0.000046631
7 N : -0.000347066 0.000009151 0.000037704
8 C : -0.000034792 -0.000104819 -0.000002958
9 N : -0.000405162 -0.000303427 0.000021685
10 C : 0.000120340 -0.000529506 -0.000029459
11 O : 0.000439105 -0.000086068 -0.000052702
12 O : 0.000238148 0.000474611 -0.000012560
13 C : -0.000395036 0.000372487 0.000074960
14 H : -0.000078317 0.000076553 0.000007725
15 H : -0.000094630 -0.000055924 0.000006767
16 H : 0.000034945 -0.000095329 -0.000022513
17 H : 0.000014548 -0.000128169 -0.000018514
18 H : 0.000033751 -0.000123910 0.000030385
19 H : -0.000082068 0.000099002 -0.000005760
20 H : -0.000088809 0.000092650 0.000054716
21 H : 0.000165531 0.000100838 -0.000010073
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 ... 0.0016333176
RMS gradient ... 0.0002057787
MAX gradient ... 0.0005295057
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.001046627 0.000085094 -0.000022687
2 C : 0.001531503 -0.000736292 -0.000873232
3 N : -0.000190365 0.000306202 -0.000535737
4 C : 0.000090454 0.001632008 -0.002276472
5 C : 0.000556619 0.000385473 0.000024146
6 C : 0.000897998 -0.000278774 0.000868110
7 N : -0.001056287 -0.000968465 0.000633141
8 C : -0.000887626 -0.000172699 -0.000148917
9 N : -0.000390380 -0.000258609 -0.000155236
10 C : -0.000366193 -0.000772597 0.000379572
11 O : -0.000273702 0.000280508 0.000497606
12 O : 0.000314005 -0.000645380 0.000985337
13 C : -0.000546007 0.002031327 0.000270775
14 H : 0.000422568 -0.000747787 0.000068978
15 H : -0.000018352 0.000277040 -0.000027173
16 H : -0.000016805 0.000074793 0.000115801
17 H : 0.000149762 0.000032534 -0.000019686
18 H : 0.000070956 0.000128436 -0.000138408
19 H : 0.000404064 -0.000234937 -0.000613948
20 H : 0.000010531 -0.000513384 0.000362833
21 H : 0.000343883 0.000095510 0.000605195
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000984114 0.0000425900 -0.0002142175
Norm of the Cartesian gradient ... 0.0053204687
RMS gradient ... 0.0006703160
MAX gradient ... 0.0022764721
-------
TIMINGS
-------
Total SCF gradient time .... 11.731 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.409 sec ( 3.5%)
RI-J Coulomb gradient .... 2.248 sec ( 19.2%)
XC gradient .... 9.040 sec ( 77.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.916051495 Eh
Current gradient norm .... 0.005320469 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 .... 0.994453956
Lowest eigenvalues of augmented Hessian:
-0.000165358 0.005905968 0.014120830 0.016876877 0.017658414
Length of the computed step .... 0.105759398
The final length of the internal step .... 0.105759398
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0103210604
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0167858887 RMS(Int)= 1.4982596022
done
Storing new coordinates .... done
The predicted energy change is .... -0.000083604
Previously predicted energy change .... -0.000170429
Actually observed energy change .... -0.000148714
Ratio of predicted to observed change .... 0.872585670
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001487136 0.0000050000 NO
RMS gradient 0.0003663216 0.0001000000 NO
MAX gradient 0.0010262715 0.0003000000 NO
RMS step 0.0103210604 0.0020000000 NO
MAX step 0.0336816082 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.24
Max(Dihed) 1.93 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) 1.4068 0.000694 0.0001 1.4069
2. B(N 2,C 1) 1.4030 0.000629 -0.0006 1.4024
3. B(C 3,N 0) 1.4145 0.000095 0.0007 1.4152
4. B(C 4,C 3) 1.4438 0.000660 -0.0005 1.4433
5. B(C 5,C 4) 1.3992 0.000543 -0.0002 1.3989
6. B(C 5,N 2) 1.3806 0.000354 -0.0006 1.3801
7. B(N 6,C 4) 1.3871 0.001003 -0.0009 1.3862
8. B(C 7,N 6) 1.3658 0.000077 0.0002 1.3660
9. B(N 8,C 7) 1.3354 0.000474 -0.0001 1.3354
10. B(N 8,C 5) 1.3616 0.001000 -0.0006 1.3610
11. B(C 9,N 2) 1.4574 0.000512 -0.0007 1.4567
12. B(O 10,C 1) 1.2230 -0.000409 0.0001 1.2231
13. B(O 11,C 3) 1.2295 -0.000591 -0.0001 1.2294
14. B(C 12,N 6) 1.4551 0.000360 -0.0003 1.4547
15. B(H 13,C 12) 1.1052 -0.000350 -0.0001 1.1051
16. B(H 14,C 7) 1.0983 -0.000014 -0.0001 1.0982
17. B(H 15,C 9) 1.1050 -0.000106 0.0002 1.1051
18. B(H 16,C 9) 1.1041 -0.000143 0.0001 1.1042
19. B(H 17,C 9) 1.1098 -0.000151 0.0000 1.1098
20. B(H 18,C 12) 1.1058 0.000402 0.0003 1.1062
21. B(H 19,C 12) 1.1087 0.000159 -0.0001 1.1086
22. B(H 20,N 0) 1.0244 0.000317 -0.0005 1.0239
23. A(C 1,N 0,C 3) 130.78 0.000597 -0.20 130.58
24. A(C 3,N 0,H 20) 115.51 -0.000261 0.13 115.64
25. A(C 1,N 0,H 20) 113.65 -0.000348 0.13 113.78
26. A(N 0,C 1,N 2) 114.85 -0.000416 0.11 114.95
27. A(N 0,C 1,O 10) 122.30 0.000036 -0.07 122.23
28. A(N 2,C 1,O 10) 122.85 0.000380 -0.12 122.74
29. A(C 1,N 2,C 9) 118.81 0.000170 0.20 119.01
30. A(C 5,N 2,C 9) 121.32 -0.000203 0.23 121.55
31. A(C 1,N 2,C 5) 119.75 0.000015 0.04 119.79
32. A(N 0,C 3,C 4) 109.10 -0.000313 0.09 109.19
33. A(C 4,C 3,O 11) 128.65 0.000365 -0.04 128.62
34. A(N 0,C 3,O 11) 122.24 -0.000066 -0.09 122.15
35. A(C 3,C 4,N 6) 131.62 0.000244 0.01 131.63
36. A(C 3,C 4,C 5) 123.34 -0.000019 -0.03 123.31
37. A(C 5,C 4,N 6) 105.04 -0.000223 0.02 105.06
38. A(N 2,C 5,C 4) 122.15 0.000135 0.02 122.17
39. A(C 4,C 5,N 8) 111.50 -0.000252 0.00 111.50
40. A(N 2,C 5,N 8) 126.35 0.000116 -0.02 126.33
41. A(C 7,N 6,C 12) 128.24 0.000094 -0.01 128.23
42. A(C 4,N 6,C 12) 125.77 -0.000538 0.00 125.78
43. A(C 4,N 6,C 7) 105.94 0.000446 -0.00 105.94
44. A(N 6,C 7,N 8) 113.51 -0.000326 -0.03 113.48
45. A(N 8,C 7,H 14) 125.14 0.000447 0.01 125.15
46. A(N 6,C 7,H 14) 121.35 -0.000120 0.01 121.36
47. A(C 5,N 8,C 7) 104.01 0.000354 0.00 104.02
48. A(H 16,C 9,H 17) 109.21 0.000066 -0.08 109.13
49. A(H 15,C 9,H 17) 108.18 0.000010 0.01 108.19
50. A(N 2,C 9,H 17) 111.04 -0.000109 -0.00 111.03
51. A(H 15,C 9,H 16) 111.18 0.000018 0.04 111.22
52. A(N 2,C 9,H 16) 108.23 0.000098 0.01 108.24
53. A(N 2,C 9,H 15) 109.03 -0.000086 0.02 109.05
54. A(N 6,C 12,H 18) 109.47 -0.000541 -0.05 109.41
55. A(N 6,C 12,H 13) 108.63 -0.001026 0.24 108.88
56. A(H 18,C 12,H 19) 108.31 0.000839 -0.17 108.14
57. A(H 13,C 12,H 19) 109.49 0.000444 0.00 109.49
58. A(N 6,C 12,H 19) 110.56 -0.000421 0.01 110.58
59. A(H 13,C 12,H 18) 110.38 0.000715 -0.09 110.30
60. D(O 10,C 1,N 0,C 3) -177.86 0.000253 -1.61 -179.47
61. D(N 2,C 1,N 0,C 3) 2.04 -0.000222 -0.81 1.23
62. D(O 10,C 1,N 0,H 20) -0.82 -0.000072 0.36 -0.46
63. D(N 2,C 1,N 0,H 20) 179.08 -0.000547 1.17 180.24
64. D(C 9,N 2,C 1,N 0) -178.46 0.000270 -1.28 -179.74
65. D(C 9,N 2,C 1,O 10) 1.44 -0.000209 -0.49 0.95
66. D(C 5,N 2,C 1,O 10) 177.55 -0.000508 1.93 179.48
67. D(C 5,N 2,C 1,N 0) -2.35 -0.000029 1.13 -1.22
68. D(O 11,C 3,N 0,H 20) 1.50 -0.000208 -0.29 1.21
69. D(O 11,C 3,N 0,C 1) 178.49 -0.000539 1.70 180.19
70. D(C 4,C 3,N 0,C 1) -0.61 0.000352 0.10 -0.50
71. D(C 4,C 3,N 0,H 20) -177.60 0.000683 -1.89 -179.49
72. D(N 6,C 4,C 3,N 0) -179.65 -0.000463 0.87 -178.78
73. D(C 5,C 4,C 3,O 11) -179.51 0.000712 -1.45 -180.96
74. D(C 5,C 4,C 3,N 0) -0.49 -0.000259 0.26 -0.23
75. D(N 6,C 4,C 3,O 11) 1.33 0.000507 -0.84 0.49
76. D(N 8,C 5,C 4,N 6) 0.24 0.000238 -0.35 -0.10
77. D(N 2,C 5,C 4,N 6) 179.36 0.000223 -0.23 179.13
78. D(N 2,C 5,C 4,C 3) 0.01 0.000062 0.25 0.26
79. D(N 8,C 5,N 2,C 9) -3.48 -0.000202 1.62 -1.86
80. D(N 8,C 5,N 2,C 1) -179.49 0.000089 -0.82 -180.31
81. D(N 8,C 5,C 4,C 3) -179.11 0.000076 0.13 -178.98
82. D(C 4,C 5,N 2,C 9) 177.54 -0.000182 1.48 179.02
83. D(C 4,C 5,N 2,C 1) 1.54 0.000109 -0.97 0.57
84. D(C 12,N 6,C 4,C 5) 177.54 -0.000163 0.24 177.78
85. D(C 12,N 6,C 4,C 3) -3.18 0.000014 -0.29 -3.47
86. D(C 7,N 6,C 4,C 5) -0.16 -0.000235 0.35 0.19
87. D(C 7,N 6,C 4,C 3) 179.12 -0.000057 -0.18 178.94
88. D(H 14,C 7,N 6,C 4) -179.88 0.000095 -0.15 -180.03
89. D(N 8,C 7,N 6,C 12) -177.60 0.000112 -0.12 -177.72
90. D(N 8,C 7,N 6,C 4) 0.02 0.000166 -0.22 -0.19
91. D(H 14,C 7,N 6,C 12) 2.50 0.000041 -0.06 2.44
92. D(C 5,N 8,C 7,H 14) -179.98 0.000055 -0.06 -180.04
93. D(C 5,N 8,C 7,N 6) 0.12 -0.000019 -0.00 0.12
94. D(C 7,N 8,C 5,C 4) -0.23 -0.000140 0.23 0.00
95. D(C 7,N 8,C 5,N 2) -179.30 -0.000125 0.10 -179.20
96. D(H 17,C 9,N 2,C 1) 79.03 -0.000184 0.99 80.03
97. D(H 16,C 9,N 2,C 5) 22.84 0.000188 -1.55 21.29
98. D(H 16,C 9,N 2,C 1) -161.11 -0.000107 0.90 -160.21
99. D(H 15,C 9,N 2,C 5) 143.90 0.000218 -1.48 142.42
100. D(H 15,C 9,N 2,C 1) -40.06 -0.000076 0.96 -39.09
101. D(H 19,C 12,N 6,C 4) -74.16 -0.000352 0.25 -73.91
102. D(H 18,C 12,N 6,C 7) -137.74 0.000174 -0.11 -137.85
103. D(H 18,C 12,N 6,C 4) 45.08 0.000084 0.01 45.08
104. D(H 13,C 12,N 6,C 7) -17.14 0.000094 -0.08 -17.22
105. D(H 13,C 12,N 6,C 4) 165.67 0.000004 0.04 165.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.770 %)
Internal coordinates : 0.000 s ( 0.944 %)
B/P matrices and projection : 0.001 s (34.319 %)
Hessian update/contruction : 0.001 s (13.022 %)
Making the step : 0.001 s (26.590 %)
Converting the step to Cartesian: 0.000 s ( 3.504 %)
Storing new data : 0.000 s ( 1.392 %)
Checking convergence : 0.000 s ( 1.963 %)
Final printing : 0.001 s (17.495 %)
Total time : 0.004 s
Time for energy+gradient : 31.898 s
Time for complete geometry iter : 31.932 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.486889 0.624986 -0.145992
C 1.694568 -0.764535 -0.219009
N 0.531640 -1.543293 -0.128594
C 0.296331 1.370079 0.027584
C -0.821740 0.462609 0.123923
C -0.691510 -0.928030 0.044914
N -2.180952 0.689037 0.274639
C -2.768267 -0.544185 0.281253
N -1.898960 -1.548312 0.142722
C 0.650158 -2.993979 -0.188351
O 2.807236 -1.251282 -0.363803
O 0.293083 2.598893 0.066837
C -2.812814 1.988010 0.446901
H -3.900476 1.881339 0.282820
H -3.855118 -0.659078 0.389389
H 1.418176 -3.262633 -0.936218
H -0.335640 -3.410314 -0.460668
H 0.961791 -3.408905 0.792636
H -2.383707 2.704756 -0.278162
H -2.629141 2.378433 1.468060
H 2.347411 1.175290 -0.217681
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.809814 1.181052 -0.275884
1 C 6.0000 0 12.011 3.202270 -1.444762 -0.413867
2 N 7.0000 0 14.007 1.004653 -2.916401 -0.243008
3 C 6.0000 0 12.011 0.559985 2.589075 0.052126
4 C 6.0000 0 12.011 -1.552864 0.874204 0.234181
5 C 6.0000 0 12.011 -1.306765 -1.753722 0.084876
6 N 7.0000 0 14.007 -4.121401 1.302091 0.518993
7 C 6.0000 0 12.011 -5.231267 -1.028361 0.531492
8 N 7.0000 0 14.007 -3.588515 -2.925885 0.269706
9 C 6.0000 0 12.011 1.228620 -5.657801 -0.355931
10 O 8.0000 0 15.999 5.304908 -2.364580 -0.687488
11 O 8.0000 0 15.999 0.553847 4.911195 0.126303
12 C 6.0000 0 12.011 -5.315448 3.756795 0.844520
13 H 1.0000 0 1.008 -7.370831 3.555216 0.534453
14 H 1.0000 0 1.008 -7.285118 -1.245476 0.735839
15 H 1.0000 0 1.008 2.679964 -6.165483 -1.769196
16 H 1.0000 0 1.008 -0.634269 -6.444560 -0.870537
17 H 1.0000 0 1.008 1.817522 -6.441897 1.497864
18 H 1.0000 0 1.008 -4.504553 5.111249 -0.525650
19 H 1.0000 0 1.008 -4.968357 4.494586 2.774230
20 H 1.0000 0 1.008 4.435964 2.220976 -0.411357
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406851343074 0.00000000 0.00000000
N 2 1 0 1.402512571120 115.00329223 0.00000000
C 1 2 3 1.415175485013 130.58476133 1.25234982
C 4 1 2 1.443214308208 109.20068619 359.49420454
C 3 2 1 1.380126940103 119.69832901 358.80993157
N 5 4 1 1.386160371807 131.62056265 181.18242820
C 7 5 4 1.365950150635 105.94170592 178.92123685
N 8 7 5 1.335348546062 113.48326468 359.79708939
C 3 2 1 1.456745904875 118.87136336 180.28500929
O 2 1 3 1.223077137722 122.24255500 179.31417071
O 4 1 2 1.229444307698 122.16579523 180.15550699
C 7 5 4 1.454735614556 125.77742220 356.52173207
H 13 7 5 1.105128657438 108.88766930 165.72076792
H 8 7 5 1.098243587284 121.36139688 179.96177065
H 10 3 2 1.105139149997 109.04938756 320.91114687
H 10 3 2 1.104214296274 108.23749536 199.78868659
H 10 3 2 1.109780611246 111.03336875 80.02719834
H 13 7 5 1.106152783149 109.41876564 45.09008331
H 13 7 5 1.108571620514 110.58447117 286.07724488
H 1 2 3 1.023949340653 113.77337985 180.23220608
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.658563749550 0.00000000 0.00000000
N 2 1 0 2.650364658798 115.00329223 0.00000000
C 1 2 3 2.674294098114 130.58476133 1.25234982
C 4 1 2 2.727279795069 109.20068619 359.49420454
C 3 2 1 2.608061946842 119.69832901 358.80993157
N 5 4 1 2.619463480411 131.62056265 181.18242820
C 7 5 4 2.581271697289 105.94170592 178.92123685
N 8 7 5 2.523443045386 113.48326468 359.79708939
C 3 2 1 2.752850806926 118.87136336 180.28500929
O 2 1 3 2.311280830955 122.24255500 179.31417071
O 4 1 2 2.323313038457 122.16579523 180.15550699
C 7 5 4 2.749051908772 125.77742220 356.52173207
H 13 7 5 2.088390505306 108.88766930 165.72076792
H 8 7 5 2.075379608301 121.36139688 179.96177065
H 10 3 2 2.088410333369 109.04938756 320.91114687
H 10 3 2 2.086662613119 108.23749536 199.78868659
H 10 3 2 2.097181423990 111.03336875 80.02719834
H 13 7 5 2.090325822426 109.41876564 45.09008331
H 13 7 5 2.094896762608 110.58447117 286.07724488
H 1 2 3 1.934983828843 113.77337985 180.23220608
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4593
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11765
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 601 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.725462389662 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.169e-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 ... 103838
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -639.8894883835071141 0.00e+00 1.20e-04 3.29e-03 1.32e-02 0.700 2.2
2 -639.8898177551002391 -3.29e-04 1.10e-04 3.16e-03 1.02e-02 0.700 1.7
***Turning on AO-DIIS***
3 -639.8900692852412249 -2.52e-04 8.28e-05 2.45e-03 7.44e-03 0.700 1.6
4 -639.8902468065639368 -1.78e-04 2.00e-04 5.99e-03 5.28e-03 0.000 1.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -639.8906610489527793 -4.14e-04 9.43e-06 3.03e-04 1.91e-04 1.6
*** Restarting incremental Fock matrix formation ***
6 -639.8906610880376320 -3.91e-08 2.35e-05 8.39e-04 9.88e-05 1.8
7 -639.8906588108211508 2.28e-06 1.84e-05 6.36e-04 3.37e-04 1.3
8 -639.8906613759943411 -2.57e-06 3.68e-06 9.76e-05 1.72e-05 1.3
9 -639.8906613349645340 4.10e-08 2.65e-06 7.63e-05 4.83e-05 1.2
10 -639.8906613814017419 -4.64e-08 1.08e-06 3.06e-05 4.95e-06 1.2
11 -639.8906613803926575 1.01e-09 6.51e-07 2.03e-05 8.18e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89066138547719 Eh -17412.31012 eV
Components:
Nuclear Repulsion : 805.72546238966152 Eh 21924.90447 eV
Electronic Energy : -1445.61612377513870 Eh -39337.21459 eV
One Electron Energy: -2469.37093898160674 Eh -67194.99938 eV
Two Electron Energy: 1023.75481520646804 Eh 27857.78478 eV
Virial components:
Potential Energy : -1273.73236072628242 Eh -34660.01962 eV
Kinetic Energy : 633.84169934080535 Eh 17247.70950 eV
Virial Ratio : 2.00954333242979
DFT components:
N(Alpha) : 47.000027483025 electrons
N(Beta) : 47.000027483025 electrons
N(Total) : 94.000054966050 electrons
E(X) : -81.786037638440 Eh
E(C) : -3.208106387877 Eh
E(XC) : -84.994144026317 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0091e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0325e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.5137e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9103e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.1777e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5308e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 18 sec
Finished LeanSCF after 18.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025463989
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.916125374859
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec)
XC gradient ... done ( 9.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000337166 0.000224702 -0.000031027
2 C : 0.000412505 -0.000079450 -0.000049853
3 N : 0.000217913 -0.000330199 -0.000040946
4 C : 0.000255368 0.000411411 -0.000013737
5 C : -0.000255588 0.000047532 0.000028464
6 C : -0.000496791 -0.000072407 0.000049084
7 N : -0.000345593 0.000007574 0.000037533
8 C : -0.000025615 -0.000104756 -0.000001712
9 N : -0.000404363 -0.000303246 0.000024943
10 C : 0.000120015 -0.000529188 -0.000033625
11 O : 0.000438400 -0.000086118 -0.000057463
12 O : 0.000237343 0.000474871 -0.000015387
13 C : -0.000395199 0.000372856 0.000070937
14 H : -0.000078509 0.000076590 0.000006711
15 H : -0.000094514 -0.000055932 0.000006474
16 H : 0.000035293 -0.000095192 -0.000023450
17 H : 0.000014394 -0.000128270 -0.000019181
18 H : 0.000033380 -0.000123735 0.000029180
19 H : -0.000081872 0.000098888 -0.000006711
20 H : -0.000089175 0.000092873 0.000053763
21 H : 0.000165442 0.000101197 -0.000013997
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 ... 0.0016347337
RMS gradient ... 0.0002059571
MAX gradient ... 0.0005291884
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000508839 0.000823493 -0.000969003
2 C : 0.000639235 -0.000731524 0.000759785
3 N : -0.000048567 -0.000420860 -0.000106757
4 C : -0.000379294 0.001052252 0.001177245
5 C : -0.000234615 0.000516666 -0.000338901
6 C : 0.000851257 -0.000026534 -0.000115349
7 N : -0.000101881 -0.000781074 -0.000103808
8 C : -0.000830101 -0.000331692 0.000110948
9 N : 0.000090968 -0.000007502 0.000074320
10 C : -0.000366969 -0.000321460 -0.000075399
11 O : -0.000627894 0.000301209 -0.000262689
12 O : 0.000272207 -0.000813589 -0.000367924
13 C : -0.000924333 0.001205781 0.000379806
14 H : 0.000364506 -0.000343808 0.000063918
15 H : 0.000035372 0.000259262 0.000010208
16 H : 0.000019403 0.000039921 0.000066784
17 H : 0.000122255 -0.000018053 0.000013357
18 H : 0.000004543 0.000126419 -0.000078627
19 H : 0.000457584 -0.000082801 -0.000639036
20 H : 0.000106048 -0.000416347 0.000202810
21 H : 0.000041436 -0.000029759 0.000198311
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000997842 0.0000304272 -0.0002442091
Norm of the Cartesian gradient ... 0.0037734024
RMS gradient ... 0.0004754040
MAX gradient ... 0.0012057812
-------
TIMINGS
-------
Total SCF gradient time .... 11.725 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.419 sec ( 3.6%)
RI-J Coulomb gradient .... 2.254 sec ( 19.2%)
XC gradient .... 9.016 sec ( 76.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.916125375 Eh
Current gradient norm .... 0.003773402 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 .... 0.999733530
Lowest eigenvalues of augmented Hessian:
-0.000027487 0.006116054 0.014118080 0.016010013 0.017151828
Length of the computed step .... 0.023090121
The final length of the internal step .... 0.023090121
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0022533651
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0024658088 RMS(Int)= 0.0022494155
done
Storing new coordinates .... done
The predicted energy change is .... -0.000013751
Previously predicted energy change .... -0.000083604
Actually observed energy change .... -0.000073880
Ratio of predicted to observed change .... 0.883690161
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000738797 0.0000050000 NO
RMS gradient 0.0002547699 0.0001000000 NO
MAX gradient 0.0008249470 0.0003000000 NO
RMS step 0.0022533651 0.0020000000 NO
MAX step 0.0123711198 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.19
Max(Dihed) 0.71 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) 1.4069 0.000759 -0.0007 1.4061
2. B(N 2,C 1) 1.4025 0.000266 -0.0002 1.4023
3. B(C 3,N 0) 1.4152 0.000454 -0.0004 1.4148
4. B(C 4,C 3) 1.4432 0.000410 -0.0004 1.4428
5. B(C 5,C 4) 1.3990 0.000356 -0.0004 1.3986
6. B(C 5,N 2) 1.3801 -0.000054 0.0002 1.3803
7. B(N 6,C 4) 1.3862 0.000290 -0.0002 1.3859
8. B(C 7,N 6) 1.3660 0.000108 -0.0000 1.3659
9. B(N 8,C 7) 1.3353 0.000289 -0.0002 1.3352
10. B(N 8,C 5) 1.3610 0.000441 -0.0004 1.3606
11. B(C 9,N 2) 1.4567 0.000154 -0.0001 1.4566
12. B(O 10,C 1) 1.2231 -0.000660 0.0004 1.2234
13. B(O 11,C 3) 1.2294 -0.000825 0.0004 1.2299
14. B(C 12,N 6) 1.4547 0.000320 -0.0006 1.4541
15. B(H 13,C 12) 1.1051 -0.000333 0.0004 1.1055
16. B(H 14,C 7) 1.0982 -0.000061 0.0001 1.0983
17. B(H 15,C 9) 1.1051 -0.000039 0.0000 1.1052
18. B(H 16,C 9) 1.1042 -0.000108 0.0001 1.1044
19. B(H 17,C 9) 1.1098 -0.000117 0.0001 1.1099
20. B(H 18,C 12) 1.1062 0.000540 -0.0008 1.1054
21. B(H 19,C 12) 1.1086 0.000057 -0.0000 1.1086
22. B(H 20,N 0) 1.0239 0.000005 -0.0000 1.0239
23. A(C 1,N 0,C 3) 130.58 -0.000217 0.02 130.60
24. A(C 3,N 0,H 20) 115.63 0.000133 -0.02 115.62
25. A(C 1,N 0,H 20) 113.77 0.000083 0.00 113.77
26. A(N 0,C 1,N 2) 115.00 0.000181 0.03 115.03
27. A(N 0,C 1,O 10) 122.24 -0.000126 0.01 122.25
28. A(N 2,C 1,O 10) 122.75 -0.000058 -0.01 122.74
29. A(C 1,N 2,C 9) 118.87 0.000273 -0.03 118.84
30. A(C 5,N 2,C 9) 121.41 -0.000052 0.01 121.43
31. A(C 1,N 2,C 5) 119.70 -0.000220 0.04 119.74
32. A(N 0,C 3,C 4) 109.20 0.000002 0.04 109.24
33. A(C 4,C 3,O 11) 128.63 0.000353 -0.06 128.56
34. A(N 0,C 3,O 11) 122.17 -0.000358 0.03 122.20
35. A(C 3,C 4,N 6) 131.62 0.000246 -0.04 131.58
36. A(C 3,C 4,C 5) 123.31 -0.000112 0.02 123.33
37. A(C 5,C 4,N 6) 105.06 -0.000133 0.02 105.08
38. A(N 2,C 5,C 4) 122.19 0.000365 -0.05 122.14
39. A(C 4,C 5,N 8) 111.49 -0.000191 0.02 111.51
40. A(N 2,C 5,N 8) 126.31 -0.000174 0.03 126.34
41. A(C 7,N 6,C 12) 128.23 0.000082 -0.04 128.19
42. A(C 4,N 6,C 12) 125.78 -0.000479 0.08 125.86
43. A(C 4,N 6,C 7) 105.94 0.000396 -0.05 105.89
44. A(N 6,C 7,N 8) 113.48 -0.000385 0.04 113.52
45. A(N 8,C 7,H 14) 125.16 0.000454 -0.08 125.07
46. A(N 6,C 7,H 14) 121.36 -0.000069 0.04 121.40
47. A(C 5,N 8,C 7) 104.02 0.000313 -0.03 103.99
48. A(H 16,C 9,H 17) 109.13 0.000046 -0.01 109.12
49. A(H 15,C 9,H 17) 108.19 0.000006 0.01 108.20
50. A(N 2,C 9,H 17) 111.03 -0.000156 0.04 111.07
51. A(H 15,C 9,H 16) 111.22 0.000003 -0.03 111.19
52. A(N 2,C 9,H 16) 108.24 0.000159 -0.03 108.21
53. A(N 2,C 9,H 15) 109.05 -0.000061 0.02 109.07
54. A(N 6,C 12,H 18) 109.42 -0.000613 0.12 109.54
55. A(N 6,C 12,H 13) 108.89 -0.000372 0.12 109.01
56. A(H 18,C 12,H 19) 108.14 0.000642 -0.19 107.95
57. A(H 13,C 12,H 19) 109.50 0.000329 -0.06 109.44
58. A(N 6,C 12,H 19) 110.58 -0.000445 0.10 110.68
59. A(H 13,C 12,H 18) 110.31 0.000466 -0.12 110.18
60. D(O 10,C 1,N 0,C 3) -179.43 -0.000066 0.17 -179.26
61. D(N 2,C 1,N 0,C 3) 1.25 0.000190 -0.25 1.01
62. D(O 10,C 1,N 0,H 20) -0.45 -0.000233 0.71 0.26
63. D(N 2,C 1,N 0,H 20) -179.77 0.000023 0.29 -179.47
64. D(C 9,N 2,C 1,N 0) -179.71 -0.000094 0.21 -179.50
65. D(C 9,N 2,C 1,O 10) 0.97 0.000164 -0.20 0.78
66. D(C 5,N 2,C 1,O 10) 179.50 0.000204 -0.37 179.13
67. D(C 5,N 2,C 1,N 0) -1.19 -0.000055 0.04 -1.15
68. D(O 11,C 3,N 0,H 20) 1.19 0.000221 -0.44 0.75
69. D(O 11,C 3,N 0,C 1) -179.84 0.000051 0.10 -179.74
70. D(C 4,C 3,N 0,C 1) -0.51 -0.000239 0.35 -0.16
71. D(C 4,C 3,N 0,H 20) -179.47 -0.000069 -0.19 -179.66
72. D(N 6,C 4,C 3,N 0) -178.82 0.000159 -0.16 -178.97
73. D(C 5,C 4,C 3,O 11) 179.01 -0.000143 -0.04 178.96
74. D(C 5,C 4,C 3,N 0) -0.28 0.000177 -0.31 -0.59
75. D(N 6,C 4,C 3,O 11) 0.47 -0.000161 0.11 0.57
76. D(N 8,C 5,C 4,N 6) -0.12 -0.000057 -0.01 -0.13
77. D(N 2,C 5,C 4,N 6) 179.10 -0.000069 0.00 179.10
78. D(N 2,C 5,C 4,C 3) 0.23 -0.000088 0.12 0.35
79. D(N 8,C 5,N 2,C 9) -1.84 0.000048 -0.15 -1.99
80. D(N 8,C 5,N 2,C 1) 179.67 0.000003 0.05 179.72
81. D(N 8,C 5,C 4,C 3) -178.99 -0.000076 0.11 -178.88
82. D(C 4,C 5,N 2,C 9) 179.06 0.000061 -0.16 178.90
83. D(C 4,C 5,N 2,C 1) 0.57 0.000016 0.04 0.61
84. D(C 12,N 6,C 4,C 5) 177.79 0.000043 -0.01 177.77
85. D(C 12,N 6,C 4,C 3) -3.48 0.000057 -0.15 -3.62
86. D(C 7,N 6,C 4,C 5) 0.19 0.000059 0.01 0.20
87. D(C 7,N 6,C 4,C 3) 178.92 0.000074 -0.12 178.80
88. D(H 14,C 7,N 6,C 4) 179.96 -0.000025 -0.02 179.94
89. D(N 8,C 7,N 6,C 12) -177.72 -0.000009 0.01 -177.72
90. D(N 8,C 7,N 6,C 4) -0.20 -0.000044 -0.01 -0.22
91. D(H 14,C 7,N 6,C 12) 2.44 0.000010 0.01 2.45
92. D(C 5,N 8,C 7,H 14) 179.95 -0.000013 0.01 179.97
93. D(C 5,N 8,C 7,N 6) 0.13 0.000008 0.01 0.14
94. D(C 7,N 8,C 5,C 4) 0.00 0.000031 -0.00 -0.00
95. D(C 7,N 8,C 5,N 2) -179.18 0.000038 -0.01 -179.19
96. D(H 17,C 9,N 2,C 1) 80.03 -0.000044 -0.11 79.92
97. D(H 16,C 9,N 2,C 5) 21.29 -0.000018 0.04 21.33
98. D(H 16,C 9,N 2,C 1) -160.21 0.000019 -0.12 -160.33
99. D(H 15,C 9,N 2,C 5) 142.41 0.000045 0.01 142.42
100. D(H 15,C 9,N 2,C 1) -39.09 0.000082 -0.16 -39.24
101. D(H 19,C 12,N 6,C 4) -73.92 -0.000072 0.05 -73.87
102. D(H 18,C 12,N 6,C 7) -137.85 0.000045 -0.08 -137.93
103. D(H 18,C 12,N 6,C 4) 45.09 0.000063 -0.05 45.04
104. D(H 13,C 12,N 6,C 7) -17.22 0.000015 -0.06 -17.28
105. D(H 13,C 12,N 6,C 4) 165.72 0.000033 -0.03 165.69
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.431 %)
Internal coordinates : 0.000 s ( 1.140 %)
B/P matrices and projection : 0.001 s (30.494 %)
Hessian update/contruction : 0.001 s (12.877 %)
Making the step : 0.001 s (28.102 %)
Converting the step to Cartesian: 0.000 s ( 3.689 %)
Storing new data : 0.000 s ( 1.878 %)
Checking convergence : 0.000 s ( 1.654 %)
Final printing : 0.001 s (18.668 %)
Total time : 0.004 s
Time for energy+gradient : 31.618 s
Time for complete geometry iter : 31.656 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.486859 0.624090 -0.144735
C 1.694217 -0.764575 -0.219790
N 0.531316 -1.543194 -0.130644
C 0.296141 1.368951 0.025218
C -0.821599 0.461946 0.123315
C -0.692227 -0.928365 0.043227
N -2.180337 0.689554 0.274410
C -2.767793 -0.543600 0.280301
N -1.899501 -1.548241 0.140772
C 0.650961 -2.993740 -0.188193
O 2.807870 -1.251867 -0.358022
O 0.291976 2.598161 0.064930
C -2.812520 1.987491 0.448120
H -3.900733 1.882954 0.283725
H -3.854615 -0.659210 0.388780
H 1.418575 -3.263289 -0.936203
H -0.334892 -3.410807 -0.459795
H 0.962845 -3.407678 0.793299
H -2.384948 2.706741 -0.274143
H -2.629436 2.378797 1.469026
H 2.346799 1.174767 -0.220399
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.809757 1.179360 -0.273509
1 C 6.0000 0 12.011 3.201607 -1.444837 -0.415342
2 N 7.0000 0 14.007 1.004042 -2.916214 -0.246882
3 C 6.0000 0 12.011 0.559625 2.586943 0.047656
4 C 6.0000 0 12.011 -1.552596 0.872952 0.233032
5 C 6.0000 0 12.011 -1.308119 -1.754356 0.081687
6 N 7.0000 0 14.007 -4.120240 1.303068 0.518560
7 C 6.0000 0 12.011 -5.230370 -1.027255 0.529692
8 N 7.0000 0 14.007 -3.589537 -2.925752 0.266021
9 C 6.0000 0 12.011 1.230138 -5.657349 -0.355633
10 O 8.0000 0 15.999 5.306106 -2.365687 -0.676563
11 O 8.0000 0 15.999 0.551754 4.909813 0.122700
12 C 6.0000 0 12.011 -5.314893 3.755814 0.846824
13 H 1.0000 0 1.008 -7.371318 3.558267 0.536162
14 H 1.0000 0 1.008 -7.284167 -1.245726 0.734689
15 H 1.0000 0 1.008 2.680719 -6.166722 -1.769167
16 H 1.0000 0 1.008 -0.632853 -6.445492 -0.868887
17 H 1.0000 0 1.008 1.819513 -6.439578 1.499119
18 H 1.0000 0 1.008 -4.506899 5.114999 -0.518055
19 H 1.0000 0 1.008 -4.968914 4.495275 2.776057
20 H 1.0000 0 1.008 4.434807 2.219987 -0.416494
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406065981553 0.00000000 0.00000000
N 2 1 0 1.402331990082 115.00343938 0.00000000
C 1 2 3 1.414748124333 130.58042381 1.00455776
C 4 1 2 1.442782716738 109.22135651 359.85633170
C 3 2 1 1.380327189798 119.72024622 358.83410049
N 5 4 1 1.385931422676 131.58125357 181.04391775
C 7 5 4 1.365945465932 105.89304589 178.80533632
N 8 7 5 1.335178766400 113.52540631 359.78504688
C 3 2 1 1.456609343651 118.83533051 180.48673215
O 2 1 3 1.223431638868 122.25193232 179.71865594
O 4 1 2 1.229858729104 122.20489963 180.28259916
C 7 5 4 1.454122123342 125.86191014 356.37926696
H 13 7 5 1.105514169168 109.01290091 165.68925216
H 8 7 5 1.098324404283 121.40080350 179.94479693
H 10 3 2 1.105172596696 109.06699214 320.74753833
H 10 3 2 1.104363263733 108.20834737 199.66294311
H 10 3 2 1.109929135955 111.07146143 79.91524775
H 13 7 5 1.105351230893 109.54693220 45.04482277
H 13 7 5 1.108552982411 110.68852079 286.12046997
H 1 2 3 1.023946124065 113.78746593 180.53318758
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.657079631359 0.00000000 0.00000000
N 2 1 0 2.650023410091 115.00343938 0.00000000
C 1 2 3 2.673486503468 130.58042381 1.00455776
C 4 1 2 2.726464205390 109.22135651 359.85633170
C 3 2 1 2.608440363923 119.72024622 358.83410049
N 5 4 1 2.619030829253 131.58125357 181.04391775
C 7 5 4 2.581262844483 105.89304589 178.80533632
N 8 7 5 2.523122208323 113.52540631 359.78504688
C 3 2 1 2.752592743612 118.83533051 180.48673215
O 2 1 3 2.311950741036 122.25193232 179.71865594
O 4 1 2 2.324096181419 122.20489963 180.28259916
C 7 5 4 2.747892578393 125.86191014 356.37926696
H 13 7 5 2.089119016897 109.01290091 165.68925216
H 8 7 5 2.075532330297 121.40080350 179.94479693
H 10 3 2 2.088473538471 109.06699214 320.74753833
H 10 3 2 2.086944120820 108.20834737 199.66294311
H 10 3 2 2.097462095015 111.07146143 79.91524775
H 13 7 5 2.088811108180 109.54693220 45.04482277
H 13 7 5 2.094861541698 110.68852079 286.12046997
H 1 2 3 1.934977750372 113.78746593 180.53318758
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
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\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4592
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11766
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.811380160268 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.163e-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 ... 103836
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -639.8906462332496403 0.00e+00 1.03e-04 2.70e-03 2.31e-04 2.1
*** Restarting incremental Fock matrix formation ***
2 -639.8906748126188404 -2.86e-05 3.85e-05 9.36e-04 1.92e-04 2.1
3 -639.8906747133195267 9.93e-08 3.17e-05 9.06e-04 3.05e-04 1.5
4 -639.8906759552447738 -1.24e-06 2.45e-05 5.87e-04 1.34e-04 1.4
5 -639.8906766849225960 -7.30e-07 1.06e-05 3.86e-04 8.75e-05 1.4
6 -639.8906765159862289 1.69e-07 1.06e-05 2.29e-04 1.31e-04 1.4
7 -639.8906769061539990 -3.90e-07 5.02e-06 2.08e-04 4.48e-05 1.5
8 -639.8906768356868042 7.05e-08 3.81e-06 1.50e-04 8.37e-05 1.4
9 -639.8906769414280689 -1.06e-07 1.64e-06 5.35e-05 7.13e-06 1.4
10 -639.8906769339017728 7.53e-09 9.94e-07 3.63e-05 1.15e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89067694447283 Eh -17412.31054 eV
Components:
Nuclear Repulsion : 805.81138016026773 Eh 21927.24241 eV
Electronic Energy : -1445.70205710474056 Eh -39339.55296 eV
One Electron Energy: -2469.53850854902339 Eh -67199.55918 eV
Two Electron Energy: 1023.83645144428283 Eh 27860.00622 eV
Virial components:
Potential Energy : -1273.73636685275892 Eh -34660.12863 eV
Kinetic Energy : 633.84568990828609 Eh 17247.81808 eV
Virial Ratio : 2.00953700109101
DFT components:
N(Alpha) : 47.000026982991 electrons
N(Beta) : 47.000026982991 electrons
N(Total) : 94.000053965982 electrons
E(X) : -81.787054929681 Eh
E(C) : -3.208197192650 Eh
E(XC) : -84.995252122330 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.5263e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.6260e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.9427e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4919e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1476e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7365e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025466256
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.916143200147
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 9.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000337049 0.000224543 -0.000030072
2 C : 0.000412066 -0.000079525 -0.000049971
3 N : 0.000217787 -0.000329878 -0.000041310
4 C : 0.000255193 0.000411019 -0.000014427
5 C : -0.000260082 0.000044549 0.000028576
6 C : -0.000506901 -0.000069004 0.000049991
7 N : -0.000344303 0.000006446 0.000037385
8 C : -0.000011947 -0.000104152 -0.000003278
9 N : -0.000404466 -0.000302958 0.000024486
10 C : 0.000120111 -0.000529141 -0.000033536
11 O : 0.000438512 -0.000086176 -0.000056254
12 O : 0.000237199 0.000474980 -0.000015766
13 C : -0.000395401 0.000372748 0.000071623
14 H : -0.000078475 0.000076583 0.000006805
15 H : -0.000094096 -0.000055896 0.000006416
16 H : 0.000035291 -0.000095251 -0.000023442
17 H : 0.000014441 -0.000128282 -0.000019124
18 H : 0.000033430 -0.000123697 0.000029174
19 H : -0.000081717 0.000098999 -0.000006704
20 H : -0.000089127 0.000092829 0.000053961
21 H : 0.000165438 0.000101264 -0.000014535
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 ... 0.0016375067
RMS gradient ... 0.0002063064
MAX gradient ... 0.0005291414
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000386057 0.000309403 -0.000348194
2 C : 0.000077529 -0.000193593 -0.000125751
3 N : 0.000033425 -0.000290797 -0.000003390
4 C : -0.000297564 0.000335810 0.000626241
5 C : -0.000244777 0.000226156 -0.000191925
6 C : 0.000276847 0.000103727 -0.000008840
7 N : 0.000124801 -0.000427290 -0.000059438
8 C : -0.000278780 -0.000195003 0.000059653
9 N : 0.000131010 0.000052188 0.000046657
10 C : -0.000163498 -0.000146197 -0.000018489
11 O : -0.000177381 0.000111822 0.000129865
12 O : 0.000144262 -0.000315815 -0.000146779
13 C : -0.000363615 0.000748909 0.000050493
14 H : 0.000103897 -0.000108031 0.000014730
15 H : 0.000001228 0.000134949 0.000003595
16 H : 0.000020439 0.000031792 0.000020264
17 H : 0.000042282 -0.000011959 -0.000007248
18 H : -0.000007061 0.000038165 -0.000009296
19 H : 0.000107845 -0.000199380 -0.000119110
20 H : 0.000075519 -0.000183786 0.000048888
21 H : 0.000007535 -0.000021073 0.000038073
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000953428 0.0000409258 -0.0002478663
Norm of the Cartesian gradient ... 0.0016690247
RMS gradient ... 0.0002102773
MAX gradient ... 0.0007489089
-------
TIMINGS
-------
Total SCF gradient time .... 11.804 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.429 sec ( 3.6%)
RI-J Coulomb gradient .... 2.176 sec ( 18.4%)
XC gradient .... 9.169 sec ( 77.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.916143200 Eh
Current gradient norm .... 0.001669025 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 .... 0.999681483
Lowest eigenvalues of augmented Hessian:
-0.000012158 0.006105047 0.013108399 0.014582670 0.017588515
Length of the computed step .... 0.025245579
The final length of the internal step .... 0.025245579
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0024637162
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0026439918 RMS(Int)= 0.6130970941
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006083
Previously predicted energy change .... -0.000013751
Actually observed energy change .... -0.000017825
Ratio of predicted to observed change .... 1.296313363
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000178253 0.0000050000 NO
RMS gradient 0.0001065839 0.0001000000 NO
MAX gradient 0.0003201733 0.0003000000 NO
RMS step 0.0024637162 0.0020000000 NO
MAX step 0.0097176329 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.16
Max(Dihed) 0.56 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 0.000254 -0.0006 1.4054
2. B(N 2,C 1) 1.4023 0.000116 -0.0002 1.4021
3. B(C 3,N 0) 1.4147 0.000266 -0.0005 1.4143
4. B(C 4,C 3) 1.4428 0.000112 -0.0003 1.4425
5. B(C 5,C 4) 1.3986 0.000097 -0.0002 1.3984
6. B(C 5,N 2) 1.3803 0.000033 0.0000 1.3803
7. B(N 6,C 4) 1.3859 -0.000003 -0.0001 1.3859
8. B(C 7,N 6) 1.3659 0.000031 -0.0000 1.3659
9. B(N 8,C 7) 1.3352 0.000089 -0.0001 1.3350
10. B(N 8,C 5) 1.3606 0.000077 -0.0002 1.3604
11. B(C 9,N 2) 1.4566 0.000076 -0.0002 1.4564
12. B(O 10,C 1) 1.2234 -0.000221 0.0003 1.2237
13. B(O 11,C 3) 1.2299 -0.000320 0.0004 1.2302
14. B(C 12,N 6) 1.4541 0.000259 -0.0006 1.4535
15. B(H 13,C 12) 1.1055 -0.000092 0.0003 1.1058
16. B(H 14,C 7) 1.0983 -0.000015 0.0000 1.0984
17. B(H 15,C 9) 1.1052 -0.000005 0.0000 1.1052
18. B(H 16,C 9) 1.1044 -0.000033 0.0001 1.1045
19. B(H 17,C 9) 1.1099 -0.000025 0.0001 1.1100
20. B(H 18,C 12) 1.1054 -0.000012 -0.0002 1.1052
21. B(H 19,C 12) 1.1086 -0.000008 0.0000 1.1086
22. B(H 20,N 0) 1.0239 -0.000007 0.0000 1.0239
23. A(C 1,N 0,C 3) 130.58 -0.000135 0.01 130.59
24. A(C 3,N 0,H 20) 115.63 0.000082 -0.01 115.62
25. A(C 1,N 0,H 20) 113.79 0.000052 0.01 113.79
26. A(N 0,C 1,N 2) 115.00 0.000113 -0.03 114.98
27. A(N 0,C 1,O 10) 122.25 -0.000095 0.01 122.26
28. A(N 2,C 1,O 10) 122.74 -0.000017 -0.02 122.73
29. A(C 1,N 2,C 9) 118.84 0.000146 -0.04 118.80
30. A(C 5,N 2,C 9) 121.42 -0.000001 0.01 121.43
31. A(C 1,N 2,C 5) 119.72 -0.000145 0.02 119.74
32. A(N 0,C 3,C 4) 109.22 0.000047 0.01 109.23
33. A(C 4,C 3,O 11) 128.57 0.000157 -0.05 128.52
34. A(N 0,C 3,O 11) 122.20 -0.000205 0.04 122.25
35. A(C 3,C 4,N 6) 131.58 0.000108 -0.03 131.55
36. A(C 3,C 4,C 5) 123.32 -0.000086 0.02 123.34
37. A(C 5,C 4,N 6) 105.08 -0.000022 0.01 105.09
38. A(N 2,C 5,C 4) 122.14 0.000206 -0.06 122.08
39. A(C 4,C 5,N 8) 111.51 -0.000079 0.02 111.53
40. A(N 2,C 5,N 8) 126.34 -0.000127 0.04 126.38
41. A(C 7,N 6,C 12) 128.19 0.000074 -0.03 128.16
42. A(C 4,N 6,C 12) 125.86 -0.000213 0.07 125.93
43. A(C 4,N 6,C 7) 105.89 0.000139 -0.04 105.85
44. A(N 6,C 7,N 8) 113.53 -0.000161 0.04 113.57
45. A(N 8,C 7,H 14) 125.07 0.000217 -0.07 125.00
46. A(N 6,C 7,H 14) 121.40 -0.000056 0.03 121.44
47. A(C 5,N 8,C 7) 103.99 0.000123 -0.03 103.96
48. A(H 16,C 9,H 17) 109.12 0.000012 -0.02 109.10
49. A(H 15,C 9,H 17) 108.20 0.000018 0.01 108.21
50. A(N 2,C 9,H 17) 111.07 -0.000051 0.03 111.10
51. A(H 15,C 9,H 16) 111.19 0.000008 -0.01 111.18
52. A(N 2,C 9,H 16) 108.21 0.000067 -0.03 108.18
53. A(N 2,C 9,H 15) 109.07 -0.000055 0.02 109.09
54. A(N 6,C 12,H 18) 109.55 -0.000297 0.12 109.67
55. A(N 6,C 12,H 13) 109.01 -0.000077 0.09 109.10
56. A(H 18,C 12,H 19) 107.95 0.000264 -0.16 107.79
57. A(H 13,C 12,H 19) 109.44 0.000151 -0.06 109.39
58. A(N 6,C 12,H 19) 110.69 -0.000216 0.09 110.78
59. A(H 13,C 12,H 18) 110.19 0.000179 -0.09 110.10
60. D(O 10,C 1,N 0,C 3) -179.28 0.000102 -0.56 -179.83
61. D(N 2,C 1,N 0,C 3) 1.00 0.000046 -0.26 0.74
62. D(O 10,C 1,N 0,H 20) 0.25 0.000028 0.08 0.33
63. D(N 2,C 1,N 0,H 20) -179.47 -0.000029 0.37 -179.09
64. D(C 9,N 2,C 1,N 0) -179.51 0.000015 -0.09 -179.60
65. D(C 9,N 2,C 1,O 10) 0.77 -0.000042 0.20 0.97
66. D(C 5,N 2,C 1,O 10) 179.12 -0.000036 0.25 179.37
67. D(C 5,N 2,C 1,N 0) -1.17 0.000021 -0.04 -1.21
68. D(O 11,C 3,N 0,H 20) 0.76 0.000098 -0.54 0.22
69. D(O 11,C 3,N 0,C 1) -179.72 0.000023 0.11 -179.61
70. D(C 4,C 3,N 0,C 1) -0.14 -0.000102 0.50 0.35
71. D(C 4,C 3,N 0,H 20) -179.67 -0.000026 -0.15 -179.82
72. D(N 6,C 4,C 3,N 0) -178.96 0.000070 -0.22 -179.17
73. D(C 5,C 4,C 3,O 11) 178.98 -0.000033 -0.05 178.93
74. D(C 5,C 4,C 3,N 0) -0.56 0.000104 -0.47 -1.03
75. D(N 6,C 4,C 3,O 11) 0.58 -0.000067 0.20 0.78
76. D(N 8,C 5,C 4,N 6) -0.12 -0.000040 0.08 -0.04
77. D(N 2,C 5,C 4,N 6) 179.12 -0.000029 0.05 179.17
78. D(N 2,C 5,C 4,C 3) 0.36 -0.000057 0.24 0.60
79. D(N 8,C 5,N 2,C 9) -1.98 0.000008 0.04 -1.94
80. D(N 8,C 5,N 2,C 1) 179.71 -0.000001 -0.01 179.71
81. D(N 8,C 5,C 4,C 3) -178.88 -0.000068 0.28 -178.60
82. D(C 4,C 5,N 2,C 9) 178.89 -0.000006 0.08 178.97
83. D(C 4,C 5,N 2,C 1) 0.59 -0.000014 0.03 0.62
84. D(C 12,N 6,C 4,C 5) 177.77 0.000034 -0.07 177.69
85. D(C 12,N 6,C 4,C 3) -3.62 0.000062 -0.29 -3.91
86. D(C 7,N 6,C 4,C 5) 0.19 0.000037 -0.07 0.12
87. D(C 7,N 6,C 4,C 3) 178.81 0.000065 -0.29 178.52
88. D(H 14,C 7,N 6,C 4) 179.94 -0.000011 0.00 179.95
89. D(N 8,C 7,N 6,C 12) -177.71 -0.000011 0.04 -177.68
90. D(N 8,C 7,N 6,C 4) -0.21 -0.000023 0.03 -0.18
91. D(H 14,C 7,N 6,C 12) 2.45 0.000002 0.01 2.45
92. D(C 5,N 8,C 7,H 14) 179.97 -0.000015 0.05 180.02
93. D(C 5,N 8,C 7,N 6) 0.14 -0.000001 0.02 0.15
94. D(C 7,N 8,C 5,C 4) -0.00 0.000026 -0.06 -0.06
95. D(C 7,N 8,C 5,N 2) -179.20 0.000011 -0.02 -179.23
96. D(H 17,C 9,N 2,C 1) 79.92 -0.000008 -0.09 79.83
97. D(H 16,C 9,N 2,C 5) 21.34 0.000015 -0.16 21.18
98. D(H 16,C 9,N 2,C 1) -160.34 0.000019 -0.11 -160.45
99. D(H 15,C 9,N 2,C 5) 142.43 0.000033 -0.18 142.25
100. D(H 15,C 9,N 2,C 1) -39.25 0.000036 -0.13 -39.38
101. D(H 19,C 12,N 6,C 4) -73.88 0.000016 -0.01 -73.89
102. D(H 18,C 12,N 6,C 7) -137.92 0.000018 -0.08 -138.00
103. D(H 18,C 12,N 6,C 4) 45.04 0.000023 -0.07 44.97
104. D(H 13,C 12,N 6,C 7) -17.28 0.000008 -0.06 -17.34
105. D(H 13,C 12,N 6,C 4) 165.69 0.000013 -0.06 165.63
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.814 %)
Internal coordinates : 0.000 s ( 0.995 %)
B/P matrices and projection : 0.001 s (34.811 %)
Hessian update/contruction : 0.000 s ( 9.894 %)
Making the step : 0.001 s (29.110 %)
Converting the step to Cartesian: 0.000 s ( 2.926 %)
Storing new data : 0.000 s ( 1.176 %)
Checking convergence : 0.000 s ( 1.478 %)
Final printing : 0.001 s (18.793 %)
Total time : 0.003 s
Time for energy+gradient : 30.890 s
Time for complete geometry iter : 30.920 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.486951 0.623189 -0.141651
C 1.694374 -0.764854 -0.216158
N 0.531384 -1.543152 -0.128853
C 0.295887 1.368113 0.021186
C -0.821272 0.461372 0.123472
C -0.692618 -0.928794 0.043749
N -2.179770 0.690012 0.274463
C -2.767452 -0.543033 0.278955
N -1.900018 -1.548233 0.139468
C 0.651665 -2.993389 -0.188016
O 2.807827 -1.252363 -0.357683
O 0.290720 2.597717 0.059608
C -2.812218 1.986953 0.449348
H -3.900671 1.884012 0.283709
H -3.854314 -0.659209 0.386927
H 1.418277 -3.262259 -0.937330
H -0.334585 -3.410220 -0.459013
H 0.964468 -3.408745 0.792684
H -2.385190 2.709044 -0.270149
H -2.630764 2.378563 1.470468
H 2.346277 1.174164 -0.221983
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.809930 1.177657 -0.267682
1 C 6.0000 0 12.011 3.201902 -1.445365 -0.408480
2 N 7.0000 0 14.007 1.004170 -2.916135 -0.243497
3 C 6.0000 0 12.011 0.559145 2.585358 0.040035
4 C 6.0000 0 12.011 -1.551979 0.871867 0.233328
5 C 6.0000 0 12.011 -1.308859 -1.755167 0.082673
6 N 7.0000 0 14.007 -4.119169 1.303933 0.518659
7 C 6.0000 0 12.011 -5.229726 -1.026184 0.527148
8 N 7.0000 0 14.007 -3.590514 -2.925736 0.263557
9 C 6.0000 0 12.011 1.231468 -5.656685 -0.355299
10 O 8.0000 0 15.999 5.306025 -2.366624 -0.675922
11 O 8.0000 0 15.999 0.549382 4.908974 0.112643
12 C 6.0000 0 12.011 -5.314321 3.754797 0.849145
13 H 1.0000 0 1.008 -7.371201 3.560266 0.536133
14 H 1.0000 0 1.008 -7.283597 -1.245725 0.731187
15 H 1.0000 0 1.008 2.680156 -6.164777 -1.771297
16 H 1.0000 0 1.008 -0.632275 -6.444382 -0.867408
17 H 1.0000 0 1.008 1.822580 -6.441595 1.497956
18 H 1.0000 0 1.008 -4.507355 5.119351 -0.510507
19 H 1.0000 0 1.008 -4.971424 4.494832 2.778782
20 H 1.0000 0 1.008 4.433821 2.218848 -0.419487
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405432232764 0.00000000 0.00000000
N 2 1 0 1.402110876561 114.99280289 0.00000000
C 1 2 3 1.414234978948 130.58810163 0.73742204
C 4 1 2 1.442457662043 109.22770729 0.35227277
C 3 2 1 1.380365068088 119.75096412 358.79334808
N 5 4 1 1.385854331634 131.54534057 180.83485114
C 7 5 4 1.365939159567 105.85332911 178.51725496
N 8 7 5 1.335036802666 113.56526509 359.82146821
C 3 2 1 1.456418563348 118.79664016 180.39953896
O 2 1 3 1.223712967783 122.26771326 179.42980265
O 4 1 2 1.230215480416 122.24929738 180.39707255
C 7 5 4 1.453489186219 125.93416171 356.08682163
H 13 7 5 1.105787017667 109.09971382 165.63268298
H 8 7 5 1.098373295636 121.43523085 179.94946383
H 10 3 2 1.105195534180 109.09126054 320.61600174
H 10 3 2 1.104480536682 108.18097640 199.55138028
H 10 3 2 1.110017723174 111.09919649 79.82547907
H 13 7 5 1.105189474861 109.66605398 44.97338920
H 13 7 5 1.108588753159 110.78182633 286.10833592
H 1 2 3 1.023946989493 113.79174250 180.90543975
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.655882019709 0.00000000 0.00000000
N 2 1 0 2.649605566093 114.99280289 0.00000000
C 1 2 3 2.672516799223 130.58810163 0.73742204
C 4 1 2 2.725849941038 109.22770729 0.35227277
C 3 2 1 2.608511943517 119.75096412 358.79334808
N 5 4 1 2.618885148296 131.54534057 180.83485114
C 7 5 4 2.581250927179 105.85332911 178.51725496
N 8 7 5 2.522853935744 113.56526509 359.82146821
C 3 2 1 2.752232221086 118.79664016 180.39953896
O 2 1 3 2.312482375637 122.26771326 179.42980265
O 4 1 2 2.324770343696 122.24929738 180.39707255
C 7 5 4 2.746696500570 125.93416171 356.08682163
H 13 7 5 2.089634625837 109.09971382 165.63268298
H 8 7 5 2.075624721564 121.43523085 179.94946383
H 10 3 2 2.088516884033 109.09126054 320.61600174
H 10 3 2 2.087165734575 108.18097640 199.55138028
H 10 3 2 2.097629500598 111.09919649 79.82547907
H 13 7 5 2.088505433579 109.66605398 44.97338920
H 13 7 5 2.094929138615 110.78182633 286.10833592
H 1 2 3 1.934979385794 113.79174250 180.90543975
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4592
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11766
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.891647882984 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.163e-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 ... 103832
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4944
Grids setup in 1.2 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: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -639.8906505596216903 0.00e+00 1.27e-04 3.66e-03 1.06e-04 2.0
*** Restarting incremental Fock matrix formation ***
2 -639.8906760039933488 -2.54e-05 4.31e-05 1.28e-03 8.93e-05 2.1
3 -639.8906765849219482 -5.81e-07 3.42e-05 8.62e-04 2.55e-04 1.7
4 -639.8906766628638252 -7.79e-08 2.89e-05 8.13e-04 1.69e-04 1.6
5 -639.8906778349532942 -1.17e-06 9.45e-06 3.08e-04 5.95e-05 1.5
6 -639.8906775601285517 2.75e-07 8.72e-06 2.12e-04 1.27e-04 1.4
7 -639.8906779437011210 -3.84e-07 3.59e-06 1.47e-04 2.55e-05 1.4
8 -639.8906778996265530 4.41e-08 2.60e-06 1.08e-04 5.77e-05 1.2
9 -639.8906779584447122 -5.88e-08 9.05e-07 2.62e-05 4.03e-06 1.2
10 -639.8906779552442003 3.20e-09 5.67e-07 1.94e-05 6.19e-06 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89067795762753 Eh -17412.31057 eV
Components:
Nuclear Repulsion : 805.89164788298444 Eh 21929.42661 eV
Electronic Energy : -1445.78232584061197 Eh -39341.73718 eV
One Electron Energy: -2469.69480267253539 Eh -67203.81216 eV
Two Electron Energy: 1023.91247683192341 Eh 27862.07498 eV
Virial components:
Potential Energy : -1273.73970987994790 Eh -34660.21960 eV
Kinetic Energy : 633.84903192232025 Eh 17247.90903 eV
Virial Ratio : 2.00953167983389
DFT components:
N(Alpha) : 47.000026634193 electrons
N(Beta) : 47.000026634193 electrons
N(Total) : 94.000053268386 electrons
E(X) : -81.787872671569 Eh
E(C) : -3.208287577460 Eh
E(XC) : -84.996160249028 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.2005e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9367e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.6721e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2089e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.1913e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.5095e-06 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: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025468421
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.916146379083
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec)
XC gradient ... done ( 8.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000336955 0.000224369 -0.000028669
2 C : 0.000411792 -0.000079667 -0.000049107
3 N : 0.000217801 -0.000329586 -0.000040692
4 C : 0.000254990 0.000410761 -0.000015649
5 C : -0.000263448 0.000042281 0.000028650
6 C : -0.000515025 -0.000066298 0.000050790
7 N : -0.000343313 0.000005593 0.000037351
8 C : -0.000001002 -0.000103715 -0.000004311
9 N : -0.000404587 -0.000302865 0.000024118
10 C : 0.000120189 -0.000529048 -0.000033620
11 O : 0.000438471 -0.000086264 -0.000056165
12 O : 0.000236934 0.000475115 -0.000017069
13 C : -0.000395546 0.000372721 0.000072237
14 H : -0.000078450 0.000076572 0.000006877
15 H : -0.000093772 -0.000055854 0.000006276
16 H : 0.000035363 -0.000095275 -0.000023519
17 H : 0.000014447 -0.000128314 -0.000019115
18 H : 0.000033418 -0.000123637 0.000029100
19 H : -0.000081552 0.000098995 -0.000006559
20 H : -0.000089090 0.000092790 0.000054159
21 H : 0.000165424 0.000101324 -0.000015085
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 ... 0.0016398621
RMS gradient ... 0.0002066032
MAX gradient ... 0.0005290483
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000094861 -0.000125002 -0.000053547
2 C : -0.000190694 0.000155347 0.000679314
3 N : 0.000030931 -0.000066863 -0.000212340
4 C : -0.000175824 -0.000212319 -0.000474980
5 C : -0.000121132 0.000002804 -0.000050255
6 C : -0.000104956 0.000099021 0.000130632
7 N : 0.000200911 -0.000083525 0.000133693
8 C : 0.000164371 -0.000078799 -0.000033322
9 N : 0.000081424 0.000065146 -0.000071683
10 C : 0.000025270 0.000065527 -0.000000065
11 O : 0.000096498 -0.000045628 -0.000238003
12 O : 0.000037153 0.000100384 0.000239206
13 C : 0.000028191 0.000130756 -0.000046189
14 H : -0.000073202 0.000056712 -0.000015193
15 H : -0.000012396 0.000026310 -0.000005684
16 H : 0.000012998 0.000010307 0.000004355
17 H : -0.000022470 -0.000004804 -0.000021220
18 H : -0.000016239 -0.000019235 0.000037616
19 H : -0.000071723 -0.000080255 0.000109141
20 H : 0.000039379 0.000020349 -0.000054022
21 H : -0.000023351 -0.000016233 -0.000057455
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000949879 0.0000302351 -0.0002532891
Norm of the Cartesian gradient ... 0.0011311044
RMS gradient ... 0.0001425058
MAX gradient ... 0.0006793144
-------
TIMINGS
-------
Total SCF gradient time .... 11.442 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.370 sec ( 3.2%)
RI-J Coulomb gradient .... 2.116 sec ( 18.5%)
XC gradient .... 8.928 sec ( 78.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.916146379 Eh
Current gradient norm .... 0.001131104 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 .... 0.999891308
Lowest eigenvalues of augmented Hessian:
-0.000005560 0.005453233 0.012204276 0.015108238 0.017698766
Length of the computed step .... 0.014745123
The final length of the internal step .... 0.014745123
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0014389767
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0019647627 RMS(Int)= 0.0014380617
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002781
Previously predicted energy change .... -0.000006083
Actually observed energy change .... -0.000003179
Ratio of predicted to observed change .... 0.522617186
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000031789 0.0000050000 YES
RMS gradient 0.0000649380 0.0001000000 YES
MAX gradient 0.0001765620 0.0003000000 YES
RMS step 0.0014389767 0.0020000000 YES
MAX step 0.0058128449 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.02
Max(Dihed) 0.33 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 -0.000167 0.0001 1.4055
2. B(N 2,C 1) 1.4021 -0.000090 0.0000 1.4021
3. B(C 3,N 0) 1.4142 0.000014 -0.0001 1.4142
4. B(C 4,C 3) 1.4425 -0.000128 0.0000 1.4425
5. B(C 5,C 4) 1.3984 -0.000082 0.0000 1.3984
6. B(C 5,N 2) 1.3804 -0.000003 -0.0000 1.3803
7. B(N 6,C 4) 1.3859 -0.000177 0.0001 1.3860
8. B(C 7,N 6) 1.3659 -0.000013 0.0000 1.3659
9. B(N 8,C 7) 1.3350 -0.000074 0.0000 1.3351
10. B(N 8,C 5) 1.3604 -0.000159 0.0001 1.3605
11. B(C 9,N 2) 1.4564 -0.000056 -0.0000 1.4564
12. B(O 10,C 1) 1.2237 0.000133 -0.0000 1.2237
13. B(O 11,C 3) 1.2302 0.000108 0.0000 1.2302
14. B(C 12,N 6) 1.4535 0.000143 -0.0002 1.4533
15. B(H 13,C 12) 1.1058 0.000071 -0.0000 1.1057
16. B(H 14,C 7) 1.0984 0.000009 -0.0000 1.0984
17. B(H 15,C 9) 1.1052 0.000006 0.0000 1.1052
18. B(H 16,C 9) 1.1045 0.000025 -0.0000 1.1045
19. B(H 17,C 9) 1.1100 0.000035 -0.0000 1.1100
20. B(H 18,C 12) 1.1052 -0.000154 0.0003 1.1055
21. B(H 19,C 12) 1.1086 -0.000037 0.0001 1.1086
22. B(H 20,N 0) 1.0239 -0.000023 0.0000 1.0240
23. A(C 1,N 0,C 3) 130.59 -0.000019 0.01 130.60
24. A(C 3,N 0,H 20) 115.62 0.000013 -0.00 115.62
25. A(C 1,N 0,H 20) 113.79 0.000006 -0.00 113.79
26. A(N 0,C 1,N 2) 114.99 0.000027 0.02 115.01
27. A(N 0,C 1,O 10) 122.27 -0.000016 0.01 122.27
28. A(N 2,C 1,O 10) 122.74 -0.000013 0.00 122.74
29. A(C 1,N 2,C 9) 118.80 -0.000005 -0.00 118.79
30. A(C 5,N 2,C 9) 121.43 0.000034 0.00 121.43
31. A(C 1,N 2,C 5) 119.75 -0.000030 0.02 119.77
32. A(N 0,C 3,C 4) 109.23 0.000030 0.00 109.23
33. A(C 4,C 3,O 11) 128.52 -0.000006 -0.01 128.51
34. A(N 0,C 3,O 11) 122.25 -0.000024 0.00 122.25
35. A(C 3,C 4,N 6) 131.55 -0.000007 -0.01 131.54
36. A(C 3,C 4,C 5) 123.34 -0.000035 0.01 123.35
37. A(C 5,C 4,N 6) 105.09 0.000043 -0.00 105.09
38. A(N 2,C 5,C 4) 122.08 0.000025 -0.01 122.08
39. A(C 4,C 5,N 8) 111.53 0.000028 -0.00 111.53
40. A(N 2,C 5,N 8) 126.38 -0.000053 0.01 126.39
41. A(C 7,N 6,C 12) 128.16 0.000063 -0.01 128.15
42. A(C 4,N 6,C 12) 125.93 0.000004 0.01 125.94
43. A(C 4,N 6,C 7) 105.85 -0.000066 0.00 105.86
44. A(N 6,C 7,N 8) 113.57 0.000043 -0.00 113.57
45. A(N 8,C 7,H 14) 125.00 0.000004 -0.01 124.99
46. A(N 6,C 7,H 14) 121.44 -0.000047 0.01 121.44
47. A(C 5,N 8,C 7) 103.96 -0.000048 0.00 103.96
48. A(H 16,C 9,H 17) 109.10 -0.000011 -0.00 109.09
49. A(H 15,C 9,H 17) 108.21 0.000019 -0.00 108.21
50. A(N 2,C 9,H 17) 111.10 0.000011 0.00 111.10
51. A(H 15,C 9,H 16) 111.18 0.000008 0.00 111.18
52. A(N 2,C 9,H 16) 108.18 -0.000011 -0.00 108.18
53. A(N 2,C 9,H 15) 109.09 -0.000015 0.01 109.10
54. A(N 6,C 12,H 18) 109.67 0.000001 0.01 109.68
55. A(N 6,C 12,H 13) 109.10 0.000103 -0.00 109.10
56. A(H 18,C 12,H 19) 107.79 -0.000057 -0.01 107.79
57. A(H 13,C 12,H 19) 109.39 0.000008 -0.01 109.38
58. A(N 6,C 12,H 19) 110.78 -0.000010 0.01 110.79
59. A(H 13,C 12,H 18) 110.10 -0.000048 -0.00 110.09
60. D(O 10,C 1,N 0,C 3) -179.83 -0.000116 0.05 -179.79
61. D(N 2,C 1,N 0,C 3) 0.74 0.000082 -0.29 0.45
62. D(O 10,C 1,N 0,H 20) 0.34 -0.000117 0.22 0.55
63. D(N 2,C 1,N 0,H 20) -179.09 0.000081 -0.12 -179.22
64. D(C 9,N 2,C 1,N 0) -179.60 -0.000081 0.08 -179.52
65. D(C 9,N 2,C 1,O 10) 0.97 0.000117 -0.26 0.72
66. D(C 5,N 2,C 1,O 10) 179.37 0.000087 -0.06 179.30
67. D(C 5,N 2,C 1,N 0) -1.21 -0.000112 0.27 -0.93
68. D(O 11,C 3,N 0,H 20) 0.23 -0.000145 0.16 0.39
69. D(O 11,C 3,N 0,C 1) -179.60 -0.000146 0.33 -179.27
70. D(C 4,C 3,N 0,C 1) 0.35 0.000008 0.15 0.50
71. D(C 4,C 3,N 0,H 20) -179.82 0.000009 -0.02 -179.84
72. D(N 6,C 4,C 3,N 0) -179.17 -0.000097 0.11 -179.05
73. D(C 5,C 4,C 3,O 11) 178.93 0.000098 -0.20 178.73
74. D(C 5,C 4,C 3,N 0) -1.02 -0.000068 -0.00 -1.02
75. D(N 6,C 4,C 3,O 11) 0.79 0.000069 -0.09 0.70
76. D(N 8,C 5,C 4,N 6) -0.04 0.000069 -0.08 -0.12
77. D(N 2,C 5,C 4,N 6) 179.17 0.000060 -0.08 179.09
78. D(N 2,C 5,C 4,C 3) 0.61 0.000038 0.01 0.62
79. D(N 8,C 5,N 2,C 9) -1.94 0.000020 0.05 -1.89
80. D(N 8,C 5,N 2,C 1) 179.71 0.000051 -0.15 179.56
81. D(N 8,C 5,C 4,C 3) -178.60 0.000047 0.01 -178.59
82. D(C 4,C 5,N 2,C 9) 178.98 0.000029 0.05 179.02
83. D(C 4,C 5,N 2,C 1) 0.63 0.000061 -0.15 0.48
84. D(C 12,N 6,C 4,C 5) 177.69 -0.000018 0.02 177.71
85. D(C 12,N 6,C 4,C 3) -3.91 0.000006 -0.08 -4.00
86. D(C 7,N 6,C 4,C 5) 0.12 -0.000055 0.06 0.18
87. D(C 7,N 6,C 4,C 3) 178.52 -0.000031 -0.04 178.47
88. D(H 14,C 7,N 6,C 4) 179.95 0.000031 -0.04 179.91
89. D(N 8,C 7,N 6,C 12) -177.68 -0.000010 0.02 -177.66
90. D(N 8,C 7,N 6,C 4) -0.18 0.000025 -0.02 -0.20
91. D(H 14,C 7,N 6,C 12) 2.45 -0.000004 -0.00 2.45
92. D(C 5,N 8,C 7,H 14) -179.98 0.000010 -0.01 -179.99
93. D(C 5,N 8,C 7,N 6) 0.15 0.000017 -0.03 0.12
94. D(C 7,N 8,C 5,C 4) -0.06 -0.000053 0.07 0.00
95. D(C 7,N 8,C 5,N 2) -179.23 -0.000045 0.07 -179.16
96. D(H 17,C 9,N 2,C 1) 79.83 0.000024 -0.01 79.82
97. D(H 16,C 9,N 2,C 5) 21.19 0.000041 -0.22 20.97
98. D(H 16,C 9,N 2,C 1) -160.45 0.000009 -0.02 -160.46
99. D(H 15,C 9,N 2,C 5) 142.25 0.000034 -0.21 142.04
100. D(H 15,C 9,N 2,C 1) -39.38 0.000002 -0.01 -39.39
101. D(H 19,C 12,N 6,C 4) -73.89 0.000057 -0.02 -73.91
102. D(H 18,C 12,N 6,C 7) -138.00 0.000022 -0.06 -138.06
103. D(H 18,C 12,N 6,C 4) 44.97 -0.000018 -0.01 44.96
104. D(H 13,C 12,N 6,C 7) -17.34 0.000028 -0.06 -17.40
105. D(H 13,C 12,N 6,C 4) 165.63 -0.000013 -0.01 165.62
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.322 %)
Internal coordinates : 0.000 s ( 1.412 %)
B/P matrices and projection : 0.001 s (32.502 %)
Hessian update/contruction : 0.000 s (10.123 %)
Making the step : 0.001 s (28.868 %)
Converting the step to Cartesian: 0.000 s ( 2.914 %)
Storing new data : 0.000 s ( 1.172 %)
Checking convergence : 0.000 s ( 1.472 %)
Final printing : 0.001 s (20.186 %)
Total time : 0.003 s
Time for energy+gradient : 29.722 s
Time for complete geometry iter : 29.751 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.487166 0.623158 -0.140297
C 1.694221 -0.764821 -0.218052
N 0.531498 -1.543185 -0.127669
C 0.296251 1.368060 0.022977
C -0.820955 0.461285 0.125210
C -0.692487 -0.928917 0.045084
N -2.179733 0.690093 0.274466
C -2.767525 -0.542911 0.278916
N -1.900034 -1.548264 0.140662
C 0.651690 -2.993368 -0.188165
O 2.807717 -1.252459 -0.358696
O 0.290622 2.597756 0.058430
C -2.812310 1.986864 0.448646
H -3.900468 1.883944 0.281366
H -3.854432 -0.659125 0.386298
H 1.415825 -3.261829 -0.940156
H -0.335449 -3.410064 -0.456075
H 0.967730 -3.409331 0.791202
H -2.384201 2.709473 -0.270114
H -2.632629 2.378374 1.470176
H 2.346459 1.174152 -0.221005
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.810337 1.177598 -0.265123
1 C 6.0000 0 12.011 3.201614 -1.445302 -0.412059
2 N 7.0000 0 14.007 1.004386 -2.916197 -0.241259
3 C 6.0000 0 12.011 0.559833 2.585258 0.043420
4 C 6.0000 0 12.011 -1.551380 0.871703 0.236612
5 C 6.0000 0 12.011 -1.308610 -1.755399 0.085196
6 N 7.0000 0 14.007 -4.119098 1.304087 0.518665
7 C 6.0000 0 12.011 -5.229865 -1.025953 0.527075
8 N 7.0000 0 14.007 -3.590544 -2.925795 0.265812
9 C 6.0000 0 12.011 1.231515 -5.656645 -0.355581
10 O 8.0000 0 15.999 5.305816 -2.366804 -0.677838
11 O 8.0000 0 15.999 0.549197 4.909048 0.110417
12 C 6.0000 0 12.011 -5.314495 3.754630 0.847818
13 H 1.0000 0 1.008 -7.370816 3.560139 0.531705
14 H 1.0000 0 1.008 -7.283821 -1.245565 0.729997
15 H 1.0000 0 1.008 2.675521 -6.163964 -1.776637
16 H 1.0000 0 1.008 -0.633906 -6.444088 -0.861857
17 H 1.0000 0 1.008 1.828744 -6.442701 1.495154
18 H 1.0000 0 1.008 -4.505488 5.120161 -0.510442
19 H 1.0000 0 1.008 -4.974947 4.494476 2.778229
20 H 1.0000 0 1.008 4.434164 2.218825 -0.417640
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405490621963 0.00000000 0.00000000
N 2 1 0 1.402121498359 114.99156564 0.00000000
C 1 2 3 1.414148383307 130.58965810 0.44597188
C 4 1 2 1.442511639583 109.22582803 0.50325675
C 3 2 1 1.380329040338 119.75932103 359.06382774
N 5 4 1 1.385968098486 131.54043649 180.95011489
C 7 5 4 1.365949964207 105.85510702 178.47419527
N 8 7 5 1.335061605861 113.56561037 359.80539261
C 3 2 1 1.456411826374 118.79295338 180.47600932
O 2 1 3 1.223700820882 122.27199798 179.76428123
O 4 1 2 1.230220523482 122.25615395 180.73387585
C 7 5 4 1.453309206835 125.94024332 356.00662746
H 13 7 5 1.105741089765 109.09657805 165.62155225
H 8 7 5 1.098363854281 121.44339775 179.90913587
H 10 3 2 1.105198629767 109.09833028 320.60344619
H 10 3 2 1.104470080292 108.17890179 199.53341600
H 10 3 2 1.109984519196 111.09963852 79.81411255
H 13 7 5 1.105465955010 109.68032456 44.95900211
H 13 7 5 1.108642273884 110.79308075 286.08630938
H 1 2 3 1.023958541745 113.79144293 180.78591673
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.655992359305 0.00000000 0.00000000
N 2 1 0 2.649625638382 114.99156564 0.00000000
C 1 2 3 2.672353157179 130.58965810 0.44597188
C 4 1 2 2.725951943806 109.22582803 0.50325675
C 3 2 1 2.608443860936 119.75932103 359.06382774
N 5 4 1 2.619100136490 131.54043649 180.95011489
C 7 5 4 2.581271344990 105.85510702 178.47419527
N 8 7 5 2.522900806991 113.56561037 359.80539261
C 3 2 1 2.752219490050 118.79295338 180.47600932
O 2 1 3 2.312459421322 122.27199798 179.76428123
O 4 1 2 2.324779873710 122.25615395 180.73387585
C 7 5 4 2.746356388825 125.94024332 356.00662746
H 13 7 5 2.089547834680 109.09657805 165.62155225
H 8 7 5 2.075606879989 121.44339775 179.90913587
H 10 3 2 2.088522733844 109.09833028 320.60344619
H 10 3 2 2.087145974863 108.17890179 199.53341600
H 10 3 2 2.097566754173 111.09963852 79.81411255
H 13 7 5 2.089027905343 109.68032456 44.95900211
H 13 7 5 2.095030278128 110.79308075 286.08630938
H 1 2 3 1.935001216388 113.79144293 180.78591673
------------------------------------------------------------------------------
___
/ \ - 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4592
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11768
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.884434249385 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.166e-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 ... 103836
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.2 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: 44.1 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: 16.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -639.8906684112955645 0.00e+00 5.25e-05 1.23e-03 8.53e-05 2.1
*** Restarting incremental Fock matrix formation ***
2 -639.8906800180945993 -1.16e-05 1.94e-05 4.16e-04 7.43e-05 2.1
3 -639.8906808309657208 -8.13e-07 3.98e-06 1.38e-04 1.28e-05 1.6
4 -639.8906808041533623 2.68e-08 2.79e-06 1.06e-04 2.98e-05 1.5
5 -639.8906808424339943 -3.83e-08 1.87e-06 6.95e-05 7.80e-06 1.4
6 -639.8906808370284125 5.41e-09 1.08e-06 3.82e-05 1.27e-05 1.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89068084867927 Eh -17412.31065 eV
Components:
Nuclear Repulsion : 805.88443424938509 Eh 21929.23032 eV
Electronic Energy : -1445.77511509806436 Eh -39341.54097 eV
One Electron Energy: -2469.68024213291028 Eh -67203.41594 eV
Two Electron Energy: 1023.90512703484580 Eh 27861.87498 eV
Virial components:
Potential Energy : -1273.73903476230225 Eh -34660.20123 eV
Kinetic Energy : 633.84835391362299 Eh 17247.89058 eV
Virial Ratio : 2.00953276426096
DFT components:
N(Alpha) : 47.000026533624 electrons
N(Beta) : 47.000026533624 electrons
N(Total) : 94.000053067247 electrons
E(X) : -81.787715824338 Eh
E(C) : -3.208281805269 Eh
E(XC) : -84.995997629607 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4056e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8169e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0846e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1566e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2732e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2069e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 11 sec
Finished LeanSCF after 11.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025468190
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.916149038266
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec)
XC gradient ... done ( 9.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000337014 0.000224355 -0.000028216
2 C : 0.000411786 -0.000079641 -0.000049747
3 N : 0.000217848 -0.000329603 -0.000040335
4 C : 0.000255080 0.000410785 -0.000015246
5 C : -0.000262764 0.000042678 0.000028859
6 C : -0.000513743 -0.000066763 0.000050646
7 N : -0.000343501 0.000005826 0.000037424
8 C : -0.000002723 -0.000103787 -0.000003901
9 N : -0.000404576 -0.000303006 0.000024472
10 C : 0.000120174 -0.000529045 -0.000033850
11 O : 0.000438418 -0.000086262 -0.000056431
12 O : 0.000236879 0.000475123 -0.000017325
13 C : -0.000395585 0.000372773 0.000071945
14 H : -0.000078466 0.000076569 0.000006770
15 H : -0.000093821 -0.000055849 0.000006228
16 H : 0.000035352 -0.000095340 -0.000023645
17 H : 0.000014435 -0.000128313 -0.000019029
18 H : 0.000033429 -0.000123559 0.000029012
19 H : -0.000081525 0.000098947 -0.000006565
20 H : -0.000089116 0.000092787 0.000054079
21 H : 0.000165404 0.000101326 -0.000015143
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 ... 0.0016394856
RMS gradient ... 0.0002065558
MAX gradient ... 0.0005290448
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000037165 -0.000098651 0.000068319
2 C : -0.000235213 0.000159152 -0.000182261
3 N : 0.000036876 -0.000046814 0.000049485
4 C : -0.000035163 -0.000207454 0.000007852
5 C : -0.000035926 0.000012344 -0.000066499
6 C : -0.000055187 0.000034317 0.000007380
7 N : 0.000094345 0.000006886 0.000083519
8 C : 0.000094696 -0.000048242 -0.000072018
9 N : 0.000040393 0.000021043 0.000050826
10 C : 0.000023129 0.000074203 -0.000008664
11 O : 0.000131350 -0.000060830 0.000078557
12 O : -0.000006241 0.000109334 0.000019157
13 C : -0.000000716 -0.000087804 0.000012747
14 H : -0.000040184 0.000052750 -0.000003750
15 H : -0.000005972 0.000011644 -0.000002935
16 H : 0.000014071 0.000026064 0.000004978
17 H : -0.000016790 -0.000006635 -0.000004509
18 H : -0.000035785 -0.000028634 0.000020549
19 H : -0.000019185 0.000050989 0.000004685
20 H : 0.000031074 0.000035342 -0.000033931
21 H : -0.000016737 -0.000009004 -0.000033487
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000924997 0.0000307211 -0.0002529432
Norm of the Cartesian gradient ... 0.0005448565
RMS gradient ... 0.0000686455
MAX gradient ... 0.0002352128
-------
TIMINGS
-------
Total SCF gradient time .... 11.895 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.413 sec ( 3.5%)
RI-J Coulomb gradient .... 2.167 sec ( 18.2%)
XC gradient .... 9.279 sec ( 78.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 21
Number of internal coordinates .... 105
Current Energy .... -639.916149038 Eh
Current gradient norm .... 0.000544856 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 .... 0.999985818
Lowest eigenvalues of augmented Hessian:
-0.000000855 0.005406188 0.011828079 0.014819902 0.017306202
Length of the computed step .... 0.005325833
The final length of the internal step .... 0.005325833
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0005197481
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0009654646 RMS(Int)= 0.0005196075
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000427
Previously predicted energy change .... -0.000002781
Actually observed energy change .... -0.000002659
Ratio of predicted to observed change .... 0.956337972
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000026592 0.0000050000 YES
RMS gradient 0.0000366461 0.0001000000 YES
MAX gradient 0.0001344039 0.0003000000 YES
RMS step 0.0005197481 0.0020000000 YES
MAX step 0.0017191500 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.03
Max(Dihed) 0.10 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) 1.4055 -0.000128 0.0002 1.4056
2. B(N 2,C 1) 1.4021 -0.000063 0.0001 1.4022
3. B(C 3,N 0) 1.4141 -0.000027 0.0000 1.4142
4. B(C 4,C 3) 1.4425 -0.000097 0.0001 1.4426
5. B(C 5,C 4) 1.3984 -0.000044 0.0000 1.3985
6. B(C 5,N 2) 1.3803 -0.000029 0.0000 1.3803
7. B(N 6,C 4) 1.3860 -0.000090 0.0001 1.3861
8. B(C 7,N 6) 1.3659 0.000009 -0.0000 1.3659
9. B(N 8,C 7) 1.3351 -0.000043 0.0000 1.3351
10. B(N 8,C 5) 1.3605 -0.000082 0.0001 1.3606
11. B(C 9,N 2) 1.4564 -0.000070 0.0001 1.4565
12. B(O 10,C 1) 1.2237 0.000134 -0.0001 1.2236
13. B(O 11,C 3) 1.2302 0.000111 -0.0001 1.2302
14. B(C 12,N 6) 1.4533 0.000052 -0.0000 1.4533
15. B(H 13,C 12) 1.1057 0.000037 -0.0000 1.1057
16. B(H 14,C 7) 1.0984 0.000004 -0.0000 1.0984
17. B(H 15,C 9) 1.1052 0.000002 0.0000 1.1052
18. B(H 16,C 9) 1.1045 0.000017 -0.0000 1.1044
19. B(H 17,C 9) 1.1100 0.000018 -0.0000 1.1100
20. B(H 18,C 12) 1.1055 0.000021 -0.0001 1.1054
21. B(H 19,C 12) 1.1086 -0.000014 0.0000 1.1087
22. B(H 20,N 0) 1.0240 -0.000016 0.0000 1.0240
23. A(C 1,N 0,C 3) 130.59 -0.000007 0.00 130.59
24. A(C 3,N 0,H 20) 115.62 0.000003 -0.00 115.62
25. A(C 1,N 0,H 20) 113.79 0.000004 -0.00 113.79
26. A(N 0,C 1,N 2) 114.99 0.000016 -0.01 114.99
27. A(N 0,C 1,O 10) 122.27 -0.000007 -0.00 122.27
28. A(N 2,C 1,O 10) 122.74 -0.000009 0.00 122.74
29. A(C 1,N 2,C 9) 118.79 -0.000003 -0.00 118.79
30. A(C 5,N 2,C 9) 121.43 0.000012 -0.00 121.43
31. A(C 1,N 2,C 5) 119.76 -0.000009 0.00 119.76
32. A(N 0,C 3,C 4) 109.23 0.000018 -0.00 109.22
33. A(C 4,C 3,O 11) 128.52 -0.000021 0.00 128.52
34. A(N 0,C 3,O 11) 122.26 0.000002 -0.00 122.26
35. A(C 3,C 4,N 6) 131.54 -0.000009 0.00 131.54
36. A(C 3,C 4,C 5) 123.35 -0.000014 0.00 123.35
37. A(C 5,C 4,N 6) 105.09 0.000024 -0.00 105.09
38. A(N 2,C 5,C 4) 122.08 -0.000004 0.00 122.08
39. A(C 4,C 5,N 8) 111.53 0.000024 -0.00 111.53
40. A(N 2,C 5,N 8) 126.39 -0.000020 0.00 126.39
41. A(C 7,N 6,C 12) 128.15 0.000036 -0.00 128.15
42. A(C 4,N 6,C 12) 125.94 0.000011 -0.00 125.94
43. A(C 4,N 6,C 7) 105.86 -0.000046 0.01 105.86
44. A(N 6,C 7,N 8) 113.57 0.000034 -0.00 113.56
45. A(N 8,C 7,H 14) 124.99 -0.000007 0.00 124.99
46. A(N 6,C 7,H 14) 121.44 -0.000027 0.00 121.44
47. A(C 5,N 8,C 7) 103.96 -0.000035 0.00 103.96
48. A(H 16,C 9,H 17) 109.09 -0.000028 0.01 109.10
49. A(H 15,C 9,H 17) 108.21 0.000021 -0.01 108.20
50. A(N 2,C 9,H 17) 111.10 0.000037 -0.01 111.09
51. A(H 15,C 9,H 16) 111.18 0.000018 -0.00 111.18
52. A(N 2,C 9,H 16) 108.18 -0.000005 0.00 108.18
53. A(N 2,C 9,H 15) 109.10 -0.000041 0.01 109.10
54. A(N 6,C 12,H 18) 109.68 0.000043 -0.01 109.67
55. A(N 6,C 12,H 13) 109.10 0.000080 -0.02 109.07
56. A(H 18,C 12,H 19) 107.79 -0.000067 0.03 107.81
57. A(H 13,C 12,H 19) 109.38 -0.000007 -0.00 109.37
58. A(N 6,C 12,H 19) 110.79 0.000003 -0.00 110.79
59. A(H 13,C 12,H 18) 110.10 -0.000055 0.01 110.11
60. D(O 10,C 1,N 0,C 3) -179.79 0.000043 -0.05 -179.84
61. D(N 2,C 1,N 0,C 3) 0.45 -0.000019 -0.01 0.44
62. D(O 10,C 1,N 0,H 20) 0.55 0.000052 -0.09 0.46
63. D(N 2,C 1,N 0,H 20) -179.21 -0.000010 -0.04 -179.26
64. D(C 9,N 2,C 1,N 0) -179.52 0.000016 -0.00 -179.53
65. D(C 9,N 2,C 1,O 10) 0.71 -0.000046 0.04 0.76
66. D(C 5,N 2,C 1,O 10) 179.30 -0.000044 0.05 179.35
67. D(C 5,N 2,C 1,N 0) -0.94 0.000018 0.01 -0.93
68. D(O 11,C 3,N 0,H 20) 0.39 -0.000014 0.07 0.46
69. D(O 11,C 3,N 0,C 1) -179.27 -0.000005 0.03 -179.24
70. D(C 4,C 3,N 0,C 1) 0.50 0.000007 0.01 0.51
71. D(C 4,C 3,N 0,H 20) -179.84 -0.000002 0.05 -179.79
72. D(N 6,C 4,C 3,N 0) -179.05 -0.000019 0.05 -179.00
73. D(C 5,C 4,C 3,O 11) 178.73 0.000019 -0.03 178.70
74. D(C 5,C 4,C 3,N 0) -1.02 0.000006 -0.01 -1.03
75. D(N 6,C 4,C 3,O 11) 0.70 -0.000006 0.02 0.73
76. D(N 8,C 5,C 4,N 6) -0.12 0.000002 -0.01 -0.13
77. D(N 2,C 5,C 4,N 6) 179.09 0.000013 -0.04 179.06
78. D(N 2,C 5,C 4,C 3) 0.62 -0.000006 0.01 0.63
79. D(N 8,C 5,N 2,C 9) -1.89 0.000007 -0.02 -1.92
80. D(N 8,C 5,N 2,C 1) 179.56 0.000005 -0.03 179.52
81. D(N 8,C 5,C 4,C 3) -178.59 -0.000017 0.03 -178.56
82. D(C 4,C 5,N 2,C 9) 179.02 -0.000006 0.00 179.02
83. D(C 4,C 5,N 2,C 1) 0.47 -0.000008 -0.01 0.46
84. D(C 12,N 6,C 4,C 5) 177.71 0.000001 0.01 177.72
85. D(C 12,N 6,C 4,C 3) -3.99 0.000022 -0.04 -4.03
86. D(C 7,N 6,C 4,C 5) 0.18 -0.000016 0.04 0.22
87. D(C 7,N 6,C 4,C 3) 178.47 0.000005 -0.01 178.46
88. D(H 14,C 7,N 6,C 4) 179.91 0.000009 -0.02 179.89
89. D(N 8,C 7,N 6,C 12) -177.65 0.000010 -0.02 -177.68
90. D(N 8,C 7,N 6,C 4) -0.19 0.000026 -0.05 -0.24
91. D(H 14,C 7,N 6,C 12) 2.45 -0.000007 0.01 2.46
92. D(C 5,N 8,C 7,H 14) -179.99 -0.000007 0.01 -179.98
93. D(C 5,N 8,C 7,N 6) 0.12 -0.000024 0.04 0.16
94. D(C 7,N 8,C 5,C 4) 0.00 0.000012 -0.02 -0.01
95. D(C 7,N 8,C 5,N 2) -179.17 0.000001 0.01 -179.16
96. D(H 17,C 9,N 2,C 1) 79.81 0.000038 -0.09 79.72
97. D(H 16,C 9,N 2,C 5) 20.97 0.000021 -0.10 20.87
98. D(H 16,C 9,N 2,C 1) -160.47 0.000022 -0.09 -160.55
99. D(H 15,C 9,N 2,C 5) 142.04 0.000015 -0.10 141.95
100. D(H 15,C 9,N 2,C 1) -39.40 0.000017 -0.08 -39.48
101. D(H 19,C 12,N 6,C 4) -73.91 0.000048 -0.04 -73.95
102. D(H 18,C 12,N 6,C 7) -138.06 0.000012 -0.05 -138.11
103. D(H 18,C 12,N 6,C 4) 44.96 -0.000006 -0.01 44.94
104. D(H 13,C 12,N 6,C 7) -17.40 0.000021 -0.05 -17.45
105. D(H 13,C 12,N 6,C 4) 165.62 0.000003 -0.02 165.60
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.940 %)
Internal coordinates : 0.000 s ( 1.118 %)
B/P matrices and projection : 0.001 s (32.715 %)
Hessian update/contruction : 0.000 s (11.913 %)
Making the step : 0.001 s (27.737 %)
Converting the step to Cartesian: 0.000 s ( 3.912 %)
Storing new data : 0.000 s ( 1.524 %)
Checking convergence : 0.000 s ( 1.676 %)
Final printing : 0.001 s (18.466 %)
Total time : 0.004 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 10 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.487283 0.623265 -0.140069
C 1.694362 -0.764857 -0.218007
N 0.531549 -1.543188 -0.127461
C 0.296402 1.368245 0.023369
C -0.820849 0.461368 0.125782
C -0.692406 -0.928877 0.045466
N -2.179793 0.690137 0.274395
C -2.767613 -0.542833 0.279124
N -1.900101 -1.548172 0.140598
C 0.651606 -2.993460 -0.188192
O 2.807662 -1.252433 -0.359731
O 0.290805 2.597889 0.058428
C -2.812385 1.986927 0.448294
H -3.900326 1.883705 0.280118
H -3.854527 -0.659011 0.386402
H 1.414434 -3.262032 -0.941470
H -0.335976 -3.410154 -0.454358
H 0.969453 -3.409289 0.790616
H -2.383623 2.709405 -0.270100
H -2.633680 2.378034 1.470166
H 2.346681 1.174218 -0.220169
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692
1 C 6.0000 0 12.011 3.201881 -1.445370 -0.411974
2 N 7.0000 0 14.007 1.004482 -2.916204 -0.240867
3 C 6.0000 0 12.011 0.560119 2.585608 0.044161
4 C 6.0000 0 12.011 -1.551180 0.871860 0.237693
5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918
6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531
7 C 6.0000 0 12.011 -5.230030 -1.025805 0.527468
8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265691
9 C 6.0000 0 12.011 1.231356 -5.656820 -0.355632
10 O 8.0000 0 15.999 5.305713 -2.366755 -0.679792
11 O 8.0000 0 15.999 0.549541 4.909298 0.110414
12 C 6.0000 0 12.011 -5.314638 3.754747 0.847153
13 H 1.0000 0 1.008 -7.370549 3.559687 0.529347
14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730195
15 H 1.0000 0 1.008 2.672894 -6.164346 -1.779120
16 H 1.0000 0 1.008 -0.634903 -6.444258 -0.858612
17 H 1.0000 0 1.008 1.832000 -6.442623 1.494048
18 H 1.0000 0 1.008 -4.504394 5.120033 -0.510415
19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211
20 H 1.0000 0 1.008 4.434584 2.218951 -0.416060
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405645324628 0.00000000 0.00000000
N 2 1 0 1.402188949397 114.98702235 0.00000000
C 1 2 3 1.414179845937 130.59375853 0.43850638
C 4 1 2 1.442624215068 109.22130721 0.51202472
C 3 2 1 1.380343829888 119.76102273 359.06969642
N 5 4 1 1.386055072167 131.54172770 180.99713030
C 7 5 4 1.365931632171 105.86151161 178.46043326
N 8 7 5 1.335092614211 113.56100114 359.75645217
C 3 2 1 1.456499276836 118.79392835 180.47235064
O 2 1 3 1.223622618997 122.27346765 179.71817402
O 4 1 2 1.230156385423 122.25571752 180.76299319
C 7 5 4 1.453298604504 125.93532676 355.96750159
H 13 7 5 1.105691554239 109.07414160 165.60433861
H 8 7 5 1.098356996041 121.44478544 179.89121980
H 10 3 2 1.105199278344 109.10382627 320.51865749
H 10 3 2 1.104443685076 108.18087657 199.44520705
H 10 3 2 1.109958009643 111.09204498 79.72047289
H 13 7 5 1.105396839061 109.67000016 44.94453497
H 13 7 5 1.108658103660 110.78809028 286.04915184
H 1 2 3 1.023977203752 113.78876020 180.74121774
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656284704974 0.00000000 0.00000000
N 2 1 0 2.649753102371 114.98702235 0.00000000
C 1 2 3 2.672412612932 130.59375853 0.43850638
C 4 1 2 2.726164680641 109.22130721 0.51202472
C 3 2 1 2.608471809136 119.76102273 359.06969642
N 5 4 1 2.619264492927 131.54172770 180.99713030
C 7 5 4 2.581236702464 105.86151161 178.46043326
N 8 7 5 2.522959404279 113.56100114 359.75645217
C 3 2 1 2.752384747474 118.79392835 180.47235064
O 2 1 3 2.312311641175 122.27346765 179.71817402
O 4 1 2 2.324658670344 122.25571752 180.76299319
C 7 5 4 2.746336353323 125.93532676 355.96750159
H 13 7 5 2.089454226102 109.07414160 165.60433861
H 8 7 5 2.075593919795 121.44478544 179.89121980
H 10 3 2 2.088523959478 109.10382627 320.51865749
H 10 3 2 2.087096095132 108.18087657 199.44520705
H 10 3 2 2.097516658377 111.09204498 79.72047289
H 13 7 5 2.088897295128 109.67000016 44.94453497
H 13 7 5 2.095060192070 110.78809028 286.04915184
H 1 2 3 1.935036482470 113.78876020 180.74121774
---------------------
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 12C basis set group => 2
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
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H 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 12C basis set group => 2
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
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4592
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 11769
la=0 lb=0: 1339 shell pairs
la=1 lb=0: 1654 shell pairs
la=1 lb=1: 535 shell pairs
la=2 lb=0: 600 shell pairs
la=2 lb=1: 384 shell pairs
la=2 lb=2: 80 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863013982753 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.170e-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 ... 0.008 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 ... 103838
Total number of batches ... 1632
Average number of points per batch ... 63
Average number of grid points per atom ... 4945
Grids setup in 1.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 725
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 222
Nuclear Repulsion ENuc .... 805.8630139828 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: 16.0 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -639.8906805676438125 0.00e+00 1.40e-05 4.62e-04 4.36e-05 1.9
*** Restarting incremental Fock matrix formation ***
2 -639.8906821190869323 -1.55e-06 7.77e-06 1.81e-04 3.69e-05 2.0
3 -639.8906820982258523 2.09e-08 7.34e-06 2.16e-04 7.46e-05 1.4
4 -639.8906821924747419 -9.42e-08 4.81e-06 9.68e-05 3.01e-05 1.4
5 -639.8906822400813326 -4.76e-08 2.02e-06 6.55e-05 1.34e-05 1.3
6 -639.8906822342617033 5.82e-09 1.67e-06 4.38e-05 2.67e-05 1.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -639.89068225037772 Eh -17412.31069 eV
Components:
Nuclear Repulsion : 805.86301398275327 Eh 21928.64744 eV
Electronic Energy : -1445.75369623313100 Eh -39340.95813 eV
One Electron Energy: -2469.63803141298240 Eh -67202.26733 eV
Two Electron Energy: 1023.88433517985140 Eh 27861.30920 eV
Virial components:
Potential Energy : -1273.73831290349290 Eh -34660.18158 eV
Kinetic Energy : 633.84763065311529 Eh 17247.87089 eV
Virial Ratio : 2.00953391841354
DFT components:
N(Alpha) : 47.000026337371 electrons
N(Beta) : 47.000026337371 electrons
N(Total) : 94.000052674742 electrons
E(X) : -81.787539684920 Eh
E(C) : -3.208262559921 Eh
E(XC) : -84.995802244842 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.8196e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3764e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6670e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.1986e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.6657e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.9188e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.735920 -509.8303
1 2.0000 -18.731645 -509.7140
2 2.0000 -14.083816 -383.2401
3 2.0000 -14.060098 -382.5947
4 2.0000 -14.045396 -382.1946
5 2.0000 -14.000437 -380.9713
6 2.0000 -10.027890 -272.8728
7 2.0000 -10.008864 -272.3550
8 2.0000 -9.974767 -271.4272
9 2.0000 -9.974537 -271.4210
10 2.0000 -9.961171 -271.0572
11 2.0000 -9.940035 -270.4821
12 2.0000 -9.937835 -270.4222
13 2.0000 -0.972388 -26.4600
14 2.0000 -0.952759 -25.9259
15 2.0000 -0.937391 -25.5077
16 2.0000 -0.882078 -24.0026
17 2.0000 -0.837983 -22.8027
18 2.0000 -0.820734 -22.3333
19 2.0000 -0.712098 -19.3772
20 2.0000 -0.668229 -18.1834
21 2.0000 -0.653114 -17.7721
22 2.0000 -0.610566 -16.6144
23 2.0000 -0.593654 -16.1541
24 2.0000 -0.540568 -14.7096
25 2.0000 -0.524352 -14.2683
26 2.0000 -0.502866 -13.6837
27 2.0000 -0.456638 -12.4258
28 2.0000 -0.454343 -12.3633
29 2.0000 -0.446190 -12.1414
30 2.0000 -0.427800 -11.6410
31 2.0000 -0.409203 -11.1350
32 2.0000 -0.405616 -11.0374
33 2.0000 -0.385343 -10.4857
34 2.0000 -0.382750 -10.4151
35 2.0000 -0.376272 -10.2389
36 2.0000 -0.371642 -10.1129
37 2.0000 -0.367125 -9.9900
38 2.0000 -0.351861 -9.5746
39 2.0000 -0.343900 -9.3580
40 2.0000 -0.289175 -7.8689
41 2.0000 -0.257319 -7.0020
42 2.0000 -0.253706 -6.9037
43 2.0000 -0.244282 -6.6473
44 2.0000 -0.241467 -6.5706
45 2.0000 -0.216081 -5.8799
46 2.0000 -0.196329 -5.3424
47 0.0000 -0.066371 -1.8061
48 0.0000 -0.015710 -0.4275
49 0.0000 -0.006898 -0.1877
50 0.0000 0.031481 0.8567
51 0.0000 0.050614 1.3773
52 0.0000 0.057191 1.5563
53 0.0000 0.059507 1.6193
54 0.0000 0.077198 2.1007
55 0.0000 0.080828 2.1994
56 0.0000 0.094779 2.5791
57 0.0000 0.103941 2.8284
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.149082
1 C : 0.177795
2 N : -0.253755
3 C : 0.138078
4 C : -0.063777
5 C : 0.062699
6 N : -0.200398
7 C : 0.121781
8 N : -0.142316
9 C : 0.090407
10 O : -0.209829
11 O : -0.187735
12 C : 0.080589
13 H : 0.047164
14 H : 0.030036
15 H : 0.058614
16 H : 0.058740
17 H : 0.052258
18 H : 0.075893
19 H : 0.066242
20 H : 0.146595
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.395760 s : 3.395760
pz : 1.590371 p : 3.736608
px : 1.102286
py : 1.043950
dz2 : 0.002112 d : 0.016714
dxz : 0.001658
dyz : 0.002776
dx2y2 : 0.004890
dxy : 0.005278
1 C s : 2.985743 s : 2.985743
pz : 0.920994 p : 2.709589
px : 0.888089
py : 0.900506
dz2 : 0.007507 d : 0.126873
dxz : 0.024860
dyz : 0.015432
dx2y2 : 0.040695
dxy : 0.038378
2 N s : 3.419318 s : 3.419318
pz : 1.573333 p : 3.808439
px : 1.090679
py : 1.144428
dz2 : 0.002445 d : 0.025998
dxz : 0.004290
dyz : 0.004373
dx2y2 : 0.005976
dxy : 0.008914
3 C s : 2.985910 s : 2.985910
pz : 0.901795 p : 2.764788
px : 0.994306
py : 0.868687
dz2 : 0.006130 d : 0.111224
dxz : 0.009140
dyz : 0.025476
dx2y2 : 0.021713
dxy : 0.048765
4 C s : 3.105005 s : 3.105005
pz : 1.162905 p : 2.910144
px : 0.859596
py : 0.887644
dz2 : 0.004713 d : 0.048629
dxz : 0.010088
dyz : 0.005715
dx2y2 : 0.016202
dxy : 0.011911
5 C s : 3.024140 s : 3.024140
pz : 1.017773 p : 2.837280
px : 0.838424
py : 0.981083
dz2 : 0.005535 d : 0.075881
dxz : 0.016533
dyz : 0.009780
dx2y2 : 0.023717
dxy : 0.020316
6 N s : 3.418522 s : 3.418522
pz : 1.485485 p : 3.750685
px : 1.150720
py : 1.114480
dz2 : 0.002510 d : 0.031191
dxz : 0.006052
dyz : 0.005433
dx2y2 : 0.009028
dxy : 0.008169
7 C s : 3.107959 s : 3.107959
pz : 1.016651 p : 2.703186
px : 0.872249
py : 0.814286
dz2 : 0.004637 d : 0.067074
dxz : 0.005462
dyz : 0.014324
dx2y2 : 0.024945
dxy : 0.017707
8 N s : 3.535697 s : 3.535697
pz : 1.207631 p : 3.577605
px : 0.979662
py : 1.390312
dz2 : 0.003250 d : 0.029014
dxz : 0.004095
dyz : 0.005510
dx2y2 : 0.005671
dxy : 0.010488
9 C s : 3.006532 s : 3.006532
pz : 1.050714 p : 2.868216
px : 1.034083
py : 0.783418
dz2 : 0.005889 d : 0.034845
dxz : 0.004446
dyz : 0.008779
dx2y2 : 0.010918
dxy : 0.004814
10 O s : 3.739482 s : 3.739482
pz : 1.449198 p : 4.452996
px : 1.363612
py : 1.640185
dz2 : 0.002035 d : 0.017351
dxz : 0.004594
dyz : 0.000936
dx2y2 : 0.004827
dxy : 0.004960
11 O s : 3.717844 s : 3.717844
pz : 1.428892 p : 4.453124
px : 1.716004
py : 1.308229
dz2 : 0.001914 d : 0.016767
dxz : 0.000032
dyz : 0.005199
dx2y2 : 0.005842
dxy : 0.003781
12 C s : 3.009196 s : 3.009196
pz : 1.060026 p : 2.875557
px : 0.975391
py : 0.840140
dz2 : 0.006877 d : 0.034658
dxz : 0.002506
dyz : 0.009386
dx2y2 : 0.008429
dxy : 0.007459
13 H s : 0.930562 s : 0.930562
pz : 0.005589 p : 0.022274
px : 0.013423
py : 0.003262
14 H s : 0.948195 s : 0.948195
pz : 0.005323 p : 0.021769
px : 0.014517
py : 0.001928
15 H s : 0.918664 s : 0.918664
pz : 0.009325 p : 0.022721
px : 0.010078
py : 0.003318
16 H s : 0.918330 s : 0.918330
pz : 0.005746 p : 0.022930
px : 0.013043
py : 0.004141
17 H s : 0.925470 s : 0.925470
pz : 0.011822 p : 0.022272
px : 0.006274
py : 0.004176
18 H s : 0.901226 s : 0.901226
pz : 0.008893 p : 0.022880
px : 0.006434
py : 0.007553
19 H s : 0.911460 s : 0.911460
pz : 0.012798 p : 0.022298
px : 0.004970
py : 0.004530
20 H s : 0.811842 s : 0.811842
pz : 0.010259 p : 0.041563
px : 0.019738
py : 0.011566
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.005882
1 C : 0.061007
2 N : -0.005384
3 C : 0.032606
4 C : -0.104765
5 C : 0.009453
6 N : 0.070136
7 C : 0.029713
8 N : -0.125812
9 C : 0.025924
10 O : -0.198363
11 O : -0.197451
12 C : 0.026285
13 H : 0.037821
14 H : 0.026882
15 H : 0.039510
16 H : 0.039230
17 H : 0.035397
18 H : 0.047155
19 H : 0.043078
20 H : 0.101697
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.084496 s : 3.084496
pz : 1.529269 p : 3.861051
px : 1.172779
py : 1.159004
dz2 : 0.005494 d : 0.048571
dxz : 0.003235
dyz : 0.005563
dx2y2 : 0.015776
dxy : 0.018504
1 C s : 2.812180 s : 2.812180
pz : 0.917516 p : 2.836964
px : 0.983515
py : 0.935932
dz2 : 0.016800 d : 0.289850
dxz : 0.048737
dyz : 0.031038
dx2y2 : 0.099147
dxy : 0.094128
2 N s : 3.073190 s : 3.073190
pz : 1.519559 p : 3.867162
px : 1.171767
py : 1.175835
dz2 : 0.005274 d : 0.065032
dxz : 0.008486
dyz : 0.007443
dx2y2 : 0.018775
dxy : 0.025053
3 C s : 2.832364 s : 2.832364
pz : 0.894132 p : 2.873567
px : 0.972885
py : 1.006550
dz2 : 0.014949 d : 0.261463
dxz : 0.018750
dyz : 0.049649
dx2y2 : 0.055173
dxy : 0.122943
4 C s : 2.846254 s : 2.846254
pz : 1.141099 p : 3.128995
px : 0.945970
py : 1.041925
dz2 : 0.011488 d : 0.129516
dxz : 0.020809
dyz : 0.011995
dx2y2 : 0.051062
dxy : 0.034162
5 C s : 2.823138 s : 2.823138
pz : 1.005912 p : 2.985294
px : 0.950007
py : 1.029374
dz2 : 0.012479 d : 0.182116
dxz : 0.032233
dyz : 0.020929
dx2y2 : 0.062694
dxy : 0.053782
6 N s : 3.064232 s : 3.064232
pz : 1.429403 p : 3.791666
px : 1.186522
py : 1.175741
dz2 : 0.004973 d : 0.073966
dxz : 0.012124
dyz : 0.009357
dx2y2 : 0.025030
dxy : 0.022483
7 C s : 2.860826 s : 2.860826
pz : 1.011684 p : 2.953662
px : 1.015127
py : 0.926851
dz2 : 0.010337 d : 0.155798
dxz : 0.008264
dyz : 0.029801
dx2y2 : 0.059353
dxy : 0.048043
8 N s : 3.247149 s : 3.247149
pz : 1.209076 p : 3.818422
px : 1.121343
py : 1.488002
dz2 : 0.006691 d : 0.060241
dxz : 0.009020
dyz : 0.006583
dx2y2 : 0.011927
dxy : 0.026021
9 C s : 2.842526 s : 2.842526
pz : 1.091402 p : 3.041900
px : 1.089832
py : 0.860667
dz2 : 0.015065 d : 0.089649
dxz : 0.012769
dyz : 0.021862
dx2y2 : 0.028275
dxy : 0.011678
10 O s : 3.555044 s : 3.555044
pz : 1.453488 p : 4.612836
px : 1.479051
py : 1.680297
dz2 : 0.004281 d : 0.030482
dxz : 0.006334
dyz : 0.001295
dx2y2 : 0.009050
dxy : 0.009521
11 O s : 3.557920 s : 3.557920
pz : 1.434682 p : 4.609987
px : 1.741956
py : 1.433349
dz2 : 0.004207 d : 0.029544
dxz : 0.000037
dyz : 0.006797
dx2y2 : 0.012658
dxy : 0.005846
12 C s : 2.843262 s : 2.843262
pz : 1.093716 p : 3.041301
px : 1.037369
py : 0.910215
dz2 : 0.018328 d : 0.089152
dxz : 0.005465
dyz : 0.024525
dx2y2 : 0.022595
dxy : 0.018238
13 H s : 0.898064 s : 0.898064
pz : 0.013577 p : 0.064115
px : 0.040910
py : 0.009629
14 H s : 0.904290 s : 0.904290
pz : 0.016116 p : 0.068828
px : 0.044684
py : 0.008029
15 H s : 0.893827 s : 0.893827
pz : 0.026937 p : 0.066663
px : 0.028810
py : 0.010916
16 H s : 0.893536 s : 0.893536
pz : 0.014500 p : 0.067234
px : 0.039300
py : 0.013435
17 H s : 0.900838 s : 0.900838
pz : 0.035418 p : 0.063766
px : 0.014911
py : 0.013436
18 H s : 0.886254 s : 0.886254
pz : 0.025651 p : 0.066591
px : 0.017009
py : 0.023931
19 H s : 0.892660 s : 0.892660
pz : 0.038362 p : 0.064263
px : 0.012030
py : 0.013870
20 H s : 0.778923 s : 0.778923
pz : 0.033774 p : 0.119381
px : 0.055119
py : 0.030488
*****************************
* 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 7.1491 7.0000 -0.1491 3.1770 3.1770 -0.0000
1 C 5.8222 6.0000 0.1778 4.3191 4.3191 -0.0000
2 N 7.2538 7.0000 -0.2538 3.2962 3.2962 0.0000
3 C 5.8619 6.0000 0.1381 4.2842 4.2842 0.0000
4 C 6.0638 6.0000 -0.0638 3.6755 3.6755 0.0000
5 C 5.9373 6.0000 0.0627 4.0614 4.0614 0.0000
6 N 7.2004 7.0000 -0.2004 3.5312 3.5312 0.0000
7 C 5.8782 6.0000 0.1218 3.9565 3.9565 0.0000
8 N 7.1423 7.0000 -0.1423 3.1443 3.1443 0.0000
9 C 5.9096 6.0000 0.0904 3.9073 3.9073 -0.0000
10 O 8.2098 8.0000 -0.2098 2.3227 2.3227 -0.0000
11 O 8.1877 8.0000 -0.1877 2.3746 2.3746 0.0000
12 C 5.9194 6.0000 0.0806 3.8992 3.8992 -0.0000
13 H 0.9528 1.0000 0.0472 0.9933 0.9933 0.0000
14 H 0.9700 1.0000 0.0300 1.0006 1.0006 -0.0000
15 H 0.9414 1.0000 0.0586 1.0094 1.0094 -0.0000
16 H 0.9413 1.0000 0.0587 1.0190 1.0190 0.0000
17 H 0.9477 1.0000 0.0523 0.9897 0.9897 0.0000
18 H 0.9241 1.0000 0.0759 1.0122 1.0122 0.0000
19 H 0.9338 1.0000 0.0662 0.9894 0.9894 0.0000
20 H 0.8534 1.0000 0.1466 1.0186 1.0186 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0721 B( 0-N , 3-C ) : 1.0488 B( 0-N , 20-H ) : 0.8894
B( 1-C , 2-N ) : 1.0470 B( 1-C , 10-O ) : 2.0758 B( 2-N , 5-C ) : 1.1195
B( 2-N , 9-C ) : 0.9621 B( 3-C , 4-C ) : 1.0037 B( 3-C , 11-O ) : 2.1332
B( 4-C , 5-C ) : 1.3217 B( 4-C , 6-N ) : 1.1522 B( 5-C , 8-N ) : 1.4314
B( 6-N , 7-C ) : 1.2592 B( 6-N , 12-C ) : 0.9665 B( 7-C , 8-N ) : 1.5222
B( 7-C , 14-H ) : 0.9666 B( 9-C , 15-H ) : 0.9582 B( 9-C , 16-H ) : 0.9544
B( 9-C , 17-H ) : 0.9706 B( 12-C , 13-H ) : 0.9626 B( 12-C , 18-H ) : 0.9582
B( 12-C , 19-H ) : 0.9642
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 11 sec
Total time .... 11.188 sec
Sum of individual times .... 9.590 sec ( 85.7%)
SCF preparation .... 0.077 sec ( 0.7%)
Fock matrix formation .... 9.403 sec ( 84.0%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 4.049 sec ( 43.1% of F)
XC integration .... 6.850 sec ( 72.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.563 sec ( 37.4% of XC)
Density eval. .... 1.732 sec ( 25.3% of XC)
XC-Functional eval. .... 0.389 sec ( 5.7% of XC)
XC-Potential eval. .... 1.910 sec ( 27.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.006 sec ( 0.1%)
Total Energy calculation .... 0.001 sec ( 0.0%)
Population analysis .... 0.030 sec ( 0.3%)
Orbital Transformation .... 0.010 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.013 sec ( 0.1%)
SOSCF solution .... 0.050 sec ( 0.4%)
Finished LeanSCF after 11.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025467393
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -639.916149643644
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 21
Number of basis functions ... 222
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 ... -0.432148 -0.240939 0.047097
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 : -639.8906822503777221 Eh
Basis : AO
X Y Z
Electronic contribution: 4.530903085 1.566213126 -0.580021192
Nuclear contribution : -6.097000076 -1.461061133 0.784851069
-----------------------------------------
Total Dipole Moment : -1.566096991 0.105151993 0.204829877
-----------------------------------------
Magnitude (a.u.) : 1.582931459
Magnitude (Debye) : 4.023492018
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.044628 0.025375 0.016279
Rotational constants in MHz : 1337.910846 760.709784 488.035225
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.369774 -0.793059 0.021196
x,y,z [Debye]: 3.481689 -2.015795 0.053876
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 14.3 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
It goes without saying that in many instances, there are alternative algorithms to achieve similar
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
own literature research and citing the relevant literature in a scientifically appropriate manner.
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.70019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 344.288 sec (= 5.738 min)
Startup calculation ... 15.048 sec (= 0.251 min) 4.4 %
SCF iterations ... 210.766 sec (= 3.513 min) 61.2 %
Property calculations ... 0.095 sec (= 0.002 min) 0.0 %
SCF Gradient evaluation ... 118.323 sec (= 1.972 min) 34.4 %
Geometry relaxation ... 0.056 sec (= 0.001 min) 0.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 5 minutes 45 seconds 376 msec
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