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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
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,#'' '''#######################'''
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,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
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 SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:03:50 2026
* Host name: algochem-pc1
* Process ID: 64909
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15}
***********************************
***************************************
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>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****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 .... 66
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 .... 93
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3464 0.733340
2. B(C 2,C 1) 1.4661 0.472439
3. B(C 3,C 2) 1.5096 0.402651
4. B(C 4,C 3) 1.5165 0.392628
5. B(C 5,C 4) 1.5093 0.403033
6. B(C 6,C 5) 1.4885 0.435065
7. B(C 7,C 6) 1.3293 0.780835
8. B(H 8,C 0) 1.0841 0.367984
9. B(H 9,C 0) 1.0843 0.367739
10. B(H 10,C 1) 1.0822 0.370526
11. B(H 11,C 2) 1.1007 0.346167
12. B(H 12,C 2) 1.1243 0.317444
13. B(H 13,C 3) 1.1106 0.333883
14. B(H 14,C 3) 1.0957 0.352598
15. B(H 15,C 4) 1.1088 0.336029
16. B(H 16,C 4) 1.1087 0.336154
17. B(H 17,C 5) 1.1105 0.333921
18. B(H 18,C 5) 1.1100 0.334568
19. B(H 19,C 6) 1.0973 0.350515
20. B(H 20,C 7) 1.0784 0.375767
21. B(H 21,C 7) 1.0826 0.369983
22. A(C 1,C 0,H 9) 120.2399 0.364436
23. A(C 1,C 0,H 8) 115.3507 0.364477
24. A(H 8,C 0,H 9) 124.4094 0.292797
25. A(C 0,C 1,H 10) 119.3161 0.364907
26. A(C 0,C 1,C 2) 120.8316 0.426044
27. A(C 2,C 1,H 10) 119.8523 0.338771
28. A(C 3,C 2,H 11) 109.4212 0.326217
29. A(C 1,C 2,H 11) 109.4182 0.334956
30. A(C 1,C 2,H 12) 108.3610 0.330181
31. A(C 1,C 2,C 3) 114.6250 0.383276
32. A(H 11,C 2,H 12) 107.8286 0.283417
33. A(C 3,C 2,H 12) 106.9534 0.321611
34. A(C 2,C 3,C 4) 107.7856 0.371205
35. A(H 13,C 3,H 14) 109.4996 0.286472
36. A(C 4,C 3,H 14) 111.9417 0.325852
37. A(C 2,C 3,H 14) 113.1316 0.327207
38. A(C 4,C 3,H 13) 106.5256 0.322946
39. A(C 2,C 3,H 13) 107.6583 0.324285
40. A(H 15,C 4,H 16) 107.2260 0.284633
41. A(C 5,C 4,H 16) 107.4325 0.324697
42. A(C 3,C 4,H 16) 112.5520 0.323305
43. A(C 5,C 4,H 15) 106.7288 0.324677
44. A(C 3,C 4,H 15) 110.5974 0.323286
45. A(C 3,C 4,C 5) 112.0019 0.371265
46. A(C 6,C 5,H 18) 106.8975 0.328555
47. A(C 4,C 5,H 18) 105.7821 0.324444
48. A(C 6,C 5,H 17) 109.6021 0.328450
49. A(C 4,C 5,H 17) 112.5259 0.324341
50. A(C 4,C 5,C 6) 112.0048 0.377899
51. A(H 17,C 5,H 18) 109.7986 0.284145
52. A(C 5,C 6,C 7) 122.3783 0.424548
53. A(C 7,C 6,H 19) 122.0367 0.365359
54. A(C 5,C 6,H 19) 115.5850 0.331093
55. A(H 20,C 7,H 21) 125.1640 0.294047
56. A(C 6,C 7,H 21) 117.5697 0.368761
57. A(C 6,C 7,H 20) 117.2663 0.369745
58. D(H 10,C 1,C 0,H 9) -0.0002 0.038190
59. D(H 10,C 1,C 0,H 8) -179.9998 0.038190
60. D(C 2,C 1,C 0,H 8) -0.0009 0.038190
61. D(C 2,C 1,C 0,H 9) 179.9987 0.038190
62. D(C 3,C 2,C 1,C 0) 119.9914 0.016456
63. D(H 11,C 2,C 1,C 0) -3.3355 0.016456
64. D(H 12,C 2,C 1,C 0) -120.6613 0.016456
65. D(H 11,C 2,C 1,H 10) 176.6633 0.016456
66. D(C 3,C 2,C 1,H 10) -60.0098 0.016456
67. D(H 13,C 3,C 2,H 11) 57.8766 0.012858
68. D(C 4,C 3,C 2,H 12) 59.8619 0.012858
69. D(C 4,C 3,C 2,H 11) -56.6811 0.012858
70. D(H 13,C 3,C 2,C 1) -65.4487 0.012858
71. D(H 13,C 3,C 2,H 12) 174.4197 0.012858
72. D(C 4,C 3,C 2,C 1) 179.9936 0.012858
73. D(H 15,C 4,C 3,H 14) -173.8715 0.012249
74. D(H 15,C 4,C 3,H 13) -54.2086 0.012249
75. D(H 15,C 4,C 3,C 2) 61.0984 0.012249
76. D(C 5,C 4,C 3,H 14) -54.9567 0.012249
77. D(C 5,C 4,C 3,H 13) 64.7062 0.012249
78. D(C 5,C 4,C 3,C 2) -179.9869 0.012249
79. D(H 17,C 5,C 4,H 15) 57.1640 0.012881
80. D(H 17,C 5,C 4,C 3) -64.0105 0.012881
81. D(C 6,C 5,C 4,H 16) -64.0864 0.012881
82. D(C 6,C 5,C 4,H 15) -178.8259 0.012881
83. D(H 17,C 5,C 4,H 16) 171.9035 0.012881
84. D(C 6,C 5,C 4,C 3) 59.9996 0.012881
85. D(H 19,C 6,C 5,C 4) -60.0156 0.013972
86. D(C 7,C 6,C 5,H 18) 4.5593 0.013972
87. D(C 7,C 6,C 5,H 17) -114.3850 0.013972
88. D(C 7,C 6,C 5,C 4) 119.9856 0.013972
89. D(H 19,C 6,C 5,H 17) 65.6138 0.013972
90. D(H 21,C 7,C 6,H 19) 0.0014 0.043833
91. D(H 21,C 7,C 6,C 5) -179.9998 0.043833
92. D(H 20,C 7,C 6,H 19) -179.9986 0.043833
93. D(H 20,C 7,C 6,C 5) 0.0002 0.043833
-----------------------------------------------------------------
Number of atoms .... 22
Number of degrees of freedom .... 93
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.801102 -0.481844 1.175054
C 2.494991 -0.734834 1.382064
C 1.475221 0.268366 1.061017
C 0.458847 -0.173561 0.036045
C -0.512375 0.971461 -0.176796
C -1.576682 0.629104 -1.190772
C -2.384834 -0.549656 -0.774707
C -3.699388 -0.481838 -0.589169
H 4.025026 0.495964 0.763918
H 4.547262 -1.230764 1.415969
H 2.198976 -1.692193 1.790796
H 1.965741 1.191300 0.715742
H 0.908503 0.510784 2.001315
H 0.992617 -0.318204 -0.927048
H -0.055565 -1.100852 0.311976
H 0.017868 1.866527 -0.560474
H -1.028128 1.270896 0.757882
H -1.158127 0.454793 -2.204547
H -2.264274 1.500243 -1.212572
H -1.823919 -1.481707 -0.630421
H -4.172783 0.473220 -0.752642
H -4.210079 -1.387207 -0.286533
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.183042 -0.910553 2.220530
1 C 6.0000 0 12.011 4.714850 -1.388635 2.611722
2 C 6.0000 0 12.011 2.787764 0.507138 2.005032
3 C 6.0000 0 12.011 0.867095 -0.327983 0.068115
4 C 6.0000 0 12.011 -0.968248 1.835795 -0.334096
5 C 6.0000 0 12.011 -2.979497 1.188834 -2.250233
6 C 6.0000 0 12.011 -4.506683 -1.038699 -1.463984
7 C 6.0000 0 12.011 -6.990830 -0.910542 -1.113368
8 H 1.0000 0 1.008 7.606197 0.937236 1.443596
9 H 1.0000 0 1.008 8.593080 -2.325807 2.675794
10 H 1.0000 0 1.008 4.155462 -3.197781 3.384114
11 H 1.0000 0 1.008 3.714712 2.251231 1.352556
12 H 1.0000 0 1.008 1.716822 0.965242 3.781937
13 H 1.0000 0 1.008 1.875774 -0.601318 -1.751867
14 H 1.0000 0 1.008 -0.105003 -2.080309 0.589549
15 H 1.0000 0 1.008 0.033766 3.527225 -1.059142
16 H 1.0000 0 1.008 -1.942880 2.401645 1.432189
17 H 1.0000 0 1.008 -2.188543 0.859434 -4.165990
18 H 1.0000 0 1.008 -4.278858 2.835048 -2.291429
19 H 1.0000 0 1.008 -3.446707 -2.800020 -1.191323
20 H 1.0000 0 1.008 -7.885417 0.894256 -1.422287
21 H 1.0000 0 1.008 -7.955896 -2.621441 -0.541469
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.346396310349 0.00000000 0.00000000
C 2 1 0 1.466087401593 120.83157202 0.00000000
C 3 2 1 1.509597026358 114.62498970 119.99140810
C 4 3 2 1.516459312032 107.78564920 179.99356386
C 5 4 3 1.509339270765 112.00185870 180.01314790
C 6 5 4 1.488521036777 112.00484877 59.99964077
C 7 6 5 1.329314052240 122.37830406 119.98555973
H 1 2 3 1.084104816490 115.35072862 0.00000000
H 1 2 3 1.084285916733 120.23990849 179.99867036
H 2 1 3 1.082230559045 119.31612746 180.00115206
H 3 2 1 1.100741506613 109.41819069 356.66446193
H 3 2 1 1.124320286685 108.36099988 239.33870577
H 4 3 2 1.110576488585 107.65827122 294.55131273
H 4 3 2 1.095730907288 113.13159040 55.67722768
H 5 4 3 1.108832535187 110.59735998 61.09835768
H 5 4 3 1.108731455276 112.55198856 301.18892861
H 6 5 4 1.110545975352 112.52585332 295.98952110
H 6 5 4 1.110018538487 105.78209773 176.10346198
H 7 6 5 1.097343680723 115.58502907 299.98437770
H 8 7 6 1.078407173158 117.26625602 0.00000000
H 8 7 6 1.082629609856 117.56974174 180.00017842
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.544320294281 0.00000000 0.00000000
C 2 1 0 2.770503677403 120.83157202 0.00000000
C 3 2 1 2.852724952399 114.62498970 119.99140810
C 4 3 2 2.865692792975 107.78564920 179.99356386
C 5 4 3 2.852237864919 112.00185870 180.01314790
C 6 5 4 2.812897104090 112.00484877 59.99964077
C 7 6 5 2.512039504708 122.37830406 119.98555973
H 1 2 3 2.048661203630 115.35072862 0.00000000
H 1 2 3 2.049003433493 120.23990849 179.99867036
H 2 1 3 2.045119370355 119.31612746 180.00115206
H 3 2 1 2.080099991739 109.41819069 356.66446193
H 3 2 1 2.124657428647 108.36099988 239.33870577
H 4 3 2 2.098685414198 107.65827122 294.55131273
H 4 3 2 2.070631331247 113.13159040 55.67722768
H 5 4 3 2.095389819885 110.59735998 61.09835768
H 5 4 3 2.095198806535 112.55198856 301.18892861
H 6 5 4 2.098627752544 112.52585332 295.98952110
H 6 5 4 2.097631041316 105.78209773 176.10346198
H 7 6 5 2.073679031355 115.58502907 299.98437770
H 8 7 6 2.037894218124 117.26625602 0.00000000
H 8 7 6 2.045873467103 117.56974174 180.00017842
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 14007
Primitive shell pairs kept ... 9168
la=0 lb=0: 1254 shell pairs
la=1 lb=0: 1390 shell pairs
la=1 lb=1: 403 shell pairs
la=2 lb=0: 363 shell pairs
la=2 lb=1: 200 shell pairs
la=2 lb=2: 29 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.92
MB left = 4088.08
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 349.336637443354 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.103e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 92955
Total number of batches ... 1465
Average number of points per batch ... 63
Average number of grid points per atom ... 4225
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
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 .... 546
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 62
Basis Dimension Dim .... 182
Nuclear Repulsion ENuc .... 349.3366374434 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 ( 0.0 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 61.999689090
EX = -45.016299334
EC = -2.004251131
EX+EC = -47.020550465
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 ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 10.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
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 -312.3240284821064847 0.00e+00 9.44e-03 6.32e-02 1.51e-01 0.700 0.2
2 -312.4335521293809848 -1.10e-01 7.05e-03 3.92e-02 7.70e-02 0.700 0.2
***Turning on AO-DIIS***
3 -312.4739799015548556 -4.04e-02 2.85e-03 1.23e-02 2.61e-02 0.700 0.2
4 -312.4970432994379621 -2.31e-02 4.34e-03 1.91e-02 9.51e-03 0.000 0.1
5 -312.5482723427948599 -5.12e-02 1.12e-03 5.16e-03 6.96e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -312.5487419433541731 -4.70e-04 4.41e-04 2.07e-03 1.43e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -312.5487771095199037 -3.52e-05 3.17e-04 2.05e-03 3.47e-04 0.1
8 -312.5487696508373006 7.46e-06 1.35e-04 1.54e-03 8.84e-04 0.1
9 -312.5487810606652488 -1.14e-05 1.17e-04 6.60e-04 1.50e-04 0.2
10 -312.5487803854475146 6.75e-07 5.84e-05 3.92e-04 1.27e-04 0.2
11 -312.5487818030167659 -1.42e-06 1.31e-05 7.72e-05 2.02e-05 0.1
12 -312.5487817833331405 1.97e-08 6.68e-06 6.54e-05 4.59e-05 0.1
13 -312.5487818086613174 -2.53e-08 5.39e-06 2.71e-05 9.28e-06 0.1
14 -312.5487818107440603 -2.08e-09 2.94e-06 2.02e-05 7.68e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.54878181253224 Eh -8504.88473 eV
Components:
Nuclear Repulsion : 349.33663744335428 Eh 9505.93318 eV
Electronic Energy : -661.88541925588652 Eh -18010.81791 eV
One Electron Energy: -1111.52777114571586 Eh -30246.20834 eV
Two Electron Energy: 449.64235188982934 Eh 12235.39043 eV
Virial components:
Potential Energy : -621.67513476864883 Eh -16916.64044 eV
Kinetic Energy : 309.12635295611665 Eh 8411.75571 eV
Virial Ratio : 2.01107129438719
DFT components:
N(Alpha) : 30.999982163655 electrons
N(Beta) : 30.999982163655 electrons
N(Total) : 61.999964327310 electrons
E(X) : -46.098649931668 Eh
E(C) : -2.018265420666 Eh
E(XC) : -48.116915352334 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0827e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0206e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.9427e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4344e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.6781e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1200e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.893132 -269.2058
1 2.0000 -9.892665 -269.1931
2 2.0000 -9.892639 -269.1924
3 2.0000 -9.892555 -269.1901
4 2.0000 -9.892458 -269.1875
5 2.0000 -9.891665 -269.1659
6 2.0000 -9.884155 -268.9615
7 2.0000 -9.883633 -268.9473
8 2.0000 -0.745915 -20.2974
9 2.0000 -0.716970 -19.5098
10 2.0000 -0.674990 -18.3674
11 2.0000 -0.628221 -17.0948
12 2.0000 -0.563780 -15.3412
13 2.0000 -0.528441 -14.3796
14 2.0000 -0.490478 -13.3466
15 2.0000 -0.480553 -13.0765
16 2.0000 -0.436948 -11.8900
17 2.0000 -0.414501 -11.2791
18 2.0000 -0.411818 -11.2061
19 2.0000 -0.389099 -10.5879
20 2.0000 -0.361484 -9.8365
21 2.0000 -0.356885 -9.7113
22 2.0000 -0.348328 -9.4785
23 2.0000 -0.331487 -9.0202
24 2.0000 -0.313006 -8.5173
25 2.0000 -0.302471 -8.2306
26 2.0000 -0.298191 -8.1142
27 2.0000 -0.277740 -7.5577
28 2.0000 -0.276231 -7.5166
29 2.0000 -0.227131 -6.1806
30 2.0000 -0.220130 -5.9901
31 0.0000 -0.019633 -0.5342
32 0.0000 -0.018469 -0.5026
33 0.0000 0.040407 1.0995
34 0.0000 0.049233 1.3397
35 0.0000 0.060018 1.6332
36 0.0000 0.061781 1.6811
37 0.0000 0.077575 2.1109
38 0.0000 0.082220 2.2373
39 0.0000 0.103539 2.8174
40 0.0000 0.110559 3.0085
41 0.0000 0.117397 3.1945
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.030059
1 C : -0.073392
2 C : 0.045703
3 C : -0.037593
4 C : -0.040399
5 C : 0.069319
6 C : -0.127328
7 C : -0.011440
8 H : 0.015004
9 H : 0.022692
10 H : -0.000586
11 H : 0.003353
12 H : 0.021661
13 H : 0.014279
14 H : 0.021357
15 H : 0.012059
16 H : 0.014120
17 H : 0.026447
18 H : 0.002564
19 H : 0.015337
20 H : 0.014327
21 H : 0.022574
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.112773 s : 3.112773
pz : 1.010415 p : 2.893873
px : 0.968427
py : 0.915031
dz2 : 0.001386 d : 0.023412
dxz : 0.004911
dyz : 0.001356
dx2y2 : 0.007175
dxy : 0.008584
1 C s : 3.164768 s : 3.164768
pz : 0.959767 p : 2.874571
px : 0.979527
py : 0.935277
dz2 : 0.002082 d : 0.034053
dxz : 0.007886
dyz : 0.003152
dx2y2 : 0.010282
dxy : 0.010652
2 C s : 2.975366 s : 2.975366
pz : 0.990296 p : 2.943289
px : 0.966520
py : 0.986473
dz2 : 0.006792 d : 0.035642
dxz : 0.008967
dyz : 0.005081
dx2y2 : 0.005841
dxy : 0.008961
3 C s : 3.032756 s : 3.032756
pz : 0.994360 p : 2.970475
px : 0.969652
py : 1.006463
dz2 : 0.007579 d : 0.034363
dxz : 0.007957
dyz : 0.004420
dx2y2 : 0.005677
dxy : 0.008729
4 C s : 3.022979 s : 3.022979
pz : 0.994209 p : 2.982224
px : 0.979009
py : 1.009006
dz2 : 0.006344 d : 0.035196
dxz : 0.008754
dyz : 0.005417
dx2y2 : 0.005669
dxy : 0.009012
5 C s : 2.958429 s : 2.958429
pz : 1.002170 p : 2.937466
px : 0.977418
py : 0.957878
dz2 : 0.008703 d : 0.034785
dxz : 0.006970
dyz : 0.004277
dx2y2 : 0.004890
dxy : 0.009946
6 C s : 3.178924 s : 3.178924
pz : 0.970737 p : 2.914226
px : 0.980905
py : 0.962584
dz2 : 0.002829 d : 0.034178
dxz : 0.007199
dyz : 0.002301
dx2y2 : 0.009139
dxy : 0.012711
7 C s : 3.096329 s : 3.096329
pz : 1.013964 p : 2.890903
px : 0.987534
py : 0.889406
dz2 : 0.001438 d : 0.024207
dxz : 0.005041
dyz : 0.000695
dx2y2 : 0.007372
dxy : 0.009662
8 H s : 0.960533 s : 0.960533
pz : 0.006787 p : 0.024463
px : 0.005210
py : 0.012465
9 H s : 0.953335 s : 0.953335
pz : 0.005772 p : 0.023973
px : 0.009131
py : 0.009071
10 H s : 0.977330 s : 0.977330
pz : 0.006430 p : 0.023256
px : 0.004729
py : 0.012096
11 H s : 0.974184 s : 0.974184
pz : 0.005372 p : 0.022463
px : 0.006412
py : 0.010678
12 H s : 0.956192 s : 0.956192
pz : 0.010486 p : 0.022148
px : 0.006589
py : 0.005073
13 H s : 0.963809 s : 0.963809
pz : 0.010670 p : 0.021913
px : 0.006514
py : 0.004729
14 H s : 0.955810 s : 0.955810
pz : 0.005343 p : 0.022832
px : 0.006842
py : 0.010648
15 H s : 0.966077 s : 0.966077
pz : 0.005896 p : 0.021863
px : 0.006157
py : 0.009810
16 H s : 0.964106 s : 0.964106
pz : 0.010429 p : 0.021774
px : 0.006343
py : 0.005002
17 H s : 0.951444 s : 0.951444
pz : 0.011707 p : 0.022109
px : 0.005593
py : 0.004810
18 H s : 0.975353 s : 0.975353
pz : 0.004494 p : 0.022083
px : 0.007843
py : 0.009746
19 H s : 0.961807 s : 0.961807
pz : 0.004977 p : 0.022856
px : 0.006820
py : 0.011059
20 H s : 0.960951 s : 0.960951
pz : 0.005722 p : 0.024722
px : 0.006789
py : 0.012211
21 H s : 0.953136 s : 0.953136
pz : 0.006173 p : 0.024289
px : 0.006958
py : 0.011158
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.071572
1 C : -0.027030
2 C : -0.045790
3 C : -0.040512
4 C : -0.041060
5 C : -0.046976
6 C : -0.031075
7 C : -0.067254
8 H : 0.020981
9 H : 0.023357
10 H : 0.022200
11 H : 0.028738
12 H : 0.037176
13 H : 0.029173
14 H : 0.023095
15 H : 0.026839
16 H : 0.025461
17 H : 0.033470
18 H : 0.029951
19 H : 0.023037
20 H : 0.022300
21 H : 0.025491
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.890180 s : 2.890180
pz : 1.011867 p : 3.115717
px : 1.070813
py : 1.033037
dz2 : 0.004179 d : 0.065675
dxz : 0.011067
dyz : 0.003926
dx2y2 : 0.022287
dxy : 0.024216
1 C s : 2.875964 s : 2.875964
pz : 0.952419 p : 3.061550
px : 1.081153
py : 1.027979
dz2 : 0.005418 d : 0.089515
dxz : 0.017751
dyz : 0.007252
dx2y2 : 0.028940
dxy : 0.030155
2 C s : 2.833632 s : 2.833632
pz : 1.039071 p : 3.118141
px : 1.031160
py : 1.047910
dz2 : 0.016035 d : 0.094017
dxz : 0.025777
dyz : 0.012762
dx2y2 : 0.013552
dxy : 0.025891
3 C s : 2.839911 s : 2.839911
pz : 1.041387 p : 3.111961
px : 1.024652
py : 1.045923
dz2 : 0.018613 d : 0.088639
dxz : 0.022515
dyz : 0.010108
dx2y2 : 0.012878
dxy : 0.024526
4 C s : 2.842643 s : 2.842643
pz : 1.045984 p : 3.108148
px : 1.025334
py : 1.036830
dz2 : 0.015964 d : 0.090268
dxz : 0.024026
dyz : 0.012839
dx2y2 : 0.012318
dxy : 0.025121
5 C s : 2.836229 s : 2.836229
pz : 1.042209 p : 3.119639
px : 1.036271
py : 1.041159
dz2 : 0.021867 d : 0.091108
dxz : 0.020461
dyz : 0.009920
dx2y2 : 0.011312
dxy : 0.027548
6 C s : 2.879822 s : 2.879822
pz : 0.949371 p : 3.062052
px : 1.083255
py : 1.029425
dz2 : 0.006846 d : 0.089201
dxz : 0.015461
dyz : 0.005188
dx2y2 : 0.025992
dxy : 0.035714
7 C s : 2.883352 s : 2.883352
pz : 1.003050 p : 3.115657
px : 1.080487
py : 1.032120
dz2 : 0.004439 d : 0.068244
dxz : 0.011091
dyz : 0.002082
dx2y2 : 0.022536
dxy : 0.028096
8 H s : 0.908230 s : 0.908230
pz : 0.020191 p : 0.070789
px : 0.012565
py : 0.038033
9 H s : 0.906372 s : 0.906372
pz : 0.017150 p : 0.070271
px : 0.025627
py : 0.027495
10 H s : 0.908175 s : 0.908175
pz : 0.018570 p : 0.069625
px : 0.014421
py : 0.036634
11 H s : 0.906468 s : 0.906468
pz : 0.014989 p : 0.064795
px : 0.017358
py : 0.032448
12 H s : 0.900379 s : 0.900379
pz : 0.030567 p : 0.062444
px : 0.019001
py : 0.012876
13 H s : 0.905997 s : 0.905997
pz : 0.033025 p : 0.064829
px : 0.019029
py : 0.012774
14 H s : 0.908517 s : 0.908517
pz : 0.014732 p : 0.068388
px : 0.020421
py : 0.033236
15 H s : 0.908435 s : 0.908435
pz : 0.015823 p : 0.064726
px : 0.019027
py : 0.029876
16 H s : 0.909847 s : 0.909847
pz : 0.032239 p : 0.064692
px : 0.018324
py : 0.014128
17 H s : 0.901848 s : 0.901848
pz : 0.035173 p : 0.064682
px : 0.016591
py : 0.012918
18 H s : 0.905902 s : 0.905902
pz : 0.012059 p : 0.064147
px : 0.023210
py : 0.028878
19 H s : 0.908421 s : 0.908421
pz : 0.014382 p : 0.068542
px : 0.019754
py : 0.034406
20 H s : 0.906162 s : 0.906162
pz : 0.016919 p : 0.071539
px : 0.017306
py : 0.037314
21 H s : 0.903968 s : 0.903968
pz : 0.018296 p : 0.070541
px : 0.018355
py : 0.033890
*****************************
* 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 C 6.0301 6.0000 -0.0301 3.9363 3.9363 0.0000
1 C 6.0734 6.0000 -0.0734 4.0923 4.0923 0.0000
2 C 5.9543 6.0000 0.0457 3.9918 3.9918 -0.0000
3 C 6.0376 6.0000 -0.0376 4.0786 4.0786 0.0000
4 C 6.0404 6.0000 -0.0404 4.0887 4.0887 0.0000
5 C 5.9307 6.0000 0.0693 3.9757 3.9757 0.0000
6 C 6.1273 6.0000 -0.1273 4.1247 4.1247 -0.0000
7 C 6.0114 6.0000 -0.0114 3.9404 3.9404 -0.0000
8 H 0.9850 1.0000 0.0150 0.9870 0.9870 -0.0000
9 H 0.9773 1.0000 0.0227 0.9746 0.9746 -0.0000
10 H 1.0006 1.0000 -0.0006 0.9829 0.9829 0.0000
11 H 0.9966 1.0000 0.0034 0.9960 0.9960 0.0000
12 H 0.9783 1.0000 0.0217 0.9797 0.9797 0.0000
13 H 0.9857 1.0000 0.0143 0.9828 0.9828 0.0000
14 H 0.9786 1.0000 0.0214 0.9915 0.9915 0.0000
15 H 0.9879 1.0000 0.0121 0.9782 0.9782 -0.0000
16 H 0.9859 1.0000 0.0141 0.9868 0.9868 -0.0000
17 H 0.9736 1.0000 0.0264 0.9795 0.9795 0.0000
18 H 0.9974 1.0000 0.0026 0.9892 0.9892 0.0000
19 H 0.9847 1.0000 0.0153 0.9843 0.9843 0.0000
20 H 0.9857 1.0000 0.0143 0.9882 0.9882 -0.0000
21 H 0.9774 1.0000 0.0226 0.9752 0.9752 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.9954 B( 0-C , 8-H ) : 0.9420 B( 0-C , 9-H ) : 0.9465
B( 1-C , 2-C ) : 1.0670 B( 1-C , 10-H ) : 0.9614 B( 2-C , 3-C ) : 1.0839
B( 2-C , 11-H ) : 0.9274 B( 2-C , 12-H ) : 0.9046 B( 3-C , 4-C ) : 1.0989
B( 3-C , 13-H ) : 0.9295 B( 3-C , 14-H ) : 0.9292 B( 4-C , 5-C ) : 1.0809
B( 4-C , 15-H ) : 0.9236 B( 4-C , 16-H ) : 0.9306 B( 5-C , 6-C ) : 1.0636
B( 5-C , 17-H ) : 0.9120 B( 5-C , 18-H ) : 0.9199 B( 6-C , 7-C ) : 2.0121
B( 6-C , 19-H ) : 0.9519 B( 7-C , 20-H ) : 0.9385 B( 7-C , 21-H ) : 0.9436
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.648 sec
Sum of individual times .... 2.527 sec ( 95.5%)
SCF preparation .... 0.438 sec ( 16.6%)
Fock matrix formation .... 1.859 sec ( 70.2%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.659 sec ( 35.4% of F)
XC integration .... 1.216 sec ( 65.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.351 sec ( 28.8% of XC)
Density eval. .... 0.191 sec ( 15.7% of XC)
XC-Functional eval. .... 0.060 sec ( 5.0% of XC)
XC-Potential eval. .... 0.255 sec ( 20.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.033 sec ( 1.3%)
Total Energy calculation .... 0.011 sec ( 0.4%)
Population analysis .... 0.012 sec ( 0.4%)
Orbital Transformation .... 0.015 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.085 sec ( 3.2%)
SOSCF solution .... 0.072 sec ( 2.7%)
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.017423812
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.566205624566
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000371113 -0.000047476 0.000069521
2 C : 0.000228481 -0.000133805 0.000170288
3 C : 0.000138983 0.000081086 0.000177513
4 C : 0.000066420 -0.000045513 -0.000035609
5 C : -0.000002636 0.000271601 -0.000036430
6 C : -0.000124824 0.000141796 -0.000223453
7 C : -0.000286058 -0.000144603 -0.000108249
8 C : -0.000420087 -0.000121663 -0.000011827
9 H : 0.000095151 -0.000008289 0.000013367
10 H : 0.000062899 -0.000021380 0.000007406
11 H : 0.000057172 -0.000049719 0.000048671
12 H : 0.000051387 0.000015079 0.000033615
13 H : 0.000020606 0.000008636 0.000079882
14 H : 0.000035947 -0.000007957 -0.000048936
15 H : 0.000026982 -0.000040049 0.000019046
16 H : -0.000003553 0.000089558 -0.000034306
17 H : -0.000010816 0.000074261 0.000024386
18 H : -0.000015999 0.000026369 -0.000086785
19 H : -0.000036037 0.000038280 -0.000038385
20 H : -0.000096509 -0.000071338 -0.000032767
21 H : -0.000089029 -0.000020924 0.000002390
22 H : -0.000069593 -0.000033952 0.000010660
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 ... 0.0009343329
RMS gradient ... 0.0001150084
MAX gradient ... 0.0004200872
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.018515202 0.008889288 -0.004307913
2 C : -0.025493897 -0.005426629 0.002784727
3 C : 0.013313128 0.003064485 -0.018631317
4 C : -0.008209928 -0.021476428 0.007885044
5 C : 0.002314148 0.000388060 0.008773737
6 C : 0.014763123 -0.006628465 -0.000343436
7 C : -0.010321050 -0.002072137 0.007839025
8 C : -0.007555837 0.012169167 -0.002809485
9 H : -0.013742643 -0.008582333 0.004353250
10 H : -0.012502016 0.002803378 -0.000051989
11 H : 0.007287879 0.013363461 -0.005560064
12 H : -0.001136046 -0.006108988 0.000157218
13 H : -0.003099979 -0.002412764 0.003640664
14 H : 0.001046164 0.007678493 0.001132902
15 H : 0.001092871 0.006722210 -0.003415238
16 H : -0.004538028 -0.001479809 -0.004249373
17 H : -0.002568191 0.000857001 -0.003926231
18 H : -0.002981475 -0.002321857 0.000966284
19 H : 0.000779195 -0.000773178 0.009774839
20 H : 0.002073202 0.006479464 -0.000469854
21 H : 0.015790167 -0.010016344 0.000296710
22 H : 0.015174009 0.004883925 -0.003839499
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000789872 -0.0004383044 -0.0003362089
Norm of the Cartesian gradient ... 0.0686841995
RMS gradient ... 0.0084544405
MAX gradient ... 0.0254938971
-------
TIMINGS
-------
Total SCF gradient time .... 0.817 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.038 sec ( 4.6%)
RI-J Coulomb gradient .... 0.173 sec ( 21.1%)
XC gradient .... 0.561 sec ( 68.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 22
Number of internal coordinates .... 93
Current Energy .... -312.566205625 Eh
Current gradient norm .... 0.068684199 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 .... 0.967133542
Lowest eigenvalues of augmented Hessian:
-0.018978306 0.012306903 0.012857965 0.013117961 0.014103228
Length of the computed step .... 0.262909893
The final length of the internal step .... 0.262909893
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0272624859
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1224372548 RMS(Int)= 1.1281990805
Iter 5: RMS(Cart)= 0.0000000173 RMS(Int)= 0.0000000108
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0087690217 0.0001000000 NO
MAX gradient 0.0276132500 0.0003000000 NO
RMS step 0.0272624859 0.0020000000 NO
MAX step 0.0654325245 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0346 Max(Angles) 3.54
Max(Dihed) 3.56 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3464 -0.006902 0.0049 1.3513
2. B(C 2,C 1) 1.4661 -0.026218 0.0282 1.4943
3. B(C 3,C 2) 1.5096 -0.021677 0.0272 1.5368
4. B(C 4,C 3) 1.5165 -0.015262 0.0196 1.5361
5. B(C 5,C 4) 1.5093 -0.027613 0.0346 1.5440
6. B(C 6,C 5) 1.4885 -0.016989 0.0198 1.5083
7. B(C 7,C 6) 1.3293 -0.023673 0.0157 1.3450
8. B(H 8,C 0) 1.0841 -0.012224 0.0167 1.1008
9. B(H 9,C 0) 1.0843 -0.010554 0.0144 1.0987
10. B(H 10,C 1) 1.0822 -0.015919 0.0216 1.1039
11. B(H 11,C 2) 1.1007 -0.005675 0.0082 1.1090
12. B(H 12,C 2) 1.1243 0.004085 -0.0064 1.1179
13. B(H 13,C 3) 1.1106 -0.001479 0.0022 1.1128
14. B(H 14,C 3) 1.0957 -0.007063 0.0101 1.1058
15. B(H 15,C 4) 1.1088 -0.001896 0.0028 1.1117
16. B(H 16,C 4) 1.1087 -0.001883 0.0028 1.1115
17. B(H 17,C 5) 1.1105 -0.001644 0.0025 1.1130
18. B(H 18,C 5) 1.1100 -0.001281 0.0019 1.1119
19. B(H 19,C 6) 1.0973 -0.004503 0.0064 1.1038
20. B(H 20,C 7) 1.0784 -0.015851 0.0212 1.0997
21. B(H 21,C 7) 1.0826 -0.012310 0.0167 1.0994
22. A(C 1,C 0,H 9) 120.24 -0.002077 0.45 120.69
23. A(C 1,C 0,H 8) 115.35 -0.010724 1.74 117.09
24. A(H 8,C 0,H 9) 124.41 0.012801 -2.19 122.22
25. A(C 0,C 1,H 10) 119.32 0.004742 -0.56 118.76
26. A(C 0,C 1,C 2) 120.83 -0.015690 2.15 122.98
27. A(C 2,C 1,H 10) 119.85 0.010948 -1.59 118.26
28. A(C 3,C 2,H 11) 109.42 0.000548 -0.18 109.24
29. A(C 1,C 2,H 11) 109.42 -0.000065 -0.01 109.40
30. A(C 1,C 2,H 12) 108.36 -0.000638 0.36 108.72
31. A(C 1,C 2,C 3) 114.62 -0.000882 0.31 114.93
32. A(H 11,C 2,H 12) 107.83 0.002424 -0.90 106.92
33. A(C 3,C 2,H 12) 106.95 -0.001194 0.37 107.32
34. A(C 2,C 3,C 4) 107.79 -0.020669 3.54 111.33
35. A(H 13,C 3,H 14) 109.50 0.002734 -1.54 107.96
36. A(C 4,C 3,H 14) 111.94 0.001768 -0.81 111.13
37. A(C 2,C 3,H 14) 113.13 0.010248 -1.87 111.26
38. A(C 4,C 3,H 13) 106.53 0.002117 0.64 107.17
39. A(C 2,C 3,H 13) 107.66 0.003275 0.26 107.92
40. A(H 15,C 4,H 16) 107.23 0.001909 -0.88 106.34
41. A(C 5,C 4,H 16) 107.43 -0.002408 0.29 107.72
42. A(C 3,C 4,H 16) 112.55 0.008832 -1.34 111.21
43. A(C 5,C 4,H 15) 106.73 0.001345 0.39 107.12
44. A(C 3,C 4,H 15) 110.60 0.010514 -1.75 108.85
45. A(C 3,C 4,C 5) 112.00 -0.020014 3.26 115.27
46. A(C 6,C 5,H 18) 106.90 -0.002814 0.62 107.52
47. A(C 4,C 5,H 18) 105.78 -0.002858 1.34 107.13
48. A(C 6,C 5,H 17) 109.60 0.001850 -0.32 109.28
49. A(C 4,C 5,H 17) 112.53 0.010190 -1.88 110.64
50. A(C 4,C 5,C 6) 112.00 -0.015375 2.58 114.58
51. A(H 17,C 5,H 18) 109.80 0.008697 -2.27 107.53
52. A(C 5,C 6,C 7) 122.38 -0.009918 1.34 123.72
53. A(C 7,C 6,H 19) 122.04 0.010065 -1.43 120.60
54. A(C 5,C 6,H 19) 115.59 -0.000146 0.10 115.68
55. A(H 20,C 7,H 21) 125.16 0.014122 -2.39 122.77
56. A(C 6,C 7,H 21) 117.57 -0.008022 1.34 118.91
57. A(C 6,C 7,H 20) 117.27 -0.006100 1.05 118.32
58. D(H 10,C 1,C 0,H 9) -0.00 0.000400 -0.29 -0.29
59. D(H 10,C 1,C 0,H 8) -180.00 0.000273 -0.17 -180.17
60. D(C 2,C 1,C 0,H 8) -0.00 -0.000631 0.53 0.52
61. D(C 2,C 1,C 0,H 9) 180.00 -0.000504 0.40 180.40
62. D(C 3,C 2,C 1,C 0) 119.99 0.000934 -0.55 119.44
63. D(H 11,C 2,C 1,C 0) -3.34 0.000900 -0.53 -3.86
64. D(H 12,C 2,C 1,C 0) -120.66 -0.001603 0.36 -120.30
65. D(H 11,C 2,C 1,H 10) 176.66 -0.000009 0.17 176.84
66. D(C 3,C 2,C 1,H 10) -60.01 0.000025 0.14 -59.87
67. D(H 13,C 3,C 2,H 11) 57.88 -0.004182 1.96 59.84
68. D(C 4,C 3,C 2,H 12) 59.86 0.004481 -1.64 58.22
69. D(C 4,C 3,C 2,H 11) -56.68 0.001991 -0.68 -57.36
70. D(H 13,C 3,C 2,C 1) -65.45 -0.003887 1.90 -63.55
71. D(H 13,C 3,C 2,H 12) 174.42 -0.001692 1.00 175.42
72. D(C 4,C 3,C 2,C 1) 179.99 0.002286 -0.74 179.26
73. D(H 15,C 4,C 3,H 14) -173.87 0.000763 -1.48 -175.35
74. D(H 15,C 4,C 3,H 13) -54.21 0.006446 -3.41 -57.62
75. D(H 15,C 4,C 3,C 2) 61.10 0.001357 -1.09 60.01
76. D(C 5,C 4,C 3,H 14) -54.96 -0.003566 -0.03 -54.98
77. D(C 5,C 4,C 3,H 13) 64.71 0.002117 -1.96 62.75
78. D(C 5,C 4,C 3,C 2) -179.99 -0.002972 0.36 -179.62
79. D(H 17,C 5,C 4,H 15) 57.16 -0.000281 2.26 59.43
80. D(H 17,C 5,C 4,C 3) -64.01 -0.002191 2.22 -61.79
81. D(C 6,C 5,C 4,H 16) -64.09 -0.000188 1.69 -62.39
82. D(C 6,C 5,C 4,H 15) -178.83 -0.001891 2.38 -176.44
83. D(H 17,C 5,C 4,H 16) 171.90 0.001423 1.58 173.48
84. D(C 6,C 5,C 4,C 3) 60.00 -0.003802 2.33 62.33
85. D(H 19,C 6,C 5,C 4) -60.02 -0.001899 -0.80 -60.81
86. D(C 7,C 6,C 5,H 18) 4.56 0.009162 -3.56 0.99
87. D(C 7,C 6,C 5,H 17) -114.39 -0.000600 -1.04 -115.42
88. D(C 7,C 6,C 5,C 4) 119.99 -0.004061 -0.22 119.77
89. D(H 19,C 6,C 5,H 17) 65.61 0.001562 -1.62 64.00
90. D(H 21,C 7,C 6,H 19) 0.00 -0.001403 0.54 0.54
91. D(H 21,C 7,C 6,C 5) -180.00 0.000897 -0.08 -180.08
92. D(H 20,C 7,C 6,H 19) -180.00 -0.001370 0.51 -179.49
93. D(H 20,C 7,C 6,C 5) 0.00 0.000930 -0.11 -0.11
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.774 %)
Internal coordinates : 0.000 s ( 2.948 %)
B/P matrices and projection : 0.001 s (35.114 %)
Hessian update/contruction : 0.000 s (10.243 %)
Making the step : 0.001 s (30.656 %)
Converting the step to Cartesian: 0.000 s ( 3.685 %)
Storing new data : 0.000 s ( 1.105 %)
Checking convergence : 0.000 s ( 0.958 %)
Final printing : 0.000 s (14.480 %)
Total time : 0.003 s
Time for energy+gradient : 6.172 s
Time for complete geometry iter : 6.749 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.916208 -0.500743 1.199680
C 2.598745 -0.717566 1.407426
C 1.548603 0.300430 1.101032
C 0.505698 -0.137664 0.060748
C -0.541348 0.960963 -0.176440
C -1.641597 0.611811 -1.201804
C -2.507014 -0.562270 -0.817594
C -3.838430 -0.483247 -0.644248
H 4.204767 0.480927 0.793642
H 4.656103 -1.278889 1.432586
H 2.278376 -1.693681 1.811240
H 2.032756 1.238242 0.760576
H 0.997580 0.542098 2.043188
H 1.034263 -0.300155 -0.904927
H 0.025237 -1.090344 0.351139
H -0.025998 1.873649 -0.546846
H -1.043197 1.248929 0.772632
H -1.198078 0.428965 -2.206121
H -2.303583 1.501284 -1.285557
H -1.979947 -1.523763 -0.690745
H -4.326316 0.491651 -0.788423
H -4.392828 -1.390630 -0.365088
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.400561 -0.946267 2.267066
1 C 6.0000 0 12.011 4.910916 -1.356002 2.659650
2 C 6.0000 0 12.011 2.926435 0.567730 2.080648
3 C 6.0000 0 12.011 0.955631 -0.260148 0.114798
4 C 6.0000 0 12.011 -1.022999 1.815956 -0.333423
5 C 6.0000 0 12.011 -3.102168 1.156155 -2.271081
6 C 6.0000 0 12.011 -4.737570 -1.062537 -1.545028
7 C 6.0000 0 12.011 -7.253582 -0.913204 -1.217453
8 H 1.0000 0 1.008 7.945858 0.908821 1.499766
9 H 1.0000 0 1.008 8.798760 -2.416750 2.707196
10 H 1.0000 0 1.008 4.305508 -3.200593 3.422748
11 H 1.0000 0 1.008 3.841352 2.339938 1.437280
12 H 1.0000 0 1.008 1.885152 1.024417 3.861065
13 H 1.0000 0 1.008 1.954475 -0.567210 -1.710064
14 H 1.0000 0 1.008 0.047690 -2.060452 0.663557
15 H 1.0000 0 1.008 -0.049129 3.540684 -1.033389
16 H 1.0000 0 1.008 -1.971357 2.360134 1.460062
17 H 1.0000 0 1.008 -2.264039 0.810626 -4.168964
18 H 1.0000 0 1.008 -4.353141 2.837016 -2.429351
19 H 1.0000 0 1.008 -3.741557 -2.879495 -1.305319
20 H 1.0000 0 1.008 -8.175553 0.929086 -1.489903
21 H 1.0000 0 1.008 -8.301243 -2.627909 -0.689916
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.351251418684 0.00000000 0.00000000
C 2 1 0 1.494319510423 122.98006527 0.00000000
C 3 2 1 1.536803729273 114.92911761 119.43878590
C 4 3 2 1.536081160907 111.29735292 179.24449318
C 5 4 3 1.543964671433 115.24876756 180.38346859
C 6 5 4 1.508320897155 114.56534081 62.30690667
C 7 6 5 1.344976818734 123.71573011 119.78427012
H 1 2 3 1.100821809306 117.08918821 0.52691144
H 1 2 3 1.098727532723 120.68644149 180.39917636
H 2 1 3 1.103858238391 118.75746940 179.30384898
H 3 2 1 1.108966214771 109.40482057 356.14046046
H 3 2 1 1.117894440959 108.71509615 239.70323464
H 4 3 2 1.112794787128 107.86105510 296.46276821
H 4 3 2 1.105788961984 111.26555485 54.70390954
H 5 4 3 1.111658043414 108.82350481 60.04896124
H 5 4 3 1.111536998606 111.17399814 303.27103060
H 6 5 4 1.113010971922 110.63662783 298.21062954
H 6 5 4 1.111936463067 107.06020337 181.36026992
H 7 6 5 1.103793065829 115.68038113 299.19134961
H 8 7 6 1.099656491399 118.31956245 359.89081543
H 8 7 6 1.099377826214 118.90980829 179.92109595
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.553495119386 0.00000000 0.00000000
C 2 1 0 2.823854631274 122.98006527 0.00000000
C 3 2 1 2.904138169914 114.92911761 119.43878590
C 4 3 2 2.902772713590 111.29735292 179.24449318
C 5 4 3 2.917670389458 115.24876756 180.38346859
C 6 5 4 2.850313417693 114.56534081 62.30690667
C 7 6 5 2.541637843880 123.71573011 119.78427012
H 1 2 3 2.080251741835 117.08918821 0.52691144
H 1 2 3 2.076294132646 120.68644149 180.39917636
H 2 1 3 2.085989761232 118.75746940 179.30384898
H 3 2 1 2.095642437689 109.40482057 356.14046046
H 3 2 1 2.112514340045 108.71509615 239.70323464
H 4 3 2 2.102877390927 107.86105510 296.46276821
H 4 3 2 2.089638300064 111.26555485 54.70390954
H 5 4 3 2.100729256624 108.82350481 60.04896124
H 5 4 3 2.100500515087 111.17399814 303.27103060
H 6 5 4 2.103285920983 110.63662783 298.21062954
H 6 5 4 2.101255393518 107.06020337 181.36026992
H 7 6 5 2.085866602939 115.68038113 299.19134961
H 8 7 6 2.078049610133 118.31956245 359.89081543
H 8 7 6 2.077523009250 118.90980829 179.92109595
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3591
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8998
la=0 lb=0: 1244 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 397 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 197 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.11
MB left = 4087.89
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.657618031623 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.345e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 93094
Total number of batches ... 1467
Average number of points per batch ... 63
Average number of grid points per atom ... 4232
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5570869615555125 0.00e+00 9.32e-04 3.72e-03 1.38e-02 0.700 0.3
2 -312.5581068218801306 -1.02e-03 8.41e-04 3.37e-03 1.06e-02 0.700 0.3
***Turning on AO-DIIS***
3 -312.5588673956527259 -7.61e-04 6.43e-04 2.52e-03 7.64e-03 0.700 0.1
4 -312.5594004989126802 -5.33e-04 1.57e-03 6.16e-03 5.41e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -312.5606471382506584 -1.25e-03 7.39e-05 5.88e-04 4.66e-04 0.4
*** Restarting incremental Fock matrix formation ***
6 -312.5606482903107803 -1.15e-06 6.29e-05 5.97e-04 6.14e-05 0.1
7 -312.5606480409349501 2.49e-07 3.33e-05 3.65e-04 1.08e-04 0.2
8 -312.5606486891875306 -6.48e-07 1.83e-05 2.48e-04 5.16e-05 0.2
9 -312.5606485786659618 1.11e-07 1.33e-05 1.75e-04 1.12e-04 0.3
10 -312.5606487117835854 -1.33e-07 1.65e-06 1.72e-05 1.58e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56064871079803 Eh -8505.20765 eV
Components:
Nuclear Repulsion : 341.65761803162280 Eh 9296.97644 eV
Electronic Energy : -654.21826674242084 Eh -17802.18408 eV
One Electron Energy: -1096.28915310675529 Eh -29831.54446 eV
Two Electron Energy: 442.07088636433446 Eh 12029.36038 eV
Virial components:
Potential Energy : -621.21924352593157 Eh -16904.23501 eV
Kinetic Energy : 308.65859481513354 Eh 8399.02736 eV
Virial Ratio : 2.01264197388704
DFT components:
N(Alpha) : 30.999970330251 electrons
N(Beta) : 30.999970330251 electrons
N(Total) : 61.999940660503 electrons
E(X) : -45.988521867985 Eh
E(C) : -2.008372620789 Eh
E(XC) : -47.996894488775 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3312e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7220e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6465e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.6605e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5789e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.1652e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 3.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016885020
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.577533730564
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000363101 -0.000052436 0.000063388
2 C : 0.000213561 -0.000126339 0.000160618
3 C : 0.000115748 0.000079350 0.000166684
4 C : 0.000075086 -0.000035847 -0.000024829
5 C : -0.000000807 0.000261901 -0.000033163
6 C : -0.000113338 0.000137929 -0.000216003
7 C : -0.000287511 -0.000145841 -0.000109395
8 C : -0.000393349 -0.000117566 -0.000009189
9 H : 0.000090833 -0.000006955 0.000009580
10 H : 0.000060829 -0.000021482 0.000006186
11 H : 0.000054601 -0.000049776 0.000047233
12 H : 0.000047357 0.000019131 0.000031872
13 H : 0.000016279 0.000009962 0.000076901
14 H : 0.000035076 -0.000007889 -0.000048204
15 H : 0.000028115 -0.000040050 0.000021352
16 H : -0.000005340 0.000084121 -0.000031834
17 H : -0.000011299 0.000071211 0.000026494
18 H : -0.000015128 0.000024318 -0.000084197
19 H : -0.000031623 0.000038380 -0.000037414
20 H : -0.000093110 -0.000073533 -0.000029632
21 H : -0.000085663 -0.000018100 0.000003347
22 H : -0.000063418 -0.000030489 0.000010205
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 ... 0.0008965940
RMS gradient ... 0.0001103631
MAX gradient ... 0.0003933487
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.014749670 0.002677472 -0.002099552
2 C : -0.011872846 -0.000868524 0.002978295
3 C : 0.007673002 0.003274121 -0.006034578
4 C : -0.002597425 -0.012146092 0.005624678
5 C : 0.002473423 0.003148786 0.004927272
6 C : 0.005076063 -0.000854825 -0.005734555
7 C : -0.004201929 -0.005359372 0.003206547
8 C : -0.011098004 0.005103644 -0.000469698
9 H : -0.007864456 0.001110779 0.000322721
10 H : -0.004081800 -0.002536061 0.001149425
11 H : 0.002696257 0.000671462 -0.000405634
12 H : -0.000019595 -0.001574559 -0.000424008
13 H : -0.001286261 -0.001228517 0.000911462
14 H : 0.000804934 0.005079146 -0.000313630
15 H : 0.000138452 0.002482741 -0.001596070
16 H : -0.001106480 -0.000532640 -0.001988339
17 H : -0.001509912 0.001159080 -0.001797907
18 H : -0.002057863 -0.000326694 -0.000239483
19 H : -0.000968127 0.000097984 0.004055905
20 H : 0.001848565 0.002333457 -0.000661843
21 H : 0.006795605 0.001450162 -0.001324467
22 H : 0.006408726 -0.003161551 -0.000086543
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000203422 -0.0004581665 -0.0002480745
Norm of the Cartesian gradient ... 0.0354875943
RMS gradient ... 0.0043682209
MAX gradient ... 0.0147496701
-------
TIMINGS
-------
Total SCF gradient time .... 0.788 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.035 sec ( 4.4%)
RI-J Coulomb gradient .... 0.170 sec ( 21.6%)
XC gradient .... 0.543 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.577533731 Eh
Current gradient norm .... 0.035487594 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 .... 0.985741287
Lowest eigenvalues of augmented Hessian:
-0.003213824 0.012313641 0.012861290 0.013050898 0.014058327
Length of the computed step .... 0.170701979
The final length of the internal step .... 0.170701979
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0177009707
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0474126192 RMS(Int)= 0.0177572322
Iter 5: RMS(Cart)= 0.0000000103 RMS(Int)= 0.0000000090
done
Storing new coordinates .... done
The predicted energy change is .... -0.001653736
Previously predicted energy change .... -0.010145059
Actually observed energy change .... -0.011328106
Ratio of predicted to observed change .... 1.116613143
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0113281060 0.0000050000 NO
RMS gradient 0.0025868542 0.0001000000 NO
MAX gradient 0.0097066637 0.0003000000 NO
RMS step 0.0177009707 0.0020000000 NO
MAX step 0.0526778081 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0093 Max(Angles) 2.40
Max(Dihed) 3.02 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,C 0) 1.3513 0.003040 -0.0023 1.3489
2. B(C 2,C 1) 1.4943 -0.004804 0.0093 1.5036
3. B(C 3,C 2) 1.5368 -0.002014 0.0057 1.5425
4. B(C 4,C 3) 1.5361 0.001066 -0.0001 1.5359
5. B(C 5,C 4) 1.5440 -0.000298 0.0035 1.5474
6. B(C 6,C 5) 1.5083 0.000042 0.0016 1.5100
7. B(C 7,C 6) 1.3450 -0.002125 0.0033 1.3483
8. B(H 8,C 0) 1.1008 -0.001185 0.0036 1.1044
9. B(H 9,C 0) 1.0987 -0.000711 0.0025 1.1012
10. B(H 10,C 1) 1.1039 -0.001528 0.0046 1.1084
11. B(H 11,C 2) 1.1090 -0.001208 0.0030 1.1120
12. B(H 12,C 2) 1.1179 0.001135 -0.0029 1.1150
13. B(H 13,C 3) 1.1128 -0.000087 0.0004 1.1132
14. B(H 14,C 3) 1.1058 -0.002619 0.0058 1.1116
15. B(H 15,C 4) 1.1117 -0.000289 0.0008 1.1125
16. B(H 16,C 4) 1.1115 -0.000552 0.0013 1.1129
17. B(H 17,C 5) 1.1130 -0.000553 0.0013 1.1143
18. B(H 18,C 5) 1.1119 0.000350 -0.0005 1.1114
19. B(H 19,C 6) 1.1038 -0.001225 0.0029 1.1067
20. B(H 20,C 7) 1.0997 -0.001559 0.0046 1.1042
21. B(H 21,C 7) 1.0994 -0.000640 0.0026 1.1019
22. A(C 1,C 0,H 9) 120.69 -0.001304 0.43 121.11
23. A(C 1,C 0,H 8) 117.09 -0.007523 1.77 118.86
24. A(H 8,C 0,H 9) 122.22 0.008827 -2.20 120.03
25. A(C 0,C 1,H 10) 118.76 0.001117 -0.17 118.59
26. A(C 0,C 1,C 2) 122.98 -0.007152 1.49 124.47
27. A(C 2,C 1,H 10) 118.26 0.006036 -1.32 116.94
28. A(C 3,C 2,H 11) 109.24 -0.000861 0.05 109.29
29. A(C 1,C 2,H 11) 109.40 -0.000987 0.10 109.50
30. A(C 1,C 2,H 12) 108.72 -0.001130 0.39 109.10
31. A(C 1,C 2,C 3) 114.93 0.003228 -0.58 114.35
32. A(H 11,C 2,H 12) 106.92 0.001373 -0.48 106.44
33. A(C 3,C 2,H 12) 107.32 -0.001711 0.53 107.84
34. A(C 2,C 3,C 4) 111.30 -0.004019 1.32 112.61
35. A(H 13,C 3,H 14) 107.97 0.001638 -1.07 106.89
36. A(C 4,C 3,H 14) 111.13 0.000316 -0.60 110.54
37. A(C 2,C 3,H 14) 111.27 0.003114 -1.30 109.97
38. A(C 4,C 3,H 13) 107.11 -0.000968 1.17 108.28
39. A(C 2,C 3,H 13) 107.86 -0.000075 0.65 108.51
40. A(H 15,C 4,H 16) 106.33 0.000575 -0.11 106.22
41. A(C 5,C 4,H 16) 107.69 -0.002453 0.45 108.14
42. A(C 3,C 4,H 16) 111.17 0.002258 -0.90 110.27
43. A(C 5,C 4,H 15) 107.14 -0.001395 0.67 107.82
44. A(C 3,C 4,H 15) 108.82 0.000992 -0.33 108.49
45. A(C 3,C 4,C 5) 115.25 -0.000053 0.26 115.51
46. A(C 6,C 5,H 18) 107.47 -0.003010 1.07 108.54
47. A(C 4,C 5,H 18) 107.06 -0.001963 1.20 108.26
48. A(C 6,C 5,H 17) 109.31 -0.000967 -0.18 109.12
49. A(C 4,C 5,H 17) 110.64 0.003227 -1.34 109.30
50. A(C 4,C 5,C 6) 114.57 -0.000740 0.34 114.90
51. A(H 17,C 5,H 18) 107.50 0.003558 -1.01 106.49
52. A(C 5,C 6,C 7) 123.72 -0.004143 0.85 124.57
53. A(C 7,C 6,H 19) 120.60 0.004984 -1.08 119.52
54. A(C 5,C 6,H 19) 115.68 -0.000837 0.23 115.91
55. A(H 20,C 7,H 21) 122.77 0.009707 -2.40 120.37
56. A(C 6,C 7,H 21) 118.91 -0.005082 1.26 120.17
57. A(C 6,C 7,H 20) 118.32 -0.004624 1.14 119.46
58. D(H 10,C 1,C 0,H 9) -0.30 0.000247 -0.32 -0.62
59. D(H 10,C 1,C 0,H 8) 179.83 0.000085 -0.04 179.79
60. D(C 2,C 1,C 0,H 8) 0.53 -0.000056 -0.02 0.50
61. D(C 2,C 1,C 0,H 9) -179.60 0.000106 -0.31 -179.91
62. D(C 3,C 2,C 1,C 0) 119.44 0.000433 -0.36 119.08
63. D(H 11,C 2,C 1,C 0) -3.86 0.000002 -0.09 -3.94
64. D(H 12,C 2,C 1,C 0) -120.30 -0.000458 0.22 -120.08
65. D(H 11,C 2,C 1,H 10) 176.83 -0.000107 -0.07 176.76
66. D(C 3,C 2,C 1,H 10) -59.87 0.000325 -0.35 -60.22
67. D(H 13,C 3,C 2,H 11) 59.85 -0.001831 1.69 61.54
68. D(C 4,C 3,C 2,H 12) 58.21 0.001906 -0.96 57.26
69. D(C 4,C 3,C 2,H 11) -57.37 0.001649 -0.70 -58.07
70. D(H 13,C 3,C 2,C 1) -63.54 -0.002190 1.94 -61.59
71. D(H 13,C 3,C 2,H 12) 175.43 -0.001574 1.43 176.86
72. D(C 4,C 3,C 2,C 1) 179.24 0.001291 -0.45 178.80
73. D(H 15,C 4,C 3,H 14) -175.34 0.000886 -2.11 -177.45
74. D(H 15,C 4,C 3,H 13) -57.62 0.002455 -3.02 -60.64
75. D(H 15,C 4,C 3,C 2) 60.05 -0.000436 -0.99 59.05
76. D(C 5,C 4,C 3,H 14) -55.00 -0.000214 -1.32 -56.33
77. D(C 5,C 4,C 3,H 13) 62.71 0.001355 -2.23 60.48
78. D(C 5,C 4,C 3,C 2) -179.62 -0.001536 -0.21 -179.83
79. D(H 17,C 5,C 4,H 15) 59.46 -0.000249 1.49 60.96
80. D(H 17,C 5,C 4,C 3) -61.79 -0.000456 1.29 -60.50
81. D(C 6,C 5,C 4,H 16) -62.42 -0.000698 0.88 -61.53
82. D(C 6,C 5,C 4,H 15) -176.44 0.000494 0.47 -175.97
83. D(H 17,C 5,C 4,H 16) 173.49 -0.001442 1.91 175.40
84. D(C 6,C 5,C 4,C 3) 62.31 0.000288 0.26 62.57
85. D(H 19,C 6,C 5,C 4) -60.81 -0.001534 -0.05 -60.86
86. D(C 7,C 6,C 5,H 18) 0.96 0.003042 -2.65 -1.68
87. D(C 7,C 6,C 5,H 17) -115.41 0.000989 -1.96 -117.38
88. D(C 7,C 6,C 5,C 4) 119.78 -0.001971 -0.33 119.45
89. D(H 19,C 6,C 5,H 17) 63.99 0.001426 -1.69 62.30
90. D(H 21,C 7,C 6,H 19) 0.54 -0.000085 -0.35 0.19
91. D(H 21,C 7,C 6,C 5) 179.92 0.000336 -0.05 179.87
92. D(H 20,C 7,C 6,H 19) -179.49 -0.000189 -0.19 -179.68
93. D(H 20,C 7,C 6,C 5) -0.11 0.000233 0.11 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.645 %)
Internal coordinates : 0.000 s ( 0.873 %)
B/P matrices and projection : 0.001 s (36.153 %)
Hessian update/contruction : 0.000 s (11.077 %)
Making the step : 0.001 s (31.259 %)
Converting the step to Cartesian: 0.000 s ( 3.225 %)
Storing new data : 0.000 s ( 0.948 %)
Checking convergence : 0.000 s ( 1.214 %)
Final printing : 0.000 s (14.605 %)
Total time : 0.003 s
Time for energy+gradient : 6.264 s
Time for complete geometry iter : 6.852 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.928714 -0.539835 1.190807
C 2.606923 -0.707872 1.401022
C 1.560320 0.332307 1.112064
C 0.507337 -0.097391 0.070029
C -0.557625 0.982674 -0.171659
C -1.652507 0.619792 -1.203197
C -2.511165 -0.564343 -0.828306
C -3.847179 -0.515731 -0.653709
H 4.285906 0.423897 0.786700
H 4.647950 -1.341264 1.421326
H 2.253013 -1.678168 1.803418
H 2.052514 1.269640 0.771969
H 1.023755 0.582462 2.056892
H 1.027164 -0.294791 -0.894294
H 0.031239 -1.052147 0.382158
H -0.048889 1.906328 -0.526106
H -1.058397 1.251518 0.785119
H -1.177360 0.427879 -2.192702
H -2.311224 1.505023 -1.336087
H -1.979035 -1.526159 -0.699997
H -4.377800 0.443381 -0.787392
H -4.403654 -1.427202 -0.381958
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.424194 -1.020141 2.250299
1 C 6.0000 0 12.011 4.926370 -1.337684 2.647549
2 C 6.0000 0 12.011 2.948578 0.627968 2.101497
3 C 6.0000 0 12.011 0.958728 -0.184043 0.132336
4 C 6.0000 0 12.011 -1.053758 1.856984 -0.324389
5 C 6.0000 0 12.011 -3.122786 1.171237 -2.273713
6 C 6.0000 0 12.011 -4.745415 -1.066454 -1.565272
7 C 6.0000 0 12.011 -7.270114 -0.974590 -1.235331
8 H 1.0000 0 1.008 8.099189 0.801050 1.486647
9 H 1.0000 0 1.008 8.783352 -2.534621 2.685917
10 H 1.0000 0 1.008 4.257577 -3.171278 3.407967
11 H 1.0000 0 1.008 3.878689 2.399272 1.458810
12 H 1.0000 0 1.008 1.934617 1.100693 3.886962
13 H 1.0000 0 1.008 1.941059 -0.557073 -1.689972
14 H 1.0000 0 1.008 0.059034 -1.988270 0.722174
15 H 1.0000 0 1.008 -0.092386 3.602438 -0.994197
16 H 1.0000 0 1.008 -2.000080 2.365026 1.483659
17 H 1.0000 0 1.008 -2.224888 0.808575 -4.143606
18 H 1.0000 0 1.008 -4.367581 2.844081 -2.524839
19 H 1.0000 0 1.008 -3.739834 -2.884022 -1.322802
20 H 1.0000 0 1.008 -8.272843 0.837869 -1.487955
21 H 1.0000 0 1.008 -8.321701 -2.697021 -0.721795
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.348910678397 0.00000000 0.00000000
C 2 1 0 1.503610697053 124.46753690 0.00000000
C 3 2 1 1.542481868114 114.34810986 119.07672070
C 4 3 2 1.535935257522 112.56540078 178.77925878
C 5 4 3 1.547424184594 115.50450520 180.20825814
C 6 5 4 1.509970713185 114.88211431 62.55236051
C 7 6 5 1.348250337360 124.56729182 119.47995019
H 1 2 3 1.104386371820 118.85918799 0.50328811
H 1 2 3 1.101238593313 121.11150093 180.09432975
H 2 1 3 1.108444155426 118.58664178 179.28697289
H 3 2 1 1.111986203383 109.50046130 356.05633249
H 3 2 1 1.114979224329 109.10657311 239.92296143
H 4 3 2 1.113151801774 108.41186911 298.42431551
H 4 3 2 1.111598997048 109.99627485 55.00473327
H 5 4 3 1.112467191819 108.47582155 59.09548359
H 5 4 3 1.112867136906 110.27913250 303.16989253
H 6 5 4 1.114322761297 109.30729294 299.49619768
H 6 5 4 1.111396443467 108.19685366 183.92563822
H 7 6 5 1.106668894985 115.90729166 299.15437433
H 8 7 6 1.104230966498 119.45979848 0.00000000
H 8 7 6 1.101949799924 120.16692135 179.86355768
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.549071761292 0.00000000 0.00000000
C 2 1 0 2.841412429465 124.46753690 0.00000000
C 3 2 1 2.914868297274 114.34810986 119.07672070
C 4 3 2 2.902496996150 112.56540078 178.77925878
C 5 4 3 2.924207921890 115.50450520 180.20825814
C 6 5 4 2.853431118162 114.88211431 62.55236051
C 7 6 5 2.547823897577 124.56729182 119.47995019
H 1 2 3 2.086987788775 118.85918799 0.50328811
H 1 2 3 2.081039349466 121.11150093 180.09432975
H 2 1 3 2.094655888501 118.58664178 179.28697289
H 3 2 1 2.101349389094 109.50046130 356.05633249
H 3 2 1 2.107005378993 109.10657311 239.92296143
H 4 3 2 2.103552050834 108.41186911 298.42431551
H 4 3 2 2.100617675162 109.99627485 55.00473327
H 5 4 3 2.102258325509 108.47582155 59.09548359
H 5 4 3 2.103014112194 110.27913250 303.16989253
H 6 5 4 2.105764843646 109.30729294 299.49619768
H 6 5 4 2.100234904366 108.19685366 183.92563822
H 7 6 5 2.091301132451 115.90729166 299.15437433
H 8 7 6 2.086694115276 119.45979848 0.00000000
H 8 7 6 2.082383335185 120.16692135 179.86355768
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3582
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8959
la=0 lb=0: 1240 shell pairs
la=1 lb=0: 1370 shell pairs
la=1 lb=1: 395 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 196 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 340.404468026492 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.368e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 93130
Total number of batches ... 1466
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5615365175896727 0.00e+00 4.38e-04 4.21e-03 1.69e-02 0.700 0.1
2 -312.5619548335151308 -4.18e-04 3.97e-04 3.73e-03 1.30e-02 0.700 0.1
***Turning on AO-DIIS***
3 -312.5622696476286251 -3.15e-04 3.06e-04 2.78e-03 9.36e-03 0.700 0.2
4 -312.5624915087692557 -2.22e-04 7.46e-04 6.64e-03 6.63e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -312.5630112089724548 -5.20e-04 2.58e-05 1.38e-04 8.15e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -312.5630113600059872 -1.51e-07 2.01e-05 1.72e-04 2.08e-05 0.1
7 -312.5630113477679402 1.22e-08 9.80e-06 9.20e-05 2.30e-05 0.1
8 -312.5630114027387094 -5.50e-08 5.52e-06 6.85e-05 1.27e-05 0.1
9 -312.5630113970506159 5.69e-09 3.56e-06 4.81e-05 2.57e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56301140744250 Eh -8505.27194 eV
Components:
Nuclear Repulsion : 340.40446802649245 Eh 9262.87649 eV
Electronic Energy : -652.96747943393495 Eh -17768.14843 eV
One Electron Energy: -1093.79730774114705 Eh -29763.73790 eV
Two Electron Energy: 440.82982830721210 Eh 11995.58947 eV
Virial components:
Potential Energy : -621.13580797922168 Eh -16901.96461 eV
Kinetic Energy : 308.57279657177918 Eh 8396.69267 eV
Virial Ratio : 2.01293119445393
DFT components:
N(Alpha) : 30.999973941971 electrons
N(Beta) : 30.999973941971 electrons
N(Total) : 61.999947883942 electrons
E(X) : -45.968494001296 Eh
E(C) : -2.006515797459 Eh
E(XC) : -47.975009798755 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.6881e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8087e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5576e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.1493e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5724e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4110e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016794485
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.579805892672
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000362984 -0.000062647 0.000060714
2 C : 0.000210219 -0.000126059 0.000157578
3 C : 0.000112723 0.000082796 0.000167049
4 C : 0.000074697 -0.000028605 -0.000020264
5 C : -0.000004468 0.000262618 -0.000031508
6 C : -0.000108851 0.000136794 -0.000215938
7 C : -0.000284188 -0.000148214 -0.000111005
8 C : -0.000390146 -0.000124937 -0.000009095
9 H : 0.000089271 -0.000007953 0.000007362
10 H : 0.000059956 -0.000022610 0.000005624
11 H : 0.000054525 -0.000049908 0.000047046
12 H : 0.000046635 0.000021987 0.000031463
13 H : 0.000016347 0.000012338 0.000077017
14 H : 0.000036000 -0.000006050 -0.000047931
15 H : 0.000028685 -0.000035878 0.000023206
16 H : -0.000006314 0.000084058 -0.000030444
17 H : -0.000012424 0.000071321 0.000026757
18 H : -0.000015148 0.000024411 -0.000083015
19 H : -0.000030692 0.000040258 -0.000038389
20 H : -0.000092584 -0.000074540 -0.000029975
21 H : -0.000084930 -0.000018384 0.000003754
22 H : -0.000062296 -0.000030796 0.000009993
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 ... 0.0008933807
RMS gradient ... 0.0001099676
MAX gradient ... 0.0003901460
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.008797054 -0.000256954 -0.000861474
2 C : -0.004068864 0.000055436 0.001406891
3 C : 0.002592424 0.001994407 -0.000544432
4 C : -0.000972851 -0.004323163 0.002232172
5 C : 0.001739206 0.001657202 0.001716177
6 C : 0.001658284 0.000688838 -0.003225718
7 C : -0.000800224 -0.003353000 0.001206690
8 C : -0.009073289 0.001399165 0.000329464
9 H : -0.004013805 0.002278857 -0.000438920
10 H : -0.001696416 -0.002072252 0.001044606
11 H : 0.000990343 -0.001414331 0.000454495
12 H : 0.000212126 -0.000037624 -0.000520022
13 H : -0.000371672 -0.000345161 -0.000231368
14 H : 0.000435227 0.002762089 -0.000537052
15 H : -0.000656725 -0.000053712 -0.000442106
16 H : 0.000151006 -0.000307500 -0.001028145
17 H : -0.001067706 0.000658913 -0.000634522
18 H : -0.001034909 0.000360913 -0.000352056
19 H : -0.000462532 0.000190002 0.001355495
20 H : 0.001568892 0.000231577 -0.000157854
21 H : 0.003101026 0.002697694 -0.001024503
22 H : 0.002973405 -0.002811397 0.000252182
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000433611 -0.0005679685 -0.0001600856
Norm of the Cartesian gradient ... 0.0184008565
RMS gradient ... 0.0022649889
MAX gradient ... 0.0090732890
-------
TIMINGS
-------
Total SCF gradient time .... 0.864 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.040 sec ( 4.6%)
RI-J Coulomb gradient .... 0.178 sec ( 20.6%)
XC gradient .... 0.597 sec ( 69.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.579805893 Eh
Current gradient norm .... 0.018400856 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 .... 0.983000541
Lowest eigenvalues of augmented Hessian:
-0.001542767 0.011897747 0.012827953 0.012919639 0.013817244
Length of the computed step .... 0.186777780
The final length of the internal step .... 0.186777780
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0193679535
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0437652448 RMS(Int)= 0.9167108235
Iter 5: RMS(Cart)= 0.0000000074 RMS(Int)= 0.0000000066
done
Storing new coordinates .... done
The predicted energy change is .... -0.000798294
Previously predicted energy change .... -0.001653736
Actually observed energy change .... -0.002272162
Ratio of predicted to observed change .... 1.373956905
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0022721621 0.0000050000 NO
RMS gradient 0.0014795816 0.0001000000 NO
MAX gradient 0.0056429550 0.0003000000 NO
RMS step 0.0193679535 0.0020000000 NO
MAX step 0.0594243002 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0038 Max(Angles) 2.43
Max(Dihed) 3.40 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3489 0.003068 -0.0038 1.3451
2. B(C 2,C 1) 1.5036 0.001286 0.0021 1.5057
3. B(C 3,C 2) 1.5425 0.001922 -0.0007 1.5418
4. B(C 4,C 3) 1.5359 0.002101 -0.0031 1.5328
5. B(C 5,C 4) 1.5474 0.002669 -0.0022 1.5453
6. B(C 6,C 5) 1.5100 0.002874 -0.0038 1.5061
7. B(C 7,C 6) 1.3483 0.002966 -0.0013 1.3470
8. B(H 8,C 0) 1.1044 0.000856 0.0001 1.1045
9. B(H 9,C 0) 1.1012 0.000618 0.0003 1.1015
10. B(H 10,C 1) 1.1084 0.001083 0.0003 1.1087
11. B(H 11,C 2) 1.1120 0.000223 0.0008 1.1128
12. B(H 12,C 2) 1.1150 -0.000098 -0.0009 1.1141
13. B(H 13,C 3) 1.1132 0.000179 -0.0002 1.1129
14. B(H 14,C 3) 1.1116 0.000203 0.0016 1.1132
15. B(H 15,C 4) 1.1125 0.000141 0.0000 1.1125
16. B(H 16,C 4) 1.1129 0.000095 0.0003 1.1131
17. B(H 17,C 5) 1.1143 -0.000194 0.0010 1.1153
18. B(H 18,C 5) 1.1114 0.000264 -0.0007 1.1107
19. B(H 19,C 6) 1.1067 0.000536 -0.0002 1.1065
20. B(H 20,C 7) 1.1042 0.000975 0.0005 1.1047
21. B(H 21,C 7) 1.1019 0.000890 -0.0001 1.1018
22. A(C 1,C 0,H 9) 121.11 -0.000716 0.42 121.53
23. A(C 1,C 0,H 8) 118.86 -0.004398 1.80 120.66
24. A(H 8,C 0,H 9) 120.03 0.005113 -2.22 117.81
25. A(C 0,C 1,H 10) 118.59 -0.000170 0.01 118.60
26. A(C 0,C 1,C 2) 124.47 -0.002633 1.15 125.62
27. A(C 2,C 1,H 10) 116.94 0.002803 -1.17 115.78
28. A(C 3,C 2,H 11) 109.29 -0.000907 0.24 109.53
29. A(C 1,C 2,H 11) 109.50 -0.000762 0.18 109.68
30. A(C 1,C 2,H 12) 109.11 -0.000579 0.24 109.34
31. A(C 1,C 2,C 3) 114.35 0.002636 -0.82 113.53
32. A(H 11,C 2,H 12) 106.44 0.000604 -0.29 106.15
33. A(C 3,C 2,H 12) 107.85 -0.001115 0.49 108.34
34. A(C 2,C 3,C 4) 112.57 -0.000062 0.67 113.24
35. A(H 13,C 3,H 14) 106.91 0.000961 -0.94 105.98
36. A(C 4,C 3,H 14) 110.56 -0.000284 -0.41 110.15
37. A(C 2,C 3,H 14) 110.00 0.000914 -1.07 108.93
38. A(C 4,C 3,H 13) 108.19 -0.001163 1.22 109.41
39. A(C 2,C 3,H 13) 108.41 -0.000352 0.55 108.97
40. A(H 15,C 4,H 16) 106.21 0.000405 -0.08 106.13
41. A(C 5,C 4,H 16) 108.14 -0.001747 0.57 108.72
42. A(C 3,C 4,H 16) 110.28 0.000673 -0.74 109.54
43. A(C 5,C 4,H 15) 107.81 -0.000756 0.53 108.34
44. A(C 3,C 4,H 15) 108.48 -0.000713 0.02 108.49
45. A(C 3,C 4,C 5) 115.50 0.002008 -0.26 115.24
46. A(C 6,C 5,H 18) 108.50 -0.001253 0.85 109.35
47. A(C 4,C 5,H 18) 108.20 -0.000936 0.95 109.14
48. A(C 6,C 5,H 17) 109.14 -0.000564 -0.16 108.98
49. A(C 4,C 5,H 17) 109.31 0.000927 -1.04 108.27
50. A(C 4,C 5,C 6) 114.88 0.000802 -0.00 114.88
51. A(H 17,C 5,H 18) 106.48 0.001040 -0.61 105.87
52. A(C 5,C 6,C 7) 124.57 -0.001366 0.62 125.19
53. A(C 7,C 6,H 19) 119.52 0.002246 -0.94 118.58
54. A(C 5,C 6,H 19) 115.91 -0.000880 0.32 116.23
55. A(H 20,C 7,H 21) 120.37 0.005643 -2.43 117.94
56. A(C 6,C 7,H 21) 120.17 -0.002693 1.21 121.38
57. A(C 6,C 7,H 20) 119.46 -0.002950 1.22 120.68
58. D(H 10,C 1,C 0,H 9) -0.62 -0.000022 -0.03 -0.65
59. D(H 10,C 1,C 0,H 8) 179.79 0.000027 -0.10 179.69
60. D(C 2,C 1,C 0,H 8) 0.50 -0.000045 0.15 0.66
61. D(C 2,C 1,C 0,H 9) -179.91 -0.000094 0.22 -179.69
62. D(C 3,C 2,C 1,C 0) 119.08 0.000096 -0.29 118.78
63. D(H 11,C 2,C 1,C 0) -3.94 -0.000017 -0.15 -4.09
64. D(H 12,C 2,C 1,C 0) -120.08 0.000011 -0.03 -120.10
65. D(H 11,C 2,C 1,H 10) 176.76 -0.000069 0.10 176.86
66. D(C 3,C 2,C 1,H 10) -60.22 0.000044 -0.05 -60.27
67. D(H 13,C 3,C 2,H 11) 61.56 -0.000755 1.59 63.15
68. D(C 4,C 3,C 2,H 12) 57.24 0.000607 -0.61 56.63
69. D(C 4,C 3,C 2,H 11) -58.09 0.000969 -0.65 -58.73
70. D(H 13,C 3,C 2,C 1) -61.58 -0.000941 1.77 -59.80
71. D(H 13,C 3,C 2,H 12) 176.88 -0.001117 1.63 178.52
72. D(C 4,C 3,C 2,C 1) 178.78 0.000783 -0.47 178.31
73. D(H 15,C 4,C 3,H 14) -177.44 0.000603 -2.78 -180.22
74. D(H 15,C 4,C 3,H 13) -60.68 0.000920 -3.40 -64.08
75. D(H 15,C 4,C 3,C 2) 59.10 -0.000332 -1.58 57.52
76. D(C 5,C 4,C 3,H 14) -56.33 0.000441 -2.27 -58.60
77. D(C 5,C 4,C 3,H 13) 60.43 0.000758 -2.90 57.54
78. D(C 5,C 4,C 3,C 2) -179.79 -0.000493 -1.07 -180.86
79. D(H 17,C 5,C 4,H 15) 60.97 -0.000270 1.93 62.90
80. D(H 17,C 5,C 4,C 3) -60.50 -0.000119 1.68 -58.83
81. D(C 6,C 5,C 4,H 16) -61.53 -0.000498 1.34 -60.19
82. D(C 6,C 5,C 4,H 15) -175.98 0.000289 0.89 -175.08
83. D(H 17,C 5,C 4,H 16) 175.41 -0.001057 2.38 177.79
84. D(C 6,C 5,C 4,C 3) 62.55 0.000440 0.64 63.19
85. D(H 19,C 6,C 5,C 4) -60.85 -0.000557 -0.73 -61.57
86. D(C 7,C 6,C 5,H 18) -1.73 0.001002 -2.88 -4.61
87. D(C 7,C 6,C 5,H 17) -117.37 0.000753 -2.53 -119.90
88. D(C 7,C 6,C 5,C 4) 119.48 -0.000601 -1.04 118.44
89. D(H 19,C 6,C 5,H 17) 62.30 0.000797 -2.22 60.08
90. D(H 21,C 7,C 6,H 19) 0.20 0.000038 -0.30 -0.10
91. D(H 21,C 7,C 6,C 5) 179.86 0.000074 0.03 179.89
92. D(H 20,C 7,C 6,H 19) -179.67 -0.000007 -0.18 -179.85
93. D(H 20,C 7,C 6,C 5) -0.01 0.000028 0.15 0.14
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.373 %)
Internal coordinates : 0.000 s ( 0.491 %)
B/P matrices and projection : 0.003 s (63.224 %)
Hessian update/contruction : 0.000 s ( 8.522 %)
Making the step : 0.001 s (16.866 %)
Converting the step to Cartesian: 0.000 s ( 1.708 %)
Storing new data : 0.000 s ( 0.589 %)
Checking convergence : 0.000 s ( 0.648 %)
Final printing : 0.000 s ( 7.540 %)
Total time : 0.005 s
Time for energy+gradient : 5.555 s
Time for complete geometry iter : 6.123 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.920570 -0.569854 1.171240
C 2.599277 -0.693757 1.390475
C 1.562173 0.363101 1.117512
C 0.502645 -0.066860 0.083235
C -0.572802 0.998298 -0.158416
C -1.648291 0.623825 -1.202892
C -2.498307 -0.564962 -0.838549
C -3.833140 -0.539246 -0.660130
H 4.338810 0.368997 0.766737
H 4.620614 -1.391297 1.391567
H 2.215707 -1.653186 1.792454
H 2.060285 1.296818 0.773522
H 1.040269 0.622119 2.067076
H 1.011640 -0.302254 -0.878093
H 0.032153 -1.017241 0.421868
H -0.073269 1.935075 -0.490984
H -1.078180 1.241978 0.802993
H -1.137399 0.420472 -2.173261
H -2.302894 1.502993 -1.382618
H -1.965777 -1.526591 -0.712064
H -4.399928 0.401392 -0.780195
H -4.394157 -1.449823 -0.395378
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.408804 -1.076868 2.213323
1 C 6.0000 0 12.011 4.911921 -1.311010 2.627617
2 C 6.0000 0 12.011 2.952080 0.686162 2.111791
3 C 6.0000 0 12.011 0.949861 -0.126348 0.157291
4 C 6.0000 0 12.011 -1.082440 1.886510 -0.299364
5 C 6.0000 0 12.011 -3.114818 1.178858 -2.273136
6 C 6.0000 0 12.011 -4.721116 -1.067623 -1.584628
7 C 6.0000 0 12.011 -7.243585 -1.019027 -1.247464
8 H 1.0000 0 1.008 8.199163 0.697303 1.448922
9 H 1.0000 0 1.008 8.731696 -2.629170 2.629680
10 H 1.0000 0 1.008 4.187080 -3.124069 3.387247
11 H 1.0000 0 1.008 3.893374 2.450630 1.461744
12 H 1.0000 0 1.008 1.965823 1.175634 3.906208
13 H 1.0000 0 1.008 1.911723 -0.571177 -1.659355
14 H 1.0000 0 1.008 0.060761 -1.922306 0.797214
15 H 1.0000 0 1.008 -0.138457 3.656761 -0.927825
16 H 1.0000 0 1.008 -2.037466 2.346999 1.517436
17 H 1.0000 0 1.008 -2.149373 0.794578 -4.106868
18 H 1.0000 0 1.008 -4.351839 2.840246 -2.612770
19 H 1.0000 0 1.008 -3.714780 -2.884838 -1.345606
20 H 1.0000 0 1.008 -8.314659 0.758521 -1.474355
21 H 1.0000 0 1.008 -8.303753 -2.739768 -0.747157
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.345076875433 0.00000000 0.00000000
C 2 1 0 1.505669606333 125.62045419 0.00000000
C 3 2 1 1.541815885229 113.52880791 118.78554077
C 4 3 2 1.532822119998 113.21079994 178.30036120
C 5 4 3 1.545261609508 115.24412654 179.16015500
C 6 5 4 1.506149322310 114.86982235 63.19947175
C 7 6 5 1.346950092045 125.18798059 118.44868129
H 1 2 3 1.104530874147 120.66063382 0.65941665
H 1 2 3 1.101532632899 121.53282449 180.31625834
H 2 1 3 1.108700877970 118.59755418 179.03137373
H 3 2 1 1.112776163587 109.67511048 355.90891903
H 3 2 1 1.114068141460 109.35090221 239.89460978
H 4 3 2 1.112941188733 108.91296187 300.19852986
H 4 3 2 1.113219231486 108.93249656 55.37313910
H 5 4 3 1.112513349733 108.49517856 57.53400451
H 5 4 3 1.113146210258 109.54203979 302.10049179
H 6 5 4 1.115337818800 108.26695565 301.17277915
H 6 5 4 1.110740714060 109.13113747 186.37998062
H 7 6 5 1.106488737817 116.23104440 298.43408544
H 8 7 6 1.104746240110 120.68332488 0.14059589
H 8 7 6 1.101809367420 121.37573698 179.88627878
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.541826923638 0.00000000 0.00000000
C 2 1 0 2.845303204138 125.62045419 0.00000000
C 3 2 1 2.913609772012 113.52880791 118.78554077
C 4 3 2 2.896614018813 113.21079994 178.30036120
C 5 4 3 2.920121247233 115.24412654 179.16015500
C 6 5 4 2.846209735957 114.86982235 63.19947175
C 7 6 5 2.545366790024 125.18798059 118.44868129
H 1 2 3 2.087260858599 120.66063382 0.65941665
H 1 2 3 2.081595003757 121.53282449 180.31625834
H 2 1 3 2.095141023802 118.59755418 179.03137373
H 3 2 1 2.102842197536 109.67511048 355.90891903
H 3 2 1 2.105283681887 109.35090221 239.89460978
H 4 3 2 2.103154049865 108.91296187 300.19852986
H 4 3 2 2.103679474522 108.93249656 55.37313910
H 5 4 3 2.102345551326 108.49517856 57.53400451
H 5 4 3 2.103541484400 109.54203979 302.10049179
H 6 5 4 2.107683024337 108.26695565 301.17277915
H 6 5 4 2.098995755369 109.13113747 186.37998062
H 7 6 5 2.090960684743 116.23104440 298.43408544
H 8 7 6 2.087667841286 120.68332488 0.14059589
H 8 7 6 2.082117956212 121.37573698 179.88627878
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3582
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8960
la=0 lb=0: 1239 shell pairs
la=1 lb=0: 1371 shell pairs
la=1 lb=1: 396 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 340.568680864540 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.338e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 93129
Total number of batches ... 1466
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5625548030539562 0.00e+00 4.19e-04 3.74e-03 1.57e-02 0.700 0.1
2 -312.5629457117817651 -3.91e-04 3.81e-04 3.32e-03 1.20e-02 0.700 0.1
***Turning on AO-DIIS***
3 -312.5632420839762631 -2.96e-04 2.95e-04 2.47e-03 8.71e-03 0.700 0.1
4 -312.5634514620740561 -2.09e-04 7.24e-04 5.87e-03 6.18e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -312.5639422497350211 -4.91e-04 2.63e-05 1.20e-04 9.54e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -312.5639424256767711 -1.76e-07 2.00e-05 1.12e-04 2.77e-05 0.1
7 -312.5639424317919861 -6.12e-09 9.00e-06 6.57e-05 1.71e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56394247380996 Eh -8505.29728 eV
Components:
Nuclear Repulsion : 340.56868086453954 Eh 9267.34495 eV
Electronic Energy : -653.13262333834950 Eh -17772.64222 eV
One Electron Energy: -1094.11436689234142 Eh -29772.36552 eV
Two Electron Energy: 440.98174355399198 Eh 11999.72330 eV
Virial components:
Potential Energy : -621.14958626998487 Eh -16902.33954 eV
Kinetic Energy : 308.58564379617491 Eh 8397.04227 eV
Virial Ratio : 2.01289204069475
DFT components:
N(Alpha) : 30.999974739134 electrons
N(Beta) : 30.999974739134 electrons
N(Total) : 61.999949478268 electrons
E(X) : -45.972147378484 Eh
E(C) : -2.006642469601 Eh
E(XC) : -47.978789848085 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.1152e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.5714e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.0034e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.5358e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7149e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8837e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016797188
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580739662176
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000364875 -0.000071702 0.000057989
2 C : 0.000209123 -0.000126086 0.000155455
3 C : 0.000112734 0.000086818 0.000169071
4 C : 0.000073466 -0.000023701 -0.000014759
5 C : -0.000009246 0.000263790 -0.000028360
6 C : -0.000105790 0.000135160 -0.000217817
7 C : -0.000281192 -0.000149649 -0.000114179
8 C : -0.000390984 -0.000131375 -0.000010780
9 H : 0.000088529 -0.000008961 0.000005437
10 H : 0.000059786 -0.000023797 0.000005077
11 H : 0.000054972 -0.000049581 0.000046992
12 H : 0.000046720 0.000024482 0.000031173
13 H : 0.000017173 0.000014575 0.000077074
14 H : 0.000036994 -0.000004643 -0.000047211
15 H : 0.000028838 -0.000032357 0.000025947
16 H : -0.000007245 0.000084858 -0.000028821
17 H : -0.000013621 0.000071309 0.000027444
18 H : -0.000015259 0.000024356 -0.000082300
19 H : -0.000030362 0.000041695 -0.000039887
20 H : -0.000092355 -0.000075007 -0.000031082
21 H : -0.000085001 -0.000018784 0.000003791
22 H : -0.000062154 -0.000031400 0.000009746
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 ... 0.0008957439
RMS gradient ... 0.0001102585
MAX gradient ... 0.0003909844
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002021075 -0.001033806 0.000126778
2 C : 0.001193804 0.000295046 -0.000104266
3 C : -0.000763311 0.000330646 0.001698614
4 C : -0.000071597 0.000519062 -0.000303067
5 C : 0.000872637 0.000186541 -0.000226503
6 C : -0.000892753 0.000448530 0.000036494
7 C : 0.000712725 -0.000808080 -0.000033070
8 C : -0.003754233 -0.000688782 0.000306924
9 H : -0.000885140 0.001086840 -0.000350355
10 H : -0.000305774 -0.000673078 0.000397474
11 H : -0.000057163 -0.000999938 0.000350281
12 H : 0.000150683 0.000321917 -0.000295889
13 H : 0.000132902 0.000233538 -0.000427919
14 H : 0.000065782 0.000587509 -0.000189922
15 H : -0.000281886 -0.000476142 0.000138655
16 H : 0.000552842 -0.000266807 -0.000264816
17 H : -0.000416026 0.000067477 -0.000017688
18 H : -0.000182419 0.000528502 -0.000282335
19 H : 0.000206107 0.000099566 -0.000398363
20 H : 0.000445305 -0.000144954 0.000093357
21 H : 0.000661676 0.001353202 -0.000321987
22 H : 0.000594764 -0.000966793 0.000067603
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000889139 -0.0006355644 -0.0001072565
Norm of the Cartesian gradient ... 0.0062071172
RMS gradient ... 0.0007640433
MAX gradient ... 0.0037542327
-------
TIMINGS
-------
Total SCF gradient time .... 1.098 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.052 sec ( 4.7%)
RI-J Coulomb gradient .... 0.311 sec ( 28.3%)
XC gradient .... 0.700 sec ( 63.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580739662 Eh
Current gradient norm .... 0.006207117 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 .... 0.996473184
Lowest eigenvalues of augmented Hessian:
-0.000200721 0.010905115 0.012794604 0.012890056 0.013645992
Length of the computed step .... 0.084208806
The final length of the internal step .... 0.084208806
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0087320464
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0174507267 RMS(Int)= 0.6512901856
done
Storing new coordinates .... done
The predicted energy change is .... -0.000101072
Previously predicted energy change .... -0.000798294
Actually observed energy change .... -0.000933770
Ratio of predicted to observed change .... 1.169706639
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0009337695 0.0000050000 NO
RMS gradient 0.0007014275 0.0001000000 NO
MAX gradient 0.0024840167 0.0003000000 NO
RMS step 0.0087320464 0.0020000000 NO
MAX step 0.0261906854 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0026 Max(Angles) 0.76
Max(Dihed) 1.50 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,C 0) 1.3451 0.000740 -0.0011 1.3440
2. B(C 2,C 1) 1.5057 0.002359 -0.0021 1.5036
3. B(C 3,C 2) 1.5418 0.001823 -0.0023 1.5396
4. B(C 4,C 3) 1.5328 0.000871 -0.0014 1.5314
5. B(C 5,C 4) 1.5453 0.001924 -0.0025 1.5427
6. B(C 6,C 5) 1.5061 0.001791 -0.0026 1.5035
7. B(C 7,C 6) 1.3470 0.002484 -0.0018 1.3452
8. B(H 8,C 0) 1.1045 0.000721 -0.0008 1.1038
9. B(H 9,C 0) 1.1015 0.000386 -0.0003 1.1013
10. B(H 10,C 1) 1.1087 0.001008 -0.0011 1.1076
11. B(H 11,C 2) 1.1128 0.000432 -0.0004 1.1123
12. B(H 12,C 2) 1.1141 -0.000376 0.0004 1.1145
13. B(H 13,C 3) 1.1129 0.000071 -0.0001 1.1128
14. B(H 14,C 3) 1.1132 0.000568 -0.0004 1.1128
15. B(H 15,C 4) 1.1125 0.000102 -0.0001 1.1124
16. B(H 16,C 4) 1.1131 0.000188 -0.0002 1.1129
17. B(H 17,C 5) 1.1153 0.000063 0.0001 1.1154
18. B(H 18,C 5) 1.1107 0.000022 -0.0001 1.1106
19. B(H 19,C 6) 1.1065 0.000352 -0.0004 1.1061
20. B(H 20,C 7) 1.1047 0.000847 -0.0008 1.1040
21. B(H 21,C 7) 1.1018 0.000516 -0.0005 1.1013
22. A(C 1,C 0,H 9) 121.53 -0.000147 0.12 121.65
23. A(C 1,C 0,H 8) 120.66 -0.001234 0.56 121.22
24. A(H 8,C 0,H 9) 117.81 0.001380 -0.68 117.13
25. A(C 0,C 1,H 10) 118.60 -0.000493 0.08 118.67
26. A(C 0,C 1,C 2) 125.62 0.000314 0.17 125.79
27. A(C 2,C 1,H 10) 115.78 0.000179 -0.25 115.53
28. A(C 3,C 2,H 11) 109.53 -0.000461 0.18 109.70
29. A(C 1,C 2,H 11) 109.68 -0.000305 0.12 109.79
30. A(C 1,C 2,H 12) 109.35 -0.000012 -0.04 109.31
31. A(C 1,C 2,C 3) 113.53 0.000923 -0.31 113.22
32. A(H 11,C 2,H 12) 106.15 0.000003 -0.00 106.14
33. A(C 3,C 2,H 12) 108.34 -0.000205 0.07 108.41
34. A(C 2,C 3,C 4) 113.21 0.001038 -0.02 113.19
35. A(H 13,C 3,H 14) 105.99 0.000245 -0.24 105.75
36. A(C 4,C 3,H 14) 110.16 -0.000172 -0.07 110.09
37. A(C 2,C 3,H 14) 108.93 -0.000347 -0.18 108.76
38. A(C 4,C 3,H 13) 109.37 -0.000587 0.36 109.73
39. A(C 2,C 3,H 13) 108.91 -0.000227 0.12 109.04
40. A(H 15,C 4,H 16) 106.12 0.000246 -0.05 106.08
41. A(C 5,C 4,H 16) 108.71 -0.000747 0.24 108.95
42. A(C 3,C 4,H 16) 109.54 -0.000154 -0.16 109.38
43. A(C 5,C 4,H 15) 108.33 -0.000120 0.09 108.42
44. A(C 3,C 4,H 15) 108.50 -0.001041 0.21 108.70
45. A(C 3,C 4,C 5) 115.24 0.001717 -0.31 114.93
46. A(C 6,C 5,H 18) 109.35 0.000225 0.10 109.44
47. A(C 4,C 5,H 18) 109.13 -0.000196 0.16 109.29
48. A(C 6,C 5,H 17) 108.97 -0.000144 -0.03 108.94
49. A(C 4,C 5,H 17) 108.27 -0.000466 -0.13 108.14
50. A(C 4,C 5,C 6) 114.87 0.001057 -0.19 114.68
51. A(H 17,C 5,H 18) 105.87 -0.000618 0.08 105.95
52. A(C 5,C 6,C 7) 125.19 0.000328 0.07 125.26
53. A(C 7,C 6,H 19) 118.58 0.000147 -0.21 118.37
54. A(C 5,C 6,H 19) 116.23 -0.000475 0.14 116.37
55. A(H 20,C 7,H 21) 117.94 0.001595 -0.76 117.18
56. A(C 6,C 7,H 21) 121.38 -0.000515 0.33 121.71
57. A(C 6,C 7,H 20) 120.68 -0.001080 0.43 121.11
58. D(H 10,C 1,C 0,H 9) -0.65 -0.000085 0.08 -0.57
59. D(H 10,C 1,C 0,H 8) 179.69 -0.000058 0.04 179.73
60. D(C 2,C 1,C 0,H 8) 0.66 -0.000052 0.18 0.84
61. D(C 2,C 1,C 0,H 9) -179.68 -0.000079 0.22 -179.46
62. D(C 3,C 2,C 1,C 0) 118.79 -0.000150 0.02 118.80
63. D(H 11,C 2,C 1,C 0) -4.09 0.000025 -0.09 -4.18
64. D(H 12,C 2,C 1,C 0) -120.11 0.000201 -0.12 -120.23
65. D(H 11,C 2,C 1,H 10) 176.85 0.000037 0.06 176.91
66. D(C 3,C 2,C 1,H 10) -60.27 -0.000138 0.16 -60.11
67. D(H 13,C 3,C 2,H 11) 63.16 -0.000045 0.48 63.63
68. D(C 4,C 3,C 2,H 12) 56.63 -0.000184 0.05 56.68
69. D(C 4,C 3,C 2,H 11) -58.74 0.000172 -0.08 -58.82
70. D(H 13,C 3,C 2,C 1) -59.80 0.000045 0.40 -59.40
71. D(H 13,C 3,C 2,H 12) 178.52 -0.000401 0.60 179.12
72. D(C 4,C 3,C 2,C 1) 178.30 0.000263 -0.15 178.15
73. D(H 15,C 4,C 3,H 14) 179.78 0.000154 -1.39 178.39
74. D(H 15,C 4,C 3,H 13) -64.11 0.000011 -1.50 -65.61
75. D(H 15,C 4,C 3,C 2) 57.53 0.000000 -1.09 56.45
76. D(C 5,C 4,C 3,H 14) -58.60 0.000380 -1.34 -59.94
77. D(C 5,C 4,C 3,H 13) 57.52 0.000237 -1.45 56.07
78. D(C 5,C 4,C 3,C 2) 179.16 0.000226 -1.04 178.12
79. D(H 17,C 5,C 4,H 15) 62.89 -0.000186 0.80 63.68
80. D(H 17,C 5,C 4,C 3) -58.83 0.000088 0.67 -58.16
81. D(C 6,C 5,C 4,H 16) -60.18 -0.000170 0.63 -59.55
82. D(C 6,C 5,C 4,H 15) -175.09 -0.000006 0.52 -174.57
83. D(H 17,C 5,C 4,H 16) 177.79 -0.000350 0.91 178.70
84. D(C 6,C 5,C 4,C 3) 63.20 0.000269 0.39 63.59
85. D(H 19,C 6,C 5,C 4) -61.57 0.000170 -0.80 -62.36
86. D(C 7,C 6,C 5,H 18) -4.62 -0.000312 -1.23 -5.85
87. D(C 7,C 6,C 5,H 17) -119.91 0.000381 -1.35 -121.26
88. D(C 7,C 6,C 5,C 4) 118.45 0.000368 -1.03 117.42
89. D(H 19,C 6,C 5,H 17) 60.08 0.000183 -1.12 58.96
90. D(H 21,C 7,C 6,H 19) -0.10 0.000064 -0.07 -0.17
91. D(H 21,C 7,C 6,C 5) 179.89 -0.000138 0.17 180.06
92. D(H 20,C 7,C 6,H 19) -179.84 0.000050 -0.03 -179.88
93. D(H 20,C 7,C 6,C 5) 0.14 -0.000152 0.21 0.35
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.070 %)
Internal coordinates : 0.000 s ( 0.844 %)
B/P matrices and projection : 0.001 s (36.138 %)
Hessian update/contruction : 0.000 s (10.611 %)
Making the step : 0.001 s (34.365 %)
Converting the step to Cartesian: 0.000 s ( 3.265 %)
Storing new data : 0.000 s ( 1.323 %)
Checking convergence : 0.000 s ( 1.041 %)
Final printing : 0.000 s (11.314 %)
Total time : 0.004 s
Time for energy+gradient : 5.039 s
Time for complete geometry iter : 5.679 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.911939 -0.575208 1.160391
C 2.591870 -0.687526 1.386613
C 1.560092 0.372220 1.116335
C 0.496955 -0.062901 0.091316
C -0.578873 0.999984 -0.149886
C -1.640078 0.623616 -1.204521
C -2.487738 -0.565280 -0.845963
C -3.819865 -0.541535 -0.660659
H 4.345559 0.354578 0.753264
H 4.607645 -1.401128 1.376429
H 2.201393 -1.641508 1.791806
H 2.058849 1.303143 0.767167
H 1.044070 0.635585 2.068417
H 0.999933 -0.313295 -0.869277
H 0.027712 -1.008934 0.442232
H -0.083300 1.942726 -0.470991
H -1.090468 1.232434 0.810756
H -1.115204 0.416813 -2.166765
H -2.294519 1.500292 -1.396059
H -1.957347 -1.528355 -0.725219
H -4.394661 0.394416 -0.771651
H -4.383962 -1.450140 -0.397639
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.392493 -1.086985 2.192821
1 C 6.0000 0 12.011 4.897924 -1.299236 2.620319
2 C 6.0000 0 12.011 2.948146 0.703394 2.109568
3 C 6.0000 0 12.011 0.939108 -0.118866 0.172562
4 C 6.0000 0 12.011 -1.093912 1.889696 -0.283244
5 C 6.0000 0 12.011 -3.099298 1.178464 -2.276214
6 C 6.0000 0 12.011 -4.701143 -1.068225 -1.598638
7 C 6.0000 0 12.011 -7.218499 -1.023352 -1.248464
8 H 1.0000 0 1.008 8.211916 0.670055 1.423463
9 H 1.0000 0 1.008 8.707187 -2.647748 2.601075
10 H 1.0000 0 1.008 4.160029 -3.102000 3.386022
11 H 1.0000 0 1.008 3.890661 2.462583 1.449735
12 H 1.0000 0 1.008 1.973007 1.201081 3.908742
13 H 1.0000 0 1.008 1.889600 -0.592041 -1.642695
14 H 1.0000 0 1.008 0.052368 -1.906609 0.835697
15 H 1.0000 0 1.008 -0.157414 3.671220 -0.890044
16 H 1.0000 0 1.008 -2.060686 2.328962 1.532107
17 H 1.0000 0 1.008 -2.107431 0.787662 -4.094592
18 H 1.0000 0 1.008 -4.336012 2.835141 -2.638170
19 H 1.0000 0 1.008 -3.698849 -2.888173 -1.370465
20 H 1.0000 0 1.008 -8.304706 0.745339 -1.458209
21 H 1.0000 0 1.008 -8.284487 -2.740367 -0.751429
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344014622334 0.00000000 0.00000000
C 2 1 0 1.503554986768 125.79177151 0.00000000
C 3 2 1 1.539563401175 113.22529861 118.80529467
C 4 3 2 1.531440180723 113.19176927 178.15471105
C 5 4 3 1.542744972459 114.93393401 178.12193968
C 6 5 4 1.503518032514 114.68896148 63.59486479
C 7 6 5 1.345163648322 125.25483524 117.41584054
H 1 2 3 1.103757115402 121.22103367 0.84513698
H 1 2 3 1.101282365927 121.65315099 180.54167493
H 2 1 3 1.107580217692 118.67397447 178.88491089
H 3 2 1 1.112337709316 109.79203989 355.82409123
H 3 2 1 1.114494881565 109.31260541 239.77244699
H 4 3 2 1.112844097572 109.03706794 300.60024297
H 4 3 2 1.112793016041 108.75415123 55.46499310
H 5 4 3 1.112413454462 108.70466848 56.44323871
H 5 4 3 1.112922174292 109.38645653 301.03300244
H 6 5 4 1.115424889802 108.13625902 301.83893086
H 6 5 4 1.110648993362 109.30804722 186.92799352
H 7 6 5 1.106077655881 116.37181133 297.63614606
H 8 7 6 1.103953960657 121.11385555 0.34899464
H 8 7 6 1.101338755940 121.70615691 180.05572347
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539819556196 0.00000000 0.00000000
C 2 1 0 2.841307152283 125.79177151 0.00000000
C 3 2 1 2.909353194029 113.22529861 118.80529467
C 4 3 2 2.894002532050 113.19176927 178.15471105
C 5 4 3 2.915365492431 114.93393401 178.12193968
C 6 5 4 2.841237318863 114.68896148 63.59486479
C 7 6 5 2.541990900635 125.25483524 117.41584054
H 1 2 3 2.085798666476 121.22103367 0.84513698
H 1 2 3 2.081122067719 121.65315099 180.54167493
H 2 1 3 2.093023282786 118.67397447 178.88491089
H 3 2 1 2.102013639040 109.79203989 355.82409123
H 3 2 1 2.106090103815 109.31260541 239.77244699
H 4 3 2 2.102970574162 109.03706794 300.60024297
H 4 3 2 2.102874044057 108.75415123 55.46499310
H 5 4 3 2.102156776622 108.70466848 56.44323871
H 5 4 3 2.103118117780 109.38645653 301.03300244
H 6 5 4 2.107847564684 108.13625902 301.83893086
H 6 5 4 2.098822428370 109.30804722 186.92799352
H 7 6 5 2.090183852465 116.37181133 297.63614606
H 8 7 6 2.086170650099 121.11385555 0.34899464
H 8 7 6 2.081228629399 121.70615691 180.05572347
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3583
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8963
la=0 lb=0: 1239 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 396 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.071848793122 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.313e-03
Time for diagonalization ... 0.006 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.013 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 ... 93125
Total number of batches ... 1467
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5638238176622394 0.00e+00 1.69e-04 1.04e-03 4.41e-03 0.700 0.6
2 -312.5638823094381564 -5.85e-05 1.57e-04 9.46e-04 3.41e-03 0.700 1.0
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -312.5639272697617912 -4.50e-05 4.12e-04 2.36e-03 2.47e-03 0.6
*** Restarting incremental Fock matrix formation ***
4 -312.5640333318164608 -1.06e-04 7.91e-05 7.98e-04 1.10e-04 0.5
5 -312.5640320759137580 1.26e-06 5.04e-05 6.39e-04 3.36e-04 0.3
6 -312.5640338719380793 -1.80e-06 2.51e-05 2.25e-04 4.28e-05 0.2
7 -312.5640337976736305 7.43e-08 1.48e-05 1.23e-04 3.54e-05 0.3
8 -312.5640339350105137 -1.37e-07 1.68e-06 1.20e-05 1.47e-06 0.3
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56403393599300 Eh -8505.29976 eV
Components:
Nuclear Repulsion : 341.07184879312211 Eh 9281.03684 eV
Electronic Energy : -653.63588272911511 Eh -17786.33661 eV
One Electron Energy: -1095.11212596643531 Eh -29799.51593 eV
Two Electron Energy: 441.47624323732015 Eh 12013.17932 eV
Virial components:
Potential Energy : -621.17931451567085 Eh -16903.14849 eV
Kinetic Energy : 308.61528057967786 Eh 8397.84872 eV
Virial Ratio : 2.01279506753165
DFT components:
N(Alpha) : 30.999973960834 electrons
N(Beta) : 30.999973960834 electrons
N(Total) : 61.999947921668 electrons
E(X) : -45.979384058768 Eh
E(C) : -2.007225251016 Eh
E(XC) : -47.986609309783 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3734e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1953e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6757e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4706e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4653e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.4182e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 4 sec
Finished LeanSCF after 4.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016830499
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580864434911
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.2 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000366064 -0.000073778 0.000056744
2 C : 0.000209611 -0.000125960 0.000155181
3 C : 0.000113936 0.000088286 0.000170075
4 C : 0.000072553 -0.000023456 -0.000011740
5 C : -0.000011119 0.000264243 -0.000026218
6 C : -0.000105004 0.000134558 -0.000219390
7 C : -0.000279969 -0.000149715 -0.000116554
8 C : -0.000393266 -0.000132842 -0.000011994
9 H : 0.000088479 -0.000009207 0.000004799
10 H : 0.000059992 -0.000024184 0.000004872
11 H : 0.000055248 -0.000049280 0.000047031
12 H : 0.000047170 0.000025131 0.000031026
13 H : 0.000017690 0.000015235 0.000076887
14 H : 0.000037254 -0.000004549 -0.000046497
15 H : 0.000028689 -0.000031707 0.000027492
16 H : -0.000007528 0.000085471 -0.000027988
17 H : -0.000013985 0.000071233 0.000028012
18 H : -0.000015226 0.000024337 -0.000082504
19 H : -0.000030348 0.000041837 -0.000040595
20 H : -0.000092112 -0.000075039 -0.000032022
21 H : -0.000085547 -0.000018871 0.000003681
22 H : -0.000062581 -0.000031745 0.000009704
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 ... 0.0008984417
RMS gradient ... 0.0001105905
MAX gradient ... 0.0003932663
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000142616 -0.000506515 0.000168597
2 C : 0.001137804 0.000220814 -0.000343854
3 C : -0.000901083 -0.000227417 0.001021978
4 C : 0.000055808 0.000859493 -0.000582602
5 C : 0.000352729 -0.000097746 -0.000330739
6 C : -0.000908413 -0.000163475 0.000996796
7 C : 0.000436935 0.000270347 -0.000235589
8 C : -0.000979133 -0.000604059 0.000035974
9 H : -0.000126924 0.000229863 -0.000080518
10 H : -0.000050753 -0.000105458 0.000079648
11 H : -0.000148821 -0.000228375 0.000098074
12 H : 0.000061717 0.000136002 -0.000095211
13 H : 0.000119424 0.000202641 -0.000162650
14 H : 0.000002626 -0.000032352 0.000016971
15 H : 0.000023003 -0.000217002 0.000134262
16 H : 0.000289542 -0.000171212 -0.000111405
17 H : -0.000132887 -0.000085877 0.000039056
18 H : -0.000015880 0.000267441 -0.000209828
19 H : 0.000288054 0.000092831 -0.000475568
20 H : 0.000059236 -0.000038279 0.000130267
21 H : 0.000199434 0.000354531 -0.000042384
22 H : 0.000094969 -0.000156197 -0.000051275
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001197216 -0.0006229599 -0.0001117143
Norm of the Cartesian gradient ... 0.0031080602
RMS gradient ... 0.0003825758
MAX gradient ... 0.0011378041
-------
TIMINGS
-------
Total SCF gradient time .... 1.285 sec
Densities .... 0.015 sec ( 1.2%)
One electron gradient .... 0.156 sec ( 12.1%)
RI-J Coulomb gradient .... 0.262 sec ( 20.4%)
XC gradient .... 0.802 sec ( 62.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580864435 Eh
Current gradient norm .... 0.003108060 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 .... 0.999005876
Lowest eigenvalues of augmented Hessian:
-0.000039316 0.009102240 0.012823305 0.012893200 0.013462406
Length of the computed step .... 0.044623042
The final length of the internal step .... 0.044623042
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0046271939
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0091948347 RMS(Int)= 0.0046262316
done
Storing new coordinates .... done
The predicted energy change is .... -0.000019697
Previously predicted energy change .... -0.000101072
Actually observed energy change .... -0.000124773
Ratio of predicted to observed change .... 1.234492079
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001247727 0.0000050000 NO
RMS gradient 0.0002562818 0.0001000000 NO
MAX gradient 0.0009126886 0.0003000000 NO
RMS step 0.0046271939 0.0020000000 NO
MAX step 0.0153674047 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.20
Max(Dihed) 0.88 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,C 0) 1.3440 -0.000085 -0.0000 1.3440
2. B(C 2,C 1) 1.5036 0.000913 -0.0015 1.5021
3. B(C 3,C 2) 1.5396 0.000529 -0.0011 1.5385
4. B(C 4,C 3) 1.5314 0.000029 -0.0002 1.5313
5. B(C 5,C 4) 1.5427 0.000445 -0.0010 1.5418
6. B(C 6,C 5) 1.5035 0.000221 -0.0006 1.5029
7. B(C 7,C 6) 1.3452 0.000671 -0.0008 1.3444
8. B(H 8,C 0) 1.1038 0.000178 -0.0004 1.1034
9. B(H 9,C 0) 1.1013 0.000062 -0.0001 1.1012
10. B(H 10,C 1) 1.1076 0.000281 -0.0006 1.1070
11. B(H 11,C 2) 1.1123 0.000175 -0.0004 1.1120
12. B(H 12,C 2) 1.1145 -0.000150 0.0003 1.1148
13. B(H 13,C 3) 1.1128 -0.000005 0.0000 1.1129
14. B(H 14,C 3) 1.1128 0.000217 -0.0004 1.1124
15. B(H 15,C 4) 1.1124 0.000016 -0.0000 1.1124
16. B(H 16,C 4) 1.1129 0.000077 -0.0002 1.1128
17. B(H 17,C 5) 1.1154 0.000121 -0.0002 1.1152
18. B(H 18,C 5) 1.1106 -0.000015 0.0000 1.1107
19. B(H 19,C 6) 1.1061 0.000077 -0.0002 1.1059
20. B(H 20,C 7) 1.1040 0.000200 -0.0004 1.1036
21. B(H 21,C 7) 1.1013 0.000071 -0.0001 1.1012
22. A(C 1,C 0,H 9) 121.65 -0.000017 0.02 121.68
23. A(C 1,C 0,H 8) 121.22 -0.000212 0.13 121.35
24. A(H 8,C 0,H 9) 117.13 0.000230 -0.15 116.97
25. A(C 0,C 1,H 10) 118.67 -0.000238 0.05 118.72
26. A(C 0,C 1,C 2) 125.79 0.000578 -0.08 125.72
27. A(C 2,C 1,H 10) 115.53 -0.000340 0.03 115.55
28. A(C 3,C 2,H 11) 109.70 -0.000101 0.09 109.79
29. A(C 1,C 2,H 11) 109.79 -0.000057 0.06 109.86
30. A(C 1,C 2,H 12) 109.31 0.000119 -0.08 109.23
31. A(C 1,C 2,C 3) 113.23 0.000023 -0.05 113.18
32. A(H 11,C 2,H 12) 106.14 -0.000094 0.04 106.18
33. A(C 3,C 2,H 12) 108.41 0.000105 -0.06 108.35
34. A(C 2,C 3,C 4) 113.19 0.000469 -0.09 113.10
35. A(H 13,C 3,H 14) 105.75 -0.000013 -0.02 105.73
36. A(C 4,C 3,H 14) 110.09 0.000048 -0.01 110.08
37. A(C 2,C 3,H 14) 108.75 -0.000354 0.07 108.82
38. A(C 4,C 3,H 13) 109.74 -0.000124 0.04 109.78
39. A(C 2,C 3,H 13) 109.04 -0.000062 0.00 109.04
40. A(H 15,C 4,H 16) 106.08 0.000145 -0.05 106.03
41. A(C 5,C 4,H 16) 108.95 -0.000240 0.08 109.04
42. A(C 3,C 4,H 16) 109.39 -0.000106 -0.01 109.38
43. A(C 5,C 4,H 15) 108.41 0.000030 -0.01 108.40
44. A(C 3,C 4,H 15) 108.70 -0.000464 0.15 108.85
45. A(C 3,C 4,C 5) 114.93 0.000605 -0.16 114.78
46. A(C 6,C 5,H 18) 109.46 0.000461 -0.11 109.34
47. A(C 4,C 5,H 18) 109.31 -0.000051 -0.04 109.27
48. A(C 6,C 5,H 17) 108.93 -0.000077 0.03 108.96
49. A(C 4,C 5,H 17) 108.14 -0.000426 0.09 108.23
50. A(C 4,C 5,C 6) 114.69 0.000610 -0.16 114.53
51. A(H 17,C 5,H 18) 105.95 -0.000629 0.20 106.15
52. A(C 5,C 6,C 7) 125.25 0.000400 -0.06 125.19
53. A(C 7,C 6,H 19) 118.37 -0.000197 0.00 118.37
54. A(C 5,C 6,H 19) 116.37 -0.000203 0.06 116.43
55. A(H 20,C 7,H 21) 117.18 0.000355 -0.19 116.99
56. A(C 6,C 7,H 21) 121.71 0.000016 0.05 121.76
57. A(C 6,C 7,H 20) 121.11 -0.000371 0.14 121.25
58. D(H 10,C 1,C 0,H 9) -0.57 -0.000033 0.04 -0.53
59. D(H 10,C 1,C 0,H 8) 179.73 -0.000027 0.03 179.76
60. D(C 2,C 1,C 0,H 8) 0.85 -0.000007 0.07 0.91
61. D(C 2,C 1,C 0,H 9) -179.46 -0.000012 0.08 -179.38
62. D(C 3,C 2,C 1,C 0) 118.81 -0.000125 0.10 118.91
63. D(H 11,C 2,C 1,C 0) -4.18 0.000032 -0.03 -4.20
64. D(H 12,C 2,C 1,C 0) -120.23 0.000109 -0.06 -120.29
65. D(H 11,C 2,C 1,H 10) 176.91 0.000051 0.01 176.92
66. D(C 3,C 2,C 1,H 10) -60.11 -0.000106 0.14 -59.97
67. D(H 13,C 3,C 2,H 11) 63.63 0.000048 0.08 63.71
68. D(C 4,C 3,C 2,H 12) 56.68 -0.000176 0.13 56.81
69. D(C 4,C 3,C 2,H 11) -58.82 -0.000068 0.07 -58.75
70. D(H 13,C 3,C 2,C 1) -59.40 0.000180 -0.04 -59.44
71. D(H 13,C 3,C 2,H 12) 179.12 -0.000060 0.14 179.26
72. D(C 4,C 3,C 2,C 1) 178.15 0.000064 -0.05 178.10
73. D(H 15,C 4,C 3,H 14) 178.39 0.000016 -0.67 177.72
74. D(H 15,C 4,C 3,H 13) -65.61 -0.000044 -0.68 -66.29
75. D(H 15,C 4,C 3,C 2) 56.44 0.000111 -0.69 55.75
76. D(C 5,C 4,C 3,H 14) -59.93 0.000119 -0.69 -60.62
77. D(C 5,C 4,C 3,H 13) 56.07 0.000059 -0.69 55.38
78. D(C 5,C 4,C 3,C 2) 178.12 0.000214 -0.70 177.42
79. D(H 17,C 5,C 4,H 15) 63.68 -0.000077 0.21 63.89
80. D(H 17,C 5,C 4,C 3) -58.16 0.000090 0.14 -58.02
81. D(C 6,C 5,C 4,H 16) -59.55 -0.000024 0.19 -59.35
82. D(C 6,C 5,C 4,H 15) -174.57 -0.000084 0.21 -174.36
83. D(H 17,C 5,C 4,H 16) 178.70 -0.000016 0.20 178.89
84. D(C 6,C 5,C 4,C 3) 63.59 0.000082 0.13 63.73
85. D(H 19,C 6,C 5,C 4) -62.36 0.000244 -0.73 -63.10
86. D(C 7,C 6,C 5,H 18) -5.84 -0.000341 -0.66 -6.50
87. D(C 7,C 6,C 5,H 17) -121.26 0.000200 -0.85 -122.11
88. D(C 7,C 6,C 5,C 4) 117.42 0.000394 -0.88 116.54
89. D(H 19,C 6,C 5,H 17) 58.96 0.000050 -0.70 58.25
90. D(H 21,C 7,C 6,H 19) -0.17 0.000025 0.02 -0.15
91. D(H 21,C 7,C 6,C 5) -179.94 -0.000128 0.17 -179.77
92. D(H 20,C 7,C 6,H 19) -179.88 0.000020 0.03 -179.84
93. D(H 20,C 7,C 6,C 5) 0.35 -0.000133 0.19 0.54
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.574 %)
Internal coordinates : 0.000 s ( 0.463 %)
B/P matrices and projection : 0.003 s (63.037 %)
Hessian update/contruction : 0.001 s (12.444 %)
Making the step : 0.001 s (14.574 %)
Converting the step to Cartesian: 0.000 s ( 1.611 %)
Storing new data : 0.000 s ( 0.648 %)
Checking convergence : 0.000 s ( 0.537 %)
Final printing : 0.000 s ( 5.759 %)
Total time : 0.005 s
Time for energy+gradient : 9.445 s
Time for complete geometry iter : 10.010 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.907863 -0.574631 1.156931
C 2.588314 -0.685402 1.386636
C 1.558871 0.373974 1.114224
C 0.493014 -0.065213 0.095410
C -0.581481 0.998625 -0.146422
C -1.634948 0.623429 -1.207786
C -2.482294 -0.566011 -0.852849
C -3.812248 -0.539501 -0.658058
H 4.343224 0.352417 0.746431
H 4.603791 -1.400169 1.373197
H 2.197564 -1.636988 1.795585
H 2.057348 1.303034 0.760875
H 1.045045 0.640285 2.067074
H 0.992772 -0.321139 -0.865414
H 0.023169 -1.008473 0.451632
H -0.086917 1.943911 -0.461436
H -1.097693 1.226675 0.812608
H -1.105323 0.417576 -2.167360
H -2.291125 1.498965 -1.398716
H -1.953873 -1.531055 -0.741010
H -4.387290 0.396880 -0.759892
H -4.377783 -1.447194 -0.395563
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.384791 -1.085895 2.186283
1 C 6.0000 0 12.011 4.891205 -1.295222 2.620363
2 C 6.0000 0 12.011 2.945840 0.706709 2.105578
3 C 6.0000 0 12.011 0.931661 -0.123234 0.180298
4 C 6.0000 0 12.011 -1.098839 1.887128 -0.276697
5 C 6.0000 0 12.011 -3.089604 1.178110 -2.282385
6 C 6.0000 0 12.011 -4.690856 -1.069605 -1.611652
7 C 6.0000 0 12.011 -7.204104 -1.019508 -1.243549
8 H 1.0000 0 1.008 8.207504 0.665972 1.410550
9 H 1.0000 0 1.008 8.699903 -2.645936 2.594966
10 H 1.0000 0 1.008 4.152795 -3.093458 3.393164
11 H 1.0000 0 1.008 3.887824 2.462378 1.437846
12 H 1.0000 0 1.008 1.974849 1.209963 3.906205
13 H 1.0000 0 1.008 1.876067 -0.606865 -1.635396
14 H 1.0000 0 1.008 0.043782 -1.905738 0.853461
15 H 1.0000 0 1.008 -0.164250 3.673460 -0.871987
16 H 1.0000 0 1.008 -2.074339 2.318079 1.535607
17 H 1.0000 0 1.008 -2.088758 0.789105 -4.095717
18 H 1.0000 0 1.008 -4.329599 2.832633 -2.643190
19 H 1.0000 0 1.008 -3.692285 -2.893275 -1.400307
20 H 1.0000 0 1.008 -8.290777 0.749995 -1.435988
21 H 1.0000 0 1.008 -8.272812 -2.734800 -0.747505
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343965477453 0.00000000 0.00000000
C 2 1 0 1.502078330047 125.71602940 0.00000000
C 3 2 1 1.538479683796 113.17698268 118.90728172
C 4 3 2 1.531264574096 113.10371062 178.10417321
C 5 4 3 1.541771566814 114.77861953 177.41829014
C 6 5 4 1.502911452615 114.53538816 63.73130119
C 7 6 5 1.344404473452 125.19459711 116.53051758
H 1 2 3 1.103389302457 121.34797569 0.91312258
H 1 2 3 1.101181139121 121.67796728 180.62050844
H 2 1 3 1.106995999717 118.72196180 178.84506216
H 3 2 1 1.111974422540 109.85624834 355.79567533
H 3 2 1 1.114837876612 109.22891850 239.71085763
H 4 3 2 1.112851886066 109.04333100 300.55825310
H 4 3 2 1.112380128550 108.82170121 55.43804142
H 5 4 3 1.112381334382 108.85240153 55.75228509
H 5 4 3 1.112753578200 109.37772226 300.32060984
H 6 5 4 1.115194753938 108.22558305 301.97567715
H 6 5 4 1.110669197821 109.28005100 186.79659626
H 7 6 5 1.105914935359 116.42993396 296.90091834
H 8 7 6 1.103563713182 121.25434081 0.53555187
H 8 7 6 1.101199884870 121.75761646 180.22712784
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539726685830 0.00000000 0.00000000
C 2 1 0 2.838516675486 125.71602940 0.00000000
C 3 2 1 2.907305264976 113.17698268 118.90728172
C 4 3 2 2.893670683616 113.10371062 178.10417321
C 5 4 3 2.913526022344 114.77861953 177.41829014
C 6 5 4 2.840091048976 114.53538816 63.73130119
C 7 6 5 2.540556268042 125.19459711 116.53051758
H 1 2 3 2.085103600743 121.34797569 0.91312258
H 1 2 3 2.080930776778 121.67796728 180.62050844
H 2 1 3 2.091919270811 118.72196180 178.84506216
H 3 2 1 2.101327126526 109.85624834 355.79567533
H 3 2 1 2.106738270519 109.22891850 239.71085763
H 4 3 2 2.102985292283 109.04333100 300.55825310
H 4 3 2 2.102093799775 108.82170121 55.43804142
H 5 4 3 2.102096078467 108.85240153 55.75228509
H 5 4 3 2.102799517339 109.37772226 300.32060984
H 6 5 4 2.107412670928 108.22558305 301.97567715
H 6 5 4 2.098860609263 109.28005100 186.79659626
H 7 6 5 2.089876355241 116.42993396 296.90091834
H 8 7 6 2.085433189248 121.25434081 0.53555187
H 8 7 6 2.080966201110 121.75761646 180.22712784
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ( 0.1 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 ... 3585
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8973
la=0 lb=0: 1241 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 396 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.328384240761 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.302e-03
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 ... 93132
Total number of batches ... 1467
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.8 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: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5639595455495510 0.00e+00 9.91e-05 9.45e-04 3.30e-03 0.700 0.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -312.5639815651080653 -2.20e-05 3.22e-04 3.04e-03 2.61e-03 0.9
*** Restarting incremental Fock matrix formation ***
3 -312.5640393193136788 -5.78e-05 7.56e-05 4.67e-04 1.36e-04 0.5
4 -312.5640402139058551 -8.95e-07 4.21e-05 5.15e-04 1.28e-04 0.3
5 -312.5640399188531546 2.95e-07 3.21e-05 3.40e-04 2.15e-04 0.7
6 -312.5640403868191015 -4.68e-07 1.14e-05 9.63e-05 1.48e-05 0.8
7 -312.5640403710275450 1.58e-08 6.81e-06 5.95e-05 1.70e-05 0.2
8 -312.5640403998565944 -2.88e-08 1.51e-06 1.89e-05 3.32e-06 0.2
9 -312.5640403964445113 3.41e-09 9.95e-07 1.45e-05 8.88e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56404039889605 Eh -8505.29994 eV
Components:
Nuclear Repulsion : 341.32838424076112 Eh 9288.01753 eV
Electronic Energy : -653.89242463965707 Eh -17793.31747 eV
One Electron Energy: -1095.62283248028325 Eh -29813.41296 eV
Two Electron Energy: 441.73040784062613 Eh 12020.09549 eV
Virial components:
Potential Energy : -621.19195622588325 Eh -16903.49249 eV
Kinetic Energy : 308.62791582698719 Eh 8398.19255 eV
Virial Ratio : 2.01275362457528
DFT components:
N(Alpha) : 30.999973289168 electrons
N(Beta) : 30.999973289168 electrons
N(Total) : 61.999946578337 electrons
E(X) : -45.982442223752 Eh
E(C) : -2.007485114382 Eh
E(XC) : -47.989927338135 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4121e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4536e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.9531e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6060e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.8847e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2359e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 5 sec
Finished LeanSCF after 5.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016849545
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580889943932
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000366422 -0.000073805 0.000056305
2 C : 0.000209991 -0.000125748 0.000155406
3 C : 0.000114658 0.000088708 0.000170211
4 C : 0.000072217 -0.000024064 -0.000010100
5 C : -0.000011524 0.000264371 -0.000025074
6 C : -0.000104762 0.000134544 -0.000220386
7 C : -0.000279394 -0.000149587 -0.000118309
8 C : -0.000395009 -0.000132943 -0.000012188
9 H : 0.000088498 -0.000009224 0.000004624
10 H : 0.000060109 -0.000024259 0.000004832
11 H : 0.000055308 -0.000049116 0.000047097
12 H : 0.000047493 0.000025212 0.000030909
13 H : 0.000017893 0.000015374 0.000076657
14 H : 0.000037282 -0.000004768 -0.000046005
15 H : 0.000028576 -0.000031850 0.000028278
16 H : -0.000007558 0.000085761 -0.000027574
17 H : -0.000013974 0.000071167 0.000028356
18 H : -0.000015145 0.000024412 -0.000082913
19 H : -0.000030336 0.000041681 -0.000040912
20 H : -0.000091763 -0.000075069 -0.000032744
21 H : -0.000086063 -0.000018867 0.000003732
22 H : -0.000062918 -0.000031928 0.000009798
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 ... 0.0008999746
RMS gradient ... 0.0001107792
MAX gradient ... 0.0003950094
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000123382 -0.000093006 0.000051464
2 C : 0.000317443 0.000140361 -0.000206837
3 C : -0.000388626 -0.000259178 0.000262390
4 C : 0.000014563 0.000353577 -0.000298729
5 C : 0.000093974 -0.000033429 -0.000128353
6 C : -0.000372217 -0.000331213 0.000838003
7 C : 0.000094139 0.000445428 -0.000154704
8 C : -0.000006375 -0.000259799 -0.000104392
9 H : 0.000008164 -0.000058911 0.000037992
10 H : -0.000033360 0.000037847 -0.000016547
11 H : -0.000082581 0.000086951 -0.000013722
12 H : 0.000013705 0.000008886 0.000014596
13 H : 0.000045499 0.000066604 -0.000006725
14 H : 0.000008245 -0.000119400 0.000068759
15 H : 0.000107583 -0.000041673 0.000034068
16 H : 0.000048892 -0.000076068 -0.000076520
17 H : -0.000010435 -0.000076156 0.000014397
18 H : -0.000037021 0.000063185 -0.000144643
19 H : 0.000164101 0.000074543 -0.000231977
20 H : -0.000008150 0.000031165 0.000106845
21 H : 0.000113831 -0.000016022 0.000021625
22 H : 0.000032008 0.000056307 -0.000066987
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001286692 -0.0006171994 -0.0001087719
Norm of the Cartesian gradient ... 0.0014860424
RMS gradient ... 0.0001829192
MAX gradient ... 0.0008380033
-------
TIMINGS
-------
Total SCF gradient time .... 1.250 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.076 sec ( 6.1%)
RI-J Coulomb gradient .... 0.221 sec ( 17.7%)
XC gradient .... 0.908 sec ( 72.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580889944 Eh
Current gradient norm .... 0.001486042 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 .... 0.999458231
Lowest eigenvalues of augmented Hessian:
-0.000012844 0.006866502 0.012842237 0.012893152 0.013170392
Length of the computed step .... 0.032930510
The final length of the internal step .... 0.032930510
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0034147349
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0075661975 RMS(Int)= 0.0034141127
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006429
Previously predicted energy change .... -0.000019697
Actually observed energy change .... -0.000025509
Ratio of predicted to observed change .... 1.295075993
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000255090 0.0000050000 NO
RMS gradient 0.0001096349 0.0001000000 NO
MAX gradient 0.0003605874 0.0003000000 NO
RMS step 0.0034147349 0.0020000000 NO
MAX step 0.0138761288 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.16
Max(Dihed) 0.80 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,C 0) 1.3440 -0.000158 0.0001 1.3441
2. B(C 2,C 1) 1.5021 -0.000050 -0.0004 1.5016
3. B(C 3,C 2) 1.5385 -0.000117 -0.0002 1.5383
4. B(C 4,C 3) 1.5313 -0.000178 0.0002 1.5315
5. B(C 5,C 4) 1.5418 -0.000199 -0.0001 1.5417
6. B(C 6,C 5) 1.5029 -0.000361 0.0003 1.5033
7. B(C 7,C 6) 1.3444 -0.000156 -0.0001 1.3443
8. B(H 8,C 0) 1.1034 -0.000056 -0.0001 1.1033
9. B(H 9,C 0) 1.1012 -0.000054 0.0000 1.1012
10. B(H 10,C 1) 1.1070 -0.000054 -0.0001 1.1069
11. B(H 11,C 2) 1.1120 0.000012 -0.0002 1.1118
12. B(H 12,C 2) 1.1148 -0.000014 0.0002 1.1150
13. B(H 13,C 3) 1.1129 -0.000027 0.0001 1.1129
14. B(H 14,C 3) 1.1124 0.000001 -0.0002 1.1122
15. B(H 15,C 4) 1.1124 -0.000021 0.0000 1.1124
16. B(H 16,C 4) 1.1128 0.000001 -0.0001 1.1127
17. B(H 17,C 5) 1.1152 0.000093 -0.0003 1.1149
18. B(H 18,C 5) 1.1107 0.000001 -0.0000 1.1107
19. B(H 19,C 6) 1.1059 -0.000020 -0.0000 1.1059
20. B(H 20,C 7) 1.1036 -0.000075 -0.0001 1.1035
21. B(H 21,C 7) 1.1012 -0.000076 0.0000 1.1012
22. A(C 1,C 0,H 9) 121.68 -0.000016 0.01 121.69
23. A(C 1,C 0,H 8) 121.35 0.000043 0.02 121.36
24. A(H 8,C 0,H 9) 116.97 -0.000027 -0.02 116.95
25. A(C 0,C 1,H 10) 118.72 -0.000030 0.02 118.74
26. A(C 0,C 1,C 2) 125.72 0.000285 -0.09 125.63
27. A(C 2,C 1,H 10) 115.55 -0.000255 0.07 115.62
28. A(C 3,C 2,H 11) 109.79 0.000056 0.03 109.82
29. A(C 1,C 2,H 11) 109.86 0.000030 0.03 109.89
30. A(C 1,C 2,H 12) 109.23 0.000084 -0.06 109.17
31. A(C 1,C 2,C 3) 113.18 -0.000218 0.03 113.21
32. A(H 11,C 2,H 12) 106.18 -0.000059 0.02 106.20
33. A(C 3,C 2,H 12) 108.35 0.000118 -0.06 108.29
34. A(C 2,C 3,C 4) 113.10 0.000020 -0.04 113.06
35. A(H 13,C 3,H 14) 105.73 -0.000075 0.03 105.76
36. A(C 4,C 3,H 14) 110.08 0.000124 -0.01 110.06
37. A(C 2,C 3,H 14) 108.82 -0.000152 0.09 108.91
38. A(C 4,C 3,H 13) 109.79 0.000062 -0.04 109.75
39. A(C 2,C 3,H 13) 109.04 0.000013 -0.02 109.03
40. A(H 15,C 4,H 16) 106.03 0.000060 -0.04 105.99
41. A(C 5,C 4,H 16) 109.04 -0.000009 0.02 109.06
42. A(C 3,C 4,H 16) 109.38 -0.000005 0.01 109.39
43. A(C 5,C 4,H 15) 108.40 0.000027 -0.01 108.39
44. A(C 3,C 4,H 15) 108.85 -0.000051 0.07 108.92
45. A(C 3,C 4,C 5) 114.78 -0.000015 -0.04 114.73
46. A(C 6,C 5,H 18) 109.35 0.000288 -0.12 109.23
47. A(C 4,C 5,H 18) 109.28 -0.000025 -0.06 109.22
48. A(C 6,C 5,H 17) 108.96 -0.000077 0.05 109.01
49. A(C 4,C 5,H 17) 108.23 -0.000162 0.09 108.31
50. A(C 4,C 5,C 6) 114.54 0.000245 -0.11 114.43
51. A(H 17,C 5,H 18) 106.15 -0.000319 0.16 106.31
52. A(C 5,C 6,C 7) 125.19 0.000203 -0.06 125.13
53. A(C 7,C 6,H 19) 118.37 -0.000121 0.03 118.40
54. A(C 5,C 6,H 19) 116.43 -0.000081 0.03 116.46
55. A(H 20,C 7,H 21) 116.99 0.000054 -0.05 116.93
56. A(C 6,C 7,H 21) 121.76 0.000059 -0.00 121.75
57. A(C 6,C 7,H 20) 121.25 -0.000112 0.06 121.31
58. D(H 10,C 1,C 0,H 9) -0.53 0.000004 0.00 -0.53
59. D(H 10,C 1,C 0,H 8) 179.76 0.000001 0.00 179.76
60. D(C 2,C 1,C 0,H 8) 0.91 0.000013 -0.00 0.91
61. D(C 2,C 1,C 0,H 9) -179.38 0.000017 -0.01 -179.39
62. D(C 3,C 2,C 1,C 0) 118.91 -0.000046 0.09 118.99
63. D(H 11,C 2,C 1,C 0) -4.20 0.000014 0.00 -4.20
64. D(H 12,C 2,C 1,C 0) -120.29 0.000020 -0.01 -120.30
65. D(H 11,C 2,C 1,H 10) 176.92 0.000024 -0.01 176.91
66. D(C 3,C 2,C 1,H 10) -59.97 -0.000035 0.08 -59.89
67. D(H 13,C 3,C 2,H 11) 63.70 0.000025 -0.04 63.66
68. D(C 4,C 3,C 2,H 12) 56.81 -0.000052 0.05 56.86
69. D(C 4,C 3,C 2,H 11) -58.75 -0.000078 0.04 -58.71
70. D(H 13,C 3,C 2,C 1) -59.44 0.000099 -0.13 -59.57
71. D(H 13,C 3,C 2,H 12) 179.26 0.000050 -0.03 179.23
72. D(C 4,C 3,C 2,C 1) 178.10 -0.000004 -0.04 178.06
73. D(H 15,C 4,C 3,H 14) 177.72 0.000004 -0.38 177.33
74. D(H 15,C 4,C 3,H 13) -66.29 0.000021 -0.38 -66.67
75. D(H 15,C 4,C 3,C 2) 55.75 0.000096 -0.45 55.30
76. D(C 5,C 4,C 3,H 14) -60.62 -0.000010 -0.37 -60.99
77. D(C 5,C 4,C 3,H 13) 55.38 0.000007 -0.37 55.01
78. D(C 5,C 4,C 3,C 2) 177.42 0.000082 -0.45 176.97
79. D(H 17,C 5,C 4,H 15) 63.89 -0.000006 -0.02 63.87
80. D(H 17,C 5,C 4,C 3) -58.02 0.000050 -0.07 -58.09
81. D(C 6,C 5,C 4,H 16) -59.35 0.000020 -0.01 -59.36
82. D(C 6,C 5,C 4,H 15) -174.36 -0.000061 0.04 -174.32
83. D(H 17,C 5,C 4,H 16) 178.89 0.000075 -0.06 178.83
84. D(C 6,C 5,C 4,C 3) 63.73 -0.000005 -0.02 63.72
85. D(H 19,C 6,C 5,C 4) -63.10 0.000156 -0.70 -63.80
86. D(C 7,C 6,C 5,H 18) -6.50 -0.000139 -0.57 -7.06
87. D(C 7,C 6,C 5,H 17) -122.12 0.000125 -0.72 -122.84
88. D(C 7,C 6,C 5,C 4) 116.53 0.000226 -0.80 115.74
89. D(H 19,C 6,C 5,H 17) 58.26 0.000056 -0.63 57.63
90. D(H 21,C 7,C 6,H 19) -0.15 0.000000 0.04 -0.11
91. D(H 21,C 7,C 6,C 5) -179.77 -0.000070 0.13 -179.64
92. D(H 20,C 7,C 6,H 19) -179.84 -0.000001 0.05 -179.80
93. D(H 20,C 7,C 6,C 5) 0.54 -0.000072 0.14 0.68
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.703 %)
Internal coordinates : 0.000 s ( 0.815 %)
B/P matrices and projection : 0.001 s (35.616 %)
Hessian update/contruction : 0.000 s (12.403 %)
Making the step : 0.001 s (31.618 %)
Converting the step to Cartesian: 0.000 s ( 2.518 %)
Storing new data : 0.000 s ( 0.926 %)
Checking convergence : 0.000 s ( 1.148 %)
Final printing : 0.000 s (14.217 %)
Total time : 0.003 s
Time for energy+gradient : 10.204 s
Time for complete geometry iter : 10.946 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.906135 -0.574006 1.157025
C 2.586717 -0.684770 1.388205
C 1.558377 0.374193 1.112510
C 0.490404 -0.067500 0.097307
C -0.583005 0.997426 -0.145813
C -1.632429 0.623951 -1.211706
C -2.479450 -0.567026 -0.859716
C -3.807522 -0.538035 -0.653694
H 4.340891 0.351731 0.743104
H 4.602842 -1.398335 1.375479
H 2.196592 -1.634934 1.800647
H 2.056940 1.301720 0.755778
H 1.045487 0.643389 2.065240
H 0.988340 -0.325923 -0.863856
H 0.019467 -1.008998 0.456232
H -0.088211 1.943889 -0.456994
H -1.102452 1.223601 0.811843
H -1.100908 0.420902 -2.170514
H -2.290728 1.498643 -1.399150
H -1.952449 -1.534023 -0.758938
H -4.381677 0.399925 -0.744885
H -4.373361 -1.445823 -0.392008
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.381525 -1.084714 2.186461
1 C 6.0000 0 12.011 4.888187 -1.294028 2.623327
2 C 6.0000 0 12.011 2.944905 0.707123 2.102340
3 C 6.0000 0 12.011 0.926730 -0.127556 0.183883
4 C 6.0000 0 12.011 -1.101720 1.884861 -0.275546
5 C 6.0000 0 12.011 -3.084844 1.179096 -2.289792
6 C 6.0000 0 12.011 -4.685482 -1.071523 -1.624628
7 C 6.0000 0 12.011 -7.195175 -1.016739 -1.235302
8 H 1.0000 0 1.008 8.203095 0.664676 1.404263
9 H 1.0000 0 1.008 8.698111 -2.642471 2.599278
10 H 1.0000 0 1.008 4.150957 -3.089578 3.402730
11 H 1.0000 0 1.008 3.887053 2.459895 1.428213
12 H 1.0000 0 1.008 1.975685 1.215828 3.902738
13 H 1.0000 0 1.008 1.867693 -0.615905 -1.632451
14 H 1.0000 0 1.008 0.036786 -1.906729 0.862153
15 H 1.0000 0 1.008 -0.166695 3.673419 -0.863593
16 H 1.0000 0 1.008 -2.083332 2.312271 1.534161
17 H 1.0000 0 1.008 -2.080414 0.795390 -4.101676
18 H 1.0000 0 1.008 -4.328849 2.832024 -2.644010
19 H 1.0000 0 1.008 -3.689594 -2.898883 -1.434185
20 H 1.0000 0 1.008 -8.280169 0.755749 -1.407629
21 H 1.0000 0 1.008 -8.264454 -2.732210 -0.740787
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344089315031 0.00000000 0.00000000
C 2 1 0 1.501630510471 125.63024234 0.00000000
C 3 2 1 1.538277339218 113.21114220 118.99311007
C 4 3 2 1.531463560651 113.06149006 178.06305772
C 5 4 3 1.541720913967 114.73356050 176.97156411
C 6 5 4 1.503251802735 114.42964993 63.71557176
C 7 6 5 1.344269824511 125.13254606 115.73371084
H 1 2 3 1.103328012404 121.36432195 0.90802952
H 1 2 3 1.101200523398 121.68557533 180.61235464
H 2 1 3 1.106850545674 118.73949432 178.85345390
H 3 2 1 1.111813941871 109.88536580 355.79849797
H 3 2 1 1.114995887956 109.17121108 239.70178215
H 4 3 2 1.112904242306 109.02756486 300.43204326
H 4 3 2 1.112217560791 108.90810803 55.38076977
H 5 4 3 1.112406634174 108.92210654 55.29682406
H 5 4 3 1.112692247383 109.38559557 299.87217484
H 6 5 4 1.114924182799 108.31076272 301.90408441
H 6 5 4 1.110665929534 109.22921108 186.51633676
H 7 6 5 1.105879698565 116.46133958 296.19840274
H 8 7 6 1.103511890843 121.31169245 0.67765932
H 8 7 6 1.101240835020 121.75370820 180.36192265
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539960704937 0.00000000 0.00000000
C 2 1 0 2.837670419131 125.63024234 0.00000000
C 3 2 1 2.906922889138 113.21114220 118.99311007
C 4 3 2 2.894046713709 113.06149006 178.06305772
C 5 4 3 2.913430302336 114.73356050 176.97156411
C 6 5 4 2.840734217493 114.42964993 63.71557176
C 7 6 5 2.540301818421 125.13254606 115.73371084
H 1 2 3 2.084987779327 121.36432195 0.90802952
H 1 2 3 2.080967407753 121.68557533 180.61235464
H 2 1 3 2.091644402505 118.73949432 178.85345390
H 3 2 1 2.101023862011 109.88536580 355.79849797
H 3 2 1 2.107036868684 109.17121108 239.70178215
H 4 3 2 2.103084231237 109.02756486 300.43204326
H 4 3 2 2.101786591233 108.90810803 55.38076977
H 5 4 3 2.102143888146 108.92210654 55.29682406
H 5 4 3 2.102683618890 109.38559557 299.87217484
H 6 5 4 2.106901365576 108.31076272 301.90408441
H 6 5 4 2.098854433096 109.22921108 186.51633676
H 7 6 5 2.089809767351 116.46133958 296.19840274
H 8 7 6 2.085335259218 121.31169245 0.67765932
H 8 7 6 2.081043585678 121.75370820 180.36192265
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3585
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8971
la=0 lb=0: 1241 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 396 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.404234942835 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.298e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 93128
Total number of batches ... 1467
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5639670564830794 0.00e+00 9.04e-05 1.10e-03 3.86e-03 0.700 0.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -312.5639873076116828 -2.03e-05 2.97e-04 3.54e-03 3.05e-03 1.0
*** Restarting incremental Fock matrix formation ***
3 -312.5640410763910495 -5.38e-05 7.00e-05 5.19e-04 1.62e-04 0.9
4 -312.5640421484130229 -1.07e-06 2.58e-05 2.80e-04 6.37e-05 0.3
5 -312.5640419465701143 2.02e-07 1.91e-05 2.10e-04 1.52e-04 0.1
6 -312.5640421965844098 -2.50e-07 4.54e-06 4.38e-05 5.76e-06 0.1
7 -312.5640421949193524 1.67e-09 2.65e-06 2.80e-05 7.10e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56404219866488 Eh -8505.29999 eV
Components:
Nuclear Repulsion : 341.40423494283527 Eh 9290.08153 eV
Electronic Energy : -653.96827714150015 Eh -17795.38152 eV
One Electron Energy: -1095.77538918847586 Eh -29817.56424 eV
Two Electron Energy: 441.80711204697570 Eh 12022.18271 eV
Virial components:
Potential Energy : -621.19341518994349 Eh -16903.53219 eV
Kinetic Energy : 308.62937299127861 Eh 8398.23220 eV
Virial Ratio : 2.01274884878666
DFT components:
N(Alpha) : 30.999972667744 electrons
N(Beta) : 30.999972667744 electrons
N(Total) : 61.999945335489 electrons
E(X) : -45.982793630010 Eh
E(C) : -2.007514732035 Eh
E(XC) : -47.990308362045 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.6651e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8044e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6455e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0468e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.0953e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.0760e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 4 sec
Finished LeanSCF after 4.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016856542
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580898740295
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000366365 -0.000073593 0.000056230
2 C : 0.000210090 -0.000125526 0.000155722
3 C : 0.000114936 0.000088862 0.000169988
4 C : 0.000072269 -0.000024483 -0.000009094
5 C : -0.000011373 0.000264454 -0.000024528
6 C : -0.000104628 0.000134775 -0.000221070
7 C : -0.000279026 -0.000149544 -0.000119797
8 C : -0.000396247 -0.000132971 -0.000011714
9 H : 0.000088490 -0.000009233 0.000004589
10 H : 0.000060117 -0.000024261 0.000004858
11 H : 0.000055261 -0.000049038 0.000047183
12 H : 0.000047673 0.000025182 0.000030807
13 H : 0.000017943 0.000015422 0.000076461
14 H : 0.000037284 -0.000004976 -0.000045675
15 H : 0.000028549 -0.000032058 0.000028720
16 H : -0.000007513 0.000085866 -0.000027347
17 H : -0.000013825 0.000071132 0.000028541
18 H : -0.000015082 0.000024550 -0.000083297
19 H : -0.000030308 0.000041544 -0.000041107
20 H : -0.000091361 -0.000075157 -0.000033369
21 H : -0.000086503 -0.000018885 0.000003936
22 H : -0.000063113 -0.000032061 0.000009962
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 ... 0.0009008898
RMS gradient ... 0.0001108919
MAX gradient ... 0.0003962475
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000094345 0.000090485 -0.000022505
2 C : -0.000134830 0.000046658 -0.000043161
3 C : 0.000021605 -0.000120003 -0.000122231
4 C : -0.000038766 -0.000021106 -0.000030972
5 C : -0.000019389 0.000032346 -0.000005055
6 C : 0.000054030 -0.000204589 0.000376171
7 C : -0.000067545 0.000285665 -0.000035536
8 C : 0.000213542 -0.000038846 -0.000137987
9 H : 0.000032032 -0.000101008 0.000055917
10 H : -0.000022353 0.000045996 -0.000027292
11 H : -0.000028059 0.000125465 -0.000035297
12 H : -0.000009987 -0.000027556 0.000055090
13 H : -0.000008390 -0.000022496 0.000047078
14 H : 0.000013361 -0.000076418 0.000048877
15 H : 0.000084122 0.000018528 -0.000026621
16 H : -0.000065163 -0.000008225 -0.000038486
17 H : 0.000041654 -0.000035287 0.000005718
18 H : -0.000064997 -0.000033508 -0.000077055
19 H : 0.000033100 0.000028298 -0.000033808
20 H : -0.000001438 0.000040332 0.000069280
21 H : 0.000047419 -0.000096350 0.000023865
22 H : 0.000014397 0.000071620 -0.000045989
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001335468 -0.0006140818 -0.0001053391
Norm of the Cartesian gradient ... 0.0007222628
RMS gradient ... 0.0000889044
MAX gradient ... 0.0003761711
-------
TIMINGS
-------
Total SCF gradient time .... 1.091 sec
Densities .... 0.003 sec ( 0.3%)
One electron gradient .... 0.067 sec ( 6.1%)
RI-J Coulomb gradient .... 0.190 sec ( 17.4%)
XC gradient .... 0.789 sec ( 72.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580898740 Eh
Current gradient norm .... 0.000722263 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 .... 0.999544783
Lowest eigenvalues of augmented Hessian:
-0.000006481 0.004642578 0.012376245 0.012845237 0.012902071
Length of the computed step .... 0.030183695
The final length of the internal step .... 0.030183695
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0031299033
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0077294828 RMS(Int)= 0.0031297539
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003243
Previously predicted energy change .... -0.000006429
Actually observed energy change .... -0.000008796
Ratio of predicted to observed change .... 1.368211192
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000087964 0.0000050000 NO
RMS gradient 0.0000895301 0.0001000000 YES
MAX gradient 0.0003372672 0.0003000000 NO
RMS step 0.0031299033 0.0020000000 NO
MAX step 0.0134113238 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.10
Max(Dihed) 0.77 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,C 0) 1.3441 -0.000072 0.0001 1.3442
2. B(C 2,C 1) 1.5016 -0.000332 0.0001 1.5018
3. B(C 3,C 2) 1.5383 -0.000230 0.0002 1.5384
4. B(C 4,C 3) 1.5315 -0.000120 0.0002 1.5317
5. B(C 5,C 4) 1.5417 -0.000280 0.0003 1.5420
6. B(C 6,C 5) 1.5033 -0.000337 0.0006 1.5038
7. B(C 7,C 6) 1.3443 -0.000290 0.0001 1.3444
8. B(H 8,C 0) 1.1033 -0.000089 0.0001 1.1034
9. B(H 9,C 0) 1.1012 -0.000055 0.0001 1.1013
10. B(H 10,C 1) 1.1069 -0.000115 0.0000 1.1069
11. B(H 11,C 2) 1.1118 -0.000042 -0.0000 1.1118
12. B(H 12,C 2) 1.1150 0.000035 0.0000 1.1150
13. B(H 13,C 3) 1.1129 -0.000018 0.0001 1.1130
14. B(H 14,C 3) 1.1122 -0.000060 -0.0000 1.1122
15. B(H 15,C 4) 1.1124 -0.000025 0.0001 1.1125
16. B(H 16,C 4) 1.1127 -0.000022 0.0000 1.1127
17. B(H 17,C 5) 1.1149 0.000039 -0.0002 1.1147
18. B(H 18,C 5) 1.1107 0.000008 -0.0000 1.1106
19. B(H 19,C 6) 1.1059 -0.000029 0.0000 1.1059
20. B(H 20,C 7) 1.1035 -0.000109 0.0001 1.1036
21. B(H 21,C 7) 1.1012 -0.000074 0.0001 1.1013
22. A(C 1,C 0,H 9) 121.69 -0.000020 0.01 121.69
23. A(C 1,C 0,H 8) 121.36 0.000087 -0.01 121.35
24. A(H 8,C 0,H 9) 116.95 -0.000066 0.00 116.95
25. A(C 0,C 1,H 10) 118.74 0.000058 -0.00 118.74
26. A(C 0,C 1,C 2) 125.63 0.000033 -0.05 125.58
27. A(C 2,C 1,H 10) 115.62 -0.000092 0.05 115.68
28. A(C 3,C 2,H 11) 109.82 0.000085 -0.01 109.82
29. A(C 1,C 2,H 11) 109.89 0.000044 0.01 109.89
30. A(C 1,C 2,H 12) 109.17 0.000028 -0.03 109.15
31. A(C 1,C 2,C 3) 113.21 -0.000182 0.05 113.26
32. A(H 11,C 2,H 12) 106.20 -0.000017 0.01 106.21
33. A(C 3,C 2,H 12) 108.29 0.000051 -0.03 108.26
34. A(C 2,C 3,C 4) 113.06 -0.000128 -0.01 113.06
35. A(H 13,C 3,H 14) 105.76 -0.000064 0.03 105.79
36. A(C 4,C 3,H 14) 110.06 0.000103 -0.02 110.04
37. A(C 2,C 3,H 14) 108.91 -0.000012 0.06 108.96
38. A(C 4,C 3,H 13) 109.75 0.000082 -0.04 109.71
39. A(C 2,C 3,H 13) 109.03 0.000022 -0.01 109.02
40. A(H 15,C 4,H 16) 105.99 -0.000003 -0.03 105.96
41. A(C 5,C 4,H 16) 109.06 0.000083 -0.01 109.04
42. A(C 3,C 4,H 16) 109.39 0.000021 0.00 109.39
43. A(C 5,C 4,H 15) 108.39 -0.000001 0.01 108.40
44. A(C 3,C 4,H 15) 108.92 0.000110 0.02 108.94
45. A(C 3,C 4,C 5) 114.73 -0.000197 0.01 114.74
46. A(C 6,C 5,H 18) 109.24 0.000064 -0.07 109.16
47. A(C 4,C 5,H 18) 109.23 -0.000001 -0.04 109.19
48. A(C 6,C 5,H 17) 109.01 -0.000065 0.05 109.06
49. A(C 4,C 5,H 17) 108.31 0.000013 0.04 108.35
50. A(C 4,C 5,C 6) 114.43 0.000044 -0.07 114.36
51. A(H 17,C 5,H 18) 106.31 -0.000065 0.10 106.41
52. A(C 5,C 6,C 7) 125.13 0.000056 -0.04 125.09
53. A(C 7,C 6,H 19) 118.40 -0.000030 0.02 118.43
54. A(C 5,C 6,H 19) 116.46 -0.000026 0.02 116.48
55. A(H 20,C 7,H 21) 116.93 -0.000029 -0.02 116.91
56. A(C 6,C 7,H 21) 121.75 0.000025 -0.01 121.75
57. A(C 6,C 7,H 20) 121.31 0.000005 0.03 121.34
58. D(H 10,C 1,C 0,H 9) -0.53 0.000013 -0.01 -0.55
59. D(H 10,C 1,C 0,H 8) 179.76 0.000009 -0.01 179.75
60. D(C 2,C 1,C 0,H 8) 0.91 0.000013 -0.03 0.87
61. D(C 2,C 1,C 0,H 9) -179.39 0.000017 -0.04 -179.43
62. D(C 3,C 2,C 1,C 0) 118.99 0.000009 0.06 119.05
63. D(H 11,C 2,C 1,C 0) -4.20 -0.000005 0.03 -4.18
64. D(H 12,C 2,C 1,C 0) -120.30 -0.000026 0.03 -120.27
65. D(H 11,C 2,C 1,H 10) 176.91 -0.000003 0.00 176.91
66. D(C 3,C 2,C 1,H 10) -59.89 0.000011 0.03 -59.86
67. D(H 13,C 3,C 2,H 11) 63.66 0.000006 -0.08 63.58
68. D(C 4,C 3,C 2,H 12) 56.86 0.000025 -0.03 56.83
69. D(C 4,C 3,C 2,H 11) -58.71 -0.000029 -0.02 -58.72
70. D(H 13,C 3,C 2,C 1) -59.57 0.000014 -0.12 -59.69
71. D(H 13,C 3,C 2,H 12) 179.23 0.000060 -0.10 179.13
72. D(C 4,C 3,C 2,C 1) 178.06 -0.000021 -0.05 178.01
73. D(H 15,C 4,C 3,H 14) 177.33 0.000014 -0.24 177.09
74. D(H 15,C 4,C 3,H 13) -66.67 0.000043 -0.24 -66.91
75. D(H 15,C 4,C 3,C 2) 55.30 0.000044 -0.30 55.00
76. D(C 5,C 4,C 3,H 14) -60.99 -0.000039 -0.21 -61.21
77. D(C 5,C 4,C 3,H 13) 55.01 -0.000010 -0.22 54.79
78. D(C 5,C 4,C 3,C 2) 176.97 -0.000009 -0.27 176.71
79. D(H 17,C 5,C 4,H 15) 63.87 0.000028 -0.13 63.74
80. D(H 17,C 5,C 4,C 3) -58.10 0.000019 -0.16 -58.26
81. D(C 6,C 5,C 4,H 16) -59.36 0.000024 -0.11 -59.47
82. D(C 6,C 5,C 4,H 15) -174.32 -0.000016 -0.07 -174.39
83. D(H 17,C 5,C 4,H 16) 178.83 0.000068 -0.16 178.66
84. D(C 6,C 5,C 4,C 3) 63.72 -0.000025 -0.11 63.61
85. D(H 19,C 6,C 5,C 4) -63.80 0.000068 -0.70 -64.50
86. D(C 7,C 6,C 5,H 18) -7.06 0.000008 -0.61 -7.67
87. D(C 7,C 6,C 5,H 17) -122.84 0.000086 -0.72 -123.56
88. D(C 7,C 6,C 5,C 4) 115.73 0.000087 -0.77 114.97
89. D(H 19,C 6,C 5,H 17) 57.63 0.000067 -0.65 56.98
90. D(H 21,C 7,C 6,H 19) -0.11 -0.000007 0.03 -0.08
91. D(H 21,C 7,C 6,C 5) -179.64 -0.000027 0.11 -179.53
92. D(H 20,C 7,C 6,H 19) -179.80 -0.000007 0.04 -179.76
93. D(H 20,C 7,C 6,C 5) 0.68 -0.000027 0.11 0.79
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.770 %)
Internal coordinates : 0.000 s ( 1.001 %)
B/P matrices and projection : 0.001 s (36.042 %)
Hessian update/contruction : 0.000 s ( 9.742 %)
Making the step : 0.001 s (32.229 %)
Converting the step to Cartesian: 0.000 s ( 2.965 %)
Storing new data : 0.000 s ( 1.040 %)
Checking convergence : 0.000 s ( 1.271 %)
Final printing : 0.000 s (14.902 %)
Total time : 0.003 s
Time for energy+gradient : 8.439 s
Time for complete geometry iter : 8.974 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.904997 -0.574359 1.158909
C 2.585473 -0.684681 1.390251
C 1.557919 0.374354 1.111158
C 0.488584 -0.068672 0.097729
C -0.584091 0.996960 -0.146885
C -1.631406 0.625040 -1.215828
C -2.477423 -0.568178 -0.866553
C -3.803532 -0.537863 -0.647789
H 4.339471 0.350272 0.742054
H 4.602009 -1.397756 1.380192
H 2.195485 -1.633701 1.805581
H 2.057166 1.300408 0.751659
H 1.045405 0.646567 2.063266
H 0.985588 -0.328543 -0.863585
H 0.016480 -1.008974 0.458222
H -0.088547 1.943951 -0.455448
H -1.105874 1.222283 0.809703
H -1.098849 0.425575 -2.174564
H -2.291746 1.498955 -1.399543
H -1.951337 -1.536908 -0.778365
H -4.376985 0.401736 -0.726778
H -4.368789 -1.446469 -0.387289
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.379375 -1.085381 2.190021
1 C 6.0000 0 12.011 4.885836 -1.293859 2.627194
2 C 6.0000 0 12.011 2.944041 0.707426 2.099783
3 C 6.0000 0 12.011 0.923290 -0.129771 0.184680
4 C 6.0000 0 12.011 -1.103773 1.883981 -0.277572
5 C 6.0000 0 12.011 -3.082911 1.181155 -2.297581
6 C 6.0000 0 12.011 -4.681651 -1.073700 -1.637549
7 C 6.0000 0 12.011 -7.187634 -1.016413 -1.224144
8 H 1.0000 0 1.008 8.200412 0.661918 1.402279
9 H 1.0000 0 1.008 8.696537 -2.641376 2.608184
10 H 1.0000 0 1.008 4.148865 -3.087247 3.412053
11 H 1.0000 0 1.008 3.887480 2.457415 1.420429
12 H 1.0000 0 1.008 1.975528 1.221834 3.899009
13 H 1.0000 0 1.008 1.862492 -0.620857 -1.631938
14 H 1.0000 0 1.008 0.031143 -1.906684 0.865914
15 H 1.0000 0 1.008 -0.167329 3.673535 -0.860672
16 H 1.0000 0 1.008 -2.089799 2.309779 1.530117
17 H 1.0000 0 1.008 -2.076524 0.804220 -4.109330
18 H 1.0000 0 1.008 -4.330772 2.832614 -2.644753
19 H 1.0000 0 1.008 -3.687492 -2.904335 -1.470896
20 H 1.0000 0 1.008 -8.271302 0.759171 -1.373412
21 H 1.0000 0 1.008 -8.255814 -2.733429 -0.731871
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344185234213 0.00000000 0.00000000
C 2 1 0 1.501770103374 125.57815405 0.00000000
C 3 2 1 1.538436837396 113.26225850 119.04867290
C 4 3 2 1.531678632498 113.05629795 178.01050431
C 5 4 3 1.542021856040 114.74338003 176.70531449
C 6 5 4 1.503830267677 114.35953990 63.60724540
C 7 6 5 1.344374329263 125.08796609 114.96499016
H 1 2 3 1.103394149266 121.35468928 0.87432678
H 1 2 3 1.101260635186 121.69268351 180.57175175
H 2 1 3 1.106900156917 118.73800342 178.87949814
H 3 2 1 1.111783771817 109.89058713 355.82389798
H 3 2 1 1.115025909367 109.14567097 239.72856365
H 4 3 2 1.112955364325 109.01579957 300.31171052
H 4 3 2 1.112207421381 108.96506506 55.32123582
H 5 4 3 1.112460415626 108.94018341 55.00178025
H 5 4 3 1.112693712115 109.39007268 299.60017803
H 6 5 4 1.114709798904 108.35409441 301.74428351
H 6 5 4 1.110642548272 109.18972500 186.23155005
H 7 6 5 1.105885080568 116.48363971 295.50037584
H 8 7 6 1.103599893762 121.33975640 0.78912560
H 8 7 6 1.101335497513 121.74634286 180.46824572
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540141965924 0.00000000 0.00000000
C 2 1 0 2.837934211487 125.57815405 0.00000000
C 3 2 1 2.907224297015 113.26225850 119.04867290
C 4 3 2 2.894453140601 113.05629795 178.01050431
C 5 4 3 2.913999000436 114.74338003 176.70531449
C 6 5 4 2.841827357812 114.35953990 63.60724540
C 7 6 5 2.540499303781 125.08796609 114.96499016
H 1 2 3 2.085112759884 121.35468928 0.87432678
H 1 2 3 2.081081002570 121.69268351 180.57175175
H 2 1 3 2.091738154168 118.73800342 178.87949814
H 3 2 1 2.100966848872 109.89058713 355.82389798
H 3 2 1 2.107093600930 109.14567097 239.72856365
H 4 3 2 2.103180837852 109.01579957 300.31171052
H 4 3 2 2.101767430524 108.96506506 55.32123582
H 5 4 3 2.102245520362 108.94018341 55.00178025
H 5 4 3 2.102686386834 109.39007268 299.60017803
H 6 5 4 2.106496238728 108.35409441 301.74428351
H 6 5 4 2.098810248914 109.18972500 186.23155005
H 7 6 5 2.089819937862 116.48363971 295.50037584
H 8 7 6 2.085501560635 121.33975640 0.78912560
H 8 7 6 2.081222471866 121.74634286 180.46824572
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3585
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8975
la=0 lb=0: 1241 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 396 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.406517038160 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.297e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 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 ... 93131
Total number of batches ... 1468
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5639620521210418 0.00e+00 9.32e-05 1.23e-03 4.35e-03 0.700 0.1
2 -312.5639842984712686 -2.22e-05 9.21e-05 1.19e-03 3.43e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -312.5640020838549162 -1.78e-05 2.49e-04 3.11e-03 2.53e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -312.5640446113449116 -4.25e-05 3.18e-05 2.16e-04 7.68e-05 0.1
5 -312.5640447880410875 -1.77e-07 2.01e-05 2.43e-04 6.44e-05 0.1
6 -312.5640447262246653 6.18e-08 1.49e-05 1.51e-04 1.02e-04 0.1
7 -312.5640448312038870 -1.05e-07 5.23e-06 5.24e-05 7.09e-06 0.1
8 -312.5640448257771595 5.43e-09 3.16e-06 3.25e-05 6.81e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56404483291044 Eh -8505.30006 eV
Components:
Nuclear Repulsion : 341.40651703815956 Eh 9290.14363 eV
Electronic Energy : -653.97056187107000 Eh -17795.44369 eV
One Electron Energy: -1095.78172070523487 Eh -29817.73652 eV
Two Electron Energy: 441.81115883416487 Eh 12022.29283 eV
Virial components:
Potential Energy : -621.19044986301719 Eh -16903.45150 eV
Kinetic Energy : 308.62640503010675 Eh 8398.15143 eV
Virial Ratio : 2.01275859660297
DFT components:
N(Alpha) : 30.999971774359 electrons
N(Beta) : 30.999971774359 electrons
N(Total) : 61.999943548719 electrons
E(X) : -45.982085743874 Eh
E(C) : -2.007450990072 Eh
E(XC) : -47.989536733946 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4267e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2493e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1611e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5265e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.8070e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0080e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016858232
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580903065321
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000366143 -0.000073543 0.000056389
2 C : 0.000209995 -0.000125349 0.000156062
3 C : 0.000114998 0.000088983 0.000169672
4 C : 0.000072598 -0.000024589 -0.000008466
5 C : -0.000011000 0.000264627 -0.000024375
6 C : -0.000104575 0.000135110 -0.000221646
7 C : -0.000278746 -0.000149611 -0.000121180
8 C : -0.000397261 -0.000133221 -0.000010802
9 H : 0.000088458 -0.000009276 0.000004619
10 H : 0.000060065 -0.000024262 0.000004921
11 H : 0.000055172 -0.000049009 0.000047290
12 H : 0.000047761 0.000025140 0.000030723
13 H : 0.000017926 0.000015481 0.000076318
14 H : 0.000037329 -0.000005109 -0.000045459
15 H : 0.000028607 -0.000032172 0.000028983
16 H : -0.000007436 0.000085892 -0.000027224
17 H : -0.000013614 0.000071143 0.000028612
18 H : -0.000015061 0.000024725 -0.000083624
19 H : -0.000030288 0.000041482 -0.000041277
20 H : -0.000090946 -0.000075286 -0.000033965
21 H : -0.000086901 -0.000018955 0.000004256
22 H : -0.000063225 -0.000032200 0.000010174
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 ... 0.0009016815
RMS gradient ... 0.0001109893
MAX gradient ... 0.0003972613
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000055263 0.000123317 -0.000040337
2 C : -0.000229287 -0.000040031 0.000063961
3 C : 0.000207537 0.000028199 -0.000217171
4 C : -0.000058207 -0.000163962 0.000112466
5 C : -0.000055530 0.000030738 0.000023988
6 C : 0.000262001 0.000006414 -0.000038442
7 C : -0.000107960 0.000056773 0.000051656
8 C : 0.000181515 0.000063823 -0.000117082
9 H : 0.000039428 -0.000061430 0.000033474
10 H : 0.000003266 0.000022133 -0.000011643
11 H : 0.000004125 0.000060176 -0.000019924
12 H : -0.000021510 -0.000021052 0.000051408
13 H : -0.000032383 -0.000055527 0.000042857
14 H : 0.000008150 -0.000016390 0.000010461
15 H : 0.000028564 0.000025501 -0.000041322
16 H : -0.000082996 0.000031465 0.000007201
17 H : 0.000052001 0.000001021 0.000009135
18 H : -0.000059484 -0.000060277 -0.000020156
19 H : -0.000056877 -0.000017657 0.000071231
20 H : 0.000008650 0.000022495 0.000031853
21 H : -0.000023804 -0.000071497 0.000015013
22 H : -0.000011937 0.000035767 -0.000018630
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001378528 -0.0006128801 -0.0001034745
Norm of the Cartesian gradient ... 0.0006446617
RMS gradient ... 0.0000793524
MAX gradient ... 0.0002620014
-------
TIMINGS
-------
Total SCF gradient time .... 0.763 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.032 sec ( 4.2%)
RI-J Coulomb gradient .... 0.163 sec ( 21.3%)
XC gradient .... 0.528 sec ( 69.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580903065 Eh
Current gradient norm .... 0.000644662 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 .... 0.999761907
Lowest eigenvalues of augmented Hessian:
-0.000002709 0.003355121 0.011301391 0.012848517 0.012902746
Length of the computed step .... 0.021825582
The final length of the internal step .... 0.021825582
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0022632074
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0061624547 RMS(Int)= 0.0022633476
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001355
Previously predicted energy change .... -0.000003243
Actually observed energy change .... -0.000004325
Ratio of predicted to observed change .... 1.333504879
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000043250 0.0000050000 YES
RMS gradient 0.0000561626 0.0001000000 YES
MAX gradient 0.0002341544 0.0003000000 YES
RMS step 0.0022632074 0.0020000000 NO
MAX step 0.0095489178 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 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,C 0) 1.3442 0.000007 0.0000 1.3442
2. B(C 2,C 1) 1.5018 -0.000234 0.0003 1.5021
3. B(C 3,C 2) 1.5384 -0.000116 0.0002 1.5386
4. B(C 4,C 3) 1.5317 -0.000010 0.0001 1.5317
5. B(C 5,C 4) 1.5420 -0.000138 0.0003 1.5423
6. B(C 6,C 5) 1.5038 -0.000104 0.0003 1.5042
7. B(C 7,C 6) 1.3444 -0.000154 0.0001 1.3445
8. B(H 8,C 0) 1.1034 -0.000044 0.0001 1.1035
9. B(H 9,C 0) 1.1013 -0.000018 0.0000 1.1013
10. B(H 10,C 1) 1.1069 -0.000064 0.0001 1.1070
11. B(H 11,C 2) 1.1118 -0.000040 0.0000 1.1118
12. B(H 12,C 2) 1.1150 0.000034 -0.0000 1.1150
13. B(H 13,C 3) 1.1130 -0.000001 0.0000 1.1130
14. B(H 14,C 3) 1.1122 -0.000047 0.0001 1.1123
15. B(H 15,C 4) 1.1125 -0.000012 0.0000 1.1125
16. B(H 16,C 4) 1.1127 -0.000017 0.0000 1.1127
17. B(H 17,C 5) 1.1147 -0.000003 -0.0001 1.1146
18. B(H 18,C 5) 1.1106 0.000008 -0.0000 1.1106
19. B(H 19,C 6) 1.1059 -0.000012 0.0000 1.1059
20. B(H 20,C 7) 1.1036 -0.000050 0.0001 1.1037
21. B(H 21,C 7) 1.1013 -0.000025 0.0001 1.1014
22. A(C 1,C 0,H 9) 121.69 -0.000012 0.01 121.70
23. A(C 1,C 0,H 8) 121.35 0.000072 -0.01 121.34
24. A(H 8,C 0,H 9) 116.95 -0.000060 0.01 116.96
25. A(C 0,C 1,H 10) 118.74 0.000065 -0.01 118.73
26. A(C 0,C 1,C 2) 125.58 -0.000094 -0.01 125.57
27. A(C 2,C 1,H 10) 115.68 0.000029 0.02 115.69
28. A(C 3,C 2,H 11) 109.81 0.000049 -0.02 109.79
29. A(C 1,C 2,H 11) 109.89 0.000030 -0.01 109.88
30. A(C 1,C 2,H 12) 109.15 -0.000014 0.00 109.15
31. A(C 1,C 2,C 3) 113.26 -0.000058 0.03 113.29
32. A(H 11,C 2,H 12) 106.21 0.000011 -0.00 106.21
33. A(C 3,C 2,H 12) 108.26 -0.000015 0.00 108.26
34. A(C 2,C 3,C 4) 113.06 -0.000102 0.01 113.07
35. A(H 13,C 3,H 14) 105.79 -0.000028 0.02 105.81
36. A(C 4,C 3,H 14) 110.04 0.000041 -0.02 110.02
37. A(C 2,C 3,H 14) 108.97 0.000048 0.01 108.98
38. A(C 4,C 3,H 13) 109.71 0.000036 -0.02 109.69
39. A(C 2,C 3,H 13) 109.02 0.000009 -0.00 109.02
40. A(H 15,C 4,H 16) 105.96 -0.000039 -0.01 105.95
41. A(C 5,C 4,H 16) 109.04 0.000095 -0.02 109.02
42. A(C 3,C 4,H 16) 109.39 0.000006 0.00 109.39
43. A(C 5,C 4,H 15) 108.40 -0.000016 0.01 108.41
44. A(C 3,C 4,H 15) 108.94 0.000112 -0.01 108.93
45. A(C 3,C 4,C 5) 114.74 -0.000151 0.03 114.77
46. A(C 6,C 5,H 18) 109.16 -0.000099 -0.01 109.16
47. A(C 4,C 5,H 18) 109.19 0.000027 -0.02 109.17
48. A(C 6,C 5,H 17) 109.06 -0.000037 0.03 109.09
49. A(C 4,C 5,H 17) 108.35 0.000082 -0.00 108.35
50. A(C 4,C 5,C 6) 114.36 -0.000044 -0.03 114.33
51. A(H 17,C 5,H 18) 106.41 0.000082 0.03 106.44
52. A(C 5,C 6,C 7) 125.09 -0.000021 -0.02 125.07
53. A(C 7,C 6,H 19) 118.43 0.000018 0.01 118.43
54. A(C 5,C 6,H 19) 116.48 0.000003 0.01 116.49
55. A(H 20,C 7,H 21) 116.91 -0.000064 0.00 116.91
56. A(C 6,C 7,H 21) 121.75 -0.000002 -0.00 121.74
57. A(C 6,C 7,H 20) 121.34 0.000065 0.00 121.34
58. D(H 10,C 1,C 0,H 9) -0.55 0.000008 -0.01 -0.56
59. D(H 10,C 1,C 0,H 8) 179.75 0.000007 -0.01 179.75
60. D(C 2,C 1,C 0,H 8) 0.87 0.000004 -0.03 0.85
61. D(C 2,C 1,C 0,H 9) -179.43 0.000005 -0.03 -179.46
62. D(C 3,C 2,C 1,C 0) 119.05 0.000031 0.02 119.06
63. D(H 11,C 2,C 1,C 0) -4.18 -0.000013 0.03 -4.14
64. D(H 12,C 2,C 1,C 0) -120.27 -0.000035 0.04 -120.23
65. D(H 11,C 2,C 1,H 10) 176.91 -0.000017 0.01 176.93
66. D(C 3,C 2,C 1,H 10) -59.86 0.000028 -0.00 -59.86
67. D(H 13,C 3,C 2,H 11) 63.58 0.000000 -0.08 63.50
68. D(C 4,C 3,C 2,H 12) 56.83 0.000047 -0.07 56.76
69. D(C 4,C 3,C 2,H 11) -58.72 0.000016 -0.06 -58.78
70. D(H 13,C 3,C 2,C 1) -59.69 -0.000034 -0.07 -59.75
71. D(H 13,C 3,C 2,H 12) 179.13 0.000031 -0.09 179.04
72. D(C 4,C 3,C 2,C 1) 178.01 -0.000018 -0.05 177.96
73. D(H 15,C 4,C 3,H 14) 177.09 0.000016 -0.08 177.01
74. D(H 15,C 4,C 3,H 13) -66.91 0.000027 -0.08 -66.99
75. D(H 15,C 4,C 3,C 2) 55.00 -0.000005 -0.09 54.91
76. D(C 5,C 4,C 3,H 14) -61.21 -0.000024 -0.06 -61.26
77. D(C 5,C 4,C 3,H 13) 54.79 -0.000013 -0.06 54.74
78. D(C 5,C 4,C 3,C 2) 176.71 -0.000045 -0.06 176.64
79. D(H 17,C 5,C 4,H 15) 63.74 0.000035 -0.15 63.59
80. D(H 17,C 5,C 4,C 3) -58.26 0.000004 -0.16 -58.42
81. D(C 6,C 5,C 4,H 16) -59.47 0.000014 -0.14 -59.61
82. D(C 6,C 5,C 4,H 15) -174.39 0.000019 -0.13 -174.52
83. D(H 17,C 5,C 4,H 16) 178.66 0.000031 -0.16 178.50
84. D(C 6,C 5,C 4,C 3) 63.61 -0.000012 -0.14 63.47
85. D(H 19,C 6,C 5,C 4) -64.50 0.000009 -0.50 -65.00
86. D(C 7,C 6,C 5,H 18) -7.67 0.000076 -0.50 -8.17
87. D(C 7,C 6,C 5,H 17) -123.56 0.000053 -0.54 -124.10
88. D(C 7,C 6,C 5,C 4) 114.96 0.000005 -0.55 114.42
89. D(H 19,C 6,C 5,H 17) 56.98 0.000058 -0.50 56.48
90. D(H 21,C 7,C 6,H 19) -0.08 -0.000005 0.01 -0.06
91. D(H 21,C 7,C 6,C 5) -179.53 -0.000001 0.06 -179.47
92. D(H 20,C 7,C 6,H 19) -179.76 -0.000007 0.02 -179.74
93. D(H 20,C 7,C 6,C 5) 0.79 -0.000002 0.06 0.85
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.864 %)
Internal coordinates : 0.000 s ( 1.080 %)
B/P matrices and projection : 0.001 s (38.505 %)
Hessian update/contruction : 0.000 s (10.112 %)
Making the step : 0.001 s (30.294 %)
Converting the step to Cartesian: 0.000 s ( 3.025 %)
Storing new data : 0.000 s ( 1.080 %)
Checking convergence : 0.000 s ( 1.296 %)
Final printing : 0.000 s (13.656 %)
Total time : 0.002 s
Time for energy+gradient : 4.835 s
Time for complete geometry iter : 5.380 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.903917 -0.575473 1.161188
C 2.584154 -0.684823 1.391754
C 1.557265 0.374679 1.110388
C 0.487721 -0.068529 0.096985
C -0.584576 0.997339 -0.148701
C -1.631405 0.626161 -1.218772
C -2.475917 -0.569063 -0.871286
C -3.800417 -0.538829 -0.642223
H 4.338859 0.348402 0.742948
H 4.600521 -1.398719 1.384495
H 2.193589 -1.633121 1.808427
H 2.057536 1.299677 0.749457
H 1.044656 0.649064 2.061775
H 0.984726 -0.328998 -0.864188
H 0.014803 -1.008306 0.457958
H -0.088281 1.944301 -0.456296
H -1.107448 1.222606 0.807333
H -1.098446 0.429579 -2.177775
H -2.293037 1.499557 -1.400130
H -1.950036 -1.538773 -0.793083
H -4.373645 0.401782 -0.711373
H -4.364539 -1.448515 -0.382785
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.377335 -1.087486 2.194328
1 C 6.0000 0 12.011 4.883343 -1.294127 2.630033
2 C 6.0000 0 12.011 2.942804 0.708041 2.098330
3 C 6.0000 0 12.011 0.921660 -0.129501 0.183275
4 C 6.0000 0 12.011 -1.104688 1.884698 -0.281004
5 C 6.0000 0 12.011 -3.082909 1.183274 -2.303144
6 C 6.0000 0 12.011 -4.678805 -1.075373 -1.646492
7 C 6.0000 0 12.011 -7.181747 -1.018240 -1.213627
8 H 1.0000 0 1.008 8.199255 0.658385 1.403969
9 H 1.0000 0 1.008 8.693725 -2.643196 2.616317
10 H 1.0000 0 1.008 4.145283 -3.086152 3.417432
11 H 1.0000 0 1.008 3.888179 2.456033 1.416269
12 H 1.0000 0 1.008 1.974113 1.226554 3.896190
13 H 1.0000 0 1.008 1.860863 -0.621716 -1.633079
14 H 1.0000 0 1.008 0.027973 -1.905423 0.865415
15 H 1.0000 0 1.008 -0.166826 3.674196 -0.862275
16 H 1.0000 0 1.008 -2.092773 2.310390 1.525638
17 H 1.0000 0 1.008 -2.075762 0.811787 -4.115398
18 H 1.0000 0 1.008 -4.333213 2.833752 -2.645863
19 H 1.0000 0 1.008 -3.685034 -2.907860 -1.498710
20 H 1.0000 0 1.008 -8.264992 0.759258 -1.344301
21 H 1.0000 0 1.008 -8.247783 -2.737296 -0.723358
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344207599267 0.00000000 0.00000000
C 2 1 0 1.502068944013 125.57074308 0.00000000
C 3 2 1 1.538617284791 113.29217003 119.06382045
C 4 3 2 1.531749971267 113.06813140 177.96215553
C 5 4 3 1.542295838951 114.76976611 176.64160156
C 6 5 4 1.504163518996 114.33277007 63.46768591
C 7 6 5 1.344500879068 125.07071427 114.41807486
H 1 2 3 1.103469129792 121.33972418 0.84737497
H 1 2 3 1.101297703781 121.69770390 180.54195354
H 2 1 3 1.106990498614 118.72787891 178.89897592
H 3 2 1 1.111828619840 109.87879283 355.85590818
H 3 2 1 1.114985244368 109.15061020 239.76716610
H 4 3 2 1.112974012001 109.01463205 300.24667712
H 4 3 2 1.112265593973 108.97703437 55.28303878
H 5 4 3 1.112501797674 108.92677158 54.91161675
H 5 4 3 1.112717591824 109.39137911 299.52386210
H 6 5 4 1.114619827703 108.35178375 301.58328533
H 6 5 4 1.110616249136 109.17105327 186.04859551
H 7 6 5 1.105895410679 116.49446042 294.99805071
H 8 7 6 1.103685733880 121.34165649 0.85357990
H 8 7 6 1.101394382455 121.74422008 180.52703624
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540184229751 0.00000000 0.00000000
C 2 1 0 2.838498938452 125.57074308 0.00000000
C 3 2 1 2.907565293173 113.29217003 119.06382045
C 4 3 2 2.894587951336 113.06813140 177.96215553
C 5 4 3 2.914516753103 114.76976611 176.64160156
C 6 5 4 2.842457111539 114.33277007 63.46768591
C 7 6 5 2.540738448254 125.07071427 114.41807486
H 1 2 3 2.085254452542 121.33972418 0.84737497
H 1 2 3 2.081151052062 121.69770390 180.54195354
H 2 1 3 2.091908875233 118.72787891 178.89897592
H 3 2 1 2.101051599353 109.87879283 355.85590818
H 3 2 1 2.107016755219 109.15061020 239.76716610
H 4 3 2 2.103216076853 109.01463205 300.24667712
H 4 3 2 2.101877360791 108.97703437 55.28303878
H 5 4 3 2.102323721099 108.92677158 54.91161675
H 5 4 3 2.102731512944 109.39137911 299.52386210
H 6 5 4 2.106326217797 108.35178375 301.58328533
H 6 5 4 2.098760550750 109.17105327 186.04859551
H 7 6 5 2.089839458943 116.49446042 294.99805071
H 8 7 6 2.085663774949 121.34165649 0.85357990
H 8 7 6 2.081333748279 121.74422008 180.52703624
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3584
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8975
la=0 lb=0: 1241 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 395 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.396630235988 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.297e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 93132
Total number of batches ... 1468
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -312.5639970671729770 0.00e+00 7.13e-05 9.80e-04 3.50e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -312.5640103688479030 -1.33e-05 2.35e-04 3.15e-03 2.76e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -312.5640457885118622 -3.54e-05 5.52e-05 4.49e-04 1.43e-04 0.2
4 -312.5640465397603975 -7.51e-07 9.53e-06 8.80e-05 1.23e-05 0.1
5 -312.5640465228634639 1.69e-08 6.05e-06 6.86e-05 3.29e-05 0.1
6 -312.5640465446075495 -2.17e-08 4.42e-06 5.31e-05 1.26e-05 0.1
7 -312.5640465462040538 -1.60e-09 2.80e-06 3.07e-05 1.45e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56404654724554 Eh -8505.30011 eV
Components:
Nuclear Repulsion : 341.39663023598791 Eh 9289.87460 eV
Electronic Energy : -653.96067678323345 Eh -17795.17470 eV
One Electron Energy: -1095.76330601896188 Eh -29817.23544 eV
Two Electron Energy: 441.80262923572843 Eh 12022.06073 eV
Virial components:
Potential Energy : -621.18766515921288 Eh -16903.37572 eV
Kinetic Energy : 308.62361861196740 Eh 8398.07561 eV
Virial Ratio : 2.01276774588089
DFT components:
N(Alpha) : 30.999970842295 electrons
N(Beta) : 30.999970842295 electrons
N(Total) : 61.999941684590 electrons
E(X) : -45.981418633243 Eh
E(C) : -2.007390190309 Eh
E(XC) : -47.988808823552 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.5965e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0718e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7956e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7554e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4510e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0207e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016858342
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580904888808
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000365940 -0.000073694 0.000056675
2 C : 0.000209819 -0.000125286 0.000156324
3 C : 0.000114980 0.000089092 0.000169476
4 C : 0.000073028 -0.000024430 -0.000008275
5 C : -0.000010645 0.000264891 -0.000024551
6 C : -0.000104637 0.000135393 -0.000222044
7 C : -0.000278599 -0.000149751 -0.000122122
8 C : -0.000397936 -0.000133636 -0.000009863
9 H : 0.000088427 -0.000009339 0.000004684
10 H : 0.000060006 -0.000024283 0.000004990
11 H : 0.000055092 -0.000049017 0.000047383
12 H : 0.000047775 0.000025110 0.000030686
13 H : 0.000017886 0.000015546 0.000076265
14 H : 0.000037418 -0.000005131 -0.000045384
15 H : 0.000028714 -0.000032151 0.000029064
16 H : -0.000007361 0.000085891 -0.000027211
17 H : -0.000013431 0.000071204 0.000028579
18 H : -0.000015090 0.000024866 -0.000083814
19 H : -0.000030295 0.000041506 -0.000041401
20 H : -0.000090655 -0.000075399 -0.000034388
21 H : -0.000087168 -0.000019059 0.000004564
22 H : -0.000063268 -0.000032323 0.000010362
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 ... 0.0009023631
RMS gradient ... 0.0001110732
MAX gradient ... 0.0003979358
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000038823 0.000070824 -0.000019634
2 C : -0.000119217 -0.000071543 0.000081317
3 C : 0.000168365 0.000082395 -0.000130922
4 C : -0.000036025 -0.000114519 0.000106520
5 C : -0.000044117 -0.000011192 -0.000004251
6 C : 0.000237024 0.000129332 -0.000188340
7 C : -0.000075058 -0.000071336 0.000069238
8 C : 0.000089738 0.000068549 -0.000075870
9 H : 0.000034760 -0.000015429 0.000009010
10 H : 0.000020693 0.000003145 0.000003278
11 H : 0.000013104 -0.000004680 -0.000000379
12 H : -0.000019653 -0.000004273 0.000024319
13 H : -0.000027733 -0.000041422 0.000018514
14 H : -0.000000645 0.000016270 -0.000012485
15 H : -0.000009790 0.000011578 -0.000023221
16 H : -0.000044601 0.000034599 0.000035003
17 H : 0.000032646 0.000015852 0.000010760
18 H : -0.000030800 -0.000041927 0.000008357
19 H : -0.000072896 -0.000036975 0.000075828
20 H : 0.000008450 0.000002168 0.000009022
21 H : -0.000057139 -0.000026066 0.000008035
22 H : -0.000028284 0.000004653 -0.000004098
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001422193 -0.0006132593 -0.0001047995
Norm of the Cartesian gradient ... 0.0005372341
RMS gradient ... 0.0000661289
MAX gradient ... 0.0002370239
-------
TIMINGS
-------
Total SCF gradient time .... 0.788 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.036 sec ( 4.6%)
RI-J Coulomb gradient .... 0.174 sec ( 22.0%)
XC gradient .... 0.537 sec ( 68.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580904889 Eh
Current gradient norm .... 0.000537234 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 .... 0.999891624
Lowest eigenvalues of augmented Hessian:
-0.000001204 0.002670514 0.009866191 0.012855005 0.012902875
Length of the computed step .... 0.014723689
The final length of the internal step .... 0.014723689
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0015267754
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0044895607 RMS(Int)= 0.0015268717
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000602
Previously predicted energy change .... -0.000001355
Actually observed energy change .... -0.000001823
Ratio of predicted to observed change .... 1.345686634
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000018235 0.0000050000 YES
RMS gradient 0.0000334250 0.0001000000 YES
MAX gradient 0.0001342606 0.0003000000 YES
RMS step 0.0015267754 0.0020000000 YES
MAX step 0.0063012446 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.03
Max(Dihed) 0.36 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3442 0.000032 -0.0000 1.3442
2. B(C 2,C 1) 1.5021 -0.000038 0.0002 1.5022
3. B(C 3,C 2) 1.5386 0.000008 0.0001 1.5387
4. B(C 4,C 3) 1.5317 0.000043 -0.0000 1.5317
5. B(C 5,C 4) 1.5423 -0.000003 0.0001 1.5424
6. B(C 6,C 5) 1.5042 0.000070 0.0000 1.5042
7. B(C 7,C 6) 1.3445 -0.000007 0.0001 1.3446
8. B(H 8,C 0) 1.1035 0.000001 0.0000 1.1035
9. B(H 9,C 0) 1.1013 0.000010 0.0000 1.1013
10. B(H 10,C 1) 1.1070 -0.000005 0.0000 1.1070
11. B(H 11,C 2) 1.1118 -0.000017 0.0001 1.1119
12. B(H 12,C 2) 1.1150 0.000015 -0.0000 1.1149
13. B(H 13,C 3) 1.1130 0.000007 -0.0000 1.1130
14. B(H 14,C 3) 1.1123 -0.000013 0.0000 1.1123
15. B(H 15,C 4) 1.1125 -0.000000 0.0000 1.1125
16. B(H 16,C 4) 1.1127 -0.000003 0.0000 1.1127
17. B(H 17,C 5) 1.1146 -0.000017 -0.0000 1.1146
18. B(H 18,C 5) 1.1106 0.000001 -0.0000 1.1106
19. B(H 19,C 6) 1.1059 0.000003 -0.0000 1.1059
20. B(H 20,C 7) 1.1037 0.000007 0.0000 1.1037
21. B(H 21,C 7) 1.1014 0.000013 0.0000 1.1014
22. A(C 1,C 0,H 9) 121.70 0.000002 0.00 121.70
23. A(C 1,C 0,H 8) 121.34 0.000040 -0.01 121.33
24. A(H 8,C 0,H 9) 116.96 -0.000042 0.01 116.97
25. A(C 0,C 1,H 10) 118.73 0.000031 -0.01 118.72
26. A(C 0,C 1,C 2) 125.57 -0.000094 0.01 125.58
27. A(C 2,C 1,H 10) 115.69 0.000063 -0.00 115.69
28. A(C 3,C 2,H 11) 109.79 0.000001 -0.02 109.78
29. A(C 1,C 2,H 11) 109.88 0.000009 -0.02 109.86
30. A(C 1,C 2,H 12) 109.15 -0.000026 0.02 109.17
31. A(C 1,C 2,C 3) 113.29 0.000034 0.00 113.30
32. A(H 11,C 2,H 12) 106.21 0.000017 -0.00 106.20
33. A(C 3,C 2,H 12) 108.26 -0.000037 0.02 108.28
34. A(C 2,C 3,C 4) 113.07 -0.000025 0.01 113.08
35. A(H 13,C 3,H 14) 105.81 0.000002 0.01 105.81
36. A(C 4,C 3,H 14) 110.02 -0.000007 -0.01 110.01
37. A(C 2,C 3,H 14) 108.98 0.000041 -0.01 108.97
38. A(C 4,C 3,H 13) 109.69 -0.000008 0.00 109.69
39. A(C 2,C 3,H 13) 109.01 -0.000001 0.00 109.02
40. A(H 15,C 4,H 16) 105.95 -0.000040 0.01 105.96
41. A(C 5,C 4,H 16) 109.02 0.000056 -0.02 109.00
42. A(C 3,C 4,H 16) 109.39 -0.000010 0.00 109.39
43. A(C 5,C 4,H 15) 108.41 -0.000011 0.01 108.42
44. A(C 3,C 4,H 15) 108.93 0.000042 -0.02 108.91
45. A(C 3,C 4,C 5) 114.77 -0.000039 0.02 114.79
46. A(C 6,C 5,H 18) 109.16 -0.000134 0.03 109.19
47. A(C 4,C 5,H 18) 109.17 0.000040 -0.01 109.16
48. A(C 6,C 5,H 17) 109.09 -0.000010 0.01 109.10
49. A(C 4,C 5,H 17) 108.35 0.000062 -0.02 108.33
50. A(C 4,C 5,C 6) 114.33 -0.000046 -0.00 114.33
51. A(H 17,C 5,H 18) 106.44 0.000101 -0.01 106.43
52. A(C 5,C 6,C 7) 125.07 -0.000035 -0.00 125.07
53. A(C 7,C 6,H 19) 118.43 0.000020 -0.00 118.43
54. A(C 5,C 6,H 19) 116.49 0.000015 0.00 116.50
55. A(H 20,C 7,H 21) 116.91 -0.000065 0.01 116.93
56. A(C 6,C 7,H 21) 121.74 -0.000007 0.00 121.74
57. A(C 6,C 7,H 20) 121.34 0.000072 -0.01 121.33
58. D(H 10,C 1,C 0,H 9) -0.56 0.000001 -0.00 -0.56
59. D(H 10,C 1,C 0,H 8) 179.75 0.000002 -0.00 179.74
60. D(C 2,C 1,C 0,H 8) 0.85 -0.000003 -0.01 0.84
61. D(C 2,C 1,C 0,H 9) -179.46 -0.000004 -0.01 -179.47
62. D(C 3,C 2,C 1,C 0) 119.06 0.000023 -0.01 119.06
63. D(H 11,C 2,C 1,C 0) -4.14 -0.000010 0.02 -4.12
64. D(H 12,C 2,C 1,C 0) -120.23 -0.000020 0.03 -120.20
65. D(H 11,C 2,C 1,H 10) 176.93 -0.000014 0.02 176.95
66. D(C 3,C 2,C 1,H 10) -59.86 0.000018 -0.01 -59.88
67. D(H 13,C 3,C 2,H 11) 63.50 0.000002 -0.05 63.45
68. D(C 4,C 3,C 2,H 12) 56.76 0.000030 -0.07 56.69
69. D(C 4,C 3,C 2,H 11) -58.78 0.000030 -0.06 -58.84
70. D(H 13,C 3,C 2,C 1) -59.75 -0.000035 -0.02 -59.77
71. D(H 13,C 3,C 2,H 12) 179.04 0.000002 -0.06 178.98
72. D(C 4,C 3,C 2,C 1) 177.96 -0.000007 -0.03 177.93
73. D(H 15,C 4,C 3,H 14) 177.01 0.000006 0.01 177.02
74. D(H 15,C 4,C 3,H 13) -66.99 0.000000 0.02 -66.98
75. D(H 15,C 4,C 3,C 2) 54.91 -0.000024 0.03 54.94
76. D(C 5,C 4,C 3,H 14) -61.26 -0.000002 0.03 -61.23
77. D(C 5,C 4,C 3,H 13) 54.74 -0.000008 0.03 54.76
78. D(C 5,C 4,C 3,C 2) 176.64 -0.000033 0.04 176.68
79. D(H 17,C 5,C 4,H 15) 63.59 0.000024 -0.13 63.46
80. D(H 17,C 5,C 4,C 3) -58.42 0.000004 -0.13 -58.55
81. D(C 6,C 5,C 4,H 16) -59.61 0.000003 -0.12 -59.74
82. D(C 6,C 5,C 4,H 15) -174.52 0.000027 -0.13 -174.65
83. D(H 17,C 5,C 4,H 16) 178.50 0.000001 -0.13 178.38
84. D(C 6,C 5,C 4,C 3) 63.47 0.000006 -0.13 63.34
85. D(H 19,C 6,C 5,C 4) -65.00 -0.000008 -0.32 -65.32
86. D(C 7,C 6,C 5,H 18) -8.17 0.000068 -0.35 -8.52
87. D(C 7,C 6,C 5,H 17) -124.10 0.000027 -0.36 -124.46
88. D(C 7,C 6,C 5,C 4) 114.42 -0.000015 -0.34 114.07
89. D(H 19,C 6,C 5,H 17) 56.48 0.000034 -0.33 56.14
90. D(H 21,C 7,C 6,H 19) -0.06 -0.000001 -0.00 -0.06
91. D(H 21,C 7,C 6,C 5) -179.47 0.000006 0.03 -179.44
92. D(H 20,C 7,C 6,H 19) -179.74 -0.000004 0.01 -179.73
93. D(H 20,C 7,C 6,C 5) 0.85 0.000003 0.04 0.89
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.789 %)
Internal coordinates : 0.000 s ( 0.830 %)
B/P matrices and projection : 0.001 s (38.107 %)
Hessian update/contruction : 0.000 s (10.585 %)
Making the step : 0.001 s (31.133 %)
Converting the step to Cartesian: 0.000 s ( 2.698 %)
Storing new data : 0.000 s ( 1.079 %)
Checking convergence : 0.000 s ( 1.204 %)
Final printing : 0.000 s (13.533 %)
Total time : 0.002 s
Time for energy+gradient : 4.848 s
Time for complete geometry iter : 5.426 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.902720 -0.576718 1.163026
C 2.582703 -0.684986 1.392554
C 1.556465 0.375073 1.110017
C 0.487395 -0.067800 0.095874
C -0.584647 0.998129 -0.150455
C -1.631681 0.627021 -1.220534
C -2.474613 -0.569638 -0.874009
C -3.797929 -0.540161 -0.637767
H 4.338457 0.346746 0.744622
H 4.598560 -1.400339 1.387334
H 2.191239 -1.632896 1.809402
H 2.057737 1.299434 0.748687
H 1.043539 0.650666 2.060829
H 0.984878 -0.328463 -0.864992
H 0.013981 -1.007423 0.456751
H -0.087823 1.944795 -0.458176
H -1.107828 1.223736 0.805347
H -1.098663 0.432326 -2.179881
H -2.293988 1.500126 -1.400752
H -1.948490 -1.539735 -0.802530
H -4.371198 0.400928 -0.700213
H -4.360812 -1.450823 -0.379037
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.375072 -1.089839 2.197801
1 C 6.0000 0 12.011 4.880601 -1.294436 2.631546
2 C 6.0000 0 12.011 2.941292 0.708786 2.097628
3 C 6.0000 0 12.011 0.921043 -0.128123 0.181176
4 C 6.0000 0 12.011 -1.104822 1.886191 -0.284319
5 C 6.0000 0 12.011 -3.083431 1.184898 -2.306475
6 C 6.0000 0 12.011 -4.676342 -1.076461 -1.651638
7 C 6.0000 0 12.011 -7.177045 -1.020756 -1.205204
8 H 1.0000 0 1.008 8.198495 0.655256 1.407131
9 H 1.0000 0 1.008 8.690019 -2.646258 2.621682
10 H 1.0000 0 1.008 4.140842 -3.085726 3.419274
11 H 1.0000 0 1.008 3.888559 2.455575 1.414813
12 H 1.0000 0 1.008 1.972002 1.229580 3.894402
13 H 1.0000 0 1.008 1.861149 -0.620705 -1.634598
14 H 1.0000 0 1.008 0.026420 -1.903753 0.863134
15 H 1.0000 0 1.008 -0.165961 3.675130 -0.865827
16 H 1.0000 0 1.008 -2.093491 2.312525 1.521886
17 H 1.0000 0 1.008 -2.076173 0.816978 -4.119379
18 H 1.0000 0 1.008 -4.335010 2.834827 -2.647037
19 H 1.0000 0 1.008 -3.682112 -2.909677 -1.516562
20 H 1.0000 0 1.008 -8.260368 0.757645 -1.323210
21 H 1.0000 0 1.008 -8.240741 -2.741659 -0.716276
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344191710207 0.00000000 0.00000000
C 2 1 0 1.502237638141 125.58438301 0.00000000
C 3 2 1 1.538678907318 113.29711028 119.05872354
C 4 3 2 1.531716928360 113.07782980 177.92866472
C 5 4 3 1.542423770863 114.78668901 176.68352784
C 6 5 4 1.504196628685 114.32988687 63.33976478
C 7 6 5 1.344560644561 125.06939569 114.07398808
H 1 2 3 1.103501391160 121.32648087 0.83885724
H 1 2 3 1.101298933433 121.69900895 180.53468194
H 2 1 3 1.107040273284 118.71918021 178.90485662
H 3 2 1 1.111879533649 109.86367286 355.88087512
H 3 2 1 1.114938122521 109.16628221 239.79734798
H 4 3 2 1.112968196300 109.01828562 300.22607889
H 4 3 2 1.112314775688 108.96665179 55.26525491
H 5 4 3 1.112520573956 108.91015483 54.94119487
H 5 4 3 1.112733228313 109.39205969 299.54997744
H 6 5 4 1.114612853817 108.33246846 301.45418802
H 6 5 4 1.110604047826 109.16220646 185.95005567
H 7 6 5 1.105894227322 116.49674646 294.68290182
H 8 7 6 1.103714796315 121.32857837 0.88912255
H 8 7 6 1.101401281215 121.74456719 180.55493230
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540154203778 0.00000000 0.00000000
C 2 1 0 2.838817724155 125.58438301 0.00000000
C 3 2 1 2.907681742872 113.29711028 119.05872354
C 4 3 2 2.894525509291 113.07782980 177.92866472
C 5 4 3 2.914758509382 114.78668901 176.68352784
C 6 5 4 2.842519679782 114.32988687 63.33976478
C 7 6 5 2.540851388669 125.06939569 114.07398808
H 1 2 3 2.085315417694 121.32648087 0.83885724
H 1 2 3 2.081153375769 121.69900895 180.53468194
H 2 1 3 2.092002935728 118.71918021 178.90485662
H 3 2 1 2.101147812508 109.86367286 355.88087512
H 3 2 1 2.106927707833 109.16628221 239.79734798
H 4 3 2 2.103205086771 109.01828562 300.22607889
H 4 3 2 2.101970300765 108.96665179 55.26525491
H 5 4 3 2.102359203129 108.91015483 54.94119487
H 5 4 3 2.102761061626 109.39205969 299.54997744
H 6 5 4 2.106313039062 108.33246846 301.45418802
H 6 5 4 2.098737493616 109.16220646 185.95005567
H 7 6 5 2.089837222722 116.49674646 294.68290182
H 8 7 6 2.085718694992 121.32857837 0.88912255
H 8 7 6 2.081346785046 121.74456719 180.55493230
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3584
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8975
la=0 lb=0: 1241 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 395 shell pairs
la=2 lb=0: 353 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.404400543255 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.295e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 93134
Total number of batches ... 1468
Average number of points per batch ... 63
Average number of grid points per atom ... 4233
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------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 -312.5640233770914733 0.00e+00 1.61e-04 2.26e-03 2.23e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -312.5640441939140715 -2.08e-05 9.07e-05 8.89e-04 2.22e-04 0.1
3 -312.5640465299015318 -2.34e-06 1.15e-05 1.43e-04 2.34e-05 0.1
4 -312.5640465256403218 4.26e-09 5.52e-06 7.84e-05 4.02e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56404653834414 Eh -8505.30011 eV
Components:
Nuclear Repulsion : 341.40440054325478 Eh 9290.08604 eV
Electronic Energy : -653.96844708159892 Eh -17795.38615 eV
One Electron Energy: -1095.77940083026510 Eh -29817.67340 eV
Two Electron Energy: 441.81095374866612 Eh 12022.28725 eV
Virial components:
Potential Energy : -621.18658510982846 Eh -16903.34633 eV
Kinetic Energy : 308.62253857148437 Eh 8398.04622 eV
Virial Ratio : 2.01277129008498
DFT components:
N(Alpha) : 30.999970068196 electrons
N(Beta) : 30.999970068196 electrons
N(Total) : 61.999940136393 electrons
E(X) : -45.981169583045 Eh
E(C) : -2.007367634119 Eh
E(XC) : -47.988537217164 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2612e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.8441e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.5246e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4290e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.0203e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.3859e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.016859151
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580905688974
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000365824 -0.000073921 0.000056967
2 C : 0.000209657 -0.000125308 0.000156501
3 C : 0.000114981 0.000089183 0.000169429
4 C : 0.000073414 -0.000024191 -0.000008316
5 C : -0.000010397 0.000265191 -0.000024860
6 C : -0.000104768 0.000135585 -0.000222319
7 C : -0.000278540 -0.000149904 -0.000122682
8 C : -0.000398379 -0.000134068 -0.000009107
9 H : 0.000088407 -0.000009400 0.000004754
10 H : 0.000059969 -0.000024315 0.000005046
11 H : 0.000055040 -0.000049037 0.000047452
12 H : 0.000047763 0.000025092 0.000030688
13 H : 0.000017856 0.000015600 0.000076272
14 H : 0.000037519 -0.000005091 -0.000045384
15 H : 0.000028821 -0.000032065 0.000029054
16 H : -0.000007302 0.000085899 -0.000027260
17 H : -0.000013302 0.000071291 0.000028504
18 H : -0.000015141 0.000024959 -0.000083909
19 H : -0.000030320 0.000041564 -0.000041486
20 H : -0.000090488 -0.000075479 -0.000034652
21 H : -0.000087329 -0.000019165 0.000004802
22 H : -0.000063283 -0.000032422 0.000010504
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 ... 0.0009029676
RMS gradient ... 0.0001111476
MAX gradient ... 0.0003983794
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000026082 0.000011072 0.000005050
2 C : 0.000000137 -0.000052570 0.000048437
3 C : 0.000052572 0.000060030 -0.000019171
4 C : -0.000000616 -0.000022658 0.000041834
5 C : -0.000021589 -0.000041927 -0.000028634
6 C : 0.000114512 0.000131604 -0.000145729
7 C : -0.000028145 -0.000089014 0.000044205
8 C : 0.000026586 0.000038737 -0.000037688
9 H : 0.000018449 0.000006279 -0.000000044
10 H : 0.000018113 -0.000001505 0.000008624
11 H : 0.000010040 -0.000031353 0.000008926
12 H : -0.000010142 0.000004050 -0.000000388
13 H : -0.000012129 -0.000014975 -0.000000205
14 H : -0.000005138 0.000022424 -0.000016393
15 H : -0.000020738 -0.000000228 -0.000001502
16 H : -0.000002104 0.000021389 0.000038187
17 H : 0.000007108 0.000014892 0.000006592
18 H : -0.000002135 -0.000014125 0.000013076
19 H : -0.000046240 -0.000029980 0.000037471
20 H : 0.000002348 -0.000006088 -0.000001820
21 H : -0.000049574 0.000000557 0.000001911
22 H : -0.000025232 -0.000006610 -0.000002739
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001455422 -0.0006130917 -0.0001074809
Norm of the Cartesian gradient ... 0.0003128326
RMS gradient ... 0.0000385070
MAX gradient ... 0.0001457289
-------
TIMINGS
-------
Total SCF gradient time .... 0.761 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.036 sec ( 4.7%)
RI-J Coulomb gradient .... 0.172 sec ( 22.6%)
XC gradient .... 0.513 sec ( 67.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22
Number of internal coordinates .... 93
Current Energy .... -312.580905689 Eh
Current gradient norm .... 0.000312833 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 .... 0.999970096
Lowest eigenvalues of augmented Hessian:
-0.000000442 0.002413106 0.008553684 0.012843220 0.012908781
Length of the computed step .... 0.007733696
The final length of the internal step .... 0.007733696
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0008019469
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0025278421 RMS(Int)= 0.0008019526
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000221
Previously predicted energy change .... -0.000000602
Actually observed energy change .... -0.000000800
Ratio of predicted to observed change .... 1.328482082
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000008002 0.0000050000 YES
RMS gradient 0.0000266670 0.0001000000 YES
MAX gradient 0.0001086034 0.0003000000 YES
RMS step 0.0008019469 0.0020000000 YES
MAX step 0.0031414567 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.03
Max(Dihed) 0.18 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,C 0) 1.3442 0.000018 -0.0000 1.3442
2. B(C 2,C 1) 1.5022 0.000072 -0.0000 1.5022
3. B(C 3,C 2) 1.5387 0.000054 -0.0000 1.5386
4. B(C 4,C 3) 1.5317 0.000040 -0.0001 1.5317
5. B(C 5,C 4) 1.5424 0.000047 0.0000 1.5424
6. B(C 6,C 5) 1.5042 0.000109 -0.0001 1.5041
7. B(C 7,C 6) 1.3446 0.000050 -0.0000 1.3446
8. B(H 8,C 0) 1.1035 0.000017 -0.0000 1.1035
9. B(H 9,C 0) 1.1013 0.000013 -0.0000 1.1013
10. B(H 10,C 1) 1.1070 0.000023 -0.0000 1.1070
11. B(H 11,C 2) 1.1119 0.000002 0.0000 1.1119
12. B(H 12,C 2) 1.1149 -0.000002 -0.0000 1.1149
13. B(H 13,C 3) 1.1130 0.000007 -0.0000 1.1130
14. B(H 14,C 3) 1.1123 0.000008 0.0000 1.1123
15. B(H 15,C 4) 1.1125 0.000007 -0.0000 1.1125
16. B(H 16,C 4) 1.1127 0.000005 -0.0000 1.1127
17. B(H 17,C 5) 1.1146 -0.000012 0.0000 1.1146
18. B(H 18,C 5) 1.1106 -0.000003 0.0000 1.1106
19. B(H 19,C 6) 1.1059 0.000007 -0.0000 1.1059
20. B(H 20,C 7) 1.1037 0.000026 -0.0000 1.1037
21. B(H 21,C 7) 1.1014 0.000021 -0.0000 1.1014
22. A(C 1,C 0,H 9) 121.70 0.000010 -0.00 121.70
23. A(C 1,C 0,H 8) 121.33 0.000011 -0.01 121.32
24. A(H 8,C 0,H 9) 116.97 -0.000021 0.01 116.98
25. A(C 0,C 1,H 10) 118.72 -0.000001 -0.00 118.72
26. A(C 0,C 1,C 2) 125.58 -0.000046 0.01 125.60
27. A(C 2,C 1,H 10) 115.69 0.000047 -0.01 115.68
28. A(C 3,C 2,H 11) 109.78 -0.000025 -0.00 109.77
29. A(C 1,C 2,H 11) 109.86 -0.000006 -0.01 109.86
30. A(C 1,C 2,H 12) 109.17 -0.000019 0.01 109.18
31. A(C 1,C 2,C 3) 113.30 0.000061 -0.01 113.29
32. A(H 11,C 2,H 12) 106.20 0.000012 -0.00 106.20
33. A(C 3,C 2,H 12) 108.28 -0.000027 0.01 108.29
34. A(C 2,C 3,C 4) 113.08 0.000020 0.00 113.08
35. A(H 13,C 3,H 14) 105.81 0.000015 -0.00 105.81
36. A(C 4,C 3,H 14) 110.01 -0.000023 -0.00 110.01
37. A(C 2,C 3,H 14) 108.97 0.000015 -0.01 108.95
38. A(C 4,C 3,H 13) 109.69 -0.000024 0.01 109.70
39. A(C 2,C 3,H 13) 109.02 -0.000002 0.00 109.02
40. A(H 15,C 4,H 16) 105.96 -0.000024 0.01 105.98
41. A(C 5,C 4,H 16) 109.00 0.000012 -0.01 108.99
42. A(C 3,C 4,H 16) 109.39 -0.000010 -0.00 109.39
43. A(C 5,C 4,H 15) 108.42 0.000002 0.00 108.42
44. A(C 3,C 4,H 15) 108.91 -0.000015 -0.01 108.90
45. A(C 3,C 4,C 5) 114.79 0.000031 0.00 114.79
46. A(C 6,C 5,H 18) 109.18 -0.000089 0.03 109.22
47. A(C 4,C 5,H 18) 109.16 0.000034 -0.01 109.16
48. A(C 6,C 5,H 17) 109.11 0.000006 0.00 109.11
49. A(C 4,C 5,H 17) 108.33 0.000020 -0.01 108.32
50. A(C 4,C 5,C 6) 114.33 -0.000021 0.01 114.34
51. A(H 17,C 5,H 18) 106.43 0.000058 -0.02 106.41
52. A(C 5,C 6,C 7) 125.07 -0.000024 0.00 125.07
53. A(C 7,C 6,H 19) 118.43 0.000007 -0.00 118.43
54. A(C 5,C 6,H 19) 116.50 0.000016 -0.00 116.49
55. A(H 20,C 7,H 21) 116.93 -0.000045 0.01 116.94
56. A(C 6,C 7,H 21) 121.74 -0.000005 0.00 121.75
57. A(C 6,C 7,H 20) 121.33 0.000049 -0.02 121.31
58. D(H 10,C 1,C 0,H 9) -0.56 -0.000003 0.00 -0.56
59. D(H 10,C 1,C 0,H 8) 179.74 -0.000002 0.00 179.74
60. D(C 2,C 1,C 0,H 8) 0.84 -0.000005 0.01 0.84
61. D(C 2,C 1,C 0,H 9) -179.47 -0.000006 0.01 -179.46
62. D(C 3,C 2,C 1,C 0) 119.06 0.000005 -0.01 119.05
63. D(H 11,C 2,C 1,C 0) -4.12 -0.000002 0.01 -4.11
64. D(H 12,C 2,C 1,C 0) -120.20 -0.000002 0.01 -120.19
65. D(H 11,C 2,C 1,H 10) 176.95 -0.000004 0.01 176.96
66. D(C 3,C 2,C 1,H 10) -59.88 0.000003 -0.00 -59.88
67. D(H 13,C 3,C 2,H 11) 63.45 0.000001 -0.02 63.44
68. D(C 4,C 3,C 2,H 12) 56.69 0.000006 -0.03 56.66
69. D(C 4,C 3,C 2,H 11) -58.84 0.000020 -0.03 -58.88
70. D(H 13,C 3,C 2,C 1) -59.77 -0.000016 0.00 -59.77
71. D(H 13,C 3,C 2,H 12) 178.98 -0.000013 -0.01 178.97
72. D(C 4,C 3,C 2,C 1) 177.93 0.000002 -0.01 177.92
73. D(H 15,C 4,C 3,H 14) 177.02 -0.000004 0.05 177.07
74. D(H 15,C 4,C 3,H 13) -66.98 -0.000014 0.05 -66.93
75. D(H 15,C 4,C 3,C 2) 54.94 -0.000020 0.06 55.00
76. D(C 5,C 4,C 3,H 14) -61.23 0.000008 0.04 -61.19
77. D(C 5,C 4,C 3,H 13) 54.76 -0.000002 0.05 54.81
78. D(C 5,C 4,C 3,C 2) 176.68 -0.000008 0.06 176.74
79. D(H 17,C 5,C 4,H 15) 63.46 0.000010 -0.08 63.38
80. D(H 17,C 5,C 4,C 3) -58.55 0.000008 -0.08 -58.62
81. D(C 6,C 5,C 4,H 16) -59.74 -0.000003 -0.08 -59.81
82. D(C 6,C 5,C 4,H 15) -174.65 0.000018 -0.09 -174.74
83. D(H 17,C 5,C 4,H 16) 178.38 -0.000011 -0.07 178.31
84. D(C 6,C 5,C 4,C 3) 63.34 0.000015 -0.08 63.26
85. D(H 19,C 6,C 5,C 4) -65.32 -0.000005 -0.14 -65.46
86. D(C 7,C 6,C 5,H 18) -8.52 0.000031 -0.18 -8.70
87. D(C 7,C 6,C 5,H 17) -124.46 0.000008 -0.17 -124.64
88. D(C 7,C 6,C 5,C 4) 114.07 -0.000007 -0.16 113.91
89. D(H 19,C 6,C 5,H 17) 56.14 0.000011 -0.16 55.99
90. D(H 21,C 7,C 6,H 19) -0.06 0.000001 -0.01 -0.07
91. D(H 21,C 7,C 6,C 5) -179.45 0.000003 0.01 -179.44
92. D(H 20,C 7,C 6,H 19) -179.73 -0.000001 0.00 -179.73
93. D(H 20,C 7,C 6,C 5) 0.89 0.000001 0.02 0.91
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.292 %)
Internal coordinates : 0.000 s ( 0.969 %)
B/P matrices and projection : 0.001 s (37.021 %)
Hessian update/contruction : 0.000 s (10.981 %)
Making the step : 0.001 s (30.803 %)
Converting the step to Cartesian: 0.000 s ( 2.705 %)
Storing new data : 0.000 s ( 1.090 %)
Checking convergence : 0.000 s ( 1.252 %)
Final printing : 0.000 s (13.888 %)
Total time : 0.002 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 10 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.901723 -0.577587 1.163963
C 2.581532 -0.685076 1.392770
C 1.555826 0.375391 1.109897
C 0.487296 -0.067131 0.095087
C -0.584529 0.998861 -0.151553
C -1.631843 0.627483 -1.221273
C -2.473643 -0.569908 -0.875073
C -3.796317 -0.541191 -0.635180
H 4.338125 0.345735 0.745944
H 4.596894 -1.401705 1.388469
H 2.189316 -1.632827 1.809264
H 2.057738 1.299499 0.748743
H 1.042604 0.651343 2.060422
H 0.985256 -0.327883 -0.865491
H 0.013638 -1.006732 0.455738
H -0.087478 1.945219 -0.459835
H -1.107645 1.224866 0.804190
H -1.098923 0.433661 -2.180877
H -2.294414 1.500462 -1.401146
H -1.947140 -1.540026 -0.806851
H -4.369717 0.400011 -0.694363
H -4.358299 -1.452469 -0.376747
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.373188 -1.091482 2.199570
1 C 6.0000 0 12.011 4.878389 -1.294606 2.631954
2 C 6.0000 0 12.011 2.940085 0.709386 2.097401
3 C 6.0000 0 12.011 0.920855 -0.126859 0.179689
4 C 6.0000 0 12.011 -1.104601 1.887573 -0.286394
5 C 6.0000 0 12.011 -3.083737 1.185771 -2.307872
6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653649
7 C 6.0000 0 12.011 -7.173999 -1.022702 -1.200316
8 H 1.0000 0 1.008 8.197868 0.653345 1.409630
9 H 1.0000 0 1.008 8.686871 -2.648838 2.623825
10 H 1.0000 0 1.008 4.137207 -3.085595 3.419013
11 H 1.0000 0 1.008 3.888562 2.455697 1.414919
12 H 1.0000 0 1.008 1.970236 1.230860 3.893633
13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541
14 H 1.0000 0 1.008 0.025772 -1.902447 0.861220
15 H 1.0000 0 1.008 -0.165309 3.675932 -0.868962
16 H 1.0000 0 1.008 -2.093146 2.314662 1.519699
17 H 1.0000 0 1.008 -2.076663 0.819501 -4.121260
18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647783
19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524728
20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156
21 H 1.0000 0 1.008 -8.235992 -2.744768 -0.711948
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344176353254 0.00000000 0.00000000
C 2 1 0 1.502225226419 125.59864103 0.00000000
C 3 2 1 1.538642606986 113.28710506 119.05090354
C 4 3 2 1.531658657406 113.07978452 177.91522767
C 5 4 3 1.542429521368 114.78777745 176.74293522
C 6 5 4 1.504069982106 114.33507864 63.25652053
C 7 6 5 1.344559177897 125.07409874 113.91402613
H 1 2 3 1.103499413358 121.31919709 0.84424621
H 1 2 3 1.101288143899 121.69717278 180.54260476
H 2 1 3 1.107037559561 118.71631262 178.90059374
H 3 2 1 1.111900782952 109.85577087 355.88992437
H 3 2 1 1.114919111095 109.17717278 239.80800419
H 4 3 2 1.112953869543 109.02092814 300.23034576
H 4 3 2 1.112326638792 108.95463391 55.26157479
H 5 4 3 1.112516463597 108.90491613 55.00251687
H 5 4 3 1.112732502624 109.39189221 299.59720305
H 6 5 4 1.114634726554 108.31837349 301.37644814
H 6 5 4 1.110606314183 109.15641398 185.90785903
H 7 6 5 1.105887808364 116.49397034 294.53829076
H 8 7 6 1.103698911065 121.31320196 0.90510324
H 8 7 6 1.101380633085 121.74505036 180.56443871
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540125183342 0.00000000 0.00000000
C 2 1 0 2.838794269399 125.59864103 0.00000000
C 3 2 1 2.907613145186 113.28710506 119.05090354
C 4 3 2 2.894415393147 113.07978452 177.91522767
C 5 4 3 2.914769376261 114.78777745 176.74293522
C 6 5 4 2.842280352432 114.33507864 63.25652053
C 7 6 5 2.540848617076 125.07409874 113.91402613
H 1 2 3 2.085311680190 121.31919709 0.84424621
H 1 2 3 2.081132986503 121.69717278 180.54260476
H 2 1 3 2.091997807535 118.71631262 178.90059374
H 3 2 1 2.101187967873 109.85577087 355.88992437
H 3 2 1 2.106891781445 109.17717278 239.80800419
H 4 3 2 2.103178013123 109.02092814 300.23034576
H 4 3 2 2.101992718782 108.95463391 55.26157479
H 5 4 3 2.102351435677 108.90491613 55.00251687
H 5 4 3 2.102759690272 109.39189221 299.59720305
H 6 5 4 2.106354372545 108.31837349 301.37644814
H 6 5 4 2.098741776410 109.15641398 185.90785903
H 7 6 5 2.089825092650 116.49397034 294.53829076
H 8 7 6 2.085688676220 121.31320196 0.90510324
H 8 7 6 2.081307765735 121.74505036 180.56443871
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 22
Number of basis functions ... 182
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 ... 546
# of shells in Aux-J ... 190
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 ... 3586
Total number of primitive shell pairs ... 14007
Primitive shell pairs kept ... 8974
la=0 lb=0: 1241 shell pairs
la=1 lb=0: 1372 shell pairs
la=1 lb=1: 395 shell pairs
la=2 lb=0: 355 shell pairs
la=2 lb=1: 195 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 182 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.10
MB left = 4087.90
MB needed = 0.51
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425128501626 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.294e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 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 ... 93138
Total number of batches ... 1468
Average number of points per batch ... 63
Average number of grid points per atom ... 4234
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
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 .... 546
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 62
Basis Dimension Dim .... 182
Nuclear Repulsion ENuc .... 341.4251285016 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 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
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 -312.5640392608434013 0.00e+00 8.31e-05 1.14e-03 1.12e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -312.5640447739014007 -5.51e-06 4.62e-05 4.44e-04 1.09e-04 0.1
3 -312.5640453457705235 -5.72e-07 1.77e-05 2.52e-04 5.42e-05 0.1
4 -312.5640452372072104 1.09e-07 1.32e-05 1.77e-04 1.30e-04 0.1
5 -312.5640453702611694 -1.33e-07 1.88e-06 2.35e-05 2.51e-06 0.1
6 -312.5640453717828677 -1.52e-09 8.13e-07 7.53e-06 1.77e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.56404537097842 Eh -8505.30008 eV
Components:
Nuclear Repulsion : 341.42512850162643 Eh 9290.65007 eV
Electronic Energy : -653.98917387260485 Eh -17795.95015 eV
One Electron Energy: -1095.82082798568968 Eh -29818.80069 eV
Two Electron Energy: 441.83165411308482 Eh 12022.85054 eV
Virial components:
Potential Energy : -621.18708514946525 Eh -16903.35994 eV
Kinetic Energy : 308.62303977848683 Eh 8398.05986 eV
Virial Ratio : 2.01276964155145
DFT components:
N(Alpha) : 30.999969650196 electrons
N(Beta) : 30.999969650196 electrons
N(Total) : 61.999939300392 electrons
E(X) : -45.981285681679 Eh
E(C) : -2.007377347676 Eh
E(XC) : -47.988663029355 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.5217e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.5318e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.1258e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2299e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7676e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.2493e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900641 -269.4101
1 2.0000 -9.900017 -269.3932
2 2.0000 -9.899977 -269.3921
3 2.0000 -9.899918 -269.3905
4 2.0000 -9.898699 -269.3573
5 2.0000 -9.897698 -269.3300
6 2.0000 -9.891547 -269.1627
7 2.0000 -9.890592 -269.1367
8 2.0000 -0.734029 -19.9739
9 2.0000 -0.708628 -19.2827
10 2.0000 -0.669963 -18.2306
11 2.0000 -0.626375 -17.0445
12 2.0000 -0.568265 -15.4633
13 2.0000 -0.524067 -14.2606
14 2.0000 -0.487569 -13.2674
15 2.0000 -0.480305 -13.0698
16 2.0000 -0.428646 -11.6641
17 2.0000 -0.409696 -11.1484
18 2.0000 -0.404092 -10.9959
19 2.0000 -0.386964 -10.5298
20 2.0000 -0.362102 -9.8533
21 2.0000 -0.357791 -9.7360
22 2.0000 -0.351373 -9.5613
23 2.0000 -0.321479 -8.7479
24 2.0000 -0.309887 -8.4325
25 2.0000 -0.303135 -8.2487
26 2.0000 -0.295531 -8.0418
27 2.0000 -0.281900 -7.6709
28 2.0000 -0.276741 -7.5305
29 2.0000 -0.226929 -6.1750
30 2.0000 -0.223450 -6.0804
31 0.0000 -0.023513 -0.6398
32 0.0000 -0.020570 -0.5597
33 0.0000 0.044139 1.2011
34 0.0000 0.047828 1.3015
35 0.0000 0.056832 1.5465
36 0.0000 0.065431 1.7805
37 0.0000 0.075599 2.0571
38 0.0000 0.079553 2.1648
39 0.0000 0.098916 2.6916
40 0.0000 0.108730 2.9587
41 0.0000 0.113900 3.0994
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.055146
1 C : -0.078913
2 C : 0.044999
3 C : -0.065132
4 C : -0.023178
5 C : 0.057997
6 C : -0.098686
7 C : -0.056380
8 H : 0.023510
9 H : 0.030462
10 H : 0.011895
11 H : 0.008736
12 H : 0.023773
13 H : 0.017855
14 H : 0.020753
15 H : 0.014392
16 H : 0.016867
17 H : 0.023079
18 H : 0.009654
19 H : 0.018861
20 H : 0.023455
21 H : 0.031146
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.128538 s : 3.128538
pz : 1.007965 p : 2.903817
px : 0.972482
py : 0.923370
dz2 : 0.001442 d : 0.022791
dxz : 0.005039
dyz : 0.001120
dx2y2 : 0.005760
dxy : 0.009430
1 C s : 3.165112 s : 3.165112
pz : 0.966811 p : 2.881335
px : 0.961433
py : 0.953092
dz2 : 0.002083 d : 0.032465
dxz : 0.007486
dyz : 0.002875
dx2y2 : 0.009266
dxy : 0.010755
2 C s : 2.992283 s : 2.992283
pz : 0.985712 p : 2.929965
px : 0.957355
py : 0.986898
dz2 : 0.006495 d : 0.032753
dxz : 0.007800
dyz : 0.004803
dx2y2 : 0.005169
dxy : 0.008487
3 C s : 3.064907 s : 3.064907
pz : 0.991982 p : 2.967455
px : 0.963536
py : 1.011936
dz2 : 0.006579 d : 0.032770
dxz : 0.007606
dyz : 0.004876
dx2y2 : 0.005611
dxy : 0.008097
4 C s : 3.031963 s : 3.031963
pz : 0.988078 p : 2.958469
px : 0.965796
py : 1.004595
dz2 : 0.006619 d : 0.032747
dxz : 0.008087
dyz : 0.004468
dx2y2 : 0.005539
dxy : 0.008035
5 C s : 2.984825 s : 2.984825
pz : 1.000258 p : 2.924573
px : 0.965444
py : 0.958870
dz2 : 0.007164 d : 0.032605
dxz : 0.007485
dyz : 0.004198
dx2y2 : 0.004607
dxy : 0.009151
6 C s : 3.172238 s : 3.172238
pz : 0.970137 p : 2.894010
px : 0.970992
py : 0.952882
dz2 : 0.002677 d : 0.032437
dxz : 0.006809
dyz : 0.002083
dx2y2 : 0.009149
dxy : 0.011719
7 C s : 3.128093 s : 3.128093
pz : 1.015475 p : 2.905452
px : 0.977688
py : 0.912289
dz2 : 0.001630 d : 0.022835
dxz : 0.004539
dyz : 0.000510
dx2y2 : 0.005939
dxy : 0.010217
8 H s : 0.953498 s : 0.953498
pz : 0.006265 p : 0.022992
px : 0.005711
py : 0.011017
9 H s : 0.946519 s : 0.946519
pz : 0.005371 p : 0.023019
px : 0.007951
py : 0.009696
10 H s : 0.966029 s : 0.966029
pz : 0.006044 p : 0.022076
px : 0.004948
py : 0.011084
11 H s : 0.969483 s : 0.969483
pz : 0.005479 p : 0.021782
px : 0.006126
py : 0.010177
12 H s : 0.953955 s : 0.953955
pz : 0.010776 p : 0.022272
px : 0.006236
py : 0.005259
13 H s : 0.960607 s : 0.960607
pz : 0.010486 p : 0.021538
px : 0.005979
py : 0.005074
14 H s : 0.957423 s : 0.957423
pz : 0.005700 p : 0.021824
px : 0.005959
py : 0.010165
15 H s : 0.963924 s : 0.963924
pz : 0.005404 p : 0.021684
px : 0.005869
py : 0.010411
16 H s : 0.961528 s : 0.961528
pz : 0.010393 p : 0.021605
px : 0.006295
py : 0.004917
17 H s : 0.954748 s : 0.954748
pz : 0.010824 p : 0.022172
px : 0.006457
py : 0.004891
18 H s : 0.968629 s : 0.968629
pz : 0.004784 p : 0.021716
px : 0.007355
py : 0.009578
19 H s : 0.958976 s : 0.958976
pz : 0.004779 p : 0.022163
px : 0.006153
py : 0.011231
20 H s : 0.953577 s : 0.953577
pz : 0.004990 p : 0.022967
px : 0.006792
py : 0.011186
21 H s : 0.945858 s : 0.945858
pz : 0.005540 p : 0.022995
px : 0.006663
py : 0.010793
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.075537
1 C : -0.031881
2 C : -0.045683
3 C : -0.045163
4 C : -0.041722
5 C : -0.045904
6 C : -0.034482
7 C : -0.073002
8 H : 0.024202
9 H : 0.027464
10 H : 0.027497
11 H : 0.028802
12 H : 0.036187
13 H : 0.026395
14 H : 0.024549
15 H : 0.026579
16 H : 0.026341
17 H : 0.035082
18 H : 0.031741
19 H : 0.027177
20 H : 0.023995
21 H : 0.027363
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.898796 s : 2.898796
pz : 1.009578 p : 3.112336
px : 1.068076
py : 1.034683
dz2 : 0.004145 d : 0.064405
dxz : 0.011655
dyz : 0.003194
dx2y2 : 0.018493
dxy : 0.026918
1 C s : 2.888609 s : 2.888609
pz : 0.958813 p : 3.058094
px : 1.076904
py : 1.022378
dz2 : 0.005288 d : 0.085177
dxz : 0.016707
dyz : 0.006439
dx2y2 : 0.026375
dxy : 0.030369
2 C s : 2.846845 s : 2.846845
pz : 1.043065 p : 3.113128
px : 1.026193
py : 1.043870
dz2 : 0.015451 d : 0.085710
dxz : 0.022280
dyz : 0.011960
dx2y2 : 0.011789
dxy : 0.024230
3 C s : 2.853228 s : 2.853228
pz : 1.042690 p : 3.107874
px : 1.019736
py : 1.045448
dz2 : 0.015980 d : 0.084061
dxz : 0.021414
dyz : 0.011704
dx2y2 : 0.012541
dxy : 0.022423
4 C s : 2.853590 s : 2.853590
pz : 1.041879 p : 3.104069
px : 1.021818
py : 1.040372
dz2 : 0.016584 d : 0.084063
dxz : 0.022412
dyz : 0.010176
dx2y2 : 0.012220
dxy : 0.022671
5 C s : 2.846083 s : 2.846083
pz : 1.039476 p : 3.114477
px : 1.032189
py : 1.042811
dz2 : 0.017563 d : 0.085344
dxz : 0.021798
dyz : 0.009795
dx2y2 : 0.010516
dxy : 0.025673
6 C s : 2.888479 s : 2.888479
pz : 0.951419 p : 3.061294
px : 1.078860
py : 1.031015
dz2 : 0.006429 d : 0.084710
dxz : 0.014403
dyz : 0.004505
dx2y2 : 0.026119
dxy : 0.033253
7 C s : 2.899263 s : 2.899263
pz : 1.002552 p : 3.109192
px : 1.068511
py : 1.038130
dz2 : 0.004461 d : 0.064547
dxz : 0.010075
dyz : 0.001496
dx2y2 : 0.019023
dxy : 0.029492
8 H s : 0.909292 s : 0.909292
pz : 0.018543 p : 0.066506
px : 0.014538
py : 0.033424
9 H s : 0.905757 s : 0.905757
pz : 0.015697 p : 0.066779
px : 0.021927
py : 0.029155
10 H s : 0.907269 s : 0.907269
pz : 0.017205 p : 0.065234
px : 0.013986
py : 0.034042
11 H s : 0.907795 s : 0.907795
pz : 0.014826 p : 0.063403
px : 0.017182
py : 0.031394
12 H s : 0.899785 s : 0.899785
pz : 0.032076 p : 0.064028
px : 0.018127
py : 0.013825
13 H s : 0.909337 s : 0.909337
pz : 0.032558 p : 0.064268
px : 0.017566
py : 0.014144
14 H s : 0.910604 s : 0.910604
pz : 0.015119 p : 0.064847
px : 0.017595
py : 0.032133
15 H s : 0.909302 s : 0.909302
pz : 0.014207 p : 0.064118
px : 0.017805
py : 0.032106
16 H s : 0.909466 s : 0.909466
pz : 0.032748 p : 0.064193
px : 0.018027
py : 0.013418
17 H s : 0.900934 s : 0.900934
pz : 0.032639 p : 0.063984
px : 0.018477
py : 0.012868
18 H s : 0.904562 s : 0.904562
pz : 0.012960 p : 0.063697
px : 0.021739
py : 0.028998
19 H s : 0.906673 s : 0.906673
pz : 0.013605 p : 0.066150
px : 0.017412
py : 0.035134
20 H s : 0.909512 s : 0.909512
pz : 0.014493 p : 0.066493
px : 0.017991
py : 0.034009
21 H s : 0.905891 s : 0.905891
pz : 0.016266 p : 0.066746
px : 0.017874
py : 0.032607
*****************************
* 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 C 6.0551 6.0000 -0.0551 3.9448 3.9448 0.0000
1 C 6.0789 6.0000 -0.0789 4.0996 4.0996 0.0000
2 C 5.9550 6.0000 0.0450 3.9727 3.9727 0.0000
3 C 6.0651 6.0000 -0.0651 4.0677 4.0677 0.0000
4 C 6.0232 6.0000 -0.0232 4.0640 4.0640 0.0000
5 C 5.9420 6.0000 0.0580 3.9859 3.9859 0.0000
6 C 6.0987 6.0000 -0.0987 4.1064 4.1064 0.0000
7 C 6.0564 6.0000 -0.0564 3.9491 3.9491 0.0000
8 H 0.9765 1.0000 0.0235 0.9847 0.9847 0.0000
9 H 0.9695 1.0000 0.0305 0.9742 0.9742 0.0000
10 H 0.9881 1.0000 0.0119 0.9817 0.9817 0.0000
11 H 0.9913 1.0000 0.0087 0.9927 0.9927 0.0000
12 H 0.9762 1.0000 0.0238 0.9793 0.9793 0.0000
13 H 0.9821 1.0000 0.0179 0.9832 0.9832 -0.0000
14 H 0.9792 1.0000 0.0208 0.9881 0.9881 0.0000
15 H 0.9856 1.0000 0.0144 0.9787 0.9787 -0.0000
16 H 0.9831 1.0000 0.0169 0.9848 0.9848 0.0000
17 H 0.9769 1.0000 0.0231 0.9787 0.9787 0.0000
18 H 0.9903 1.0000 0.0097 0.9878 0.9878 0.0000
19 H 0.9811 1.0000 0.0189 0.9832 0.9832 0.0000
20 H 0.9765 1.0000 0.0235 0.9852 0.9852 0.0000
21 H 0.9689 1.0000 0.0311 0.9741 0.9741 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0102 B( 0-C , 8-H ) : 0.9457 B( 0-C , 9-H ) : 0.9434
B( 1-C , 2-C ) : 1.0626 B( 1-C , 10-H ) : 0.9489 B( 2-C , 3-C ) : 1.0710
B( 2-C , 11-H ) : 0.9302 B( 2-C , 12-H ) : 0.9118 B( 3-C , 4-C ) : 1.0864
B( 3-C , 13-H ) : 0.9372 B( 3-C , 14-H ) : 0.9317 B( 4-C , 5-C ) : 1.0768
B( 4-C , 15-H ) : 0.9283 B( 4-C , 16-H ) : 0.9317 B( 5-C , 6-C ) : 1.0649
B( 5-C , 17-H ) : 0.9137 B( 5-C , 18-H ) : 0.9252 B( 6-C , 7-C ) : 2.0117
B( 6-C , 19-H ) : 0.9491 B( 7-C , 20-H ) : 0.9440 B( 7-C , 21-H ) : 0.9453
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.513 sec
Sum of individual times .... 1.306 sec ( 86.3%)
SCF preparation .... 0.467 sec ( 30.9%)
Fock matrix formation .... 0.695 sec ( 45.9%)
Startup .... 0.003 sec ( 0.4% of F)
Split-RI-J .... 0.312 sec ( 44.9% of F)
XC integration .... 0.526 sec ( 75.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.179 sec ( 34.0% of XC)
Density eval. .... 0.104 sec ( 19.7% of XC)
XC-Functional eval. .... 0.028 sec ( 5.4% of XC)
XC-Potential eval. .... 0.110 sec ( 20.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.009 sec ( 0.6%)
Total Energy calculation .... 0.005 sec ( 0.3%)
Population analysis .... 0.037 sec ( 2.5%)
Orbital Transformation .... 0.012 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.037 sec ( 2.5%)
SOSCF solution .... 0.044 sec ( 2.9%)
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.016860605
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.580905976161
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 22
Number of basis functions ... 182
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 ... 0.007556 -0.082861 0.202187
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 : -312.5640453709784197 Eh
Basis : AO
X Y Z
Electronic contribution: 0.066807172 -0.902866865 0.228308491
Nuclear contribution : -0.090084033 0.987928518 -0.253717552
-----------------------------------------
Total Dipole Moment : -0.023276861 0.085061653 -0.025409061
-----------------------------------------
Magnitude (a.u.) : 0.091776454
Magnitude (Debye) : 0.233277207
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.205757 0.021543 0.020632
Rotational constants in MHz : 6168.446636 645.852061 618.542971
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.033670 -0.084636 0.011226
x,y,z [Debye]: 0.085582 -0.215127 0.028535
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 9.1 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
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.7019
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. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
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 ... 68.879 sec (= 1.148 min)
Startup calculation ... 13.353 sec (= 0.223 min) 19.4 %
SCF iterations ... 38.914 sec (= 0.649 min) 56.5 %
Property calculations ... 0.597 sec (= 0.010 min) 0.9 %
SCF Gradient evaluation ... 15.977 sec (= 0.266 min) 23.2 %
Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 15 seconds 781 msec
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