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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Mon Apr 20 10:26:04 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 7495
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-methylxanthine
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2> * xyzfile 0 1 orca.xyz
| 3>
| 4> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 54
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 91
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,N 0) 1.4456 0.456164
2. B(N 2,C 1) 1.4427 0.461082
3. B(C 3,N 0) 1.4419 0.462485
4. B(C 4,C 3) 1.4528 0.496113
5. B(C 5,C 4) 1.4001 0.601949
6. B(C 5,N 2) 1.4137 0.513013
7. B(N 6,C 4) 1.4115 0.517159
8. B(C 7,N 6) 1.3881 0.563496
9. B(N 8,C 7) 1.3588 0.627452
10. B(N 8,C 5) 1.3914 0.556732
11. B(H 9,N 0) 1.0300 0.402056
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 12) 1.1757 0.262846
18. B(H 16,C 12) 1.1312 0.309504
19. B(H 17,N 2) 1.0300 0.402056
20. A(C 1,N 0,C 3) 121.8642 0.385312
21. A(C 1,N 0,H 9) 119.0679 0.336425
22. A(C 3,N 0,H 9) 119.0679 0.337197
23. A(N 2,C 1,O 10) 119.6768 0.445176
24. A(N 0,C 1,O 10) 120.0642 0.444312
25. A(N 0,C 1,N 2) 120.0932 0.385109
26. A(C 1,N 2,H 17) 122.2702 0.337027
27. A(C 5,N 2,H 17) 122.2702 0.343091
28. A(C 1,N 2,C 5) 115.4596 0.393086
29. A(N 0,C 3,C 4) 113.8560 0.393502
30. A(C 4,C 3,O 11) 126.1818 0.454552
31. A(N 0,C 3,O 11) 119.9556 0.445830
32. A(C 3,C 4,N 6) 131.2808 0.401301
33. A(C 3,C 4,C 5) 123.2739 0.414901
34. A(C 5,C 4,N 6) 105.4453 0.415273
35. A(N 2,C 5,C 4) 122.5591 0.414679
36. A(C 4,C 5,N 8) 109.5687 0.420764
37. A(N 2,C 5,N 8) 127.7964 0.406341
38. A(C 7,N 6,C 12) 123.2854 0.413829
39. A(C 4,N 6,C 12) 128.5435 0.407581
40. A(C 4,N 6,C 7) 108.1341 0.407790
41. A(N 6,C 7,N 8) 109.4483 0.422048
42. A(N 8,C 7,H 14) 124.0932 0.350487
43. A(N 6,C 7,H 14) 126.4579 0.344201
44. A(C 5,N 8,C 7) 107.4023 0.421139
45. A(H 15,C 12,H 16) 100.7287 0.270626
46. A(H 13,C 12,H 16) 107.7018 0.285983
47. A(N 6,C 12,H 16) 113.9779 0.336346
48. A(H 13,C 12,H 15) 104.8249 0.278831
49. A(N 6,C 12,H 15) 110.9315 0.327365
50. A(N 6,C 12,H 13) 117.0721 0.347520
51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
52. D(N 2,C 1,N 0,H 9) -160.8930 0.016390
53. D(O 10,C 1,N 0,H 9) 14.4119 0.016390
54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
55. D(H 17,N 2,C 1,N 0) 160.4893 0.016749
56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749
57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749
58. D(H 17,N 2,C 1,O 10) -14.8338 0.016749
59. D(O 11,C 3,N 0,H 9) -8.4515 0.016852
60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852
61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852
62. D(C 4,C 3,N 0,H 9) 170.6694 0.016852
63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762
64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762
65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762
66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762
67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988
68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988
69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988
70. D(N 8,C 5,N 2,H 17) 8.5334 0.020844
71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844
72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988
73. D(C 4,C 5,N 2,H 17) -167.9610 0.020844
74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
75. D(C 12,N 6,C 4,C 5) 178.1918 0.021195
76. D(C 12,N 6,C 4,C 3) -1.7246 0.021195
77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195
78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195
79. D(H 14,C 7,N 6,C 4) 179.9648 0.025377
80. D(N 8,C 7,N 6,C 12) -178.2760 0.025377
81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
82. D(H 14,C 7,N 6,C 12) 2.0071 0.025377
83. D(C 5,N 8,C 7,H 14) 179.8515 0.028935
84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935
85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443
86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443
87. D(H 16,C 12,N 6,C 4) -69.2627 0.027401
88. D(H 15,C 12,N 6,C 7) -138.8985 0.027401
89. D(H 15,C 12,N 6,C 4) 43.5833 0.027401
90. D(H 13,C 12,N 6,C 7) -18.6900 0.027401
91. D(H 13,C 12,N 6,C 4) 163.7918 0.027401
-----------------------------------------------------------------
Number of atoms .... 18
Number of degrees of freedom .... 91
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.580800 0.702700 -0.227900
C 1.706200 -0.737400 -0.212600
N 0.534000 -1.567100 -0.350300
C 0.323100 1.360000 0.027400
C -0.812300 0.455300 0.081700
C -0.696700 -0.932200 -0.066200
N -2.188600 0.699000 0.278300
C -2.851200 -0.520500 0.253200
N -1.953700 -1.518800 0.042600
H 2.413454 1.275435 -0.426803
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 -2.412300 2.747800 -0.201700
H -2.604200 2.362100 1.522100
H 0.590022 -2.555035 -0.636213
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669
1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756
2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971
3 C 6.0000 0 12.011 0.610571 2.570028 0.051778
4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391
5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100
6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911
7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479
8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502
9 H 1.0000 0 1.008 4.560766 2.410223 -0.806542
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 -4.558586 5.192589 -0.381158
16 H 1.0000 0 1.008 -4.921225 4.463722 2.876352
17 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.445630402281 0.00000000 0.00000000
N 2 1 0 1.442711412584 120.09319559 0.00000000
C 1 2 3 1.441884416311 121.86418049 19.10701699
C 4 1 2 1.452777938984 113.85604766 350.66936348
C 5 4 1 1.400140714357 123.27386094 1.52279710
N 5 4 1 1.411468363089 131.28083079 181.42635102
C 7 5 4 1.388109873173 108.13414035 180.45832195
N 8 7 5 1.358845649807 109.44825229 359.68163997
H 1 2 3 1.029999971397 119.06790976 199.10701699
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 13 7 5 1.175695553539 110.93145180 43.58330574
H 13 7 5 1.131215543681 113.97791739 290.73731060
H 3 2 1 1.029999971352 122.27021434 160.48929647
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.731845551182 0.00000000 0.00000000
N 2 1 0 2.726329460066 120.09319559 0.00000000
C 1 2 3 2.724766663596 121.86418049 19.10701699
C 4 1 2 2.745352438083 113.85604766 350.66936348
C 5 4 1 2.645882499088 123.27386094 1.52279710
N 5 4 1 2.667288652932 131.28083079 181.42635102
C 7 5 4 2.623147504089 108.13414035 180.45832195
N 8 7 5 2.567846136406 109.44825229 359.68163997
H 1 2 3 1.946417863886 119.06790976 199.10701699
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 13 7 5 2.221742613058 110.93145180 43.58330574
H 13 7 5 2.137687575992 113.97791739 290.73731060
H 3 2 1 1.946417863802 122.27021434 160.48929647
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3626
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9509
la=0 lb=0: 1032 shell pairs
la=1 lb=0: 1294 shell pairs
la=1 lb=1: 426 shell pairs
la=2 lb=0: 486 shell pairs
la=2 lb=1: 321 shell pairs
la=2 lb=2: 67 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.05
MB left = 4087.95
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 687.908937734759 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.804e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91593
Total number of batches ... 1439
Average number of points per batch ... 63
Average number of grid points per atom ... 5088
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.1 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 .... 654
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 198
Nuclear Repulsion ENuc .... 687.9089377348 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.2 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 85.997522375
EX = -74.889401339
EC = -2.914469397
EX+EC = -77.803870736
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.3135956403351656 0.00e+00 5.95e-03 1.81e-01 2.69e-01 0.700 1.3
2 -600.4813605741229594 -1.68e-01 3.00e-03 8.59e-02 7.11e-02 0.700 1.2
***Turning on AO-DIIS***
3 -600.5209107941860793 -3.96e-02 8.62e-04 1.57e-02 3.31e-02 0.700 1.4
4 -600.5538355465217819 -3.29e-02 1.45e-03 2.97e-02 3.52e-02 0.000 1.5
5 -600.6331117054743345 -7.93e-02 4.57e-04 8.66e-03 1.13e-02 0.000 1.2
6 -600.6341411909648969 -1.03e-03 1.66e-04 4.72e-03 4.28e-03 0.000 1.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -600.6342590108714603 -1.18e-04 6.82e-05 1.62e-03 1.70e-03 1.1
*** Restarting incremental Fock matrix formation ***
8 -600.6342773899758640 -1.84e-05 6.12e-05 1.35e-03 2.44e-04 1.3
9 -600.6342757253745503 1.66e-06 3.12e-05 9.06e-04 3.72e-04 1.0
10 -600.6342794118717165 -3.69e-06 3.22e-05 7.33e-04 2.00e-04 1.1
11 -600.6342784513343531 9.61e-07 1.76e-05 5.16e-04 2.33e-04 1.1
12 -600.6342803392700489 -1.89e-06 1.44e-05 3.43e-04 4.96e-05 1.2
13 -600.6342801742235906 1.65e-07 8.81e-06 2.64e-04 6.29e-05 1.3
14 -600.6342804554593613 -2.81e-07 7.23e-06 1.81e-04 3.40e-05 1.3
15 -600.6342803894664257 6.60e-08 4.55e-06 9.48e-05 3.63e-05 1.3
16 -600.6342804898248460 -1.00e-07 1.65e-06 4.55e-05 8.63e-06 1.2
17 -600.6342804800136719 9.81e-09 1.13e-06 3.32e-05 1.97e-05 1.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.63428048904291 Eh -16344.08969 eV
Components:
Nuclear Repulsion : 687.90893773475852 Eh 18718.95385 eV
Electronic Energy : -1288.54321822380143 Eh -35063.04354 eV
One Electron Energy: -2182.21920770401812 Eh -59381.20352 eV
Two Electron Energy: 893.67598948021657 Eh 24318.15999 eV
Virial components:
Potential Energy : -1195.29247083679184 Eh -32525.56170 eV
Kinetic Energy : 594.65819034774893 Eh 16181.47201 eV
Virial Ratio : 2.01004962218346
DFT components:
N(Alpha) : 43.000013325152 electrons
N(Beta) : 43.000013325152 electrons
N(Total) : 86.000026650304 electrons
E(X) : -75.827744820619 Eh
E(C) : -2.935536978812 Eh
E(XC) : -78.763281799431 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.8112e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3238e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1329e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6962e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9665e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5770e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.739138 -509.9179
1 2.0000 -18.738318 -509.8956
2 2.0000 -14.086717 -383.3191
3 2.0000 -14.061976 -382.6458
4 2.0000 -14.052585 -382.3903
5 2.0000 -13.999196 -380.9375
6 2.0000 -10.041396 -273.2403
7 2.0000 -10.013859 -272.4910
8 2.0000 -9.981895 -271.6212
9 2.0000 -9.978720 -271.5348
10 2.0000 -9.956977 -270.9431
11 2.0000 -9.949542 -270.7408
12 2.0000 -0.966912 -26.3110
13 2.0000 -0.949009 -25.8238
14 2.0000 -0.940080 -25.5809
15 2.0000 -0.867288 -23.6001
16 2.0000 -0.828615 -22.5478
17 2.0000 -0.809918 -22.0390
18 2.0000 -0.709592 -19.3090
19 2.0000 -0.654864 -17.8198
20 2.0000 -0.604547 -16.4506
21 2.0000 -0.584741 -15.9116
22 2.0000 -0.571352 -15.5473
23 2.0000 -0.519169 -14.1273
24 2.0000 -0.514205 -13.9922
25 2.0000 -0.487177 -13.2568
26 2.0000 -0.453649 -12.3444
27 2.0000 -0.444650 -12.0995
28 2.0000 -0.431888 -11.7523
29 2.0000 -0.415158 -11.2970
30 2.0000 -0.407331 -11.0840
31 2.0000 -0.378844 -10.3089
32 2.0000 -0.373809 -10.1719
33 2.0000 -0.366054 -9.9608
34 2.0000 -0.358980 -9.7683
35 2.0000 -0.354648 -9.6505
36 2.0000 -0.293255 -7.9799
37 2.0000 -0.253658 -6.9024
38 2.0000 -0.248067 -6.7502
39 2.0000 -0.245309 -6.6752
40 2.0000 -0.238649 -6.4940
41 2.0000 -0.216308 -5.8860
42 2.0000 -0.203790 -5.5454
43 0.0000 -0.074325 -2.0225
44 0.0000 -0.032926 -0.8960
45 0.0000 -0.013952 -0.3796
46 0.0000 0.023672 0.6441
47 0.0000 0.034597 0.9414
48 0.0000 0.046536 1.2663
49 0.0000 0.053548 1.4571
50 0.0000 0.063802 1.7361
51 0.0000 0.077293 2.1032
52 0.0000 0.097044 2.6407
53 0.0000 0.107484 2.9248
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.179923
1 C : 0.165728
2 N : -0.137473
3 C : 0.142821
4 C : -0.041152
5 C : 0.068218
6 N : -0.190709
7 C : 0.135094
8 N : -0.182434
9 H : 0.157449
10 O : -0.186933
11 O : -0.175584
12 C : 0.040886
13 H : 0.044309
14 H : 0.047334
15 H : 0.072534
16 H : 0.061238
17 H : 0.158599
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.420857 s : 3.420857
pz : 1.594214 p : 3.744130
px : 1.107807
py : 1.042109
dz2 : 0.001971 d : 0.014936
dxz : 0.001643
dyz : 0.002300
dx2y2 : 0.004614
dxy : 0.004406
1 C s : 3.017162 s : 3.017162
pz : 0.912450 p : 2.697564
px : 0.878942
py : 0.906172
dz2 : 0.006748 d : 0.119546
dxz : 0.022509
dyz : 0.014327
dx2y2 : 0.039813
dxy : 0.036149
2 N s : 3.391690 s : 3.391690
pz : 1.580535 p : 3.729289
px : 1.069883
py : 1.078871
dz2 : 0.002005 d : 0.016494
dxz : 0.003558
dyz : 0.001569
dx2y2 : 0.004495
dxy : 0.004867
3 C s : 2.994993 s : 2.994993
pz : 0.895518 p : 2.753249
px : 0.968816
py : 0.888915
dz2 : 0.006668 d : 0.108937
dxz : 0.009736
dyz : 0.024150
dx2y2 : 0.022293
dxy : 0.046090
4 C s : 3.096790 s : 3.096790
pz : 1.164939 p : 2.898169
px : 0.843837
py : 0.889392
dz2 : 0.004700 d : 0.046194
dxz : 0.009053
dyz : 0.005718
dx2y2 : 0.015298
dxy : 0.011424
5 C s : 3.041511 s : 3.041511
pz : 1.011376 p : 2.819330
px : 0.821562
py : 0.986391
dz2 : 0.005753 d : 0.070942
dxz : 0.014950
dyz : 0.009291
dx2y2 : 0.021479
dxy : 0.019469
6 N s : 3.417197 s : 3.417197
pz : 1.487786 p : 3.742104
px : 1.139111
py : 1.115207
dz2 : 0.002667 d : 0.031408
dxz : 0.006021
dyz : 0.005598
dx2y2 : 0.008869
dxy : 0.008253
7 C s : 3.115369 s : 3.115369
pz : 1.021974 p : 2.687961
px : 0.866965
py : 0.799022
dz2 : 0.004648 d : 0.061577
dxz : 0.005081
dyz : 0.012584
dx2y2 : 0.021779
dxy : 0.017485
8 N s : 3.557343 s : 3.557343
pz : 1.196265 p : 3.598791
px : 0.970749
py : 1.431777
dz2 : 0.003205 d : 0.026300
dxz : 0.003747
dyz : 0.004961
dx2y2 : 0.005020
dxy : 0.009366
9 H s : 0.801517 s : 0.801517
pz : 0.011299 p : 0.041035
px : 0.018496
py : 0.011240
10 O s : 3.739291 s : 3.739291
pz : 1.413923 p : 4.430346
px : 1.375179
py : 1.641245
dz2 : 0.001962 d : 0.017296
dxz : 0.004494
dyz : 0.001020
dx2y2 : 0.004714
dxy : 0.005105
11 O s : 3.716950 s : 3.716950
pz : 1.408302 p : 4.441484
px : 1.716806
py : 1.316376
dz2 : 0.001994 d : 0.017150
dxz : 0.000081
dyz : 0.005372
dx2y2 : 0.005852
dxy : 0.003850
12 C s : 3.008145 s : 3.008145
pz : 1.062406 p : 2.913045
px : 0.978614
py : 0.872026
dz2 : 0.006733 d : 0.037924
dxz : 0.002657
dyz : 0.011032
dx2y2 : 0.009451
dxy : 0.008052
13 H s : 0.931495 s : 0.931495
pz : 0.006301 p : 0.024196
px : 0.014191
py : 0.003703
14 H s : 0.930279 s : 0.930279
pz : 0.005488 p : 0.022387
px : 0.014604
py : 0.002294
15 H s : 0.906982 s : 0.906982
pz : 0.007527 p : 0.020484
px : 0.005527
py : 0.007429
16 H s : 0.917015 s : 0.917015
pz : 0.012002 p : 0.021747
px : 0.004891
py : 0.004854
17 H s : 0.799363 s : 0.799363
pz : 0.012660 p : 0.042038
px : 0.005094
py : 0.024284
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.018927
1 C : 0.083753
2 N : 0.000723
3 C : 0.039027
4 C : -0.096566
5 C : 0.017947
6 N : 0.070979
7 C : 0.040013
8 N : -0.146338
9 H : 0.108907
10 O : -0.184430
11 O : -0.182437
12 C : -0.008700
13 H : 0.032233
14 H : 0.034428
15 H : 0.055030
16 H : 0.041775
17 H : 0.112584
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.107066 s : 3.107066
pz : 1.541563 p : 3.868871
px : 1.180351
py : 1.146956
dz2 : 0.004808 d : 0.042990
dxz : 0.003371
dyz : 0.004671
dx2y2 : 0.014976
dxy : 0.015164
1 C s : 2.838052 s : 2.838052
pz : 0.904025 p : 2.810952
px : 0.971566
py : 0.935361
dz2 : 0.014974 d : 0.267243
dxz : 0.042868
dyz : 0.027834
dx2y2 : 0.094794
dxy : 0.086774
2 N s : 3.078727 s : 3.078727
pz : 1.539333 p : 3.874769
px : 1.151951
py : 1.183486
dz2 : 0.004199 d : 0.045780
dxz : 0.007390
dyz : 0.003261
dx2y2 : 0.014931
dxy : 0.016000
3 C s : 2.843457 s : 2.843457
pz : 0.890040 p : 2.863102
px : 0.962445
py : 1.010617
dz2 : 0.015665 d : 0.254415
dxz : 0.020025
dyz : 0.047176
dx2y2 : 0.057063
dxy : 0.114485
4 C s : 2.852340 s : 2.852340
pz : 1.144843 p : 3.121956
px : 0.935619
py : 1.041494
dz2 : 0.011232 d : 0.122270
dxz : 0.018625
dyz : 0.011995
dx2y2 : 0.047898
dxy : 0.032520
5 C s : 2.842243 s : 2.842243
pz : 1.001295 p : 2.973430
px : 0.943620
py : 1.028515
dz2 : 0.012549 d : 0.166381
dxz : 0.028783
dyz : 0.019690
dx2y2 : 0.056326
dxy : 0.049033
6 N s : 3.058783 s : 3.058783
pz : 1.434082 p : 3.794851
px : 1.175694
py : 1.185075
dz2 : 0.005177 d : 0.075387
dxz : 0.012034
dyz : 0.010194
dx2y2 : 0.024573
dxy : 0.023408
7 C s : 2.876392 s : 2.876392
pz : 1.017464 p : 2.942178
px : 1.013095
py : 0.911618
dz2 : 0.009937 d : 0.141417
dxz : 0.008111
dyz : 0.025986
dx2y2 : 0.049818
dxy : 0.047565
8 N s : 3.266405 s : 3.266405
pz : 1.202408 p : 3.825452
px : 1.111157
py : 1.511887
dz2 : 0.006256 d : 0.054481
dxz : 0.008130
dyz : 0.006101
dx2y2 : 0.010617
dxy : 0.023377
9 H s : 0.772256 s : 0.772256
pz : 0.034959 p : 0.118836
px : 0.052610
py : 0.031267
10 O s : 3.558989 s : 3.558989
pz : 1.416859 p : 4.595109
px : 1.492954
py : 1.685296
dz2 : 0.004351 d : 0.030332
dxz : 0.005932
dyz : 0.001342
dx2y2 : 0.008653
dxy : 0.010054
11 O s : 3.552839 s : 3.552839
pz : 1.414626 p : 4.599411
px : 1.741144
py : 1.443640
dz2 : 0.004244 d : 0.030187
dxz : 0.000113
dyz : 0.007260
dx2y2 : 0.012627
dxy : 0.005944
12 C s : 2.834961 s : 2.834961
pz : 1.089427 p : 3.074117
px : 1.049689
py : 0.935001
dz2 : 0.018092 d : 0.099622
dxz : 0.005684
dyz : 0.029447
dx2y2 : 0.025643
dxy : 0.020756
13 H s : 0.897357 s : 0.897357
pz : 0.016019 p : 0.070411
px : 0.043282
py : 0.011110
14 H s : 0.894917 s : 0.894917
pz : 0.016413 p : 0.070655
px : 0.045392
py : 0.008850
15 H s : 0.888879 s : 0.888879
pz : 0.020266 p : 0.056092
px : 0.012945
py : 0.022881
16 H s : 0.896390 s : 0.896390
pz : 0.035555 p : 0.061835
px : 0.011526
py : 0.014754
17 H s : 0.767998 s : 0.767998
pz : 0.037467 p : 0.119418
px : 0.014299
py : 0.067652
*****************************
* 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 7.1799 7.0000 -0.1799 3.1345 3.1345 0.0000
1 C 5.8343 6.0000 0.1657 4.3467 4.3467 -0.0000
2 N 7.1375 7.0000 -0.1375 3.2136 3.2136 -0.0000
3 C 5.8572 6.0000 0.1428 4.2717 4.2717 -0.0000
4 C 6.0412 6.0000 -0.0412 3.6534 3.6534 -0.0000
5 C 5.9318 6.0000 0.0682 4.0660 4.0660 -0.0000
6 N 7.1907 7.0000 -0.1907 3.5390 3.5390 0.0000
7 C 5.8649 6.0000 0.1351 3.9272 3.9272 -0.0000
8 N 7.1824 7.0000 -0.1824 3.1167 3.1167 -0.0000
9 H 0.8426 1.0000 0.1574 1.0117 1.0117 0.0000
10 O 8.1869 8.0000 -0.1869 2.3345 2.3345 -0.0000
11 O 8.1756 8.0000 -0.1756 2.3768 2.3768 -0.0000
12 C 5.9591 6.0000 0.0409 3.9247 3.9247 -0.0000
13 H 0.9557 1.0000 0.0443 0.9915 0.9915 -0.0000
14 H 0.9527 1.0000 0.0473 0.9991 0.9991 -0.0000
15 H 0.9275 1.0000 0.0725 1.0017 1.0017 -0.0000
16 H 0.9388 1.0000 0.0612 0.9862 0.9862 -0.0000
17 H 0.8414 1.0000 0.1586 1.0046 1.0046 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0500 B( 0-N , 3-C ) : 1.0376 B( 0-N , 9-H ) : 0.8915
B( 1-C , 2-N ) : 1.0433 B( 1-C , 10-O ) : 2.1281 B( 2-N , 5-C ) : 1.1129
B( 2-N , 17-H ) : 0.9021 B( 3-C , 4-C ) : 0.9991 B( 3-C , 11-O ) : 2.1388
B( 4-C , 5-C ) : 1.3240 B( 4-C , 6-N ) : 1.1346 B( 5-C , 8-N ) : 1.4307
B( 6-N , 7-C ) : 1.2282 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5165
B( 7-C , 14-H ) : 0.9677 B( 12-C , 13-H ) : 0.9614 B( 12-C , 15-H ) : 0.9477
B( 12-C , 16-H ) : 0.9538
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 21 sec
Total time .... 21.801 sec
Sum of individual times .... 20.775 sec ( 95.3%)
SCF preparation .... 0.058 sec ( 0.3%)
Fock matrix formation .... 20.530 sec ( 94.2%)
Startup .... 0.003 sec ( 0.0% of F)
Split-RI-J .... 7.673 sec ( 37.4% of F)
XC integration .... 13.776 sec ( 67.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 5.062 sec ( 36.7% of XC)
Density eval. .... 3.294 sec ( 23.9% of XC)
XC-Functional eval. .... 0.832 sec ( 6.0% of XC)
XC-Potential eval. .... 4.011 sec ( 29.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.019 sec ( 0.1%)
Total Energy calculation .... 0.004 sec ( 0.0%)
Population analysis .... 0.006 sec ( 0.0%)
Orbital Transformation .... 0.013 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.076 sec ( 0.4%)
SOSCF solution .... 0.068 sec ( 0.3%)
Finished LeanSCF after 21.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021365223
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.655645712474
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000326702 0.000141680 -0.000030311
2 C : 0.000385974 -0.000158708 -0.000037135
3 N : 0.000214121 -0.000334388 -0.000068693
4 C : 0.000271286 0.000356079 -0.000008513
5 C : -0.000103986 0.000022061 0.000008862
6 C : -0.000118033 -0.000280077 -0.000020908
7 N : -0.000362947 0.000031624 0.000047099
8 C : -0.000372619 -0.000151971 0.000033550
9 N : -0.000290101 -0.000365629 -0.000000753
10 H : 0.000149646 0.000088827 -0.000029360
11 O : 0.000348673 -0.000166285 -0.000008434
12 O : 0.000231098 0.000459128 0.000008312
13 C : -0.000367618 0.000379648 0.000076013
14 H : -0.000080711 0.000071027 0.000010059
15 H : -0.000098690 -0.000059998 0.000006897
16 H : -0.000092458 0.000074418 0.000014497
17 H : -0.000086976 0.000082838 0.000052164
18 H : 0.000046638 -0.000190274 -0.000053345
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 ... 0.0014538381
RMS gradient ... 0.0001978423
MAX gradient ... 0.0004591276
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.048051831 0.037473560 -0.005447183
2 C : -0.023315150 0.012517610 0.015395555
3 N : 0.016852817 -0.050745741 -0.015363785
4 C : -0.013466335 -0.007382414 0.005698832
5 C : 0.004612582 0.008340440 -0.002747770
6 C : 0.027047889 0.015298892 0.007156612
7 N : -0.001141188 0.039248376 0.003167539
8 C : -0.064978093 0.010116268 0.009546955
9 N : -0.004867516 -0.001666745 0.002342665
10 H : 0.003431230 0.006096887 -0.007350440
11 O : 0.004324106 -0.003031805 0.002576521
12 O : 0.002883026 -0.011857904 -0.000216556
13 C : -0.027311702 -0.088120028 0.001344855
14 H : 0.018318908 0.011860369 0.002827596
15 H : 0.001535271 -0.005096906 -0.000598300
16 H : 0.010183667 0.025266011 -0.016937268
17 H : 0.002539965 0.009352644 0.006571230
18 H : -0.004701307 -0.007669513 -0.007967060
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000100974 -0.0000005316 0.0001659332
Norm of the Cartesian gradient ... 0.1605649259
RMS gradient ... 0.0218501188
MAX gradient ... 0.0881200281
-------
TIMINGS
-------
Total SCF gradient time .... 9.060 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.258 sec ( 2.8%)
RI-J Coulomb gradient .... 1.650 sec ( 18.2%)
XC gradient .... 7.122 sec ( 78.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.655645712 Eh
Current gradient norm .... 0.160564926 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 .... 0.947864081
Lowest eigenvalues of augmented Hessian:
-0.034219226 0.016774876 0.016826855 0.016961204 0.017736025
Length of the computed step .... 0.336203148
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015590
iter: 5 x= 0.006225 g= 402.654429 f(x)= 1.567970
iter: 10 x= -0.048134 g= 1.639655 f(x)= 0.018910
iter: 15 x= -0.051931 g= 0.935470 f(x)= 0.000000
The output lambda is .... -0.051931 (15 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0314485451
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0480899711 RMS(Int)= 0.6590126467
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0127805775 0.0001000000 NO
MAX gradient 0.0390462922 0.0003000000 NO
RMS step 0.0314485451 0.0020000000 NO
MAX step 0.1012510335 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0536 Max(Angles) 3.82
Max(Dihed) 3.73 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 0.025315 -0.0262 1.4194
2. B(N 2,C 1) 1.4427 0.028376 -0.0292 1.4135
3. B(C 3,N 0) 1.4419 0.015549 -0.0160 1.4259
4. B(C 4,C 3) 1.4528 0.009258 -0.0090 1.4437
5. B(C 5,C 4) 1.4001 0.005947 -0.0045 1.3956
6. B(C 5,N 2) 1.4137 0.029181 -0.0273 1.3863
7. B(N 6,C 4) 1.4115 0.029501 -0.0269 1.3845
8. B(C 7,N 6) 1.3881 0.013237 -0.0115 1.3766
9. B(N 8,C 7) 1.3588 0.022861 -0.0183 1.3405
10. B(N 8,C 5) 1.3914 0.032448 -0.0284 1.3630
11. B(H 9,N 0) 1.0300 0.007583 -0.0088 1.0212
12. B(O 10,C 1) 1.2235 0.005290 -0.0026 1.2209
13. B(O 11,C 3) 1.2221 -0.011897 0.0058 1.2279
14. B(C 12,N 6) 1.3889 -0.039046 0.0337 1.4226
15. B(H 13,C 12) 1.0781 -0.018255 0.0226 1.1006
16. B(H 14,C 7) 1.0944 -0.000839 0.0011 1.0955
17. B(H 15,C 12) 1.1757 0.031872 -0.0536 1.1221
18. B(H 16,C 12) 1.1312 0.010126 -0.0148 1.1164
19. B(H 17,N 2) 1.0300 0.009313 -0.0109 1.0191
20. A(C 1,N 0,C 3) 121.86 -0.027462 3.82 125.68
21. A(C 1,N 0,H 9) 119.07 0.016144 -2.27 116.80
22. A(C 3,N 0,H 9) 119.07 0.011318 -1.55 117.52
23. A(N 2,C 1,O 10) 119.68 -0.012207 1.59 121.27
24. A(N 0,C 1,O 10) 120.06 -0.010449 1.38 121.45
25. A(N 0,C 1,N 2) 120.09 0.022418 -2.84 117.25
26. A(C 1,N 2,H 17) 122.27 0.014969 -2.10 120.17
27. A(C 5,N 2,H 17) 122.27 0.005713 -0.73 121.54
28. A(C 1,N 2,C 5) 115.46 -0.020682 2.83 118.29
29. A(N 0,C 3,C 4) 113.86 0.019386 -2.36 111.50
30. A(C 4,C 3,O 11) 126.18 -0.006975 0.86 127.04
31. A(N 0,C 3,O 11) 119.96 -0.012406 1.50 121.45
32. A(C 3,C 4,N 6) 131.28 0.001947 -0.30 130.98
33. A(C 3,C 4,C 5) 123.27 -0.003010 0.33 123.60
34. A(C 5,C 4,N 6) 105.45 0.001062 -0.03 105.42
35. A(N 2,C 5,C 4) 122.56 0.008270 -0.94 121.62
36. A(C 4,C 5,N 8) 109.57 -0.014353 1.77 111.34
37. A(N 2,C 5,N 8) 127.80 0.006046 -0.77 127.02
38. A(C 7,N 6,C 12) 123.29 -0.019620 2.40 125.69
39. A(C 4,N 6,C 12) 128.54 0.003272 -0.42 128.13
40. A(C 4,N 6,C 7) 108.13 0.016370 -2.00 106.14
41. A(N 6,C 7,N 8) 109.45 -0.025300 3.12 112.57
42. A(N 8,C 7,H 14) 124.09 0.007180 -0.76 123.33
43. A(N 6,C 7,H 14) 126.46 0.018120 -2.36 124.10
44. A(C 5,N 8,C 7) 107.40 0.022219 -2.86 104.54
45. A(H 15,C 12,H 16) 100.73 -0.007067 1.69 102.42
46. A(H 13,C 12,H 16) 107.70 -0.005991 0.50 108.20
47. A(N 6,C 12,H 16) 113.98 0.001881 -0.40 113.57
48. A(H 13,C 12,H 15) 104.82 -0.008078 1.32 106.14
49. A(N 6,C 12,H 15) 110.93 -0.001109 0.31 111.25
50. A(N 6,C 12,H 13) 117.07 0.016135 -2.63 114.44
51. D(N 2,C 1,N 0,C 3) 19.11 0.003778 -2.52 16.58
52. D(N 2,C 1,N 0,H 9) -160.89 0.006022 -3.73 -164.62
53. D(O 10,C 1,N 0,H 9) 14.41 0.002083 -1.72 12.69
54. D(O 10,C 1,N 0,C 3) -165.59 -0.000161 -0.52 -166.11
55. D(H 17,N 2,C 1,N 0) 160.49 -0.006179 3.40 163.89
56. D(C 5,N 2,C 1,N 0) -19.51 -0.005284 3.18 -16.33
57. D(C 5,N 2,C 1,O 10) 165.17 -0.001435 1.20 166.36
58. D(H 17,N 2,C 1,O 10) -14.83 -0.002330 1.41 -13.43
59. D(O 11,C 3,N 0,H 9) -8.45 -0.001396 1.57 -6.88
60. D(O 11,C 3,N 0,C 1) 171.55 0.000848 0.37 171.92
61. D(C 4,C 3,N 0,C 1) -9.33 0.001079 0.69 -8.64
62. D(C 4,C 3,N 0,H 9) 170.67 -0.001164 1.89 172.56
63. D(N 6,C 4,C 3,N 0) -178.57 0.000597 -0.74 -179.31
64. D(C 5,C 4,C 3,O 11) -179.42 0.001425 -0.09 -179.51
65. D(C 5,C 4,C 3,N 0) 1.52 0.001210 -0.44 1.09
66. D(N 6,C 4,C 3,O 11) 0.48 0.000811 -0.39 0.09
67. D(N 8,C 5,C 4,N 6) -0.30 -0.000811 0.40 0.10
68. D(N 2,C 5,C 4,N 6) 176.76 -0.001412 1.38 178.13
69. D(N 2,C 5,C 4,C 3) -3.32 -0.001888 1.14 -2.18
70. D(N 8,C 5,N 2,H 17) 8.53 -0.000038 -0.95 7.58
71. D(N 8,C 5,N 2,C 1) -171.47 -0.000932 -0.74 -172.20
72. D(N 8,C 5,C 4,C 3) 179.62 -0.001287 0.16 179.79
73. D(C 4,C 5,N 2,H 17) -167.96 0.001279 -2.19 -170.15
74. D(C 4,C 5,N 2,C 1) 12.04 0.000385 -1.98 10.06
75. D(C 12,N 6,C 4,C 5) 178.19 0.000805 -0.55 177.64
76. D(C 12,N 6,C 4,C 3) -1.72 0.001341 -0.29 -2.01
77. D(C 7,N 6,C 4,C 5) 0.37 0.000542 -0.39 -0.02
78. D(C 7,N 6,C 4,C 3) -179.54 0.001078 -0.13 -179.67
79. D(H 14,C 7,N 6,C 4) 179.96 0.000090 0.03 179.99
80. D(N 8,C 7,N 6,C 12) -178.28 -0.000671 0.44 -177.84
81. D(N 8,C 7,N 6,C 4) -0.32 0.000127 0.22 -0.10
82. D(H 14,C 7,N 6,C 12) 2.01 -0.000708 0.24 2.25
83. D(C 5,N 8,C 7,H 14) 179.85 -0.000577 0.22 180.07
84. D(C 5,N 8,C 7,N 6) 0.13 -0.000654 0.03 0.16
85. D(C 7,N 8,C 5,C 4) 0.12 0.000934 -0.28 -0.16
86. D(C 7,N 8,C 5,N 2) -176.75 0.001544 -1.32 -178.07
87. D(H 16,C 12,N 6,C 4) -69.26 0.006195 -1.55 -70.82
88. D(H 15,C 12,N 6,C 7) -138.90 -0.001126 0.24 -138.66
89. D(H 15,C 12,N 6,C 4) 43.58 -0.002216 0.51 44.10
90. D(H 13,C 12,N 6,C 7) -18.69 -0.000951 0.31 -18.38
91. D(H 13,C 12,N 6,C 4) 163.79 -0.002041 0.59 164.38
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.280 %)
Internal coordinates : 0.000 s ( 2.053 %)
B/P matrices and projection : 0.001 s (28.027 %)
Hessian update/contruction : 0.000 s (10.827 %)
Making the step : 0.001 s (37.307 %)
Converting the step to Cartesian: 0.000 s ( 3.600 %)
Storing new data : 0.000 s ( 1.307 %)
Checking convergence : 0.000 s ( 1.173 %)
Final printing : 0.001 s (14.400 %)
Total time : 0.004 s
Time for energy+gradient : 32.770 s
Time for complete geometry iter : 32.800 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.526583 0.665805 -0.226026
C 1.688080 -0.744532 -0.227121
N 0.516947 -1.529567 -0.327951
C 0.306650 1.363355 0.015964
C -0.817788 0.459494 0.070016
C -0.703885 -0.923809 -0.074258
N -2.167071 0.699155 0.267273
C -2.783358 -0.531320 0.231872
N -1.918508 -1.534294 0.023929
H 2.363678 1.225063 -0.397120
O 2.794850 -1.258918 -0.193951
O 0.281034 2.584405 0.142924
C -2.811380 1.943286 0.513615
H -3.902538 1.926716 0.370448
H -3.861100 -0.682233 0.357608
H -2.419678 2.745631 -0.166059
H -2.599675 2.362315 1.526494
H 0.581139 -2.515303 -0.578670
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.884825 1.258189 -0.427127
1 C 6.0000 0 12.011 3.190009 -1.406961 -0.429196
2 N 7.0000 0 14.007 0.976888 -2.890463 -0.619737
3 C 6.0000 0 12.011 0.579484 2.576368 0.030168
4 C 6.0000 0 12.011 -1.545395 0.868319 0.132311
5 C 6.0000 0 12.011 -1.330150 -1.745746 -0.140328
6 N 7.0000 0 14.007 -4.095171 1.321211 0.505073
7 C 6.0000 0 12.011 -5.259785 -1.004049 0.438175
8 N 7.0000 0 14.007 -3.625455 -2.899395 0.045220
9 H 1.0000 0 1.008 4.466704 2.315034 -0.750449
10 O 8.0000 0 15.999 5.281501 -2.379010 -0.366514
11 O 8.0000 0 15.999 0.531078 4.883818 0.270087
12 C 6.0000 0 12.011 -5.312738 3.672279 0.970592
13 H 1.0000 0 1.008 -7.374728 3.640966 0.700046
14 H 1.0000 0 1.008 -7.296422 -1.289234 0.675780
15 H 1.0000 0 1.008 -4.572529 5.188491 -0.313806
16 H 1.0000 0 1.008 -4.912675 4.464129 2.884655
17 H 1.0000 0 1.008 1.098194 -4.753234 -1.093527
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.419553439977 0.00000000 0.00000000
N 2 1 0 1.413505990065 117.23057501 0.00000000
C 1 2 3 1.425964393382 125.69434641 16.60745856
C 4 1 2 1.443691800319 111.49497154 351.40298859
C 3 2 1 1.386266224285 118.28874458 343.64990425
N 5 4 1 1.384525925243 130.99534286 180.66354944
C 7 5 4 1.376637754120 106.13465942 180.36203870
N 8 7 5 1.340583035321 112.57590096 359.91058419
H 1 2 3 1.021161421252 116.79020778 195.41969725
O 2 1 3 1.220915041307 121.44533469 177.27325348
O 4 1 2 1.227899945983 121.45594128 171.93788819
C 7 5 4 1.422561408889 128.13028596 358.01831682
H 13 7 5 1.100635092828 114.41420487 164.37584291
H 8 7 5 1.095495977830 124.09733616 179.98504348
H 13 7 5 1.122115814315 111.24466180 44.10531347
H 13 7 5 1.116390553432 113.54611958 289.20715934
H 3 2 1 1.019144553736 120.16808081 163.83533086
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.682567234023 0.00000000 0.00000000
N 2 1 0 2.671139209880 117.23057501 0.00000000
C 1 2 3 2.694682180215 125.69434641 16.60745856
C 4 1 2 2.728182124391 111.49497154 351.40298859
C 3 2 1 2.619663512604 118.28874458 343.64990425
N 5 4 1 2.616374824024 130.99534286 180.66354944
C 7 5 4 2.601468340903 106.13465942 180.36203870
N 8 7 5 2.533334796538 112.57590096 359.91058419
H 1 2 3 1.929715424692 116.79020778 195.41969725
O 2 1 3 2.307195060856 121.44533469 177.27325348
O 4 1 2 2.320394617764 121.45594128 171.93788819
C 7 5 4 2.688251471486 128.13028596 358.01831682
H 13 7 5 2.079898898827 114.41420487 164.37584291
H 8 7 5 2.070187378910 124.09733616 179.98504348
H 13 7 5 2.120491579597 111.24466180 44.10531347
H 13 7 5 2.109672404483 113.54611958 289.20715934
H 3 2 1 1.925904097438 120.16808081 163.83533086
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3638
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9560
la=0 lb=0: 1034 shell pairs
la=1 lb=0: 1298 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 323 shell pairs
la=2 lb=2: 69 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 693.781890775320 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.367e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91556
Total number of batches ... 1439
Average number of points per batch ... 63
Average number of grid points per atom ... 5086
Grids setup in 0.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6519513845656775 0.00e+00 3.93e-04 5.82e-03 1.15e-02 0.700 1.8
2 -600.6533018576429868 -1.35e-03 3.34e-04 5.03e-03 8.54e-03 0.700 1.3
***Turning on AO-DIIS***
3 -600.6542737963203535 -9.72e-04 2.44e-04 3.56e-03 5.89e-03 0.700 1.3
4 -600.6549426755815375 -6.69e-04 5.95e-04 8.75e-03 4.13e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6565027590132786 -1.56e-03 4.14e-05 1.10e-03 9.83e-04 1.2
*** Restarting incremental Fock matrix formation ***
6 -600.6565045052130927 -1.75e-06 7.21e-05 2.22e-03 2.64e-04 1.5
7 -600.6564892584295876 1.52e-05 5.52e-05 1.71e-03 8.00e-04 1.3
8 -600.6565066727993099 -1.74e-05 2.63e-05 7.05e-04 1.08e-04 1.4
9 -600.6565051088945211 1.56e-06 1.84e-05 5.42e-04 2.51e-04 1.3
10 -600.6565071270005092 -2.02e-06 9.11e-06 2.36e-04 4.23e-05 1.3
11 -600.6565069310121316 1.96e-07 6.34e-06 1.57e-04 8.74e-05 1.3
12 -600.6565071666462927 -2.36e-07 2.96e-06 7.86e-05 1.06e-05 1.2
13 -600.6565071427654630 2.39e-08 1.99e-06 6.15e-05 2.53e-05 1.1
14 -600.6565071723201754 -2.96e-08 8.06e-07 2.14e-05 3.43e-06 1.1
15 -600.6565071711587507 1.16e-09 5.34e-07 1.61e-05 5.97e-06 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.65650717540132 Eh -16344.69451 eV
Components:
Nuclear Repulsion : 693.78189077532022 Eh 18878.76503 eV
Electronic Energy : -1294.43839795072154 Eh -35223.45953 eV
One Electron Energy: -2193.77816595177410 Eh -59695.73877 eV
Two Electron Energy: 899.33976800105256 Eh 24472.27923 eV
Virial components:
Potential Energy : -1195.72314547806309 Eh -32537.28095 eV
Kinetic Energy : 595.06663830266177 Eh 16192.58644 eV
Virial Ratio : 2.00939368553526
DFT components:
N(Alpha) : 43.000016021924 electrons
N(Beta) : 43.000016021924 electrons
N(Total) : 86.000032043849 electrons
E(X) : -75.929214865481 Eh
E(C) : -2.943423228901 Eh
E(XC) : -78.872638094382 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1614e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6063e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.3350e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 9.8330e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.9737e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.6543e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 20 sec
Finished LeanSCF after 20.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021565699
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.678072874883
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec)
XC gradient ... done ( 8.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000321094 0.000126216 -0.000032220
2 C : 0.000384634 -0.000161907 -0.000039194
3 N : 0.000214499 -0.000312879 -0.000062171
4 C : 0.000264729 0.000354616 -0.000010488
5 C : -0.000177355 -0.000031508 0.000011044
6 C : -0.000311860 -0.000198590 0.000011818
7 N : -0.000343853 0.000007807 0.000041172
8 C : -0.000129324 -0.000153734 0.000000001
9 N : -0.000290023 -0.000372629 -0.000003872
10 H : 0.000157643 0.000089496 -0.000026932
11 O : 0.000351213 -0.000166627 -0.000011959
12 O : 0.000232285 0.000464139 0.000005802
13 C : -0.000383628 0.000360364 0.000091412
14 H : -0.000079240 0.000072837 0.000011298
15 H : -0.000092899 -0.000060914 0.000005775
16 H : -0.000082118 0.000095553 -0.000001207
17 H : -0.000086417 0.000086696 0.000059333
18 H : 0.000050620 -0.000198937 -0.000049612
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 ... 0.0014265073
RMS gradient ... 0.0001941231
MAX gradient ... 0.0004641393
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.027766243 0.017707670 -0.002980884
2 C : -0.013427119 0.008496456 0.008274512
3 N : 0.005949782 -0.028386243 -0.007998806
4 C : -0.007476293 -0.006806054 0.003087804
5 C : -0.005130458 0.000769033 -0.002318639
6 C : 0.006716119 0.007973119 0.006718793
7 N : 0.010956836 0.019175233 -0.000398499
8 C : -0.017849956 0.003794666 0.002591899
9 N : -0.000161318 -0.001092947 0.001287694
10 H : -0.002622033 0.000730110 -0.005623122
11 O : -0.001721087 -0.000562631 0.003851968
12 O : 0.000448156 -0.003445306 0.001144031
13 C : -0.005593594 -0.041038854 -0.000923517
14 H : 0.002737289 0.009247151 0.000370916
15 H : 0.001774519 -0.004149184 -0.000522559
16 H : 0.000693368 0.008992949 -0.001619477
17 H : 0.000568359 0.007024981 0.000271549
18 H : -0.003628814 0.001569852 -0.005213662
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000410752 -0.0000425226 0.0000683536
Norm of the Cartesian gradient ... 0.0743307659
RMS gradient ... 0.0101151360
MAX gradient ... 0.0410388543
-------
TIMINGS
-------
Total SCF gradient time .... 10.167 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.318 sec ( 3.1%)
RI-J Coulomb gradient .... 1.755 sec ( 17.3%)
XC gradient .... 8.059 sec ( 79.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.678072875 Eh
Current gradient norm .... 0.074330766 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 .... 0.924694916
Lowest eigenvalues of augmented Hessian:
-0.012121344 0.016773368 0.016845777 0.017240819 0.017833452
Length of the computed step .... 0.411713047
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015388
iter: 5 x= 0.007556 g= 821.964698 f(x)= 2.576353
iter: 10 x= -0.025816 g= 4.552914 f(x)= 0.023636
iter: 15 x= -0.027080 g= 2.935154 f(x)= 0.000000
The output lambda is .... -0.027080 (15 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0314485451
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0382300192 RMS(Int)= 0.0313713296
Iter 5: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000061
done
Storing new coordinates .... done
The predicted energy change is .... -0.006365764
Previously predicted energy change .... -0.018558839
Actually observed energy change .... -0.022427162
Ratio of predicted to observed change .... 1.208435644
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0224271624 0.0000050000 NO
RMS gradient 0.0048914542 0.0001000000 NO
MAX gradient 0.0150037065 0.0003000000 NO
RMS step 0.0314485451 0.0020000000 NO
MAX step 0.0969021635 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0211 Max(Angles) 3.48
Max(Dihed) 5.55 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) 1.4196 0.008556 -0.0149 1.4046
2. B(N 2,C 1) 1.4135 0.010517 -0.0179 1.3956
3. B(C 3,N 0) 1.4260 0.005240 -0.0094 1.4166
4. B(C 4,C 3) 1.4437 0.001026 -0.0023 1.4414
5. B(C 5,C 4) 1.3955 0.000916 -0.0011 1.3943
6. B(C 5,N 2) 1.3863 0.006856 -0.0111 1.3751
7. B(N 6,C 4) 1.3845 0.001585 -0.0035 1.3811
8. B(C 7,N 6) 1.3766 0.005793 -0.0086 1.3680
9. B(N 8,C 7) 1.3406 0.004154 -0.0064 1.3342
10. B(N 8,C 5) 1.3630 0.005189 -0.0085 1.3545
11. B(H 9,N 0) 1.0212 -0.000808 0.0011 1.0223
12. B(O 10,C 1) 1.2209 -0.001219 0.0007 1.2216
13. B(O 11,C 3) 1.2279 -0.003317 0.0029 1.2308
14. B(C 12,N 6) 1.4226 -0.013401 0.0197 1.4423
15. B(H 13,C 12) 1.1006 -0.002902 0.0064 1.1070
16. B(H 14,C 7) 1.0955 -0.001234 0.0026 1.0981
17. B(H 15,C 12) 1.1221 0.007653 -0.0211 1.1011
18. B(H 16,C 12) 1.1164 0.002992 -0.0073 1.1091
19. B(H 17,N 2) 1.0191 -0.000464 0.0004 1.0196
20. A(C 1,N 0,C 3) 125.69 -0.015004 3.48 129.17
21. A(C 1,N 0,H 9) 116.79 0.008974 -2.09 114.70
22. A(C 3,N 0,H 9) 117.51 0.006054 -1.39 116.12
23. A(N 2,C 1,O 10) 121.27 -0.007873 1.58 122.85
24. A(N 0,C 1,O 10) 121.45 -0.005434 1.13 122.57
25. A(N 0,C 1,N 2) 117.23 0.013225 -2.61 114.62
26. A(C 1,N 2,H 17) 120.17 0.008710 -2.09 118.08
27. A(C 5,N 2,H 17) 121.54 0.002614 -0.62 120.93
28. A(C 1,N 2,C 5) 118.29 -0.011324 2.70 120.99
29. A(N 0,C 3,C 4) 111.49 0.007866 -1.57 109.93
30. A(C 4,C 3,O 11) 127.05 -0.003728 0.73 127.78
31. A(N 0,C 3,O 11) 121.46 -0.004137 0.84 122.30
32. A(C 3,C 4,N 6) 131.00 -0.001868 0.28 131.27
33. A(C 3,C 4,C 5) 123.59 0.000442 -0.06 123.52
34. A(C 5,C 4,N 6) 105.42 0.001425 -0.22 105.20
35. A(N 2,C 5,C 4) 121.60 0.003950 -0.66 120.94
36. A(C 4,C 5,N 8) 111.34 -0.002866 0.64 111.97
37. A(N 2,C 5,N 8) 127.03 -0.001110 0.08 127.12
38. A(C 7,N 6,C 12) 125.69 -0.007518 1.55 127.24
39. A(C 4,N 6,C 12) 128.13 0.004588 -0.91 127.22
40. A(C 4,N 6,C 7) 106.13 0.002953 -0.65 105.49
41. A(N 6,C 7,N 8) 112.58 -0.005994 1.24 113.82
42. A(N 8,C 7,H 14) 123.33 -0.001526 0.43 123.76
43. A(N 6,C 7,H 14) 124.10 0.007521 -1.67 122.42
44. A(C 5,N 8,C 7) 104.54 0.004483 -1.01 103.52
45. A(H 15,C 12,H 16) 102.41 -0.007836 2.74 105.16
46. A(H 13,C 12,H 16) 108.16 -0.004964 0.73 108.89
47. A(N 6,C 12,H 16) 113.55 0.003915 -1.10 112.45
48. A(H 13,C 12,H 15) 106.14 -0.007371 1.99 108.14
49. A(N 6,C 12,H 15) 111.24 0.001891 -0.27 110.97
50. A(N 6,C 12,H 13) 114.41 0.011476 -3.05 111.36
51. D(N 2,C 1,N 0,C 3) 16.61 0.003091 -3.99 12.62
52. D(N 2,C 1,N 0,H 9) -164.58 0.004599 -5.55 -170.13
53. D(O 10,C 1,N 0,H 9) 12.69 0.002476 -3.97 8.73
54. D(O 10,C 1,N 0,C 3) -166.12 0.000968 -2.40 -168.52
55. D(H 17,N 2,C 1,N 0) 163.84 -0.004540 5.08 168.92
56. D(C 5,N 2,C 1,N 0) -16.35 -0.004152 4.79 -11.56
57. D(C 5,N 2,C 1,O 10) 166.37 -0.002102 3.23 169.60
58. D(H 17,N 2,C 1,O 10) -13.44 -0.002490 3.52 -9.92
59. D(O 11,C 3,N 0,H 9) -6.87 -0.001614 2.76 -4.11
60. D(O 11,C 3,N 0,C 1) 171.94 -0.000068 1.19 173.13
61. D(C 4,C 3,N 0,C 1) -8.60 0.000026 1.26 -7.34
62. D(C 4,C 3,N 0,H 9) 172.60 -0.001520 2.83 175.43
63. D(N 6,C 4,C 3,N 0) -179.34 0.000412 -0.51 -179.84
64. D(C 5,C 4,C 3,O 11) -179.49 0.000783 -0.22 -179.71
65. D(C 5,C 4,C 3,N 0) 1.08 0.000679 -0.29 0.79
66. D(N 6,C 4,C 3,O 11) 0.09 0.000516 -0.43 -0.34
67. D(N 8,C 5,C 4,N 6) 0.09 -0.000249 0.14 0.23
68. D(N 2,C 5,C 4,N 6) 178.14 -0.001038 1.42 179.56
69. D(N 2,C 5,C 4,C 3) -2.19 -0.001258 1.25 -0.94
70. D(N 8,C 5,N 2,H 17) 7.54 0.000749 -1.77 5.77
71. D(N 8,C 5,N 2,C 1) -172.27 0.000344 -1.48 -173.75
72. D(N 8,C 5,C 4,C 3) 179.76 -0.000470 -0.03 179.74
73. D(C 4,C 5,N 2,H 17) -170.18 0.001681 -3.29 -173.48
74. D(C 4,C 5,N 2,C 1) 10.01 0.001276 -3.00 7.00
75. D(C 12,N 6,C 4,C 5) 177.65 0.000457 -0.39 177.26
76. D(C 12,N 6,C 4,C 3) -1.98 0.000688 -0.21 -2.19
77. D(C 7,N 6,C 4,C 5) -0.00 0.000052 -0.14 -0.14
78. D(C 7,N 6,C 4,C 3) -179.64 0.000283 0.04 -179.59
79. D(H 14,C 7,N 6,C 4) 179.99 0.000150 0.01 180.00
80. D(N 8,C 7,N 6,C 12) -177.82 -0.000583 0.40 -177.42
81. D(N 8,C 7,N 6,C 4) -0.09 0.000166 0.10 0.01
82. D(H 14,C 7,N 6,C 12) 2.25 -0.000598 0.31 2.57
83. D(C 5,N 8,C 7,H 14) -179.93 -0.000285 0.07 -179.86
84. D(C 5,N 8,C 7,N 6) 0.14 -0.000308 -0.01 0.13
85. D(C 7,N 8,C 5,C 4) -0.14 0.000334 -0.08 -0.22
86. D(C 7,N 8,C 5,N 2) -178.06 0.001056 -1.42 -179.48
87. D(H 16,C 12,N 6,C 4) -70.79 0.004620 -2.02 -72.82
88. D(H 15,C 12,N 6,C 7) -138.67 -0.000753 0.23 -138.44
89. D(H 15,C 12,N 6,C 4) 44.11 -0.001535 0.57 44.68
90. D(H 13,C 12,N 6,C 7) -18.40 -0.000783 0.43 -17.97
91. D(H 13,C 12,N 6,C 4) 164.38 -0.001565 0.77 165.15
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.716 %)
Internal coordinates : 0.000 s ( 1.039 %)
B/P matrices and projection : 0.001 s (23.043 %)
Hessian update/contruction : 0.000 s ( 8.312 %)
Making the step : 0.002 s (38.628 %)
Converting the step to Cartesian: 0.000 s ( 2.748 %)
Storing new data : 0.000 s ( 1.316 %)
Checking convergence : 0.000 s ( 1.385 %)
Final printing : 0.001 s (22.789 %)
Total time : 0.004 s
Time for energy+gradient : 32.196 s
Time for complete geometry iter : 32.231 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.493488 0.638392 -0.221689
C 1.690573 -0.752152 -0.254320
N 0.514880 -1.502253 -0.304409
C 0.301078 1.367723 0.009481
C -0.822966 0.466931 0.061409
C -0.708204 -0.915046 -0.081230
N -2.169771 0.699977 0.258865
C -2.763146 -0.532131 0.219524
N -1.908295 -1.535757 0.013835
H 2.343059 1.193138 -0.346618
O 2.801840 -1.259476 -0.262650
O 0.292278 2.592441 0.131273
C -2.807558 1.968095 0.514398
H -3.903144 1.902804 0.369638
H -3.845110 -0.668814 0.347695
H -2.418949 2.747288 -0.159520
H -2.605284 2.343227 1.538364
H 0.589211 -2.499136 -0.505059
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.822284 1.206387 -0.418931
1 C 6.0000 0 12.011 3.194719 -1.421361 -0.480595
2 N 7.0000 0 14.007 0.972982 -2.838846 -0.575249
3 C 6.0000 0 12.011 0.568954 2.584622 0.017916
4 C 6.0000 0 12.011 -1.555181 0.882373 0.116046
5 C 6.0000 0 12.011 -1.338312 -1.729186 -0.153502
6 N 7.0000 0 14.007 -4.100273 1.322765 0.489185
7 C 6.0000 0 12.011 -5.221589 -1.005582 0.414840
8 N 7.0000 0 14.007 -3.606155 -2.902160 0.026145
9 H 1.0000 0 1.008 4.427740 2.254703 -0.655013
10 O 8.0000 0 15.999 5.294710 -2.380065 -0.496337
11 O 8.0000 0 15.999 0.552325 4.899003 0.248070
12 C 6.0000 0 12.011 -5.305516 3.719160 0.972071
13 H 1.0000 0 1.008 -7.375872 3.595778 0.698515
14 H 1.0000 0 1.008 -7.266205 -1.263876 0.657049
15 H 1.0000 0 1.008 -4.571151 5.191621 -0.301450
16 H 1.0000 0 1.008 -4.923273 4.428058 2.907087
17 H 1.0000 0 1.008 1.113447 -4.722683 -0.954423
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.404820178196 0.00000000 0.00000000
N 2 1 0 1.395497373467 114.49994497 0.00000000
C 1 2 3 1.416759154131 129.15515330 12.69789292
C 4 1 2 1.441387023936 109.90783851 352.80616575
C 3 2 1 1.374974751844 120.93335627 348.35201266
N 5 4 1 1.381007584947 131.31602081 180.10414594
C 7 5 4 1.368112847585 105.47925609 180.48072224
N 8 7 5 1.334294572926 113.82617624 0.02938740
H 1 2 3 1.022310882348 114.68941458 190.00395392
O 2 1 3 1.221623124161 122.60495534 178.73339395
O 4 1 2 1.230789749869 122.30403911 173.20500219
C 7 5 4 1.442287213449 127.22581404 357.89662627
H 13 7 5 1.107034516877 111.26047622 165.10626485
H 8 7 5 1.098069735825 122.41864349 179.98775837
H 13 7 5 1.101056209561 110.95932947 44.68260486
H 13 7 5 1.109119303140 112.35252397 287.28792453
H 3 2 1 1.019589518549 118.11148640 168.75045789
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.654725404197 0.00000000 0.00000000
N 2 1 0 2.637107856460 114.49994497 0.00000000
C 1 2 3 2.677286799034 129.15515330 12.69789292
C 4 1 2 2.723826728227 109.90783851 352.80616575
C 3 2 1 2.598325722042 120.93335627 348.35201266
N 5 4 1 2.609726124417 131.31602081 180.10414594
C 7 5 4 2.585358602235 105.47925609 180.48072224
N 8 7 5 2.521451324808 113.82617624 0.02938740
H 1 2 3 1.931887591365 114.68941458 190.00395392
O 2 1 3 2.308533143530 122.60495534 178.73339395
O 4 1 2 2.325855555689 122.30403911 173.20500219
C 7 5 4 2.725527839875 127.22581404 357.89662627
H 13 7 5 2.091992057696 111.26047622 165.10626485
H 8 7 5 2.075051076657 122.41864349 179.98775837
H 13 7 5 2.080694694124 110.95932947 44.68260486
H 13 7 5 2.095931732780 112.35252397 287.28792453
H 3 2 1 1.926744959074 118.11148640 168.75045789
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3639
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9576
la=0 lb=0: 1033 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 323 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.38
MB left = 4087.62
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 695.699697738591 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.244e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.007 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91536
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 1.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6594398302759146 0.00e+00 2.84e-04 5.49e-03 2.41e-02 0.700 1.8
2 -600.6605058298853237 -1.07e-03 2.50e-04 4.94e-03 1.87e-02 0.700 1.4
***Turning on AO-DIIS***
3 -600.6613076949297465 -8.02e-04 1.88e-04 3.81e-03 1.36e-02 0.700 1.4
4 -600.6618681708330314 -5.60e-04 4.52e-04 9.32e-03 9.64e-03 0.000 1.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6631815556688707 -1.31e-03 2.41e-05 6.91e-04 3.21e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -600.6631824002467965 -8.45e-07 3.09e-05 1.08e-03 1.65e-04 2.0
7 -600.6631795399048315 2.86e-06 2.14e-05 8.12e-04 4.72e-04 1.5
8 -600.6631831688462171 -3.63e-06 1.26e-05 3.48e-04 5.57e-05 1.4
9 -600.6631828457454958 3.23e-07 8.38e-06 1.96e-04 1.21e-04 1.3
10 -600.6631832792033947 -4.33e-07 3.88e-06 1.12e-04 1.96e-05 1.2
11 -600.6631832491500518 3.01e-08 2.53e-06 7.66e-05 3.08e-05 1.4
12 -600.6631832917171323 -4.26e-08 1.04e-06 2.70e-05 4.22e-06 1.1
13 -600.6631832904251951 1.29e-09 8.10e-07 2.43e-05 9.72e-06 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66318329298178 Eh -16344.87617 eV
Components:
Nuclear Repulsion : 695.69969773859134 Eh 18930.95121 eV
Electronic Energy : -1296.36288103157312 Eh -35275.82738 eV
One Electron Energy: -2197.51206773275999 Eh -59797.34340 eV
Two Electron Energy: 901.14918670118675 Eh 24521.51602 eV
Virial components:
Potential Energy : -1195.88944864630912 Eh -32541.80629 eV
Kinetic Energy : 595.22626535332734 Eh 16196.93012 eV
Virial Ratio : 2.00913420367367
DFT components:
N(Alpha) : 43.000022565624 electrons
N(Beta) : 43.000022565624 electrons
N(Total) : 86.000045131249 electrons
E(X) : -75.966827308809 Eh
E(C) : -2.946380680337 Eh
E(XC) : -78.913207989146 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.2919e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.4343e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.0950e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2065e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.7249e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3677e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 19 sec
Finished LeanSCF after 19.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021606034
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.684789326600
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000310014 0.000113346 -0.000034090
2 C : 0.000378218 -0.000164702 -0.000043016
3 N : 0.000214676 -0.000296289 -0.000058168
4 C : 0.000261458 0.000350979 -0.000010525
5 C : -0.000274339 -0.000096317 0.000016599
6 C : -0.000565447 -0.000110627 0.000053185
7 N : -0.000318719 -0.000024685 0.000033327
8 C : 0.000200474 -0.000143179 -0.000043332
9 N : -0.000288834 -0.000372022 -0.000005055
10 H : 0.000159132 0.000087182 -0.000020671
11 O : 0.000349506 -0.000164979 -0.000020913
12 O : 0.000235589 0.000465688 0.000004596
13 C : -0.000387249 0.000353993 0.000094679
14 H : -0.000077858 0.000073661 0.000011868
15 H : -0.000083378 -0.000060022 0.000004206
16 H : -0.000080569 0.000099628 -0.000003096
17 H : -0.000086304 0.000088127 0.000061261
18 H : 0.000053629 -0.000199780 -0.000040856
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 ... 0.0015034061
RMS gradient ... 0.0002045877
MAX gradient ... 0.0005654466
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.005421428 0.000431887 -0.000906078
2 C : -0.006337450 0.003853330 0.002942975
3 N : 0.001709283 -0.003634048 -0.001788412
4 C : -0.001250262 -0.004830445 0.001356320
5 C : -0.003507559 -0.002644902 -0.002217507
6 C : -0.001324604 0.001483022 0.004007670
7 N : 0.006677460 0.006266223 -0.000729794
8 C : 0.002904954 0.001829140 -0.000355855
9 N : 0.001205236 0.000932754 0.001008214
10 H : -0.001661554 -0.000293668 -0.004174018
11 O : -0.000541847 -0.000378422 0.003855500
12 O : -0.000754809 0.001444748 0.001447968
13 C : 0.002950629 -0.011513001 -0.002684751
14 H : -0.001148057 0.004192710 -0.000243074
15 H : 0.000413079 -0.002257106 -0.000130769
16 H : -0.002845539 -0.000107719 0.004283811
17 H : -0.000335378 0.003436605 -0.001656280
18 H : -0.001575009 0.001788893 -0.004015919
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000230983 -0.0000340807 -0.0000401701
Norm of the Cartesian gradient ... 0.0236635303
RMS gradient ... 0.0032201986
MAX gradient ... 0.0115130010
-------
TIMINGS
-------
Total SCF gradient time .... 9.699 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.266 sec ( 2.7%)
RI-J Coulomb gradient .... 1.734 sec ( 17.9%)
XC gradient .... 7.624 sec ( 78.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.684789327 Eh
Current gradient norm .... 0.023663530 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 .... 0.933432912
Lowest eigenvalues of augmented Hessian:
-0.003868880 0.016771419 0.016853983 0.017157649 0.017758353
Length of the computed step .... 0.384336139
The final length of the internal step .... 0.384336139
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0402893746
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0494373509 RMS(Int)= 1.6079609755
Iter 5: RMS(Cart)= 0.0000000550 RMS(Int)= 0.0000000443
done
Storing new coordinates .... done
The predicted energy change is .... -0.002220184
Previously predicted energy change .... -0.006365764
Actually observed energy change .... -0.006716452
Ratio of predicted to observed change .... 1.055089601
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0067164517 0.0000050000 NO
RMS gradient 0.0019060840 0.0001000000 NO
MAX gradient 0.0049849802 0.0003000000 NO
RMS step 0.0402893746 0.0020000000 NO
MAX step 0.1390847680 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0087 Max(Angles) 1.96
Max(Dihed) 7.97 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) 1.4048 -0.002141 0.0003 1.4051
2. B(N 2,C 1) 1.3955 -0.001618 -0.0010 1.3945
3. B(C 3,N 0) 1.4168 -0.000475 -0.0017 1.4150
4. B(C 4,C 3) 1.4414 -0.002526 0.0019 1.4433
5. B(C 5,C 4) 1.3941 -0.002249 0.0019 1.3959
6. B(C 5,N 2) 1.3750 -0.002428 0.0001 1.3750
7. B(N 6,C 4) 1.3810 -0.004895 0.0041 1.3851
8. B(C 7,N 6) 1.3681 0.000028 -0.0022 1.3659
9. B(N 8,C 7) 1.3343 -0.002538 0.0006 1.3349
10. B(N 8,C 5) 1.3545 -0.004242 0.0023 1.3568
11. B(H 9,N 0) 1.0223 -0.001030 0.0012 1.0235
12. B(O 10,C 1) 1.2216 -0.000362 0.0001 1.2217
13. B(O 11,C 3) 1.2308 0.001586 -0.0003 1.2305
14. B(C 12,N 6) 1.4423 -0.002954 0.0087 1.4510
15. B(H 13,C 12) 1.1070 0.000921 0.0008 1.1078
16. B(H 14,C 7) 1.0981 -0.000141 0.0006 1.0987
17. B(H 15,C 12) 1.1011 -0.003703 0.0037 1.1048
18. B(H 16,C 12) 1.1091 -0.000428 -0.0009 1.1082
19. B(H 17,N 2) 1.0196 -0.001074 0.0010 1.0206
20. A(C 1,N 0,C 3) 129.16 -0.003241 1.65 130.81
21. A(C 1,N 0,H 9) 114.69 0.001862 -0.95 113.74
22. A(C 3,N 0,H 9) 116.11 0.001399 -0.72 115.39
23. A(N 2,C 1,O 10) 122.88 -0.002082 0.51 123.39
24. A(N 0,C 1,O 10) 122.60 -0.001087 0.27 122.88
25. A(N 0,C 1,N 2) 114.50 0.003157 -0.74 113.76
26. A(C 1,N 2,H 17) 118.11 0.002188 -1.06 117.05
27. A(C 5,N 2,H 17) 120.95 -0.000007 -0.30 120.66
28. A(C 1,N 2,C 5) 120.93 -0.002180 1.35 122.29
29. A(N 0,C 3,C 4) 109.91 0.000735 -0.39 109.52
30. A(C 4,C 3,O 11) 127.79 -0.001423 0.35 128.13
31. A(N 0,C 3,O 11) 122.30 0.000688 0.05 122.35
32. A(C 3,C 4,N 6) 131.32 -0.001626 0.26 131.57
33. A(C 3,C 4,C 5) 123.48 0.000574 -0.05 123.43
34. A(C 5,C 4,N 6) 105.20 0.001052 -0.20 105.00
35. A(N 2,C 5,C 4) 120.88 0.000525 -0.08 120.80
36. A(C 4,C 5,N 8) 111.97 0.000940 0.03 112.01
37. A(N 2,C 5,N 8) 127.15 -0.001471 0.09 127.24
38. A(C 7,N 6,C 12) 127.24 -0.001582 0.66 127.90
39. A(C 4,N 6,C 12) 127.23 0.003481 -0.78 126.45
40. A(C 4,N 6,C 7) 105.48 -0.001888 0.11 105.59
41. A(N 6,C 7,N 8) 113.83 0.001315 0.10 113.93
42. A(N 8,C 7,H 14) 123.76 -0.003034 0.64 124.40
43. A(N 6,C 7,H 14) 122.42 0.001719 -0.75 121.67
44. A(C 5,N 8,C 7) 103.52 -0.001418 -0.04 103.48
45. A(H 15,C 12,H 16) 105.15 -0.004820 1.96 107.11
46. A(H 13,C 12,H 16) 108.73 -0.002553 0.46 109.20
47. A(N 6,C 12,H 16) 112.35 0.003006 -0.94 111.41
48. A(H 13,C 12,H 15) 108.12 -0.004040 1.38 109.50
49. A(N 6,C 12,H 15) 110.96 0.002545 -0.52 110.43
50. A(N 6,C 12,H 13) 111.26 0.004985 -1.82 109.44
51. D(N 2,C 1,N 0,C 3) 12.70 0.002142 -6.08 6.61
52. D(N 2,C 1,N 0,H 9) -170.00 0.002757 -7.97 -177.97
53. D(O 10,C 1,N 0,H 9) 8.74 0.002117 -6.98 1.75
54. D(O 10,C 1,N 0,C 3) -168.57 0.001503 -5.10 -173.67
55. D(H 17,N 2,C 1,N 0) 168.75 -0.002660 7.32 176.07
56. D(C 5,N 2,C 1,N 0) -11.65 -0.002520 6.55 -5.10
57. D(C 5,N 2,C 1,O 10) 169.62 -0.001893 5.57 175.19
58. D(H 17,N 2,C 1,O 10) -9.98 -0.002033 6.34 -3.63
59. D(O 11,C 3,N 0,H 9) -4.07 -0.001346 4.38 0.31
60. D(O 11,C 3,N 0,C 1) 173.21 -0.000716 2.49 175.69
61. D(C 4,C 3,N 0,C 1) -7.19 -0.000744 2.66 -4.54
62. D(C 4,C 3,N 0,H 9) 175.53 -0.001374 4.55 180.09
63. D(N 6,C 4,C 3,N 0) -179.90 0.000143 -0.45 -180.35
64. D(C 5,C 4,C 3,O 11) -179.61 0.000142 -0.10 -179.72
65. D(C 5,C 4,C 3,N 0) 0.81 0.000160 -0.28 0.53
66. D(N 6,C 4,C 3,O 11) -0.32 0.000124 -0.27 -0.60
67. D(N 8,C 5,C 4,N 6) 0.20 0.000015 0.01 0.21
68. D(N 2,C 5,C 4,N 6) 179.56 -0.000474 1.23 180.79
69. D(N 2,C 5,C 4,C 3) -0.99 -0.000504 1.10 0.11
70. D(N 8,C 5,N 2,H 17) 5.67 0.001077 -3.44 2.23
71. D(N 8,C 5,N 2,C 1) -173.92 0.000924 -2.66 -176.58
72. D(N 8,C 5,C 4,C 3) 179.65 -0.000015 -0.12 179.53
73. D(C 4,C 5,N 2,H 17) -173.59 0.001626 -4.87 -178.46
74. D(C 4,C 5,N 2,C 1) 6.82 0.001473 -4.09 2.73
75. D(C 12,N 6,C 4,C 5) 177.29 0.000123 -0.13 177.15
76. D(C 12,N 6,C 4,C 3) -2.10 0.000137 0.02 -2.09
77. D(C 7,N 6,C 4,C 5) -0.13 -0.000040 -0.07 -0.20
78. D(C 7,N 6,C 4,C 3) -179.52 -0.000026 0.08 -179.44
79. D(H 14,C 7,N 6,C 4) 179.99 0.000035 0.16 180.14
80. D(N 8,C 7,N 6,C 12) -177.39 -0.000274 0.22 -177.17
81. D(N 8,C 7,N 6,C 4) 0.03 0.000062 0.11 0.14
82. D(H 14,C 7,N 6,C 12) 2.57 -0.000301 0.26 2.83
83. D(C 5,N 8,C 7,H 14) -179.87 -0.000030 -0.15 -180.02
84. D(C 5,N 8,C 7,N 6) 0.09 -0.000055 -0.10 -0.01
85. D(C 7,N 8,C 5,C 4) -0.18 0.000027 0.05 -0.12
86. D(C 7,N 8,C 5,N 2) -179.49 0.000536 -1.25 -180.74
87. D(H 16,C 12,N 6,C 4) -72.71 0.001858 -1.18 -73.89
88. D(H 15,C 12,N 6,C 7) -138.45 -0.000353 0.26 -138.19
89. D(H 15,C 12,N 6,C 4) 44.68 -0.000588 0.36 45.04
90. D(H 13,C 12,N 6,C 7) -18.02 -0.000395 0.37 -17.65
91. D(H 13,C 12,N 6,C 4) 165.11 -0.000630 0.47 165.58
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.063 %)
Internal coordinates : 0.000 s ( 0.051 %)
B/P matrices and projection : 0.003 s ( 4.637 %)
Hessian update/contruction : 0.058 s (92.530 %)
Making the step : 0.001 s ( 1.403 %)
Converting the step to Cartesian: 0.000 s ( 0.201 %)
Storing new data : 0.000 s ( 0.084 %)
Checking convergence : 0.000 s ( 0.101 %)
Final printing : 0.001 s ( 0.929 %)
Total time : 0.063 s
Time for energy+gradient : 31.008 s
Time for complete geometry iter : 31.135 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.485611 0.632351 -0.213108
C 1.696893 -0.753911 -0.297871
N 0.517645 -1.497068 -0.282067
C 0.299895 1.372339 0.008360
C -0.827231 0.471446 0.056513
C -0.711174 -0.912556 -0.085433
N -2.179148 0.699290 0.253518
C -2.768610 -0.532372 0.212969
N -1.912280 -1.536212 0.010093
H 2.346010 1.184700 -0.260219
O 2.808321 -1.253618 -0.385433
O 0.300216 2.596912 0.129161
C -2.808858 1.980815 0.511581
H -3.903214 1.888211 0.366563
H -3.852808 -0.657417 0.339517
H -2.410528 2.750807 -0.173280
H -2.608286 2.328145 1.544648
H 0.601525 -2.506611 -0.406523
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.807398 1.194970 -0.402717
1 C 6.0000 0 12.011 3.206664 -1.424685 -0.562895
2 N 7.0000 0 14.007 0.978207 -2.829049 -0.533030
3 C 6.0000 0 12.011 0.566720 2.593346 0.015798
4 C 6.0000 0 12.011 -1.563241 0.890905 0.106794
5 C 6.0000 0 12.011 -1.343924 -1.724481 -0.161445
6 N 7.0000 0 14.007 -4.117993 1.321466 0.479080
7 C 6.0000 0 12.011 -5.231915 -1.006037 0.402452
8 N 7.0000 0 14.007 -3.613685 -2.903021 0.019072
9 H 1.0000 0 1.008 4.433316 2.238759 -0.491743
10 O 8.0000 0 15.999 5.306958 -2.368995 -0.728362
11 O 8.0000 0 15.999 0.567326 4.907453 0.244079
12 C 6.0000 0 12.011 -5.307971 3.743199 0.966748
13 H 1.0000 0 1.008 -7.376006 3.568202 0.692703
14 H 1.0000 0 1.008 -7.280753 -1.242339 0.641595
15 H 1.0000 0 1.008 -4.555237 5.198272 -0.327452
16 H 1.0000 0 1.008 -4.928945 4.399556 2.918962
17 H 1.0000 0 1.008 1.136717 -4.736809 -0.768218
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.404829681268 0.00000000 0.00000000
N 2 1 0 1.393973054678 113.46327936 0.00000000
C 1 2 3 1.415115919878 130.65216054 6.68926087
C 4 1 2 1.443724995490 109.45495816 355.66108150
C 3 2 1 1.374886953592 122.07709150 354.74918959
N 5 4 1 1.385064148848 131.61472419 179.62704980
C 7 5 4 1.366053086834 105.58344431 180.65316146
N 8 7 5 1.334974121607 113.93470155 0.16538289
H 1 2 3 1.023520937028 113.78579335 182.20486717
O 2 1 3 1.221739137760 123.00752490 179.55647340
O 4 1 2 1.230516752799 122.38033218 175.82972953
C 7 5 4 1.451012667928 126.45388131 358.00408856
H 13 7 5 1.107800981175 109.36605198 165.55041067
H 8 7 5 1.098697795475 121.66887386 180.13342022
H 13 7 5 1.104802878104 110.41543418 45.03498731
H 13 7 5 1.108193849519 111.34958681 286.18555760
H 3 2 1 1.020638081216 117.15631337 175.84019105
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.654743362400 0.00000000 0.00000000
N 2 1 0 2.634227311407 113.46327936 0.00000000
C 1 2 3 2.674181536321 130.65216054 6.68926087
C 4 1 2 2.728244854174 109.45495816 355.66108150
C 3 2 1 2.598159807390 122.07709150 354.74918959
N 5 4 1 2.617391919235 131.61472419 179.62704980
C 7 5 4 2.581466218514 105.58344431 180.65316146
N 8 7 5 2.522735485710 113.93470155 0.16538289
H 1 2 3 1.934174263317 113.78579335 182.20486717
O 2 1 3 2.308752377459 123.00752490 179.55647340
O 4 1 2 2.325339665991 122.38033218 175.82972953
C 7 5 4 2.742016559235 126.45388131 358.00408856
H 13 7 5 2.093440465309 109.36605198 165.55041067
H 8 7 5 2.076237937390 121.66887386 180.13342022
H 13 7 5 2.087774871585 110.41543418 45.03498731
H 13 7 5 2.094182878886 111.34958681 286.18555760
H 3 2 1 1.928726455349 117.15631337 175.84019105
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3637
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9572
la=0 lb=0: 1031 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 487 shell pairs
la=2 lb=1: 323 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.961524525915 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.327e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91519
Total number of batches ... 1442
Average number of points per batch ... 63
Average number of grid points per atom ... 5084
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6596323101779262 0.00e+00 2.83e-04 9.24e-03 4.12e-02 0.700 1.6
2 -600.6613236321921931 -1.69e-03 2.57e-04 8.72e-03 3.18e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6626171578824369 -1.29e-03 1.96e-04 6.76e-03 2.31e-02 0.700 1.3
4 -600.6635293437383325 -9.12e-04 4.77e-04 1.64e-02 1.64e-02 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6656606876487103 -2.13e-03 3.49e-05 8.07e-04 5.33e-04 1.5
*** Restarting incremental Fock matrix formation ***
6 -600.6656601784665099 5.09e-07 8.78e-05 2.39e-03 2.59e-04 1.7
7 -600.6656356355748585 2.45e-05 6.94e-05 1.92e-03 9.23e-04 1.3
8 -600.6656630602893756 -2.74e-05 1.18e-05 3.01e-04 6.23e-05 1.4
9 -600.6656626260036091 4.34e-07 8.63e-06 2.46e-04 1.82e-04 1.2
10 -600.6656631272838922 -5.01e-07 4.34e-06 1.50e-04 2.14e-05 1.1
11 -600.6656630844121310 4.29e-08 2.86e-06 1.03e-04 4.11e-05 1.1
12 -600.6656631428244282 -5.84e-08 7.51e-07 3.60e-05 2.96e-06 1.0
13 -600.6656631393321959 3.49e-09 5.04e-07 2.55e-05 7.12e-06 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66566314317936 Eh -16344.94366 eV
Components:
Nuclear Repulsion : 694.96152452591457 Eh 18910.86449 eV
Electronic Energy : -1295.62718766909393 Eh -35255.80815 eV
One Electron Energy: -2196.03149844153631 Eh -59757.05506 eV
Two Electron Energy: 900.40431077244250 Eh 24501.24692 eV
Virial components:
Potential Energy : -1195.85524319450451 Eh -32540.87551 eV
Kinetic Energy : 595.18958005132515 Eh 16195.93186 eV
Virial Ratio : 2.00920056949146
DFT components:
N(Alpha) : 43.000023630063 electrons
N(Beta) : 43.000023630063 electrons
N(Total) : 86.000047260125 electrons
E(X) : -75.957984927305 Eh
E(C) : -2.945749536791 Eh
E(XC) : -78.903734464095 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4922e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.5457e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.0391e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 5.3306e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.1174e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3471e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 17 sec
Finished LeanSCF after 17.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021579023
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687242165919
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000306832 0.000110153 -0.000036694
2 C : 0.000382675 -0.000164886 -0.000050429
3 N : 0.000215697 -0.000292619 -0.000057511
4 C : 0.000262215 0.000352455 -0.000007915
5 C : -0.000253510 -0.000084155 0.000015453
6 C : -0.000529010 -0.000126188 0.000047778
7 N : -0.000326084 -0.000018190 0.000033652
8 C : 0.000147373 -0.000146768 -0.000037927
9 N : -0.000289613 -0.000374707 -0.000005042
10 H : 0.000159180 0.000085684 -0.000010503
11 O : 0.000346193 -0.000162497 -0.000037163
12 O : 0.000237526 0.000464577 0.000005690
13 C : -0.000386276 0.000355190 0.000094122
14 H : -0.000076894 0.000074065 0.000011948
15 H : -0.000084699 -0.000059984 0.000003932
16 H : -0.000080903 0.000099126 -0.000002158
17 H : -0.000086274 0.000088598 0.000060972
18 H : 0.000055569 -0.000199856 -0.000028204
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 ... 0.0014823024
RMS gradient ... 0.0002017158
MAX gradient ... 0.0005290099
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.002755631 -0.002402369 -0.001206510
2 C : -0.000581432 0.000410903 0.000719553
3 N : 0.000263801 0.003049133 0.000492683
4 C : 0.001320372 -0.001595953 0.000400454
5 C : -0.000092736 -0.001661637 -0.001335650
6 C : -0.001570583 -0.000781626 0.000372184
7 N : 0.000745425 0.001116420 0.000334560
8 C : 0.003637280 0.001057734 -0.000665454
9 N : -0.000122007 -0.000050764 0.000820512
10 H : -0.000458812 -0.000412088 -0.000940750
11 O : 0.000942909 -0.000475018 0.001581139
12 O : -0.000692535 0.001821863 0.000766965
13 C : 0.002514636 -0.002589755 -0.000028162
14 H : -0.001309053 0.000731863 -0.000223079
15 H : -0.000064793 -0.000811846 -0.000004323
16 H : -0.000954216 0.000719669 0.001137283
17 H : -0.000415987 0.001060797 -0.000744593
18 H : -0.000406639 0.000812671 -0.001476814
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000168618 -0.0000056932 -0.0001045770
Norm of the Cartesian gradient ... 0.0093762075
RMS gradient ... 0.0012759402
MAX gradient ... 0.0036372798
-------
TIMINGS
-------
Total SCF gradient time .... 9.566 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.315 sec ( 3.3%)
RI-J Coulomb gradient .... 1.686 sec ( 17.6%)
XC gradient .... 7.534 sec ( 78.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.687242166 Eh
Current gradient norm .... 0.009376208 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 .... 0.981819865
Lowest eigenvalues of augmented Hessian:
-0.000669927 0.014099221 0.016807294 0.017112287 0.017470838
Length of the computed step .... 0.193329812
The final length of the internal step .... 0.193329812
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0202664711
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0292343368 RMS(Int)= 1.3122348911
done
Storing new coordinates .... done
The predicted energy change is .... -0.000347483
Previously predicted energy change .... -0.002220184
Actually observed energy change .... -0.002452839
Ratio of predicted to observed change .... 1.104790780
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0024528393 0.0000050000 NO
RMS gradient 0.0008783578 0.0001000000 NO
MAX gradient 0.0020074471 0.0003000000 NO
RMS step 0.0202664711 0.0020000000 NO
MAX step 0.0655361952 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0026 Max(Angles) 0.66
Max(Dihed) 3.75 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) 1.4048 -0.002007 0.0026 1.4074
2. B(N 2,C 1) 1.3940 -0.002001 0.0023 1.3962
3. B(C 3,N 0) 1.4151 -0.001127 0.0011 1.4162
4. B(C 4,C 3) 1.4437 -0.001275 0.0014 1.4451
5. B(C 5,C 4) 1.3961 -0.001059 0.0010 1.3971
6. B(C 5,N 2) 1.3749 -0.001670 0.0014 1.3762
7. B(N 6,C 4) 1.3851 -0.001623 0.0016 1.3867
8. B(C 7,N 6) 1.3661 -0.000655 0.0002 1.3663
9. B(N 8,C 7) 1.3350 -0.001412 0.0011 1.3360
10. B(N 8,C 5) 1.3567 -0.001906 0.0018 1.3585
11. B(H 9,N 0) 1.0235 -0.000564 0.0008 1.0243
12. B(O 10,C 1) 1.2217 0.000939 -0.0007 1.2210
13. B(O 11,C 3) 1.2305 0.001889 -0.0011 1.2294
14. B(C 12,N 6) 1.4510 0.000026 0.0017 1.4527
15. B(H 13,C 12) 1.1078 0.001262 -0.0016 1.1062
16. B(H 14,C 7) 1.0987 0.000156 -0.0002 1.0985
17. B(H 15,C 12) 1.1048 -0.000548 -0.0002 1.1046
18. B(H 16,C 12) 1.1082 -0.000438 0.0004 1.1086
19. B(H 17,N 2) 1.0206 -0.000658 0.0009 1.0215
20. A(C 1,N 0,C 3) 130.65 0.001277 0.13 130.79
21. A(C 1,N 0,H 9) 113.79 -0.000840 -0.06 113.73
22. A(C 3,N 0,H 9) 115.43 -0.000454 -0.11 115.32
23. A(N 2,C 1,O 10) 123.53 0.000593 -0.10 123.43
24. A(N 0,C 1,O 10) 123.01 0.000583 -0.13 122.88
25. A(N 0,C 1,N 2) 113.46 -0.001176 0.20 113.66
26. A(C 1,N 2,H 17) 117.16 -0.000372 -0.15 117.01
27. A(C 5,N 2,H 17) 120.76 -0.000766 0.04 120.80
28. A(C 1,N 2,C 5) 122.08 0.001138 0.10 122.18
29. A(N 0,C 3,C 4) 109.45 -0.000910 0.12 109.57
30. A(C 4,C 3,O 11) 128.16 -0.000430 0.09 128.25
31. A(N 0,C 3,O 11) 122.38 0.001340 -0.21 122.17
32. A(C 3,C 4,N 6) 131.61 -0.000635 0.12 131.73
33. A(C 3,C 4,C 5) 123.39 0.000271 -0.04 123.35
34. A(C 5,C 4,N 6) 104.99 0.000362 -0.08 104.91
35. A(N 2,C 5,C 4) 120.68 -0.000677 0.10 120.78
36. A(C 4,C 5,N 8) 112.02 0.000749 -0.09 111.93
37. A(N 2,C 5,N 8) 127.29 -0.000073 -0.06 127.24
38. A(C 7,N 6,C 12) 127.90 -0.000025 0.14 128.04
39. A(C 4,N 6,C 12) 126.45 0.001437 -0.33 126.12
40. A(C 4,N 6,C 7) 105.58 -0.001412 0.20 105.78
41. A(N 6,C 7,N 8) 113.93 0.001621 -0.20 113.73
42. A(N 8,C 7,H 14) 124.40 -0.001639 0.36 124.75
43. A(N 6,C 7,H 14) 121.67 0.000018 -0.16 121.51
44. A(C 5,N 8,C 7) 103.47 -0.001320 0.17 103.64
45. A(H 15,C 12,H 16) 107.11 -0.001665 0.66 107.77
46. A(H 13,C 12,H 16) 109.09 -0.000838 0.19 109.28
47. A(N 6,C 12,H 16) 111.35 0.001291 -0.42 110.93
48. A(H 13,C 12,H 15) 109.47 -0.001222 0.46 109.93
49. A(N 6,C 12,H 15) 110.42 0.001727 -0.44 109.98
50. A(N 6,C 12,H 13) 109.37 0.000601 -0.40 108.96
51. D(N 2,C 1,N 0,C 3) 6.69 0.000885 -3.52 3.17
52. D(N 2,C 1,N 0,H 9) -177.80 0.000582 -2.64 -180.44
53. D(O 10,C 1,N 0,H 9) 1.76 0.000620 -2.87 -1.11
54. D(O 10,C 1,N 0,C 3) -173.75 0.000924 -3.75 -177.51
55. D(H 17,N 2,C 1,N 0) 175.84 -0.000790 3.47 179.31
56. D(C 5,N 2,C 1,N 0) -5.25 -0.000777 3.19 -2.06
57. D(C 5,N 2,C 1,O 10) 175.20 -0.000815 3.42 178.61
58. D(H 17,N 2,C 1,O 10) -3.71 -0.000828 3.69 -0.02
59. D(O 11,C 3,N 0,H 9) 0.37 -0.000328 1.51 1.88
60. D(O 11,C 3,N 0,C 1) 175.83 -0.000647 2.38 178.21
61. D(C 4,C 3,N 0,C 1) -4.34 -0.000504 1.89 -2.45
62. D(C 4,C 3,N 0,H 9) -179.80 -0.000184 1.02 -178.78
63. D(N 6,C 4,C 3,N 0) 179.63 -0.000243 0.64 180.27
64. D(C 5,C 4,C 3,O 11) -179.58 0.000080 -0.50 -180.07
65. D(C 5,C 4,C 3,N 0) 0.61 -0.000077 0.04 0.64
66. D(N 6,C 4,C 3,O 11) -0.55 -0.000085 0.11 -0.45
67. D(N 8,C 5,C 4,N 6) 0.17 0.000070 -0.23 -0.06
68. D(N 2,C 5,C 4,N 6) -179.19 0.000191 -0.60 -179.79
69. D(N 2,C 5,C 4,C 3) 0.06 0.000054 -0.13 -0.07
70. D(N 8,C 5,N 2,H 17) 2.11 0.000610 -2.36 -0.26
71. D(N 8,C 5,N 2,C 1) -176.76 0.000592 -2.08 -178.84
72. D(N 8,C 5,C 4,C 3) 179.41 -0.000067 0.24 179.66
73. D(C 4,C 5,N 2,H 17) -178.64 0.000473 -1.91 -180.55
74. D(C 4,C 5,N 2,C 1) 2.49 0.000455 -1.62 0.87
75. D(C 12,N 6,C 4,C 5) 177.16 -0.000147 0.46 177.62
76. D(C 12,N 6,C 4,C 3) -2.00 -0.000005 -0.06 -2.06
77. D(C 7,N 6,C 4,C 5) -0.19 -0.000136 0.43 0.24
78. D(C 7,N 6,C 4,C 3) -179.35 0.000006 -0.09 -179.44
79. D(H 14,C 7,N 6,C 4) -179.87 -0.000007 0.06 -179.80
80. D(N 8,C 7,N 6,C 12) -177.13 0.000136 -0.50 -177.64
81. D(N 8,C 7,N 6,C 4) 0.17 0.000176 -0.49 -0.32
82. D(H 14,C 7,N 6,C 12) 2.83 -0.000047 0.05 2.88
83. D(C 5,N 8,C 7,H 14) 179.97 0.000056 -0.20 179.78
84. D(C 5,N 8,C 7,N 6) -0.06 -0.000132 0.34 0.28
85. D(C 7,N 8,C 5,C 4) -0.07 0.000034 -0.06 -0.14
86. D(C 7,N 8,C 5,N 2) 179.23 -0.000102 0.32 179.55
87. D(H 16,C 12,N 6,C 4) -73.81 0.000100 -0.14 -73.96
88. D(H 15,C 12,N 6,C 7) -138.20 -0.000066 0.17 -138.02
89. D(H 15,C 12,N 6,C 4) 45.03 -0.000031 0.14 45.18
90. D(H 13,C 12,N 6,C 7) -17.68 -0.000111 0.19 -17.50
91. D(H 13,C 12,N 6,C 4) 165.55 -0.000076 0.16 165.71
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.021 %)
Internal coordinates : 0.000 s ( 0.031 %)
B/P matrices and projection : 0.001 s ( 0.654 %)
Hessian update/contruction : 0.128 s (98.103 %)
Making the step : 0.001 s ( 0.604 %)
Converting the step to Cartesian: 0.000 s ( 0.080 %)
Storing new data : 0.000 s ( 0.035 %)
Checking convergence : 0.000 s ( 0.040 %)
Final printing : 0.001 s ( 0.431 %)
Total time : 0.130 s
Time for energy+gradient : 28.755 s
Time for complete geometry iter : 28.921 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.488659 0.634017 -0.197159
C 1.696995 -0.752055 -0.321477
N 0.518868 -1.499324 -0.272084
C 0.301460 1.373142 0.025807
C -0.827413 0.471602 0.070816
C -0.710517 -0.913347 -0.073514
N -2.182952 0.697769 0.255724
C -2.773913 -0.533557 0.216340
N -1.914434 -1.536405 0.014421
H 2.351042 1.186007 -0.225842
O 2.803207 -1.246780 -0.471368
O 0.303725 2.597162 0.140553
C -2.810634 1.984462 0.502189
H -3.902084 1.886737 0.350698
H -3.859451 -0.653398 0.334197
H -2.401136 2.742598 -0.188967
H -2.614208 2.329070 1.537408
H 0.606767 -2.512451 -0.368754
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.813159 1.198119 -0.372577
1 C 6.0000 0 12.011 3.206856 -1.421178 -0.607504
2 N 7.0000 0 14.007 0.980518 -2.833311 -0.514164
3 C 6.0000 0 12.011 0.569676 2.594863 0.048768
4 C 6.0000 0 12.011 -1.563584 0.891198 0.133823
5 C 6.0000 0 12.011 -1.342683 -1.725975 -0.138920
6 N 7.0000 0 14.007 -4.125182 1.318592 0.483248
7 C 6.0000 0 12.011 -5.241937 -1.008276 0.408822
8 N 7.0000 0 14.007 -3.617755 -2.903385 0.027252
9 H 1.0000 0 1.008 4.442826 2.241229 -0.426780
10 O 8.0000 0 15.999 5.297293 -2.356072 -0.890756
11 O 8.0000 0 15.999 0.573957 4.907926 0.265607
12 C 6.0000 0 12.011 -5.311328 3.750090 0.948999
13 H 1.0000 0 1.008 -7.373871 3.565416 0.662723
14 H 1.0000 0 1.008 -7.293306 -1.234743 0.631540
15 H 1.0000 0 1.008 -4.537489 5.182759 -0.357095
16 H 1.0000 0 1.008 -4.940136 4.401304 2.905280
17 H 1.0000 0 1.008 1.146623 -4.747843 -0.696844
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.407144296816 0.00000000 0.00000000
N 2 1 0 1.396006684219 113.52820150 0.00000000
C 1 2 3 1.416143494424 130.70329005 3.16013667
C 4 1 2 1.445390729835 109.51837239 357.58184323
C 3 2 1 1.376294399286 122.07581159 357.89899260
N 5 4 1 1.386661638396 131.75191415 180.29354689
C 7 5 4 1.366363190268 105.78171566 180.55905234
N 8 7 5 1.336107065307 113.73661023 359.66971076
H 1 2 3 1.024314190231 113.80929278 179.56936507
O 2 1 3 1.221034025834 122.96178488 179.30955190
O 4 1 2 1.229388921255 122.19480490 178.25543148
C 7 5 4 1.452689974609 126.11960731 357.94169999
H 13 7 5 1.106238911408 108.95505515 165.70888641
H 8 7 5 1.098473677923 121.50925664 180.18541046
H 13 7 5 1.104605789398 109.97287317 45.17027973
H 13 7 5 1.108610181427 110.92825681 286.04560886
H 3 2 1 1.021517054568 117.06027434 179.27375265
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.659117351892 0.00000000 0.00000000
N 2 1 0 2.638070314297 113.52820150 0.00000000
C 1 2 3 2.676123370795 130.70329005 3.16013667
C 4 1 2 2.731392635898 109.51837239 357.58184323
C 3 2 1 2.600819494301 122.07581159 357.89899260
N 5 4 1 2.620410736983 131.75191415 180.29354689
C 7 5 4 2.582052229077 105.78171566 180.55905234
N 8 7 5 2.524876439027 113.73661023 359.66971076
H 1 2 3 1.935673294627 113.80929278 179.56936507
O 2 1 3 2.307419909025 122.96178488 179.30955190
O 4 1 2 2.323208373249 122.19480490 178.25543148
C 7 5 4 2.745186209504 126.11960731 357.94169999
H 13 7 5 2.090488581249 108.95505515 165.70888641
H 8 7 5 2.075814416596 121.50925664 180.18541046
H 13 7 5 2.087402427906 109.97287317 45.17027973
H 13 7 5 2.094969632174 110.92825681 286.04560886
H 3 2 1 1.930387474264 117.06027434 179.27375265
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3636
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9569
la=0 lb=0: 1030 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 322 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.442384961838 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.366e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91534
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 0.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6634053069865331 0.00e+00 1.67e-04 7.15e-03 2.94e-02 0.700 1.4
2 -600.6641494791081186 -7.44e-04 1.55e-04 6.61e-03 2.28e-02 0.700 1.1
***Turning on AO-DIIS***
3 -600.6647194911713541 -5.70e-04 1.19e-04 5.08e-03 1.65e-02 0.700 1.4
4 -600.6651218020217584 -4.02e-04 2.90e-04 1.23e-02 1.17e-02 0.000 1.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -600.6660601547685019 -9.38e-04 1.68e-05 4.57e-04 3.02e-04 1.4
*** Restarting incremental Fock matrix formation ***
6 -600.6660602232961992 -6.85e-08 4.17e-05 1.31e-03 1.43e-04 1.8
7 -600.6660554812058308 4.74e-06 3.23e-05 1.03e-03 4.90e-04 1.2
8 -600.6660608274619335 -5.35e-06 4.93e-06 1.22e-04 2.90e-05 1.1
9 -600.6660607531457572 7.43e-08 3.54e-06 9.03e-05 7.85e-05 1.1
10 -600.6660608381639577 -8.50e-08 1.68e-06 5.57e-05 6.70e-06 1.2
11 -600.6660608290048913 9.16e-09 1.11e-06 3.17e-05 1.24e-05 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66606083988336 Eh -16344.95448 eV
Components:
Nuclear Repulsion : 694.44238496183834 Eh 18896.73799 eV
Electronic Energy : -1295.10844580172170 Eh -35241.69246 eV
One Electron Energy: -2195.01121776110358 Eh -59729.29181 eV
Two Electron Energy: 899.90277195938188 Eh 24487.59935 eV
Virial components:
Potential Energy : -1195.82650587560556 Eh -32540.09353 eV
Kinetic Energy : 595.16044503572232 Eh 16195.13905 eV
Virial Ratio : 2.00925064131880
DFT components:
N(Alpha) : 43.000023555367 electrons
N(Beta) : 43.000023555367 electrons
N(Total) : 86.000047110735 electrons
E(X) : -75.951320015657 Eh
E(C) : -2.945182008554 Eh
E(XC) : -78.896502024211 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.1591e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1689e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1054e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0192e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2399e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2138e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 15 sec
Finished LeanSCF after 15.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021565341
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687626180555
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000308759 0.000111287 -0.000033747
2 C : 0.000384324 -0.000164396 -0.000056324
3 N : 0.000215902 -0.000294768 -0.000057537
4 C : 0.000263472 0.000353519 -0.000002250
5 C : -0.000227639 -0.000067310 0.000016306
6 C : -0.000470502 -0.000146493 0.000040190
7 N : -0.000332739 -0.000011335 0.000034948
8 C : 0.000068215 -0.000151239 -0.000026207
9 N : -0.000289852 -0.000375917 -0.000004257
10 H : 0.000158810 0.000085431 -0.000008023
11 O : 0.000344282 -0.000161195 -0.000049833
12 O : 0.000238172 0.000463630 0.000008528
13 C : -0.000385571 0.000356090 0.000090513
14 H : -0.000077145 0.000074213 0.000011043
15 H : -0.000087186 -0.000060115 0.000003873
16 H : -0.000080831 0.000099308 -0.000003129
17 H : -0.000086569 0.000088849 0.000059755
18 H : 0.000056101 -0.000199559 -0.000023849
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 ... 0.0014564896
RMS gradient ... 0.0001982031
MAX gradient ... 0.0004705023
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.002346542 -0.000728000 -0.001768577
2 C : 0.001278702 -0.000698543 0.001262265
3 N : -0.000022480 0.001957270 -0.000038558
4 C : 0.001169025 0.000157399 0.001516760
5 C : 0.000519106 -0.000430326 -0.000721606
6 C : -0.000473924 -0.000670189 -0.000371908
7 N : -0.000716634 0.000336716 -0.000199589
8 C : 0.000803179 0.000481725 0.000607215
9 N : -0.000533740 -0.000371880 0.000056628
10 H : 0.000234592 -0.000081232 0.000314087
11 O : 0.000257057 -0.000036499 -0.000160142
12 O : -0.000263751 0.000443819 -0.000200468
13 C : 0.001123846 -0.000080084 -0.000412349
14 H : -0.000285422 -0.000079359 -0.000088516
15 H : -0.000040622 -0.000268421 -0.000058917
16 H : -0.000456094 -0.000028964 0.000502995
17 H : -0.000170468 0.000187636 -0.000059182
18 H : -0.000075829 -0.000091068 -0.000180138
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000131478 -0.0000282207 -0.0001692009
Norm of the Cartesian gradient ... 0.0052230464
RMS gradient ... 0.0007107666
MAX gradient ... 0.0023465418
-------
TIMINGS
-------
Total SCF gradient time .... 9.483 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.309 sec ( 3.3%)
RI-J Coulomb gradient .... 1.699 sec ( 17.9%)
XC gradient .... 7.440 sec ( 78.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.687626181 Eh
Current gradient norm .... 0.005223046 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 .... 0.996647574
Lowest eigenvalues of augmented Hessian:
-0.000111939 0.011185276 0.016837214 0.017139905 0.018111111
Length of the computed step .... 0.082089710
The final length of the internal step .... 0.082089710
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0086053398
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0077380542 RMS(Int)= 1.6105524473
done
Storing new coordinates .... done
The predicted energy change is .... -0.000056347
Previously predicted energy change .... -0.000347483
Actually observed energy change .... -0.000384015
Ratio of predicted to observed change .... 1.105132227
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003840146 0.0000050000 NO
RMS gradient 0.0003129044 0.0001000000 NO
MAX gradient 0.0010047785 0.0003000000 NO
RMS step 0.0086053398 0.0020000000 NO
MAX step 0.0397727378 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0012 Max(Angles) 0.31
Max(Dihed) 2.28 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4071 -0.000242 0.0009 1.4081
2. B(N 2,C 1) 1.3960 -0.000307 0.0009 1.3969
3. B(C 3,N 0) 1.4161 -0.000425 0.0009 1.4170
4. B(C 4,C 3) 1.4454 0.000067 0.0001 1.4455
5. B(C 5,C 4) 1.3973 0.000002 0.0001 1.3974
6. B(C 5,N 2) 1.3763 -0.000130 0.0003 1.3766
7. B(N 6,C 4) 1.3867 0.000276 -0.0001 1.3866
8. B(C 7,N 6) 1.3664 -0.000112 0.0002 1.3666
9. B(N 8,C 7) 1.3361 -0.000097 0.0003 1.3364
10. B(N 8,C 5) 1.3584 0.000132 0.0001 1.3586
11. B(H 9,N 0) 1.0243 0.000146 -0.0001 1.0242
12. B(O 10,C 1) 1.2210 0.000267 -0.0003 1.2208
13. B(O 11,C 3) 1.2294 0.000423 -0.0004 1.2290
14. B(C 12,N 6) 1.4527 -0.000105 0.0002 1.4529
15. B(H 13,C 12) 1.1062 0.000302 -0.0007 1.1055
16. B(H 14,C 7) 1.0985 0.000063 -0.0002 1.0983
17. B(H 15,C 12) 1.1046 -0.000505 0.0012 1.1058
18. B(H 16,C 12) 1.1086 -0.000028 0.0001 1.1087
19. B(H 17,N 2) 1.0215 0.000100 -0.0000 1.0215
20. A(C 1,N 0,C 3) 130.70 0.000982 -0.09 130.61
21. A(C 1,N 0,H 9) 113.81 -0.000644 0.09 113.90
22. A(C 3,N 0,H 9) 115.40 -0.000360 0.02 115.42
23. A(N 2,C 1,O 10) 123.51 0.000581 -0.12 123.39
24. A(N 0,C 1,O 10) 122.96 0.000420 -0.10 122.86
25. A(N 0,C 1,N 2) 113.53 -0.001005 0.31 113.84
26. A(C 1,N 2,H 17) 117.06 -0.000356 0.03 117.09
27. A(C 5,N 2,H 17) 120.85 -0.000477 0.08 120.93
28. A(C 1,N 2,C 5) 122.08 0.000832 -0.11 121.97
29. A(N 0,C 3,C 4) 109.52 -0.000459 0.15 109.67
30. A(C 4,C 3,O 11) 128.28 -0.000046 -0.00 128.28
31. A(N 0,C 3,O 11) 122.19 0.000502 -0.13 122.07
32. A(C 3,C 4,N 6) 131.75 -0.000087 0.02 131.78
33. A(C 3,C 4,C 5) 123.34 0.000106 -0.01 123.33
34. A(C 5,C 4,N 6) 104.90 -0.000020 -0.01 104.90
35. A(N 2,C 5,C 4) 120.77 -0.000476 0.10 120.87
36. A(C 4,C 5,N 8) 111.95 0.000156 -0.04 111.91
37. A(N 2,C 5,N 8) 127.28 0.000319 -0.07 127.21
38. A(C 7,N 6,C 12) 128.04 -0.000106 0.03 128.07
39. A(C 4,N 6,C 12) 126.12 0.000369 -0.10 126.02
40. A(C 4,N 6,C 7) 105.78 -0.000268 0.08 105.86
41. A(N 6,C 7,N 8) 113.74 0.000450 -0.11 113.63
42. A(N 8,C 7,H 14) 124.75 -0.000506 0.14 124.89
43. A(N 6,C 7,H 14) 121.51 0.000055 -0.03 121.48
44. A(C 5,N 8,C 7) 103.63 -0.000319 0.08 103.71
45. A(H 15,C 12,H 16) 107.77 -0.000288 0.12 107.89
46. A(H 13,C 12,H 16) 109.28 -0.000171 0.08 109.36
47. A(N 6,C 12,H 16) 110.93 0.000305 -0.12 110.81
48. A(H 13,C 12,H 15) 109.92 -0.000214 0.11 110.03
49. A(N 6,C 12,H 15) 109.97 0.000697 -0.22 109.75
50. A(N 6,C 12,H 13) 108.96 -0.000334 0.03 108.98
51. D(N 2,C 1,N 0,C 3) 3.16 0.000485 -2.28 0.88
52. D(N 2,C 1,N 0,H 9) 179.57 0.000026 -0.56 179.01
53. D(O 10,C 1,N 0,H 9) -1.12 -0.000273 0.60 -0.52
54. D(O 10,C 1,N 0,C 3) -177.53 0.000186 -1.12 -178.65
55. D(H 17,N 2,C 1,N 0) 179.27 -0.000198 1.39 180.66
56. D(C 5,N 2,C 1,N 0) -2.10 -0.000236 1.39 -0.71
57. D(C 5,N 2,C 1,O 10) 178.59 0.000066 0.24 178.83
58. D(H 17,N 2,C 1,O 10) -0.03 0.000104 0.24 0.21
59. D(O 11,C 3,N 0,H 9) 1.89 0.000308 -0.92 0.97
60. D(O 11,C 3,N 0,C 1) 178.26 -0.000165 0.81 179.06
61. D(C 4,C 3,N 0,C 1) -2.42 -0.000454 1.90 -0.52
62. D(C 4,C 3,N 0,H 9) -178.78 0.000018 0.17 -178.61
63. D(N 6,C 4,C 3,N 0) -179.71 0.000085 -0.37 -180.08
64. D(C 5,C 4,C 3,O 11) 179.96 -0.000145 0.43 180.39
65. D(C 5,C 4,C 3,N 0) 0.69 0.000163 -0.75 -0.06
66. D(N 6,C 4,C 3,O 11) -0.43 -0.000223 0.80 0.37
67. D(N 8,C 5,C 4,N 6) -0.05 -0.000084 0.20 0.14
68. D(N 2,C 5,C 4,N 6) -179.76 0.000040 -0.24 -180.00
69. D(N 2,C 5,C 4,C 3) -0.07 -0.000021 0.06 -0.01
70. D(N 8,C 5,N 2,H 17) -0.26 0.000180 -0.93 -1.18
71. D(N 8,C 5,N 2,C 1) -178.83 0.000217 -0.92 -179.75
72. D(N 8,C 5,C 4,C 3) 179.64 -0.000145 0.49 180.13
73. D(C 4,C 5,N 2,H 17) 179.41 0.000034 -0.42 178.99
74. D(C 4,C 5,N 2,C 1) 0.83 0.000070 -0.41 0.42
75. D(C 12,N 6,C 4,C 5) 177.60 0.000021 -0.07 177.53
76. D(C 12,N 6,C 4,C 3) -2.06 0.000088 -0.39 -2.45
77. D(C 7,N 6,C 4,C 5) 0.22 0.000160 -0.38 -0.16
78. D(C 7,N 6,C 4,C 3) -179.44 0.000227 -0.70 -180.14
79. D(H 14,C 7,N 6,C 4) -179.81 -0.000041 0.09 -179.72
80. D(N 8,C 7,N 6,C 12) -177.65 -0.000072 0.13 -177.51
81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.42 0.09
82. D(H 14,C 7,N 6,C 12) 2.87 0.000085 -0.19 2.68
83. D(C 5,N 8,C 7,H 14) 179.75 -0.000017 0.01 179.77
84. D(C 5,N 8,C 7,N 6) 0.29 0.000142 -0.29 -0.00
85. D(C 7,N 8,C 5,C 4) -0.14 -0.000029 0.05 -0.08
86. D(C 7,N 8,C 5,N 2) 179.55 -0.000167 0.51 180.06
87. D(H 16,C 12,N 6,C 4) -73.95 -0.000167 -0.01 -73.96
88. D(H 15,C 12,N 6,C 7) -138.03 -0.000056 0.28 -137.75
89. D(H 15,C 12,N 6,C 4) 45.17 0.000113 -0.07 45.10
90. D(H 13,C 12,N 6,C 7) -17.49 -0.000099 0.29 -17.20
91. D(H 13,C 12,N 6,C 4) 165.71 0.000070 -0.07 165.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.069 %)
Internal coordinates : 0.000 s ( 0.080 %)
B/P matrices and projection : 0.003 s ( 7.505 %)
Hessian update/contruction : 0.040 s (88.522 %)
Making the step : 0.001 s ( 1.896 %)
Converting the step to Cartesian: 0.000 s ( 0.252 %)
Storing new data : 0.000 s ( 0.120 %)
Checking convergence : 0.000 s ( 0.145 %)
Final printing : 0.001 s ( 1.410 %)
Total time : 0.045 s
Time for energy+gradient : 26.257 s
Time for complete geometry iter : 26.330 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.490636 0.635423 -0.189250
C 1.695010 -0.750192 -0.331947
N 0.518973 -1.501214 -0.268657
C 0.300013 1.374011 0.021525
C -0.827963 0.471459 0.073838
C -0.709883 -0.913920 -0.067635
N -2.183701 0.696634 0.257665
C -2.776189 -0.534024 0.212408
N -1.914423 -1.536565 0.016644
H 2.352394 1.188088 -0.219341
O 2.800338 -1.244406 -0.487734
O 0.303039 2.597151 0.140856
C -2.810456 1.984322 0.502699
H -3.901124 1.888350 0.349911
H -3.862143 -0.652262 0.326533
H -2.396022 2.739602 -0.190487
H -2.613166 2.327760 1.538289
H 0.608646 -2.514967 -0.356329
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.816893 1.200775 -0.357631
1 C 6.0000 0 12.011 3.203105 -1.417657 -0.627288
2 N 7.0000 0 14.007 0.980716 -2.836883 -0.507687
3 C 6.0000 0 12.011 0.566943 2.596505 0.040676
4 C 6.0000 0 12.011 -1.564623 0.890929 0.139533
5 C 6.0000 0 12.011 -1.341484 -1.727058 -0.127811
6 N 7.0000 0 14.007 -4.126597 1.316447 0.486917
7 C 6.0000 0 12.011 -5.246236 -1.009159 0.401392
8 N 7.0000 0 14.007 -3.617735 -2.903687 0.031452
9 H 1.0000 0 1.008 4.445380 2.245161 -0.414495
10 O 8.0000 0 15.999 5.291872 -2.351586 -0.921684
11 O 8.0000 0 15.999 0.572661 4.907904 0.266179
12 C 6.0000 0 12.011 -5.310992 3.749825 0.949963
13 H 1.0000 0 1.008 -7.372056 3.568465 0.661236
14 H 1.0000 0 1.008 -7.298392 -1.232596 0.617058
15 H 1.0000 0 1.008 -4.527825 5.177097 -0.359969
16 H 1.0000 0 1.008 -4.938168 4.398829 2.906945
17 H 1.0000 0 1.008 1.150175 -4.752599 -0.673364
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.407856169019 0.00000000 0.00000000
N 2 1 0 1.396819161664 113.72564118 0.00000000
C 1 2 3 1.416870192129 130.54995684 0.86958970
C 4 1 2 1.445568174825 109.61008951 359.50920217
C 3 2 1 1.376738715310 121.92160644 359.23720004
N 5 4 1 1.386550268596 131.78690490 179.97453805
C 7 5 4 1.366604398268 105.85943217 179.87589666
N 8 7 5 1.336432778091 113.62984567 0.10628433
H 1 2 3 1.024192615580 113.95154262 179.02497272
O 2 1 3 1.220765243553 122.87571067 180.43953703
O 4 1 2 1.228950585206 122.08605767 179.11780735
C 7 5 4 1.452929624214 126.02058197 357.55194230
H 13 7 5 1.105491948602 108.98616188 165.64330003
H 8 7 5 1.098317553514 121.47796319 180.29652174
H 13 7 5 1.105762040263 109.75254764 45.09183012
H 13 7 5 1.108747051488 110.81104275 286.03105299
H 3 2 1 1.021481235326 117.11625439 180.63580416
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.660462595398 0.00000000 0.00000000
N 2 1 0 2.639605674158 113.72564118 0.00000000
C 1 2 3 2.677496630441 130.54995684 0.86958970
C 4 1 2 2.731727958331 109.61008951 359.50920217
C 3 2 1 2.601659129903 121.92160644 359.23720004
N 5 4 1 2.620200278561 131.78690490 179.97453805
C 7 5 4 2.582508046138 105.85943217 179.87589666
N 8 7 5 2.525491946987 113.62984567 0.10628433
H 1 2 3 1.935443551831 113.95154262 179.02497272
O 2 1 3 2.306911984126 122.87571067 180.43953703
O 4 1 2 2.322380038161 122.08605767 179.11780735
C 7 5 4 2.745639081625 126.02058197 357.55194230
H 13 7 5 2.089077026113 108.98616188 165.64330003
H 8 7 5 2.075519384219 121.47796319 180.29652174
H 13 7 5 2.089587425383 109.75254764 45.09183012
H 13 7 5 2.095228279106 110.81104275 286.03105299
H 3 2 1 1.930319785705 117.11625439 180.63580416
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3636
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9568
la=0 lb=0: 1030 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 322 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.365940926378 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.365e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91528
Total number of batches ... 1440
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 0.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6658751432419194 0.00e+00 9.78e-05 2.45e-03 5.27e-03 0.700 1.4
2 -600.6659386008334423 -6.35e-05 8.79e-05 2.35e-03 4.08e-03 0.700 1.2
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -600.6659870806915933 -4.85e-05 2.24e-04 6.03e-03 2.96e-03 1.4
*** Restarting incremental Fock matrix formation ***
4 -600.6661006323797665 -1.14e-04 2.23e-05 5.42e-04 6.85e-05 1.7
5 -600.6661000876467824 5.45e-07 1.52e-05 5.33e-04 2.48e-04 1.3
6 -600.6661009242627642 -8.37e-07 8.81e-06 1.70e-04 3.62e-05 1.2
7 -600.6661008364987993 8.78e-08 5.03e-06 1.61e-04 7.98e-05 1.2
8 -600.6661009694234963 -1.33e-07 4.08e-06 8.37e-05 2.21e-05 1.1
9 -600.6661009431682032 2.63e-08 2.30e-06 8.04e-05 3.82e-05 1.1
10 -600.6661009827853377 -3.96e-08 1.44e-06 3.56e-05 4.56e-06 1.2
11 -600.6661009792387631 3.55e-09 7.91e-07 1.69e-05 5.81e-06 1.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66610098175397 Eh -16344.95557 eV
Components:
Nuclear Repulsion : 694.36594092637824 Eh 18894.65784 eV
Electronic Energy : -1295.03204190813221 Eh -35239.61341 eV
One Electron Energy: -2194.86589061966833 Eh -59725.33726 eV
Two Electron Energy: 899.83384871153623 Eh 24485.72385 eV
Virial components:
Potential Energy : -1195.81982208892191 Eh -32539.91166 eV
Kinetic Energy : 595.15372110716794 Eh 16194.95609 eV
Virial Ratio : 2.00926211108003
DFT components:
N(Alpha) : 43.000022980846 electrons
N(Beta) : 43.000022980846 electrons
N(Total) : 86.000045961693 electrons
E(X) : -75.949897512261 Eh
E(C) : -2.945059304710 Eh
E(XC) : -78.894956816970 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.5466e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6862e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.9087e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9619e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.8082e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2573e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 15.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021564981
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687665962424
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000309956 0.000111934 -0.000031078
2 C : 0.000384281 -0.000164069 -0.000059072
3 N : 0.000215868 -0.000296085 -0.000056863
4 C : 0.000263277 0.000354045 -0.000003247
5 C : -0.000221394 -0.000062882 0.000016247
6 C : -0.000454626 -0.000151669 0.000037338
7 N : -0.000334105 -0.000010041 0.000035894
8 C : 0.000046812 -0.000152461 -0.000022786
9 N : -0.000289681 -0.000375935 -0.000003542
10 H : 0.000158833 0.000085678 -0.000008220
11 O : 0.000344026 -0.000160972 -0.000052246
12 O : 0.000237879 0.000463549 0.000008518
13 C : -0.000384837 0.000356492 0.000090170
14 H : -0.000077301 0.000074232 0.000011043
15 H : -0.000087979 -0.000060115 0.000003541
16 H : -0.000080724 0.000099156 -0.000002893
17 H : -0.000086608 0.000088834 0.000059745
18 H : 0.000056325 -0.000199690 -0.000022548
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 ... 0.0014507568
RMS gradient ... 0.0001974230
MAX gradient ... 0.0004635494
------------------
CARTESIAN GRADIENT
------------------
1 N : -0.000573299 0.000209498 -0.000069244
2 C : 0.000813334 -0.000442313 -0.001337856
3 N : 0.000076687 0.000275734 0.000208978
4 C : 0.000202519 0.000728730 -0.000961800
5 C : 0.000208767 0.000047631 -0.000413178
6 C : 0.000045877 -0.000295570 0.000199265
7 N : -0.000293330 0.000120834 0.000624134
8 C : -0.000484437 0.000323045 -0.000293877
9 N : -0.000223986 -0.000250212 0.000308471
10 H : 0.000191201 -0.000007420 0.000429907
11 O : -0.000168616 0.000101962 0.000584059
12 O : 0.000077954 -0.000331385 0.000567957
13 C : 0.000028621 -0.000289079 0.000143002
14 H : 0.000144230 -0.000090439 -0.000023712
15 H : 0.000004228 -0.000098332 -0.000118306
16 H : 0.000052825 0.000141038 -0.000167133
17 H : -0.000058046 0.000020206 0.000115139
18 H : -0.000044529 -0.000163927 0.000204196
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000195705 -0.0000302281 -0.0001813987
Norm of the Cartesian gradient ... 0.0027299172
RMS gradient ... 0.0003714947
MAX gradient ... 0.0013378563
-------
TIMINGS
-------
Total SCF gradient time .... 9.441 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.309 sec ( 3.3%)
RI-J Coulomb gradient .... 1.705 sec ( 18.1%)
XC gradient .... 7.394 sec ( 78.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.687665962 Eh
Current gradient norm .... 0.002729917 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 .... 0.998472651
Lowest eigenvalues of augmented Hessian:
-0.000061833 0.008145118 0.016858691 0.017303540 0.018552725
Length of the computed step .... 0.055332727
The final length of the internal step .... 0.055332727
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0058004458
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0077899215 RMS(Int)= 1.6100408368
done
Storing new coordinates .... done
The predicted energy change is .... -0.000031011
Previously predicted energy change .... -0.000056347
Actually observed energy change .... -0.000039782
Ratio of predicted to observed change .... 0.706021090
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000397819 0.0000050000 NO
RMS gradient 0.0001982218 0.0001000000 NO
MAX gradient 0.0004884362 0.0003000000 NO
RMS step 0.0058004458 0.0020000000 NO
MAX step 0.0223965424 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.09
Max(Dihed) 1.28 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,N 0) 1.4079 0.000399 -0.0002 1.4077
2. B(N 2,C 1) 1.3968 0.000305 -0.0000 1.3968
3. B(C 3,N 0) 1.4169 -0.000011 0.0003 1.4172
4. B(C 4,C 3) 1.4456 0.000340 -0.0003 1.4453
5. B(C 5,C 4) 1.3976 0.000236 -0.0001 1.3974
6. B(C 5,N 2) 1.3767 0.000298 -0.0001 1.3766
7. B(N 6,C 4) 1.3866 0.000438 -0.0005 1.3861
8. B(C 7,N 6) 1.3666 0.000076 0.0000 1.3666
9. B(N 8,C 7) 1.3364 0.000241 -0.0001 1.3364
10. B(N 8,C 5) 1.3586 0.000433 -0.0004 1.3582
11. B(H 9,N 0) 1.0242 0.000145 -0.0003 1.0239
12. B(O 10,C 1) 1.2208 -0.000268 0.0000 1.2208
13. B(O 11,C 3) 1.2290 -0.000274 -0.0000 1.2289
14. B(C 12,N 6) 1.4529 -0.000258 0.0003 1.4532
15. B(H 13,C 12) 1.1055 -0.000130 -0.0001 1.1054
16. B(H 14,C 7) 1.0983 -0.000006 -0.0000 1.0983
17. B(H 15,C 12) 1.1058 0.000219 0.0002 1.1060
18. B(H 16,C 12) 1.1087 0.000103 -0.0001 1.1086
19. B(H 17,N 2) 1.0215 0.000140 -0.0002 1.0213
20. A(C 1,N 0,C 3) 130.55 0.000228 -0.09 130.46
21. A(C 1,N 0,H 9) 113.95 -0.000162 0.08 114.03
22. A(C 3,N 0,H 9) 115.48 -0.000072 0.04 115.51
23. A(N 2,C 1,O 10) 123.40 0.000183 -0.09 123.30
24. A(N 0,C 1,O 10) 122.88 0.000078 -0.07 122.80
25. A(N 0,C 1,N 2) 113.73 -0.000265 0.09 113.82
26. A(C 1,N 2,H 17) 117.12 -0.000014 0.02 117.14
27. A(C 5,N 2,H 17) 120.95 -0.000171 0.06 121.01
28. A(C 1,N 2,C 5) 121.92 0.000182 -0.08 121.84
29. A(N 0,C 3,C 4) 109.61 -0.000064 0.04 109.65
30. A(C 4,C 3,O 11) 128.30 0.000035 -0.00 128.30
31. A(N 0,C 3,O 11) 122.09 0.000025 -0.05 122.04
32. A(C 3,C 4,N 6) 131.79 0.000032 0.01 131.80
33. A(C 3,C 4,C 5) 123.32 0.000048 -0.02 123.30
34. A(C 5,C 4,N 6) 104.89 -0.000081 0.01 104.90
35. A(N 2,C 5,C 4) 120.87 -0.000127 0.05 120.92
36. A(C 4,C 5,N 8) 111.91 -0.000071 -0.01 111.90
37. A(N 2,C 5,N 8) 127.22 0.000198 -0.05 127.18
38. A(C 7,N 6,C 12) 128.07 -0.000176 0.03 128.11
39. A(C 4,N 6,C 12) 126.02 0.000033 -0.04 125.98
40. A(C 4,N 6,C 7) 105.86 0.000146 0.01 105.87
41. A(N 6,C 7,N 8) 113.63 -0.000091 -0.03 113.60
42. A(N 8,C 7,H 14) 124.89 -0.000071 0.06 124.95
43. A(N 6,C 7,H 14) 121.48 0.000162 -0.03 121.44
44. A(C 5,N 8,C 7) 103.71 0.000096 0.02 103.73
45. A(H 15,C 12,H 16) 107.89 0.000040 0.02 107.91
46. A(H 13,C 12,H 16) 109.36 0.000016 0.03 109.39
47. A(N 6,C 12,H 16) 110.81 0.000086 -0.05 110.76
48. A(H 13,C 12,H 15) 110.02 0.000034 0.04 110.06
49. A(N 6,C 12,H 15) 109.75 0.000036 -0.09 109.66
50. A(N 6,C 12,H 13) 108.99 -0.000208 0.06 109.04
51. D(N 2,C 1,N 0,C 3) 0.87 -0.000207 -0.47 0.40
52. D(N 2,C 1,N 0,H 9) 179.02 -0.000478 1.02 180.05
53. D(O 10,C 1,N 0,H 9) -0.54 0.000066 0.21 -0.32
54. D(O 10,C 1,N 0,C 3) -178.69 0.000337 -1.28 -179.97
55. D(H 17,N 2,C 1,N 0) -179.36 0.000289 -0.14 -179.50
56. D(C 5,N 2,C 1,N 0) -0.76 0.000142 0.24 -0.53
57. D(C 5,N 2,C 1,O 10) 178.80 -0.000406 1.04 179.83
58. D(H 17,N 2,C 1,O 10) 0.19 -0.000259 0.66 0.86
59. D(O 11,C 3,N 0,H 9) 0.99 -0.000060 -0.33 0.65
60. D(O 11,C 3,N 0,C 1) 179.12 -0.000334 1.17 180.29
61. D(C 4,C 3,N 0,C 1) -0.49 0.000151 0.47 -0.02
62. D(C 4,C 3,N 0,H 9) -178.62 0.000425 -1.03 -179.66
63. D(N 6,C 4,C 3,N 0) 179.97 -0.000283 0.44 180.41
64. D(C 5,C 4,C 3,O 11) -179.57 0.000488 -0.99 -180.56
65. D(C 5,C 4,C 3,N 0) 0.01 -0.000035 -0.23 -0.23
66. D(N 6,C 4,C 3,O 11) 0.40 0.000241 -0.32 0.08
67. D(N 8,C 5,C 4,N 6) 0.16 0.000112 -0.13 0.03
68. D(N 2,C 5,C 4,N 6) -179.96 0.000187 -0.43 -180.39
69. D(N 2,C 5,C 4,C 3) 0.01 -0.000004 0.09 0.10
70. D(N 8,C 5,N 2,H 17) -1.19 -0.000115 -0.07 -1.26
71. D(N 8,C 5,N 2,C 1) -179.74 0.000035 -0.45 -180.18
72. D(N 8,C 5,C 4,C 3) -179.87 -0.000079 0.39 -179.48
73. D(C 4,C 5,N 2,H 17) 178.95 -0.000203 0.28 179.23
74. D(C 4,C 5,N 2,C 1) 0.40 -0.000053 -0.09 0.31
75. D(C 12,N 6,C 4,C 5) 177.53 -0.000150 0.23 177.75
76. D(C 12,N 6,C 4,C 3) -2.45 0.000063 -0.35 -2.80
77. D(C 7,N 6,C 4,C 5) -0.15 -0.000216 0.23 0.08
78. D(C 7,N 6,C 4,C 3) 179.88 -0.000003 -0.35 179.53
79. D(H 14,C 7,N 6,C 4) -179.70 0.000113 -0.15 -179.86
80. D(N 8,C 7,N 6,C 12) -177.51 0.000193 -0.25 -177.75
81. D(N 8,C 7,N 6,C 4) 0.11 0.000267 -0.24 -0.14
82. D(H 14,C 7,N 6,C 12) 2.68 0.000039 -0.16 2.53
83. D(C 5,N 8,C 7,H 14) 179.79 -0.000033 0.08 179.87
84. D(C 5,N 8,C 7,N 6) -0.01 -0.000193 0.16 0.15
85. D(C 7,N 8,C 5,C 4) -0.09 0.000043 -0.02 -0.11
86. D(C 7,N 8,C 5,N 2) -179.97 -0.000038 0.31 -179.66
87. D(H 16,C 12,N 6,C 4) -73.97 -0.000129 0.11 -73.86
88. D(H 15,C 12,N 6,C 7) -137.75 0.000087 0.04 -137.70
89. D(H 15,C 12,N 6,C 4) 45.09 -0.000003 0.04 45.13
90. D(H 13,C 12,N 6,C 7) -17.20 0.000021 0.07 -17.13
91. D(H 13,C 12,N 6,C 4) 165.64 -0.000069 0.06 165.71
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.296 %)
Internal coordinates : 0.000 s ( 0.348 %)
B/P matrices and projection : 0.004 s (31.780 %)
Hessian update/contruction : 0.000 s ( 3.469 %)
Making the step : 0.001 s ( 7.643 %)
Converting the step to Cartesian: 0.000 s ( 1.026 %)
Storing new data : 0.000 s ( 0.461 %)
Checking convergence : 0.000 s ( 0.504 %)
Final printing : 0.006 s (54.465 %)
Total time : 0.012 s
Time for energy+gradient : 25.767 s
Time for complete geometry iter : 25.810 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.491966 0.635161 -0.178869
C 1.694251 -0.749825 -0.328748
N 0.519116 -1.502099 -0.264521
C 0.300390 1.372938 0.031287
C -0.827164 0.470365 0.084350
C -0.708981 -0.914505 -0.060714
N -2.183426 0.695856 0.260112
C -2.776120 -0.534626 0.212138
N -1.913822 -1.536650 0.016627
H 2.351514 1.189608 -0.225996
O 2.797226 -1.242351 -0.505334
O 0.301659 2.597304 0.136971
C -2.810532 1.984539 0.500668
H -3.900557 1.890211 0.343119
H -3.862498 -0.651975 0.322627
H -2.390865 2.737741 -0.192003
H -2.616723 2.328574 1.536596
H 0.608545 -2.515017 -0.359322
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.819407 1.200280 -0.338013
1 C 6.0000 0 12.011 3.201671 -1.416964 -0.621244
2 N 7.0000 0 14.007 0.980987 -2.838555 -0.499871
3 C 6.0000 0 12.011 0.567655 2.594477 0.059125
4 C 6.0000 0 12.011 -1.563113 0.888860 0.159399
5 C 6.0000 0 12.011 -1.339779 -1.728163 -0.114733
6 N 7.0000 0 14.007 -4.126077 1.314978 0.491540
7 C 6.0000 0 12.011 -5.246106 -1.010296 0.400883
8 N 7.0000 0 14.007 -3.616599 -2.903847 0.031420
9 H 1.0000 0 1.008 4.443717 2.248033 -0.427070
10 O 8.0000 0 15.999 5.285991 -2.347703 -0.954943
11 O 8.0000 0 15.999 0.570053 4.908192 0.258837
12 C 6.0000 0 12.011 -5.311136 3.750235 0.946125
13 H 1.0000 0 1.008 -7.370985 3.571982 0.648400
14 H 1.0000 0 1.008 -7.299064 -1.232053 0.609676
15 H 1.0000 0 1.008 -4.518081 5.173580 -0.362833
16 H 1.0000 0 1.008 -4.944890 4.400368 2.903745
17 H 1.0000 0 1.008 1.149984 -4.752693 -0.679020
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.407682465529 0.00000000 0.00000000
N 2 1 0 1.396775814363 113.83477617 0.00000000
C 1 2 3 1.417157149104 130.45313976 0.39333771
C 4 1 2 1.445279229613 109.65201513 359.97136077
C 3 2 1 1.376599237432 121.83532546 359.47841040
N 5 4 1 1.386068438099 131.79334844 180.41065216
C 7 5 4 1.366628670453 105.86880855 179.51160692
N 8 7 5 1.336351250956 113.60400319 359.85450217
H 1 2 3 1.023940455174 114.03048536 180.03232921
O 2 1 3 1.220785769267 122.83210697 179.64439668
O 4 1 2 1.228918629973 122.04323733 180.28066043
C 7 5 4 1.453214401431 125.98028394 357.19348067
H 13 7 5 1.105383900616 109.04241531 165.70713001
H 8 7 5 1.098269895279 121.44418411 180.14043544
H 13 7 5 1.105995232533 109.66368595 45.13033558
H 13 7 5 1.108633897133 110.75834832 286.13719369
H 3 2 1 1.021268113960 117.14443457 180.51046343
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.660134343373 0.00000000 0.00000000
N 2 1 0 2.639523759631 113.83477617 0.00000000
C 1 2 3 2.678038900536 130.45313976 0.39333771
C 4 1 2 2.731181931013 109.65201513 359.97136077
C 3 2 1 2.601395554911 121.83532546 359.47841040
N 5 4 1 2.619289750879 131.79334844 180.41065216
C 7 5 4 2.582553913921 105.86880855 179.51160692
N 8 7 5 2.525337883030 113.60400319 359.85450217
H 1 2 3 1.934967037722 114.03048536 180.03232921
O 2 1 3 2.306950772103 122.83210697 179.64439668
O 4 1 2 2.322319651522 122.04323733 180.28066043
C 7 5 4 2.746177232574 125.98028394 357.19348067
H 13 7 5 2.088872845009 109.04241531 165.70713001
H 8 7 5 2.075429323207 121.44418411 180.14043544
H 13 7 5 2.090028094910 109.66368595 45.13033558
H 13 7 5 2.095014448364 110.75834832 286.13719369
H 3 2 1 1.929917044691 117.14443457 180.51046343
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3636
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9570
la=0 lb=0: 1030 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 322 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.441145117269 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.352e-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 ... 91529
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.2 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6657479938637607 0.00e+00 7.10e-05 2.33e-03 7.92e-03 0.700 1.6
2 -600.6658547849108345 -1.07e-04 6.61e-05 2.13e-03 6.12e-03 0.700 1.4
***Turning on AO-DIIS***
3 -600.6659364405450106 -8.17e-05 5.00e-05 1.59e-03 4.45e-03 0.700 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -600.6659940912272759 -5.77e-05 1.21e-04 3.82e-03 3.16e-03 1.3
*** Restarting incremental Fock matrix formation ***
5 -600.6661285912059611 -1.34e-04 1.02e-05 2.93e-04 5.13e-05 1.6
6 -600.6661284989199885 9.23e-08 7.65e-06 2.44e-04 1.07e-04 1.2
7 -600.6661286865994498 -1.88e-07 5.27e-06 9.10e-05 2.39e-05 1.0
8 -600.6661287003453253 -1.37e-08 3.10e-06 8.88e-05 2.03e-05 0.9
9 -600.6661287051506406 -4.81e-09 2.89e-06 5.36e-05 2.70e-05 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66612871337384 Eh -16344.95632 eV
Components:
Nuclear Repulsion : 694.44114511726866 Eh 18896.70425 eV
Electronic Energy : -1295.10727383064250 Eh -35241.66057 eV
One Electron Energy: -2195.01710884833528 Eh -59729.45212 eV
Two Electron Energy: 899.90983501769279 Eh 24487.79155 eV
Virial components:
Potential Energy : -1195.82374902888978 Eh -32540.01851 eV
Kinetic Energy : 595.15762031551594 Eh 16195.06219 eV
Virial Ratio : 2.00925554543843
DFT components:
N(Alpha) : 43.000022049005 electrons
N(Beta) : 43.000022049005 electrons
N(Total) : 86.000044098010 electrons
E(X) : -75.950829264320 Eh
E(C) : -2.945126957243 Eh
E(XC) : -78.895956221563 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.8053e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.3640e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.8942e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1597e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7029e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.8860e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 12 sec
Finished LeanSCF after 12.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021568227
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687696940015
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000310620 0.000111804 -0.000027203
2 C : 0.000383923 -0.000164002 -0.000059433
3 N : 0.000215889 -0.000296461 -0.000055352
4 C : 0.000263338 0.000353768 -0.000001081
5 C : -0.000222708 -0.000063765 0.000017408
6 C : -0.000457378 -0.000150493 0.000038018
7 N : -0.000333466 -0.000010870 0.000036033
8 C : 0.000050456 -0.000152573 -0.000021929
9 N : -0.000289556 -0.000375622 -0.000003917
10 H : 0.000158779 0.000086023 -0.000010202
11 O : 0.000343747 -0.000160714 -0.000055344
12 O : 0.000237426 0.000463731 0.000007419
13 C : -0.000384678 0.000356677 0.000088988
14 H : -0.000077399 0.000074302 0.000010685
15 H : -0.000087987 -0.000060090 0.000003224
16 H : -0.000080532 0.000099162 -0.000003135
17 H : -0.000086773 0.000088883 0.000059445
18 H : 0.000056301 -0.000199760 -0.000023622
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 ... 0.0014515533
RMS gradient ... 0.0001975314
MAX gradient ... 0.0004637309
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000275293 0.000503250 -0.000522917
2 C : 0.000439200 -0.000329583 0.000592024
3 N : 0.000000517 -0.000395039 -0.000556435
4 C : -0.000051546 0.000400874 0.000419146
5 C : -0.000162311 0.000146029 -0.000484148
6 C : 0.000092690 -0.000008481 0.000260349
7 N : 0.000099931 -0.000001875 0.000149066
8 C : -0.000440026 0.000103719 0.000044897
9 N : 0.000063886 -0.000000002 0.000030729
10 H : 0.000002446 -0.000022846 0.000183390
11 O : -0.000428699 0.000217626 -0.000243045
12 O : 0.000083926 -0.000403050 -0.000043938
13 C : -0.000304769 -0.000223826 0.000211457
14 H : 0.000173018 -0.000019722 -0.000001874
15 H : 0.000029367 -0.000020429 -0.000065606
16 H : 0.000165487 0.000160138 -0.000299105
17 H : 0.000003629 -0.000078238 0.000065575
18 H : -0.000042039 -0.000028544 0.000260433
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000038559 -0.0000409818 -0.0002102952
Norm of the Cartesian gradient ... 0.0018984486
RMS gradient ... 0.0002583461
MAX gradient ... 0.0005920245
-------
TIMINGS
-------
Total SCF gradient time .... 9.625 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.263 sec ( 2.7%)
RI-J Coulomb gradient .... 1.653 sec ( 17.2%)
XC gradient .... 7.672 sec ( 79.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.687696940 Eh
Current gradient norm .... 0.001898449 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 .... 0.999633997
Lowest eigenvalues of augmented Hessian:
-0.000013212 0.007656926 0.015045602 0.017148132 0.018179758
Length of the computed step .... 0.027063022
The final length of the internal step .... 0.027063022
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0028369756
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0026211063 RMS(Int)= 0.6583951790
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006611
Previously predicted energy change .... -0.000031011
Actually observed energy change .... -0.000030978
Ratio of predicted to observed change .... 0.998919510
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000309776 0.0000050000 NO
RMS gradient 0.0001228835 0.0001000000 NO
MAX gradient 0.0004399780 0.0003000000 NO
RMS step 0.0028369756 0.0020000000 NO
MAX step 0.0113825538 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.03
Max(Dihed) 0.65 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) 1.4077 0.000345 -0.0004 1.4073
2. B(N 2,C 1) 1.3968 0.000251 -0.0003 1.3965
3. B(C 3,N 0) 1.4172 0.000108 -0.0001 1.4171
4. B(C 4,C 3) 1.4453 0.000202 -0.0003 1.4450
5. B(C 5,C 4) 1.3975 0.000125 -0.0001 1.3973
6. B(C 5,N 2) 1.3766 0.000160 -0.0002 1.3764
7. B(N 6,C 4) 1.3861 0.000080 -0.0001 1.3860
8. B(C 7,N 6) 1.3666 0.000034 -0.0000 1.3666
9. B(N 8,C 7) 1.3364 0.000133 -0.0001 1.3362
10. B(N 8,C 5) 1.3582 0.000110 -0.0001 1.3581
11. B(H 9,N 0) 1.0239 -0.000018 0.0000 1.0240
12. B(O 10,C 1) 1.2208 -0.000440 0.0003 1.2210
13. B(O 11,C 3) 1.2289 -0.000404 0.0002 1.2291
14. B(C 12,N 6) 1.4532 -0.000167 0.0002 1.4534
15. B(H 13,C 12) 1.1054 -0.000167 0.0002 1.1056
16. B(H 14,C 7) 1.0983 -0.000034 0.0001 1.0983
17. B(H 15,C 12) 1.1060 0.000357 -0.0006 1.1054
18. B(H 16,C 12) 1.1086 0.000037 -0.0001 1.1086
19. B(H 17,N 2) 1.0213 -0.000001 -0.0000 1.0213
20. A(C 1,N 0,C 3) 130.45 -0.000168 0.03 130.48
21. A(C 1,N 0,H 9) 114.03 0.000091 -0.01 114.02
22. A(C 3,N 0,H 9) 115.52 0.000076 -0.02 115.50
23. A(N 2,C 1,O 10) 123.33 -0.000060 0.00 123.33
24. A(N 0,C 1,O 10) 122.83 -0.000096 0.01 122.84
25. A(N 0,C 1,N 2) 113.83 0.000155 0.02 113.85
26. A(C 1,N 2,H 17) 117.14 0.000140 -0.03 117.12
27. A(C 5,N 2,H 17) 121.01 0.000006 0.00 121.02
28. A(C 1,N 2,C 5) 121.84 -0.000147 0.02 121.86
29. A(N 0,C 3,C 4) 109.65 0.000070 0.01 109.66
30. A(C 4,C 3,O 11) 128.30 0.000061 -0.01 128.29
31. A(N 0,C 3,O 11) 122.04 -0.000131 0.01 122.05
32. A(C 3,C 4,N 6) 131.79 0.000035 -0.01 131.79
33. A(C 3,C 4,C 5) 123.30 0.000017 -0.00 123.30
34. A(C 5,C 4,N 6) 104.90 -0.000052 0.01 104.91
35. A(N 2,C 5,C 4) 120.92 0.000074 0.00 120.92
36. A(C 4,C 5,N 8) 111.90 -0.000064 0.01 111.91
37. A(N 2,C 5,N 8) 127.18 -0.000010 -0.00 127.17
38. A(C 7,N 6,C 12) 128.10 -0.000117 0.02 128.12
39. A(C 4,N 6,C 12) 125.98 -0.000042 -0.00 125.98
40. A(C 4,N 6,C 7) 105.87 0.000159 -0.02 105.85
41. A(N 6,C 7,N 8) 113.60 -0.000170 0.02 113.62
42. A(N 8,C 7,H 14) 124.95 0.000051 0.01 124.96
43. A(N 6,C 7,H 14) 121.44 0.000119 -0.02 121.42
44. A(C 5,N 8,C 7) 103.73 0.000126 -0.01 103.71
45. A(H 15,C 12,H 16) 107.91 0.000134 -0.03 107.88
46. A(H 13,C 12,H 16) 109.39 0.000049 -0.00 109.39
47. A(N 6,C 12,H 16) 110.76 -0.000073 0.00 110.76
48. A(H 13,C 12,H 15) 110.06 0.000053 0.00 110.06
49. A(N 6,C 12,H 15) 109.66 -0.000126 0.01 109.68
50. A(N 6,C 12,H 13) 109.04 -0.000036 0.01 109.06
51. D(N 2,C 1,N 0,C 3) 0.39 0.000088 -0.28 0.12
52. D(N 2,C 1,N 0,H 9) -179.97 -0.000043 0.38 -179.59
53. D(O 10,C 1,N 0,H 9) -0.32 -0.000198 0.65 0.33
54. D(O 10,C 1,N 0,C 3) -179.96 -0.000068 -0.00 -179.97
55. D(H 17,N 2,C 1,N 0) -179.49 0.000061 -0.25 -179.74
56. D(C 5,N 2,C 1,N 0) -0.52 -0.000038 0.11 -0.41
57. D(C 5,N 2,C 1,O 10) 179.84 0.000118 -0.16 179.68
58. D(H 17,N 2,C 1,O 10) 0.87 0.000217 -0.52 0.34
59. D(O 11,C 3,N 0,H 9) 0.65 0.000069 -0.24 0.41
60. D(O 11,C 3,N 0,C 1) -179.72 -0.000063 0.42 -179.30
61. D(C 4,C 3,N 0,C 1) -0.03 -0.000121 0.38 0.35
62. D(C 4,C 3,N 0,H 9) -179.66 0.000011 -0.28 -179.95
63. D(N 6,C 4,C 3,N 0) -179.59 0.000015 0.05 -179.53
64. D(C 5,C 4,C 3,O 11) 179.44 0.000051 -0.42 179.02
65. D(C 5,C 4,C 3,N 0) -0.23 0.000114 -0.37 -0.60
66. D(N 6,C 4,C 3,O 11) 0.08 -0.000048 0.01 0.08
67. D(N 8,C 5,C 4,N 6) 0.03 0.000024 -0.12 -0.09
68. D(N 2,C 5,C 4,N 6) 179.61 -0.000012 -0.08 179.52
69. D(N 2,C 5,C 4,C 3) 0.10 -0.000089 0.25 0.35
70. D(N 8,C 5,N 2,H 17) -1.25 -0.000100 0.32 -0.93
71. D(N 8,C 5,N 2,C 1) 179.82 0.000002 -0.05 179.78
72. D(N 8,C 5,C 4,C 3) -179.48 -0.000053 0.21 -179.26
73. D(C 4,C 5,N 2,H 17) 179.25 -0.000057 0.28 179.52
74. D(C 4,C 5,N 2,C 1) 0.32 0.000044 -0.09 0.23
75. D(C 12,N 6,C 4,C 5) 177.75 -0.000025 0.13 177.88
76. D(C 12,N 6,C 4,C 3) -2.81 0.000061 -0.24 -3.05
77. D(C 7,N 6,C 4,C 5) 0.07 -0.000042 0.20 0.26
78. D(C 7,N 6,C 4,C 3) 179.51 0.000044 -0.17 179.34
79. D(H 14,C 7,N 6,C 4) -179.86 0.000046 -0.14 -180.00
80. D(N 8,C 7,N 6,C 12) -177.76 0.000030 -0.15 -177.91
81. D(N 8,C 7,N 6,C 4) -0.15 0.000049 -0.21 -0.36
82. D(H 14,C 7,N 6,C 12) 2.52 0.000026 -0.08 2.45
83. D(C 5,N 8,C 7,H 14) 179.86 -0.000030 0.07 179.93
84. D(C 5,N 8,C 7,N 6) 0.16 -0.000034 0.14 0.29
85. D(C 7,N 8,C 5,C 4) -0.11 0.000005 -0.01 -0.12
86. D(C 7,N 8,C 5,N 2) -179.66 0.000043 -0.05 -179.70
87. D(H 16,C 12,N 6,C 4) -73.86 -0.000039 0.07 -73.79
88. D(H 15,C 12,N 6,C 7) -137.70 0.000030 -0.03 -137.74
89. D(H 15,C 12,N 6,C 4) 45.13 0.000003 0.05 45.18
90. D(H 13,C 12,N 6,C 7) -17.13 -0.000004 -0.01 -17.14
91. D(H 13,C 12,N 6,C 4) 165.71 -0.000031 0.07 165.77
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.346 %)
Internal coordinates : 0.000 s ( 0.670 %)
B/P matrices and projection : 0.001 s (10.450 %)
Hessian update/contruction : 0.000 s ( 3.550 %)
Making the step : 0.001 s ( 8.838 %)
Converting the step to Cartesian: 0.000 s ( 0.953 %)
Storing new data : 0.000 s ( 0.513 %)
Checking convergence : 0.000 s ( 0.618 %)
Final printing : 0.007 s (74.042 %)
Total time : 0.010 s
Time for energy+gradient : 23.590 s
Time for complete geometry iter : 23.629 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.492033 0.634466 -0.175403
C 1.694113 -0.749797 -0.328139
N 0.519140 -1.501817 -0.264452
C 0.300268 1.372555 0.032040
C -0.826839 0.469954 0.087421
C -0.708892 -0.914514 -0.060492
N -2.183270 0.695748 0.260791
C -2.775606 -0.534886 0.213034
N -1.913682 -1.536673 0.015397
H 2.350873 1.189502 -0.228395
O 2.797637 -1.242694 -0.501984
O 0.300868 2.597518 0.133175
C -2.810505 1.984760 0.500387
H -3.900651 1.890737 0.342106
H -3.861967 -0.652155 0.324293
H -2.390344 2.737472 -0.191561
H -2.617371 2.329241 1.536225
H 0.608175 -2.514168 -0.365455
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.819534 1.198968 -0.331463
1 C 6.0000 0 12.011 3.201409 -1.416911 -0.620094
2 N 7.0000 0 14.007 0.981032 -2.838023 -0.499742
3 C 6.0000 0 12.011 0.567425 2.593753 0.060547
4 C 6.0000 0 12.011 -1.562500 0.888085 0.165201
5 C 6.0000 0 12.011 -1.339612 -1.728180 -0.114314
6 N 7.0000 0 14.007 -4.125783 1.314773 0.492824
7 C 6.0000 0 12.011 -5.245136 -1.010788 0.402576
8 N 7.0000 0 14.007 -3.616334 -2.903890 0.029096
9 H 1.0000 0 1.008 4.442507 2.247833 -0.431604
10 O 8.0000 0 15.999 5.286768 -2.348351 -0.948612
11 O 8.0000 0 15.999 0.568557 4.908597 0.251665
12 C 6.0000 0 12.011 -5.311084 3.750654 0.945595
13 H 1.0000 0 1.008 -7.371161 3.572974 0.646486
14 H 1.0000 0 1.008 -7.298061 -1.232395 0.612825
15 H 1.0000 0 1.008 -4.517095 5.173073 -0.361998
16 H 1.0000 0 1.008 -4.946114 4.401627 2.903045
17 H 1.0000 0 1.008 1.149283 -4.751089 -0.690609
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.407248903351 0.00000000 0.00000000
N 2 1 0 1.396478828237 113.82499417 0.00000000
C 1 2 3 1.417078556524 130.46626342 0.11863218
C 4 1 2 1.445034959239 109.64819984 0.35988294
C 3 2 1 1.376439942128 121.84670874 359.57545523
N 5 4 1 1.385981598087 131.78915696 180.47698927
C 7 5 4 1.366602590078 105.85005569 179.33768403
N 8 7 5 1.336245218996 113.62185217 359.64124489
H 1 2 3 1.023952723492 114.02515121 180.42071344
O 2 1 3 1.221038345271 122.84092550 179.90614158
O 4 1 2 1.229130363938 122.05418435 180.71637848
C 7 5 4 1.453403653443 125.97752688 356.95594431
H 13 7 5 1.105582050200 109.05711552 165.77331512
H 8 7 5 1.098322006225 121.42117884 179.99413058
H 13 7 5 1.105397249730 109.67553132 45.17568827
H 13 7 5 1.108570282025 110.75943956 286.20858250
H 3 2 1 1.021265083171 117.12596556 180.24888902
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.659315029594 0.00000000 0.00000000
N 2 1 0 2.638962537187 113.82499417 0.00000000
C 1 2 3 2.677890382083 130.46626342 0.11863218
C 4 1 2 2.730720326904 109.64819984 0.35988294
C 3 2 1 2.601094530412 121.84670874 359.57545523
N 5 4 1 2.619125647040 131.78915696 180.47698927
C 7 5 4 2.582504629154 105.85005569 179.33768403
N 8 7 5 2.525137511665 113.62185217 359.64124489
H 1 2 3 1.934990221484 114.02515121 180.42071344
O 2 1 3 2.307428071579 122.84092550 179.90614158
O 4 1 2 2.322719770729 122.05418435 180.71637848
C 7 5 4 2.746534867048 125.97752688 356.95594431
H 13 7 5 2.089247293457 109.05711552 165.77331512
H 8 7 5 2.075527798624 121.42117884 179.99413058
H 13 7 5 2.088898071179 109.67553132 45.17568827
H 13 7 5 2.094894233230 110.75943956 286.20858250
H 3 2 1 1.929911317330 117.12596556 180.24888902
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3636
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9569
la=0 lb=0: 1030 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 322 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.483159060246 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.349e-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 ... 91526
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -600.6661049000272214 0.00e+00 1.17e-04 3.14e-03 1.54e-04 2.1
*** Restarting incremental Fock matrix formation ***
2 -600.6661330572471797 -2.82e-05 3.75e-05 7.64e-04 1.40e-04 2.1
3 -600.6661345057405015 -1.45e-06 3.19e-05 6.91e-04 1.60e-04 1.3
4 -600.6661331915263418 1.31e-06 2.58e-05 4.54e-04 2.39e-04 1.3
5 -600.6661350977492475 -1.91e-06 4.73e-06 1.13e-04 1.88e-05 1.3
6 -600.6661350525819216 4.52e-08 3.40e-06 9.37e-05 5.05e-05 1.2
7 -600.6661351073314563 -5.47e-08 1.81e-06 5.69e-05 8.90e-06 1.1
8 -600.6661351069235479 4.08e-10 1.01e-06 2.78e-05 1.20e-05 1.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66613511007267 Eh -16344.95650 eV
Components:
Nuclear Repulsion : 694.48315906024641 Eh 18897.84751 eV
Electronic Energy : -1295.14929417031908 Eh -35242.80400 eV
One Electron Energy: -2195.09876346833653 Eh -59731.67405 eV
Two Electron Energy: 899.94946929801745 Eh 24488.87005 eV
Virial components:
Potential Energy : -1195.82570011088478 Eh -32540.07161 eV
Kinetic Energy : 595.15956500081211 Eh 16195.11511 eV
Virial Ratio : 2.00925225844140
DFT components:
N(Alpha) : 43.000021538440 electrons
N(Beta) : 43.000021538440 electrons
N(Total) : 86.000043076879 electrons
E(X) : -75.951327668955 Eh
E(C) : -2.945173929799 Eh
E(XC) : -78.896501598754 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.0791e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7752e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0150e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3172e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2049e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6921e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 12 sec
Finished LeanSCF after 13.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021569514
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687704623846
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec)
XC gradient ... done ( 7.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000310655 0.000111499 -0.000025760
2 C : 0.000383743 -0.000163981 -0.000059630
3 N : 0.000215950 -0.000296272 -0.000054623
4 C : 0.000263244 0.000353590 -0.000001117
5 C : -0.000224511 -0.000065072 0.000017793
6 C : -0.000461604 -0.000149030 0.000038678
7 N : -0.000332985 -0.000011379 0.000036078
8 C : 0.000056243 -0.000152377 -0.000022312
9 N : -0.000289568 -0.000375529 -0.000004202
10 H : 0.000158719 0.000086081 -0.000010900
11 O : 0.000343804 -0.000160734 -0.000054955
12 O : 0.000237225 0.000463874 0.000006553
13 C : -0.000384757 0.000356617 0.000089005
14 H : -0.000077387 0.000074326 0.000010623
15 H : -0.000087813 -0.000060089 0.000003241
16 H : -0.000080422 0.000099258 -0.000003255
17 H : -0.000086787 0.000088897 0.000059421
18 H : 0.000056250 -0.000199677 -0.000024637
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 ... 0.0014529800
RMS gradient ... 0.0001977255
MAX gradient ... 0.0004638741
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000180319 0.000144985 -0.000184179
2 C : -0.000015394 -0.000040380 -0.000001504
3 N : 0.000018505 -0.000180176 -0.000298133
4 C : -0.000045998 0.000072320 0.000535539
5 C : -0.000118101 0.000040228 -0.000219031
6 C : 0.000026188 0.000039457 0.000155988
7 N : 0.000109143 -0.000031321 -0.000165992
8 C : -0.000101185 0.000006804 0.000336800
9 N : 0.000083528 0.000054265 -0.000160359
10 H : -0.000012689 -0.000013020 0.000019328
11 O : -0.000109272 0.000056443 0.000047838
12 O : 0.000029468 -0.000125295 -0.000109404
13 C : -0.000082283 0.000093570 -0.000052830
14 H : 0.000037545 0.000004593 -0.000011933
15 H : 0.000004793 -0.000001891 -0.000015175
16 H : 0.000005809 -0.000047708 -0.000020412
17 H : 0.000013755 -0.000065309 0.000007772
18 H : -0.000024134 -0.000007566 0.000135687
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000091635 -0.0000331485 -0.0002093652
Norm of the Cartesian gradient ... 0.0009424307
RMS gradient ... 0.0001282486
MAX gradient ... 0.0005355387
-------
TIMINGS
-------
Total SCF gradient time .... 10.108 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.334 sec ( 3.3%)
RI-J Coulomb gradient .... 1.956 sec ( 19.3%)
XC gradient .... 7.697 sec ( 76.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.687704624 Eh
Current gradient norm .... 0.000942431 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 .... 0.999575904
Lowest eigenvalues of augmented Hessian:
-0.000008216 0.005918185 0.011174929 0.017252081 0.018311993
Length of the computed step .... 0.029133017
The final length of the internal step .... 0.029133017
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0030539700
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0036171420 RMS(Int)= 1.3163395159
done
Storing new coordinates .... done
The predicted energy change is .... -0.000004112
Previously predicted energy change .... -0.000006611
Actually observed energy change .... -0.000007684
Ratio of predicted to observed change .... 1.162292242
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000076838 0.0000050000 NO
RMS gradient 0.0000536454 0.0001000000 YES
MAX gradient 0.0001329007 0.0003000000 YES
RMS step 0.0030539700 0.0020000000 NO
MAX step 0.0095488377 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.03
Max(Dihed) 0.55 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) 1.4072 0.000076 -0.0004 1.4069
2. B(N 2,C 1) 1.3965 0.000035 -0.0002 1.3962
3. B(C 3,N 0) 1.4171 0.000061 -0.0001 1.4170
4. B(C 4,C 3) 1.4450 0.000028 -0.0002 1.4449
5. B(C 5,C 4) 1.3973 0.000006 -0.0001 1.3973
6. B(C 5,N 2) 1.3764 0.000022 -0.0001 1.3763
7. B(N 6,C 4) 1.3860 -0.000044 -0.0000 1.3860
8. B(C 7,N 6) 1.3666 -0.000009 -0.0000 1.3666
9. B(N 8,C 7) 1.3362 0.000034 -0.0001 1.3361
10. B(N 8,C 5) 1.3581 -0.000046 -0.0000 1.3580
11. B(H 9,N 0) 1.0240 -0.000018 0.0000 1.0240
12. B(O 10,C 1) 1.2210 -0.000128 0.0002 1.2213
13. B(O 11,C 3) 1.2291 -0.000133 0.0002 1.2293
14. B(C 12,N 6) 1.4534 -0.000019 0.0002 1.4536
15. B(H 13,C 12) 1.1056 -0.000034 0.0002 1.1057
16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0984
17. B(H 15,C 12) 1.1054 -0.000019 -0.0003 1.1051
18. B(H 16,C 12) 1.1086 -0.000011 -0.0000 1.1085
19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213
20. A(C 1,N 0,C 3) 130.47 -0.000084 0.02 130.48
21. A(C 1,N 0,H 9) 114.03 0.000043 -0.01 114.02
22. A(C 3,N 0,H 9) 115.51 0.000041 -0.01 115.50
23. A(N 2,C 1,O 10) 123.33 -0.000034 -0.00 123.33
24. A(N 0,C 1,O 10) 122.84 -0.000061 0.01 122.85
25. A(N 0,C 1,N 2) 113.82 0.000096 -0.03 113.79
26. A(C 1,N 2,H 17) 117.13 0.000081 -0.02 117.10
27. A(C 5,N 2,H 17) 121.02 0.000011 0.01 121.04
28. A(C 1,N 2,C 5) 121.85 -0.000093 0.02 121.86
29. A(N 0,C 3,C 4) 109.65 0.000020 -0.00 109.65
30. A(C 4,C 3,O 11) 128.30 0.000035 -0.01 128.29
31. A(N 0,C 3,O 11) 122.05 -0.000056 0.01 122.07
32. A(C 3,C 4,N 6) 131.79 0.000009 -0.00 131.79
33. A(C 3,C 4,C 5) 123.30 -0.000003 -0.01 123.29
34. A(C 5,C 4,N 6) 104.91 -0.000006 0.00 104.91
35. A(N 2,C 5,C 4) 120.91 0.000064 -0.01 120.90
36. A(C 4,C 5,N 8) 111.91 -0.000017 0.01 111.91
37. A(N 2,C 5,N 8) 127.18 -0.000047 0.01 127.18
38. A(C 7,N 6,C 12) 128.12 -0.000039 0.02 128.15
39. A(C 4,N 6,C 12) 125.98 -0.000010 -0.00 125.97
40. A(C 4,N 6,C 7) 105.85 0.000048 -0.02 105.83
41. A(N 6,C 7,N 8) 113.62 -0.000071 0.02 113.64
42. A(N 8,C 7,H 14) 124.96 0.000028 0.01 124.96
43. A(N 6,C 7,H 14) 121.42 0.000042 -0.03 121.40
44. A(C 5,N 8,C 7) 103.71 0.000045 -0.01 103.70
45. A(H 15,C 12,H 16) 107.88 0.000079 -0.03 107.85
46. A(H 13,C 12,H 16) 109.39 0.000026 -0.00 109.39
47. A(N 6,C 12,H 16) 110.76 -0.000080 0.01 110.77
48. A(H 13,C 12,H 15) 110.06 0.000013 0.01 110.07
49. A(N 6,C 12,H 15) 109.68 -0.000047 0.01 109.68
50. A(N 6,C 12,H 13) 109.06 0.000009 0.01 109.06
51. D(N 2,C 1,N 0,C 3) 0.12 0.000025 -0.26 -0.14
52. D(N 2,C 1,N 0,H 9) -179.58 -0.000011 0.38 -179.20
53. D(O 10,C 1,N 0,H 9) 0.33 0.000019 0.25 0.58
54. D(O 10,C 1,N 0,C 3) -179.98 0.000055 -0.39 -180.37
55. D(H 17,N 2,C 1,N 0) -179.75 0.000071 -0.44 -180.19
56. D(C 5,N 2,C 1,N 0) -0.42 0.000007 0.02 -0.40
57. D(C 5,N 2,C 1,O 10) 179.67 -0.000023 0.15 179.82
58. D(H 17,N 2,C 1,O 10) 0.34 0.000041 -0.32 0.03
59. D(O 11,C 3,N 0,H 9) 0.41 0.000073 -0.40 0.01
60. D(O 11,C 3,N 0,C 1) -179.28 0.000036 0.25 -179.03
61. D(C 4,C 3,N 0,C 1) 0.36 -0.000074 0.50 0.86
62. D(C 4,C 3,N 0,H 9) -179.95 -0.000037 -0.15 -180.09
63. D(N 6,C 4,C 3,N 0) -179.52 0.000067 -0.12 -179.64
64. D(C 5,C 4,C 3,O 11) 179.03 -0.000022 -0.28 178.76
65. D(C 5,C 4,C 3,N 0) -0.58 0.000097 -0.55 -1.13
66. D(N 6,C 4,C 3,O 11) 0.09 -0.000052 0.15 0.24
67. D(N 8,C 5,C 4,N 6) -0.09 -0.000039 0.02 -0.06
68. D(N 2,C 5,C 4,N 6) 179.53 -0.000057 0.07 179.60
69. D(N 2,C 5,C 4,C 3) 0.35 -0.000081 0.40 0.75
70. D(N 8,C 5,N 2,H 17) -0.93 -0.000066 0.42 -0.50
71. D(N 8,C 5,N 2,C 1) 179.77 0.000001 -0.06 179.72
72. D(N 8,C 5,C 4,C 3) -179.27 -0.000063 0.36 -178.92
73. D(C 4,C 5,N 2,H 17) 179.52 -0.000046 0.37 179.88
74. D(C 4,C 5,N 2,C 1) 0.21 0.000021 -0.11 0.11
75. D(C 12,N 6,C 4,C 5) 177.87 0.000052 -0.05 177.82
76. D(C 12,N 6,C 4,C 3) -3.04 0.000079 -0.42 -3.47
77. D(C 7,N 6,C 4,C 5) 0.25 0.000090 -0.10 0.15
78. D(C 7,N 6,C 4,C 3) 179.34 0.000116 -0.47 178.87
79. D(H 14,C 7,N 6,C 4) 179.99 -0.000016 -0.07 179.93
80. D(N 8,C 7,N 6,C 12) -177.91 -0.000080 0.09 -177.81
81. D(N 8,C 7,N 6,C 4) -0.36 -0.000117 0.13 -0.22
82. D(H 14,C 7,N 6,C 12) 2.44 0.000022 -0.11 2.34
83. D(C 5,N 8,C 7,H 14) 179.93 -0.000015 0.08 180.01
84. D(C 5,N 8,C 7,N 6) 0.30 0.000091 -0.12 0.18
85. D(C 7,N 8,C 5,C 4) -0.12 -0.000029 0.06 -0.06
86. D(C 7,N 8,C 5,N 2) -179.71 -0.000010 0.01 -179.70
87. D(H 16,C 12,N 6,C 4) -73.79 -0.000001 0.03 -73.76
88. D(H 15,C 12,N 6,C 7) -137.74 -0.000026 0.05 -137.68
89. D(H 15,C 12,N 6,C 4) 45.18 0.000017 0.00 45.18
90. D(H 13,C 12,N 6,C 7) -17.14 -0.000032 0.07 -17.07
91. D(H 13,C 12,N 6,C 4) 165.77 0.000011 0.02 165.80
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.007 %)
Internal coordinates : 0.000 s ( 0.004 %)
B/P matrices and projection : 0.027 s ( 2.580 %)
Hessian update/contruction : 0.650 s (63.208 %)
Making the step : 0.033 s ( 3.252 %)
Converting the step to Cartesian: 0.000 s ( 0.016 %)
Storing new data : 0.000 s ( 0.010 %)
Checking convergence : 0.009 s ( 0.874 %)
Final printing : 0.309 s (30.049 %)
Total time : 1.029 s
Time for energy+gradient : 24.765 s
Time for complete geometry iter : 26.534 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.492013 0.633866 -0.172673
C 1.694471 -0.750074 -0.324414
N 0.519518 -1.501783 -0.261510
C 0.299659 1.372594 0.028220
C -0.826687 0.469695 0.089058
C -0.708791 -0.914622 -0.059642
N -2.183200 0.695653 0.261491
C -2.775631 -0.534785 0.210270
N -1.913688 -1.536746 0.014267
H 2.350159 1.189473 -0.231234
O 2.798096 -1.242998 -0.499136
O 0.299625 2.598112 0.124960
C -2.810230 1.984708 0.502480
H -3.900485 1.891364 0.343435
H -3.862103 -0.651794 0.321117
H -2.389386 2.738181 -0.187718
H -2.617578 2.327936 1.538800
H 0.608217 -2.513529 -0.368784
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.819496 1.197834 -0.326304
1 C 6.0000 0 12.011 3.202087 -1.417435 -0.613053
2 N 7.0000 0 14.007 0.981747 -2.837959 -0.494182
3 C 6.0000 0 12.011 0.566273 2.593828 0.053329
4 C 6.0000 0 12.011 -1.562213 0.887595 0.168294
5 C 6.0000 0 12.011 -1.339422 -1.728385 -0.112707
6 N 7.0000 0 14.007 -4.125650 1.314594 0.494147
7 C 6.0000 0 12.011 -5.245182 -1.010597 0.397353
8 N 7.0000 0 14.007 -3.616346 -2.904029 0.026961
9 H 1.0000 0 1.008 4.441157 2.247778 -0.436969
10 O 8.0000 0 15.999 5.287636 -2.348926 -0.943230
11 O 8.0000 0 15.999 0.566209 4.909721 0.236140
12 C 6.0000 0 12.011 -5.310564 3.750554 0.949549
13 H 1.0000 0 1.008 -7.370848 3.574161 0.648998
14 H 1.0000 0 1.008 -7.298317 -1.231713 0.606823
15 H 1.0000 0 1.008 -4.515285 5.174413 -0.354735
16 H 1.0000 0 1.008 -4.946506 4.399162 2.907910
17 H 1.0000 0 1.008 1.149364 -4.749881 -0.696901
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406878262764 0.00000000 0.00000000
N 2 1 0 1.396258669480 113.80594135 0.00000000
C 1 2 3 1.416963655413 130.48372938 359.85608150
C 4 1 2 1.444847486089 109.64337940 0.86187842
C 3 2 1 1.376318711319 121.86599069 359.59826544
N 5 4 1 1.385971502467 131.78593890 180.36350620
C 7 5 4 1.366592656960 105.83350674 178.86987796
N 8 7 5 1.336146741946 113.64193305 359.78130124
H 1 2 3 1.023983700953 114.01518691 180.80197877
O 2 1 3 1.221265927884 122.85473990 179.77827949
O 4 1 2 1.229330175670 122.06689799 180.96947215
C 7 5 4 1.453582854860 125.97305280 356.53132107
H 13 7 5 1.105741339306 109.06365241 165.79545663
H 8 7 5 1.098362595396 121.39603931 179.93308138
H 13 7 5 1.105081191260 109.68380146 45.17899841
H 13 7 5 1.108548403106 110.76864780 286.23826127
H 3 2 1 1.021275840318 117.09917604 179.80980437
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.658614620391 0.00000000 0.00000000
N 2 1 0 2.638546497431 113.80594135 0.00000000
C 1 2 3 2.677673250451 130.48372938 359.85608150
C 4 1 2 2.730366053993 109.64337940 0.86187842
C 3 2 1 2.600865437384 121.86599069 359.59826544
N 5 4 1 2.619106569082 131.78593890 180.36350620
C 7 5 4 2.582485858283 105.83350674 178.86987796
N 8 7 5 2.524951417008 113.64193305 359.78130124
H 1 2 3 1.935048760400 114.01518691 180.80197877
O 2 1 3 2.307858140389 122.85473990 179.77827949
O 4 1 2 2.323097360182 122.06689799 180.96947215
C 7 5 4 2.746873508648 125.97305280 356.53132107
H 13 7 5 2.089548306244 109.06365241 165.79545663
H 8 7 5 2.075604501041 121.39603931 179.93308138
H 13 7 5 2.088300807229 109.68380146 45.17899841
H 13 7 5 2.094852888067 110.76864780 286.23826127
H 3 2 1 1.929931645391 117.09917604 179.80980437
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3636
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9569
la=0 lb=0: 1030 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 322 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.507919796563 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.350e-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 ... 91527
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.8 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -600.6660981896759495 0.00e+00 4.70e-05 1.18e-03 3.35e-03 0.700 2.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -600.6661092224728691 -1.10e-05 1.40e-04 3.59e-03 2.36e-03 1.2
*** Restarting incremental Fock matrix formation ***
3 -600.6661372258442952 -2.80e-05 1.93e-05 5.86e-04 6.39e-05 2.2
4 -600.6661375054770815 -2.80e-07 1.05e-05 2.14e-04 3.87e-05 1.0
5 -600.6661373159302002 1.90e-07 9.43e-06 2.21e-04 8.60e-05 1.1
6 -600.6661375533453793 -2.37e-07 2.60e-06 5.89e-05 1.23e-05 1.2
7 -600.6661375394485276 1.39e-08 1.81e-06 4.60e-05 2.93e-05 1.3
8 -600.6661375548153501 -1.54e-08 7.41e-07 1.67e-05 2.90e-06 1.2
9 -600.6661375539740675 8.41e-10 4.52e-07 1.37e-05 5.70e-06 1.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66613755600156 Eh -16344.95656 eV
Components:
Nuclear Repulsion : 694.50791979656310 Eh 18898.52128 eV
Electronic Energy : -1295.17405735256466 Eh -35243.47784 eV
One Electron Energy: -2195.14661116477100 Eh -59732.97606 eV
Two Electron Energy: 899.97255381220634 Eh 24489.49821 eV
Virial components:
Potential Energy : -1195.82675074451822 Eh -32540.10019 eV
Kinetic Energy : 595.16061318851666 Eh 16195.14363 eV
Virial Ratio : 2.00925048507157
DFT components:
N(Alpha) : 43.000021115221 electrons
N(Beta) : 43.000021115221 electrons
N(Total) : 86.000042230441 electrons
E(X) : -75.951562719793 Eh
E(C) : -2.945202276268 Eh
E(XC) : -78.896764996061 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.4128e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3684e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.5178e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3596e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.6971e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.5152e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 14 sec
Finished LeanSCF after 15.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021570120
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687707676120
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
XC gradient ... done ( 7.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 N : 0.000310672 0.000111218 -0.000024531
2 C : 0.000383719 -0.000164027 -0.000059048
3 N : 0.000216139 -0.000296181 -0.000052940
4 C : 0.000263007 0.000353557 -0.000002375
5 C : -0.000225855 -0.000065988 0.000017667
6 C : -0.000464903 -0.000147901 0.000038653
7 N : -0.000332634 -0.000011732 0.000036353
8 C : 0.000060643 -0.000152269 -0.000022562
9 N : -0.000289608 -0.000375519 -0.000004431
10 H : 0.000158639 0.000086129 -0.000011547
11 O : 0.000343849 -0.000160753 -0.000054550
12 O : 0.000236850 0.000464108 0.000004605
13 C : -0.000384702 0.000356540 0.000089807
14 H : -0.000077356 0.000074327 0.000010750
15 H : -0.000087704 -0.000060058 0.000003019
16 H : -0.000080227 0.000099277 -0.000003046
17 H : -0.000086757 0.000088859 0.000059666
18 H : 0.000056227 -0.000199586 -0.000025489
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 ... 0.0014541092
RMS gradient ... 0.0001978792
MAX gradient ... 0.0004649031
------------------
CARTESIAN GRADIENT
------------------
1 N : 0.000006324 -0.000185707 0.000063553
2 C : -0.000250970 0.000121485 0.000385190
3 N : 0.000003317 0.000080236 -0.000234107
4 C : -0.000092397 -0.000146221 -0.000232689
5 C : -0.000036709 -0.000018874 -0.000082841
6 C : -0.000016683 0.000051982 0.000079315
7 N : 0.000119506 -0.000101874 0.000108779
8 C : 0.000116969 -0.000041502 -0.000076568
9 N : 0.000071917 0.000036150 0.000012856
10 H : -0.000011555 -0.000002746 -0.000092797
11 O : 0.000152103 -0.000063115 -0.000095844
12 O : 0.000008140 0.000115693 0.000128841
13 C : 0.000071131 0.000281176 -0.000082479
14 H : -0.000066619 0.000009559 -0.000027400
15 H : -0.000013368 0.000022388 0.000009982
16 H : -0.000081514 -0.000157661 0.000144942
17 H : 0.000017706 -0.000006743 -0.000033501
18 H : 0.000002703 0.000005773 0.000024769
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000070130 -0.0000347858 -0.0002127624
Norm of the Cartesian gradient ... 0.0008479248
RMS gradient ... 0.0001153880
MAX gradient ... 0.0003851896
-------
TIMINGS
-------
Total SCF gradient time .... 9.082 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.318 sec ( 3.5%)
RI-J Coulomb gradient .... 1.715 sec ( 18.9%)
XC gradient .... 7.020 sec ( 77.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 91
Current Energy .... -600.687707676 Eh
Current gradient norm .... 0.000847925 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 .... 0.999947266
Lowest eigenvalues of augmented Hessian:
-0.000002383 0.004975748 0.011533884 0.017439562 0.018033637
Length of the computed step .... 0.010270123
The final length of the internal step .... 0.010270123
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0010766014
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0012110812 RMS(Int)= 0.0010757461
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001192
Previously predicted energy change .... -0.000004112
Actually observed energy change .... -0.000003052
Ratio of predicted to observed change .... 0.742336525
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000030523 0.0000050000 YES
RMS gradient 0.0000565904 0.0001000000 YES
MAX gradient 0.0002309295 0.0003000000 YES
RMS step 0.0010766014 0.0020000000 YES
MAX step 0.0038012373 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.01
Max(Dihed) 0.22 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) 1.4069 -0.000160 0.0001 1.4070
2. B(N 2,C 1) 1.3963 -0.000136 0.0001 1.3964
3. B(C 3,N 0) 1.4170 0.000001 -0.0000 1.4169
4. B(C 4,C 3) 1.4448 -0.000110 0.0001 1.4449
5. B(C 5,C 4) 1.3973 -0.000071 0.0001 1.3973
6. B(C 5,N 2) 1.3763 -0.000074 0.0001 1.3764
7. B(N 6,C 4) 1.3860 -0.000100 0.0001 1.3860
8. B(C 7,N 6) 1.3666 -0.000021 0.0000 1.3666
9. B(N 8,C 7) 1.3361 -0.000048 0.0000 1.3362
10. B(N 8,C 5) 1.3580 -0.000114 0.0001 1.3581
11. B(H 9,N 0) 1.0240 -0.000005 -0.0000 1.0240
12. B(O 10,C 1) 1.2213 0.000177 -0.0001 1.2212
13. B(O 11,C 3) 1.2293 0.000126 -0.0000 1.2293
14. B(C 12,N 6) 1.4536 0.000134 -0.0001 1.4535
15. B(H 13,C 12) 1.1057 0.000070 -0.0001 1.1057
16. B(H 14,C 7) 1.0984 0.000011 -0.0000 1.0983
17. B(H 15,C 12) 1.1051 -0.000231 0.0004 1.1054
18. B(H 16,C 12) 1.1085 -0.000031 0.0000 1.1086
19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213
20. A(C 1,N 0,C 3) 130.48 0.000027 -0.00 130.48
21. A(C 1,N 0,H 9) 114.02 -0.000019 0.00 114.02
22. A(C 3,N 0,H 9) 115.50 -0.000008 0.00 115.50
23. A(N 2,C 1,O 10) 123.34 0.000004 -0.00 123.34
24. A(N 0,C 1,O 10) 122.85 -0.000008 0.00 122.86
25. A(N 0,C 1,N 2) 113.81 0.000003 0.01 113.82
26. A(C 1,N 2,H 17) 117.10 0.000002 -0.01 117.09
27. A(C 5,N 2,H 17) 121.03 0.000008 -0.00 121.03
28. A(C 1,N 2,C 5) 121.87 -0.000010 0.01 121.88
29. A(N 0,C 3,C 4) 109.64 -0.000027 0.00 109.65
30. A(C 4,C 3,O 11) 128.29 0.000004 -0.00 128.29
31. A(N 0,C 3,O 11) 122.07 0.000023 -0.00 122.06
32. A(C 3,C 4,N 6) 131.79 -0.000006 -0.00 131.79
33. A(C 3,C 4,C 5) 123.29 -0.000021 0.00 123.29
34. A(C 5,C 4,N 6) 104.91 0.000028 -0.00 104.91
35. A(N 2,C 5,C 4) 120.90 0.000027 0.00 120.91
36. A(C 4,C 5,N 8) 111.91 0.000023 -0.00 111.91
37. A(N 2,C 5,N 8) 127.18 -0.000050 0.00 127.18
38. A(C 7,N 6,C 12) 128.15 0.000040 0.00 128.15
39. A(C 4,N 6,C 12) 125.97 0.000011 -0.01 125.97
40. A(C 4,N 6,C 7) 105.83 -0.000050 0.00 105.84
41. A(N 6,C 7,N 8) 113.64 0.000031 -0.00 113.64
42. A(N 8,C 7,H 14) 124.96 0.000007 0.00 124.97
43. A(N 6,C 7,H 14) 121.40 -0.000038 -0.00 121.40
44. A(C 5,N 8,C 7) 103.70 -0.000032 0.00 103.70
45. A(H 15,C 12,H 16) 107.85 -0.000009 0.00 107.86
46. A(H 13,C 12,H 16) 109.39 0.000022 -0.00 109.38
47. A(N 6,C 12,H 16) 110.77 -0.000013 -0.00 110.77
48. A(H 13,C 12,H 15) 110.07 -0.000008 0.01 110.08
49. A(N 6,C 12,H 15) 109.68 -0.000016 -0.00 109.68
50. A(N 6,C 12,H 13) 109.06 0.000024 -0.00 109.06
51. D(N 2,C 1,N 0,C 3) -0.14 0.000048 -0.18 -0.33
52. D(N 2,C 1,N 0,H 9) -179.20 0.000076 -0.14 -179.34
53. D(O 10,C 1,N 0,H 9) 0.58 -0.000017 0.02 0.60
54. D(O 10,C 1,N 0,C 3) 179.63 -0.000046 -0.02 179.61
55. D(H 17,N 2,C 1,N 0) 179.81 -0.000026 0.00 179.81
56. D(C 5,N 2,C 1,N 0) -0.40 -0.000086 0.22 -0.19
57. D(C 5,N 2,C 1,O 10) 179.82 0.000008 0.06 179.88
58. D(H 17,N 2,C 1,O 10) 0.03 0.000068 -0.16 -0.12
59. D(O 11,C 3,N 0,H 9) 0.01 -0.000094 0.17 0.18
60. D(O 11,C 3,N 0,C 1) -179.03 -0.000065 0.22 -178.81
61. D(C 4,C 3,N 0,C 1) 0.86 0.000015 0.06 0.93
62. D(C 4,C 3,N 0,H 9) 179.90 -0.000014 0.02 179.92
63. D(N 6,C 4,C 3,N 0) -179.64 -0.000063 0.12 -179.51
64. D(C 5,C 4,C 3,O 11) 178.76 0.000043 -0.15 178.61
65. D(C 5,C 4,C 3,N 0) -1.13 -0.000044 0.01 -1.11
66. D(N 6,C 4,C 3,O 11) 0.25 0.000024 -0.04 0.21
67. D(N 8,C 5,C 4,N 6) -0.06 0.000026 -0.03 -0.09
68. D(N 2,C 5,C 4,N 6) 179.60 0.000024 -0.04 179.57
69. D(N 2,C 5,C 4,C 3) 0.75 0.000009 0.05 0.80
70. D(N 8,C 5,N 2,H 17) -0.50 -0.000001 0.04 -0.46
71. D(N 8,C 5,N 2,C 1) 179.72 0.000061 -0.17 179.55
72. D(N 8,C 5,C 4,C 3) -178.91 0.000011 0.06 -178.85
73. D(C 4,C 5,N 2,H 17) 179.89 0.000001 0.05 179.94
74. D(C 4,C 5,N 2,C 1) 0.11 0.000063 -0.17 -0.06
75. D(C 12,N 6,C 4,C 5) 177.82 -0.000005 -0.01 177.81
76. D(C 12,N 6,C 4,C 3) -3.47 0.000011 -0.10 -3.57
77. D(C 7,N 6,C 4,C 5) 0.16 -0.000029 0.01 0.17
78. D(C 7,N 6,C 4,C 3) 178.87 -0.000013 -0.09 178.78
79. D(H 14,C 7,N 6,C 4) 179.93 0.000008 -0.01 179.92
80. D(N 8,C 7,N 6,C 12) -177.81 0.000001 0.03 -177.78
81. D(N 8,C 7,N 6,C 4) -0.22 0.000024 0.02 -0.20
82. D(H 14,C 7,N 6,C 12) 2.34 -0.000015 -0.00 2.34
83. D(C 5,N 8,C 7,H 14) -179.98 0.000008 -0.00 -179.99
84. D(C 5,N 8,C 7,N 6) 0.18 -0.000008 -0.03 0.14
85. D(C 7,N 8,C 5,C 4) -0.06 -0.000011 0.04 -0.03
86. D(C 7,N 8,C 5,N 2) -179.70 -0.000010 0.05 -179.66
87. D(H 16,C 12,N 6,C 4) -73.76 0.000014 0.01 -73.75
88. D(H 15,C 12,N 6,C 7) -137.68 0.000011 -0.00 -137.68
89. D(H 15,C 12,N 6,C 4) 45.18 -0.000015 0.01 45.19
90. D(H 13,C 12,N 6,C 7) -17.07 0.000006 0.00 -17.06
91. D(H 13,C 12,N 6,C 4) 165.80 -0.000020 0.02 165.82
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.080 %)
Internal coordinates : 0.000 s ( 0.084 %)
B/P matrices and projection : 0.001 s ( 2.007 %)
Hessian update/contruction : 0.045 s (94.275 %)
Making the step : 0.001 s ( 1.712 %)
Converting the step to Cartesian: 0.000 s ( 0.205 %)
Storing new data : 0.000 s ( 0.098 %)
Checking convergence : 0.000 s ( 0.126 %)
Final printing : 0.001 s ( 1.412 %)
Total time : 0.048 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 9 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.492144 0.633965 -0.172402
C 1.694399 -0.749938 -0.325851
N 0.519691 -1.501989 -0.260023
C 0.299834 1.372532 0.029334
C -0.826532 0.469549 0.090559
C -0.708697 -0.914800 -0.058410
N -2.183261 0.695608 0.261678
C -2.775851 -0.534745 0.209720
N -1.913774 -1.536828 0.014788
H 2.350254 1.189629 -0.230906
O 2.797852 -1.242797 -0.501434
O 0.299506 2.598192 0.123719
C -2.810243 1.984654 0.502482
H -3.900317 1.891443 0.342635
H -3.862411 -0.651601 0.319703
H -2.388567 2.738450 -0.187437
H -2.618388 2.327565 1.539096
H 0.608340 -2.513636 -0.368265
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.819744 1.198020 -0.325792
1 C 6.0000 0 12.011 3.201950 -1.417178 -0.615769
2 N 7.0000 0 14.007 0.982074 -2.838347 -0.491373
3 C 6.0000 0 12.011 0.566604 2.593709 0.055433
4 C 6.0000 0 12.011 -1.561920 0.887319 0.171133
5 C 6.0000 0 12.011 -1.339242 -1.728721 -0.110378
6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500
7 C 6.0000 0 12.011 -5.245597 -1.010522 0.396313
8 N 7.0000 0 14.007 -3.616508 -2.904185 0.027945
9 H 1.0000 0 1.008 4.441337 2.248073 -0.436349
10 O 8.0000 0 15.999 5.287173 -2.348547 -0.947572
11 O 8.0000 0 15.999 0.565985 4.909872 0.233794
12 C 6.0000 0 12.011 -5.310589 3.750453 0.949553
13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486
14 H 1.0000 0 1.008 -7.298900 -1.231347 0.604151
15 H 1.0000 0 1.008 -4.513738 5.174920 -0.354204
16 H 1.0000 0 1.008 -4.948036 4.398461 2.908471
17 H 1.0000 0 1.008 1.149596 -4.750085 -0.695919
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.406997118779 0.00000000 0.00000000
N 2 1 0 1.396370937644 113.80738513 0.00000000
C 1 2 3 1.416962353265 130.47852626 359.67858858
C 4 1 2 1.444931348482 109.64777709 0.92835337
C 3 2 1 1.376362985035 121.86701143 359.81631644
N 5 4 1 1.386036408017 131.78616014 180.48237653
C 7 5 4 1.366613100860 105.83814592 178.78265118
N 8 7 5 1.336168265697 113.63901607 359.79764020
H 1 2 3 1.023981628467 114.01956017 180.66702516
O 2 1 3 1.221207301725 122.85592267 179.93768494
O 4 1 2 1.229289455276 122.06284212 181.18422761
C 7 5 4 1.453524568992 125.96754867 356.42995991
H 13 7 5 1.105667979128 109.05978405 165.81562699
H 8 7 5 1.098346786134 121.39555971 179.91911537
H 13 7 5 1.105443240378 109.68174159 45.19407920
H 13 7 5 1.108587425939 110.76782739 286.25013036
H 3 2 1 1.021276848570 117.09568741 179.81643748
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.658839225708 0.00000000 0.00000000
N 2 1 0 2.638758653513 113.80738513 0.00000000
C 1 2 3 2.677670789748 130.47852626 359.67858858
C 4 1 2 2.730524530948 109.64777709 0.92835337
C 3 2 1 2.600949102583 121.86701143 359.81631644
N 5 4 1 2.619229222797 131.78616014 180.48237653
C 7 5 4 2.582524491655 105.83814592 178.78265118
N 8 7 5 2.524992091004 113.63901607 359.79764020
H 1 2 3 1.935044843969 114.01956017 180.66702516
O 2 1 3 2.307747353005 122.85592267 179.93768494
O 4 1 2 2.323020409788 122.06284212 181.18422761
C 7 5 4 2.746763364320 125.96754867 356.42995991
H 13 7 5 2.089409675599 109.05978405 165.81562699
H 8 7 5 2.075574625866 121.39555971 179.91911537
H 13 7 5 2.088984980909 109.68174159 45.19407920
H 13 7 5 2.094926630533 110.76782739 286.25013036
H 3 2 1 1.929933550712 117.09568741 179.81643748
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 18
Number of basis functions ... 198
Number of shells ... 90
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 654
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4095
Shell pairs after pre-screening ... 3636
Total number of primitive shell pairs ... 15399
Primitive shell pairs kept ... 9569
la=0 lb=0: 1030 shell pairs
la=1 lb=0: 1299 shell pairs
la=1 lb=1: 427 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 322 shell pairs
la=2 lb=2: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 198 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.37
MB left = 4087.63
MB needed = 0.60
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573882515 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.354e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 91530
Total number of batches ... 1441
Average number of points per batch ... 63
Average number of grid points per atom ... 5085
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 654
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 198
Nuclear Repulsion ENuc .... 694.4905738825 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.1 sec
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -600.6661322712164974 0.00e+00 3.90e-05 9.37e-04 7.54e-05 1.4
*** Restarting incremental Fock matrix formation ***
2 -600.6661387719831282 -6.50e-06 1.52e-05 3.33e-04 7.32e-05 1.9
3 -600.6661392196996303 -4.48e-07 1.09e-05 3.03e-04 5.26e-05 1.2
4 -600.6661389495724279 2.70e-07 8.62e-06 2.08e-04 1.16e-04 1.2
5 -600.6661392787317482 -3.29e-07 2.10e-06 4.73e-05 7.17e-06 1.2
6 -600.6661392681734242 1.06e-08 1.47e-06 3.67e-05 1.85e-05 1.1
7 -600.6661392790941818 -1.09e-08 9.15e-07 2.67e-05 4.22e-06 1.1
8 -600.6661392745426156 4.55e-09 5.53e-07 1.21e-05 7.14e-06 1.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -600.66613927821038 Eh -16344.95661 eV
Components:
Nuclear Repulsion : 694.49057388251470 Eh 18898.04927 eV
Electronic Energy : -1295.15671316072508 Eh -35243.00588 eV
One Electron Energy: -2195.11242063938198 Eh -59732.04568 eV
Two Electron Energy: 899.95570747865690 Eh 24489.03980 eV
Virial components:
Potential Energy : -1195.82548077860383 Eh -32540.06564 eV
Kinetic Energy : 595.15934150039334 Eh 16195.10903 eV
Virial Ratio : 2.00925264444969
DFT components:
N(Alpha) : 43.000021046061 electrons
N(Beta) : 43.000021046061 electrons
N(Total) : 86.000042092123 electrons
E(X) : -75.951252942798 Eh
E(C) : -2.945180629848 Eh
E(XC) : -78.896433572646 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.5516e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2081e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5333e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 9.2255e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.1440e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2189e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.739357 -509.9238
1 2.0000 -18.733895 -509.7752
2 2.0000 -14.085815 -383.2945
3 2.0000 -14.058222 -382.5437
4 2.0000 -14.047790 -382.2598
5 2.0000 -14.002070 -381.0157
6 2.0000 -10.033899 -273.0363
7 2.0000 -10.012674 -272.4587
8 2.0000 -9.978757 -271.5358
9 2.0000 -9.976401 -271.4717
10 2.0000 -9.962758 -271.1004
11 2.0000 -9.942508 -270.5494
12 2.0000 -0.974083 -26.5061
13 2.0000 -0.954934 -25.9851
14 2.0000 -0.940467 -25.5914
15 2.0000 -0.880279 -23.9536
16 2.0000 -0.838345 -22.8125
17 2.0000 -0.819049 -22.2875
18 2.0000 -0.711111 -19.3503
19 2.0000 -0.668325 -18.1860
20 2.0000 -0.611213 -16.6319
21 2.0000 -0.602975 -16.4078
22 2.0000 -0.580023 -15.7832
23 2.0000 -0.524673 -14.2771
24 2.0000 -0.509266 -13.8578
25 2.0000 -0.481437 -13.1006
26 2.0000 -0.453490 -12.3401
27 2.0000 -0.444831 -12.1045
28 2.0000 -0.420747 -11.4491
29 2.0000 -0.419158 -11.4059
30 2.0000 -0.408325 -11.1111
31 2.0000 -0.383285 -10.4297
32 2.0000 -0.376774 -10.2526
33 2.0000 -0.374476 -10.1900
34 2.0000 -0.367000 -9.9866
35 2.0000 -0.363701 -9.8968
36 2.0000 -0.301193 -8.1959
37 2.0000 -0.259656 -7.0656
38 2.0000 -0.257225 -6.9994
39 2.0000 -0.247441 -6.7332
40 2.0000 -0.244585 -6.6555
41 2.0000 -0.218792 -5.9536
42 2.0000 -0.202857 -5.5200
43 0.0000 -0.068899 -1.8748
44 0.0000 -0.017427 -0.4742
45 0.0000 -0.008535 -0.2322
46 0.0000 0.029817 0.8114
47 0.0000 0.037042 1.0080
48 0.0000 0.053929 1.4675
49 0.0000 0.061821 1.6822
50 0.0000 0.077834 2.1180
51 0.0000 0.084501 2.2994
52 0.0000 0.092706 2.5227
53 0.0000 0.111280 3.0281
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.159624
1 C : 0.137197
2 N : -0.083995
3 C : 0.147523
4 C : -0.081747
5 C : 0.030782
6 N : -0.200955
7 C : 0.122309
8 N : -0.131066
9 H : 0.147835
10 O : -0.192757
11 O : -0.184583
12 C : 0.080181
13 H : 0.048037
14 H : 0.031265
15 H : 0.076059
16 H : 0.067061
17 H : 0.146477
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.401700 s : 3.401700
pz : 1.587800 p : 3.741455
px : 1.104707
py : 1.048948
dz2 : 0.002134 d : 0.016469
dxz : 0.001643
dyz : 0.002714
dx2y2 : 0.004795
dxy : 0.005182
1 C s : 2.989449 s : 2.989449
pz : 0.916725 p : 2.744606
px : 0.884036
py : 0.943845
dz2 : 0.008020 d : 0.128747
dxz : 0.025050
dyz : 0.015763
dx2y2 : 0.041404
dxy : 0.038510
2 N s : 3.359139 s : 3.359139
pz : 1.591425 p : 3.706394
px : 1.053292
py : 1.061677
dz2 : 0.002169 d : 0.018461
dxz : 0.004336
dyz : 0.001299
dx2y2 : 0.005469
dxy : 0.005188
3 C s : 2.984746 s : 2.984746
pz : 0.897974 p : 2.756760
px : 0.993612
py : 0.865175
dz2 : 0.006397 d : 0.110971
dxz : 0.009353
dyz : 0.025088
dx2y2 : 0.021658
dxy : 0.048475
4 C s : 3.112368 s : 3.112368
pz : 1.161284 p : 2.920930
px : 0.863970
py : 0.895676
dz2 : 0.004851 d : 0.048449
dxz : 0.010035
dyz : 0.005637
dx2y2 : 0.016098
dxy : 0.011827
5 C s : 3.024191 s : 3.024191
pz : 1.015401 p : 2.867881
px : 0.837210
py : 1.015270
dz2 : 0.005787 d : 0.077146
dxz : 0.016918
dyz : 0.009721
dx2y2 : 0.024138
dxy : 0.020582
6 N s : 3.419071 s : 3.419071
pz : 1.481696 p : 3.750711
px : 1.150882
py : 1.118133
dz2 : 0.002595 d : 0.031173
dxz : 0.006080
dyz : 0.005376
dx2y2 : 0.009004
dxy : 0.008118
7 C s : 3.109203 s : 3.109203
pz : 1.014641 p : 2.701536
px : 0.874272
py : 0.812624
dz2 : 0.004893 d : 0.066951
dxz : 0.005579
dyz : 0.014115
dx2y2 : 0.024745
dxy : 0.017618
8 N s : 3.528924 s : 3.528924
pz : 1.202769 p : 3.572920
px : 0.976983
py : 1.393169
dz2 : 0.003344 d : 0.029222
dxz : 0.004078
dyz : 0.005605
dx2y2 : 0.005693
dxy : 0.010501
9 H s : 0.810690 s : 0.810690
pz : 0.010146 p : 0.041474
px : 0.019700
py : 0.011628
10 O s : 3.730422 s : 3.730422
pz : 1.446255 p : 4.444843
px : 1.364854
py : 1.633734
dz2 : 0.002089 d : 0.017492
dxz : 0.004629
dyz : 0.001001
dx2y2 : 0.004756
dxy : 0.005017
11 O s : 3.718948 s : 3.718948
pz : 1.424356 p : 4.448802
px : 1.715939
py : 1.308507
dz2 : 0.001939 d : 0.016833
dxz : 0.000051
dyz : 0.005237
dx2y2 : 0.005825
dxy : 0.003782
12 C s : 3.009845 s : 3.009845
pz : 1.055630 p : 2.875333
px : 0.976794
py : 0.842909
dz2 : 0.007163 d : 0.034641
dxz : 0.002519
dyz : 0.009193
dx2y2 : 0.008426
dxy : 0.007339
13 H s : 0.929682 s : 0.929682
pz : 0.005517 p : 0.022281
px : 0.013478
py : 0.003286
14 H s : 0.946953 s : 0.946953
pz : 0.005279 p : 0.021782
px : 0.014542
py : 0.001961
15 H s : 0.901095 s : 0.901095
pz : 0.008535 p : 0.022846
px : 0.006364
py : 0.007946
16 H s : 0.910638 s : 0.910638
pz : 0.013034 p : 0.022301
px : 0.005004
py : 0.004263
17 H s : 0.810905 s : 0.810905
pz : 0.011129 p : 0.042619
px : 0.006136
py : 0.025354
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.001288
1 C : 0.056400
2 N : 0.032858
3 C : 0.035630
4 C : -0.106197
5 C : 0.004564
6 N : 0.069785
7 C : 0.031012
8 N : -0.125986
9 H : 0.102034
10 O : -0.196393
11 O : -0.193607
12 C : 0.026595
13 H : 0.038256
14 H : 0.027306
15 H : 0.047231
16 H : 0.043385
17 H : 0.105839
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.087762 s : 3.087762
pz : 1.528436 p : 3.862956
px : 1.173196
py : 1.161324
dz2 : 0.005503 d : 0.047994
dxz : 0.003260
dyz : 0.005548
dx2y2 : 0.015479
dxy : 0.018205
1 C s : 2.812533 s : 2.812533
pz : 0.912406 p : 2.838572
px : 0.982079
py : 0.944086
dz2 : 0.017615 d : 0.292495
dxz : 0.049064
dyz : 0.032042
dx2y2 : 0.100551
dxy : 0.093224
2 N s : 3.053225 s : 3.053225
pz : 1.535456 p : 3.861287
px : 1.161303
py : 1.164529
dz2 : 0.004882 d : 0.052630
dxz : 0.008756
dyz : 0.002517
dx2y2 : 0.018921
dxy : 0.017554
3 C s : 2.833661 s : 2.833661
pz : 0.891578 p : 2.870033
px : 0.972295
py : 1.006160
dz2 : 0.015361 d : 0.260676
dxz : 0.019332
dyz : 0.048992
dx2y2 : 0.055019
dxy : 0.121972
4 C s : 2.847155 s : 2.847155
pz : 1.140322 p : 3.129953
px : 0.947298
py : 1.042333
dz2 : 0.011735 d : 0.129089
dxz : 0.020750
dyz : 0.011933
dx2y2 : 0.050715
dxy : 0.033957
5 C s : 2.823745 s : 2.823745
pz : 1.001357 p : 2.988472
px : 0.951159
py : 1.035956
dz2 : 0.012965 d : 0.183219
dxz : 0.032780
dyz : 0.020884
dx2y2 : 0.063310
dxy : 0.053280
6 N s : 3.064445 s : 3.064445
pz : 1.426571 p : 3.791864
px : 1.186676
py : 1.178617
dz2 : 0.005076 d : 0.073906
dxz : 0.012277
dyz : 0.009352
dx2y2 : 0.024888
dxy : 0.022313
7 C s : 2.861830 s : 2.861830
pz : 1.010530 p : 2.951746
px : 1.014919
py : 0.926297
dz2 : 0.010736 d : 0.155411
dxz : 0.008647
dyz : 0.029495
dx2y2 : 0.058859
dxy : 0.047674
8 N s : 3.249185 s : 3.249185
pz : 1.205773 p : 3.816328
px : 1.120326
py : 1.490229
dz2 : 0.006797 d : 0.060474
dxz : 0.009002
dyz : 0.006800
dx2y2 : 0.011808
dxy : 0.026066
9 H s : 0.778540 s : 0.778540
pz : 0.033490 p : 0.119426
px : 0.055005
py : 0.030931
10 O s : 3.554276 s : 3.554276
pz : 1.451547 p : 4.611400
px : 1.481385
py : 1.678468
dz2 : 0.004291 d : 0.030716
dxz : 0.006465
dyz : 0.001397
dx2y2 : 0.008850
dxy : 0.009713
11 O s : 3.557666 s : 3.557666
pz : 1.430645 p : 4.606308
px : 1.741824
py : 1.433838
dz2 : 0.004195 d : 0.029634
dxz : 0.000067
dyz : 0.006934
dx2y2 : 0.012604
dxy : 0.005834
12 C s : 2.843318 s : 2.843318
pz : 1.090305 p : 3.040993
px : 1.038344
py : 0.912344
dz2 : 0.019211 d : 0.089094
dxz : 0.005463
dyz : 0.023854
dx2y2 : 0.022644
dxy : 0.017924
13 H s : 0.897615 s : 0.897615
pz : 0.013410 p : 0.064129
px : 0.041074
py : 0.009645
14 H s : 0.903841 s : 0.903841
pz : 0.016016 p : 0.068853
px : 0.044763
py : 0.008073
15 H s : 0.886276 s : 0.886276
pz : 0.024499 p : 0.066493
px : 0.016794
py : 0.025200
16 H s : 0.892332 s : 0.892332
pz : 0.039174 p : 0.064282
px : 0.012167
py : 0.012941
17 H s : 0.773721 s : 0.773721
pz : 0.035271 p : 0.120441
px : 0.015464
py : 0.069706
*****************************
* 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 7.1596 7.0000 -0.1596 3.1603 3.1603 -0.0000
1 C 5.8628 6.0000 0.1372 4.3771 4.3771 -0.0000
2 N 7.0840 7.0000 -0.0840 3.2597 3.2597 0.0000
3 C 5.8525 6.0000 0.1475 4.2755 4.2755 -0.0000
4 C 6.0817 6.0000 -0.0817 3.6742 3.6742 0.0000
5 C 5.9692 6.0000 0.0308 4.1111 4.1111 0.0000
6 N 7.2010 7.0000 -0.2010 3.5322 3.5322 0.0000
7 C 5.8777 6.0000 0.1223 3.9564 3.9564 -0.0000
8 N 7.1311 7.0000 -0.1311 3.1383 3.1383 0.0000
9 H 0.8522 1.0000 0.1478 1.0176 1.0176 -0.0000
10 O 8.1928 8.0000 -0.1928 2.3400 2.3400 0.0000
11 O 8.1846 8.0000 -0.1846 2.3759 2.3759 -0.0000
12 C 5.9198 6.0000 0.0802 3.8992 3.8992 -0.0000
13 H 0.9520 1.0000 0.0480 0.9934 0.9934 0.0000
14 H 0.9687 1.0000 0.0313 1.0010 1.0010 0.0000
15 H 0.9239 1.0000 0.0761 1.0112 1.0112 -0.0000
16 H 0.9329 1.0000 0.0671 0.9893 0.9893 -0.0000
17 H 0.8535 1.0000 0.1465 1.0122 1.0122 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0574 B( 0-N , 3-C ) : 1.0456 B( 0-N , 9-H ) : 0.8906
B( 1-C , 2-N ) : 1.0717 B( 1-C , 10-O ) : 2.1282 B( 2-N , 5-C ) : 1.1402
B( 2-N , 17-H ) : 0.8999 B( 3-C , 4-C ) : 1.0004 B( 3-C , 11-O ) : 2.1375
B( 4-C , 5-C ) : 1.3171 B( 4-C , 6-N ) : 1.1539 B( 5-C , 8-N ) : 1.4585
B( 6-N , 7-C ) : 1.2612 B( 6-N , 12-C ) : 0.9664 B( 7-C , 8-N ) : 1.5216
B( 7-C , 14-H ) : 0.9666 B( 12-C , 13-H ) : 0.9628 B( 12-C , 15-H ) : 0.9586
B( 12-C , 16-H ) : 0.9642
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 11 sec
Total time .... 11.219 sec
Sum of individual times .... 10.159 sec ( 90.6%)
SCF preparation .... 0.070 sec ( 0.6%)
Fock matrix formation .... 9.997 sec ( 89.1%)
Startup .... 0.002 sec ( 0.0% of F)
Split-RI-J .... 3.813 sec ( 38.1% of F)
XC integration .... 7.158 sec ( 71.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.616 sec ( 36.6% of XC)
Density eval. .... 1.586 sec ( 22.2% of XC)
XC-Functional eval. .... 0.424 sec ( 5.9% of XC)
XC-Potential eval. .... 1.733 sec ( 24.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.007 sec ( 0.1%)
Total Energy calculation .... 0.002 sec ( 0.0%)
Population analysis .... 0.022 sec ( 0.2%)
Orbital Transformation .... 0.007 sec ( 0.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.008 sec ( 0.1%)
SOSCF solution .... 0.047 sec ( 0.4%)
Finished LeanSCF after 11.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021569598
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -600.687708876611
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 18
Number of basis functions ... 198
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.581497 0.253763 -0.016180
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -600.6661392782103803 Eh
Basis : AO
X Y Z
Electronic contribution: 5.834103358 -3.645013706 -1.129799837
Nuclear contribution : -7.422180623 3.921655201 1.369550263
-----------------------------------------
Total Dipole Moment : -1.588077266 0.276641495 0.239750426
-----------------------------------------
Magnitude (a.u.) : 1.629723960
Magnitude (Debye) : 4.142429102
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.056694 0.028411 0.018997
Rotational constants in MHz : 1699.635712 851.728370 569.513081
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.608671 -0.260120 0.022723
x,y,z [Debye]: 4.088916 -0.661174 0.057758
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 12.3 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 ... 265.733 sec (= 4.429 min)
Startup calculation ... 12.212 sec (= 0.204 min) 4.6 %
SCF iterations ... 164.754 sec (= 2.746 min) 62.0 %
Property calculations ... 0.093 sec (= 0.002 min) 0.0 %
SCF Gradient evaluation ... 87.096 sec (= 1.452 min) 32.8 %
Geometry relaxation ... 1.578 sec (= 0.026 min) 0.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 28 seconds 112 msec
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