***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # 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 SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Tue Jun 2 07:52:09 2026 * Host name: node016 * Process ID: 376726 * Working dir.: /scratch/jearias/carbazole----17-CCH_19-CH3--PmDI.20260602075245 *********************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Analytical Hessian for XTB is limited in the analysis of the data. : If you want to obtain extensive IR and deltaG analysis, please use ! XTB NumFreq. WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation Environment variable XTBEXE for xtb has been set! WARNING: Found frequency calculation in combination with XTB calculation ===> : Need to redirect dipole moment calculation to properties.out ================================================================================ INPUT FILE ================================================================================ NAME = carbazole----17-CCH_19-CH3--PmDI.inp | 1> # Optimization and frequency job on the molecule with g-XTB | 2> | 3> ! XTB Opt Freq | 4> | 5> %geom | 6> Convergence Tight | 7> end | 8> | 9> %xtb | 10> XTBINPUTSTRING "--gxtb" | 11> end | 12> | 13> *xyz 0 1 | 14> N 0.000965 1.181337 0.011948 | 15> C 1.129631 0.380249 -0.008977 | 16> C 2.478246 0.745237 -0.025354 | 17> C 3.418166 -0.275872 -0.034068 | 18> C 3.034517 -1.627801 -0.015868 | 19> C 1.692339 -1.980616 0.001263 | 20> C 0.725930 -0.971127 0.002698 | 21> C -0.726832 -0.971127 0.004382 | 22> C -1.694897 -1.980759 0.005799 | 23> C -3.035000 -1.623743 -0.012270 | 24> C -3.417419 -0.270827 -0.038406 | 25> C -2.476769 0.748953 -0.035414 | 26> C -1.129695 0.380669 -0.010051 | 27> H -0.002413 2.187706 -0.047337 | 28> H 2.784212 1.790331 -0.026302 | 29> H 4.476821 -0.019719 -0.053728 | 30> H 3.798052 -2.403979 -0.018187 | 31> H 1.396523 -3.029082 0.013348 | 32> H -1.402160 -3.029386 0.029709 | 33> H -3.799758 -2.398439 -0.005590 | 34> H -4.476471 -0.015484 -0.062343 | 35> H -2.775545 1.795494 -0.037134 | 36> C 1.037496 0.905305 3.127324 | 37> C 2.178455 0.114570 3.153200 | 38> C 3.616753 0.534865 3.113844 | 39> O 4.075558 1.646641 3.036850 | 40> N 4.341155 -0.657227 3.178983 | 41> C 3.533481 -1.797711 3.215612 | 42> O 3.913912 -2.940140 3.239675 | 43> C 2.128011 -1.274999 3.214829 | 44> C 0.932865 -1.980352 3.257366 | 45> C -0.204465 -1.191401 3.211997 | 46> C -1.645498 -1.608881 3.210343 | 47> O -2.106632 -2.720452 3.256292 | 48> N -2.365381 -0.413512 3.148184 | 49> C -1.558504 0.721264 3.084621 | 50> O -1.931492 1.864224 2.990350 | 51> C -0.153845 0.201016 3.146988 | 52> C 1.090402 2.344788 3.060577 | 53> C 1.135022 3.548450 3.005407 | 54> H 1.174721 4.618797 2.956385 | 55> H 5.352180 -0.694783 3.151323 | 56> H -0.281141 -3.834010 3.899223 | 57> C 0.878327 -3.487953 3.322671 | 58> H -3.372231 -0.381815 3.052470 | 59> H 1.957662 -3.823172 4.096398 | 60> H 1.010391 -3.988482 2.058737 | 61> end | 62> | 63> ****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 .... 141 Convergence Tolerances: Energy Change TolE .... 1.0000e-06 Eh Max. Gradient TolMAXG .... 1.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 3.0000e-05 Eh/bohr Max. Displacement TolMAXD .... 1.0000e-03 bohr RMS Displacement TolRMSD .... 6.0000e-04 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 .... 284 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,N 0) 1.3842 0.571605 2. B(C 2,C 1) 1.3972 0.608424 3. B(C 3,C 2) 1.3879 0.629700 4. B(C 4,C 3) 1.4054 0.590368 5. B(C 5,C 4) 1.3879 0.629679 6. B(C 6,C 5) 1.3975 0.607809 7. B(C 6,C 1) 1.4104 0.579609 8. B(C 7,C 6) 1.4528 0.496140 9. B(C 8,C 7) 1.3988 0.605027 10. B(C 9,C 8) 1.3870 0.631809 11. B(C 10,C 9) 1.4062 0.588767 12. B(C 11,C 10) 1.3874 0.630873 13. B(C 12,C 11) 1.3967 0.609515 14. B(C 12,C 7) 1.4106 0.579208 15. B(C 12,N 0) 1.3856 0.568672 16. B(H 13,N 0) 1.0081 0.435708 17. B(H 14,C 2) 1.0890 0.361476 18. B(H 15,C 3) 1.0894 0.360920 19. B(H 16,C 4) 1.0888 0.361717 20. B(H 17,C 5) 1.0895 0.360808 21. B(H 18,C 8) 1.0890 0.361447 22. B(H 19,C 9) 1.0886 0.361955 23. B(H 20,C 10) 1.0897 0.360547 24. B(H 21,C 11) 1.0884 0.362282 25. B(C 23,C 22) 1.3884 0.628426 26. B(C 24,C 23) 1.4990 0.418688 27. B(O 25,C 24) 1.2052 1.103399 28. B(O 25,H 14) 3.3273 0.010000 29. B(N 26,C 24) 1.3965 0.546485 30. B(C 27,N 26) 1.3980 0.543406 31. B(O 28,C 27) 1.2043 1.106811 32. B(C 29,C 23) 1.3918 0.620566 33. B(C 29,C 27) 1.4995 0.417829 34. B(C 30,C 29) 1.3884 0.628437 35. B(C 31,C 30) 1.3849 0.636551 36. B(C 32,C 31) 1.5003 0.416657 37. B(O 33,C 32) 1.2043 1.106988 38. B(N 34,C 32) 1.3968 0.545826 39. B(C 35,N 34) 1.3938 0.551746 40. B(O 36,C 35) 1.2060 1.100229 41. B(C 37,C 35) 1.4992 0.418321 42. B(C 37,C 31) 1.3949 0.613757 43. B(C 37,C 22) 1.3841 0.638512 44. B(C 38,C 22) 1.4420 0.516149 45. B(C 39,C 38) 1.2058 1.229405 46. B(H 40,H 13) 4.0396 0.010000 47. B(H 40,C 39) 1.0722 0.384428 48. B(H 41,N 26) 1.0121 0.429382 49. B(C 43,H 42) 1.3403 0.143552 50. B(C 43,C 30) 1.5100 0.402056 51. B(H 44,C 10) 3.0932 0.010000 52. B(H 44,N 34) 1.0119 0.429721 53. B(H 45,C 43) 1.3697 0.128894 54. B(H 46,C 5) 2.9546 0.010000 55. B(H 46,H 17) 2.2920 0.010000 56. B(H 46,C 43) 1.3658 0.130722 57. A(C 1,N 0,H 13) 125.4201 0.354168 58. A(C 12,N 0,H 13) 124.9715 0.353859 59. A(C 1,N 0,C 12) 109.3109 0.415770 60. A(C 2,C 1,C 6) 121.7792 0.427398 61. A(N 0,C 1,C 6) 108.7227 0.419905 62. A(N 0,C 1,C 2) 129.4950 0.423559 63. A(C 3,C 2,H 14) 121.0516 0.354067 64. A(C 1,C 2,C 3) 117.4877 0.433806 65. A(C 1,C 2,H 14) 121.4601 0.352012 66. A(C 2,C 3,C 4) 121.5188 0.431463 67. A(C 2,C 3,H 15) 119.0289 0.353974 68. A(C 4,C 3,H 15) 119.4521 0.350134 69. A(C 5,C 4,H 16) 119.8007 0.354105 70. A(C 3,C 4,H 16) 119.6230 0.350265 71. A(C 3,C 4,C 5) 120.5760 0.431461 72. A(C 6,C 5,H 46) 109.3030 0.144741 73. A(C 4,C 5,C 6) 119.0214 0.433725 74. A(C 4,C 5,H 17) 120.4884 0.353954 75. A(H 17,C 5,H 46) 43.5820 0.131842 76. A(C 6,C 5,H 17) 120.4902 0.351842 77. A(C 4,C 5,H 46) 113.8633 0.145189 78. A(C 1,C 6,C 7) 106.6326 0.412127 79. A(C 5,C 6,C 7) 133.7510 0.415621 80. A(C 1,C 6,C 5) 119.6147 0.427320 81. A(C 6,C 7,C 12) 106.5935 0.412077 82. A(C 8,C 7,C 12) 119.6079 0.426916 83. A(C 6,C 7,C 8) 133.7960 0.415282 84. A(C 7,C 8,C 9) 118.8747 0.433631 85. A(C 9,C 8,H 18) 120.5234 0.354262 86. A(C 7,C 8,H 18) 120.5996 0.351675 87. A(C 8,C 9,H 19) 119.7038 0.354347 88. A(C 8,C 9,C 10) 120.7086 0.431512 89. A(C 10,C 9,H 19) 119.5875 0.350143 90. A(C 9,C 10,C 11) 121.5189 0.431397 91. A(C 9,C 10,H 20) 119.3527 0.349913 92. A(C 11,C 10,H 20) 119.1283 0.354024 93. A(C 12,C 11,H 21) 121.2204 0.352252 94. A(C 10,C 11,H 21) 121.3776 0.354312 95. A(C 10,C 11,C 12) 117.3954 0.434092 96. A(C 7,C 12,C 11) 121.8907 0.427482 97. A(N 0,C 12,C 7) 108.6955 0.419468 98. A(N 0,C 12,C 11) 129.4130 0.423305 99. A(C 5,H 17,H 46) 117.2891 0.129882 100. A(C 23,C 22,C 37) 114.6620 0.437434 101. A(C 37,C 22,C 38) 122.6970 0.422253 102. A(C 23,C 22,C 38) 122.6318 0.421054 103. A(C 24,C 23,C 29) 108.4133 0.404792 104. A(C 22,C 23,C 29) 122.6584 0.435193 105. A(C 22,C 23,C 24) 128.9270 0.405693 106. A(O 25,C 24,N 26) 126.3695 0.464821 107. A(C 23,C 24,N 26) 104.9020 0.393310 108. A(C 23,C 24,O 25) 128.7276 0.445767 109. A(C 24,N 26,C 27) 113.4493 0.409153 110. A(C 27,N 26,H 41) 123.2004 0.350282 111. A(C 24,N 26,H 41) 123.2706 0.350617 112. A(O 28,C 27,C 29) 128.8102 0.445850 113. A(N 26,C 27,C 29) 104.8987 0.392780 114. A(N 26,C 27,O 28) 126.2910 0.464603 115. A(C 27,C 29,C 30) 129.0279 0.405547 116. A(C 23,C 29,C 30) 122.6665 0.435195 117. A(C 23,C 29,C 27) 108.3046 0.404645 118. A(C 29,C 30,C 31) 114.6134 0.437193 119. A(C 31,C 30,C 43) 122.7191 0.403714 120. A(C 29,C 30,C 43) 122.6587 0.402802 121. A(C 32,C 31,C 37) 108.2152 0.403658 122. A(C 30,C 31,C 37) 122.7108 0.435335 123. A(C 30,C 31,C 32) 129.0723 0.406266 124. A(O 33,C 32,N 34) 126.4598 0.464994 125. A(C 31,C 32,N 34) 104.8885 0.392893 126. A(C 31,C 32,O 33) 128.6513 0.445637 127. A(C 32,N 34,C 35) 113.6042 0.410171 128. A(C 35,N 34,H 44) 123.1059 0.351231 129. A(C 32,N 34,H 44) 122.9453 0.350592 130. A(N 34,C 35,O 36) 126.5925 0.465391 131. A(O 36,C 35,C 37) 128.4562 0.445464 132. A(N 34,C 35,C 37) 104.9493 0.393910 133. A(C 22,C 37,C 31) 122.6739 0.435577 134. A(C 31,C 37,C 35) 108.3214 0.403942 135. A(C 22,C 37,C 35) 128.9977 0.406773 136. L(C 22,C 38,C 39,C 23, 2) 180.0651 0.475521 137. L(C 22,C 38,C 39,C 23, 1) 179.9821 0.475521 138. L(C 38,C 39,H 40, 2) 180.0011 0.401731 139. L(C 38,C 39,H 40, 1) 179.9980 0.401731 140. A(H 45,C 43,H 46) 110.9082 0.216178 141. A(H 42,C 43,H 46) 112.7733 0.219316 142. A(C 30,C 43,H 46) 108.8062 0.279228 143. A(H 42,C 43,H 45) 112.0552 0.218901 144. A(C 30,C 43,H 45) 103.9057 0.278622 145. A(C 30,C 43,H 42) 107.9159 0.283302 146. A(C 5,H 46,H 17) 19.1289 0.097670 147. A(C 5,H 46,C 43) 114.6886 0.123047 148. A(H 17,H 46,C 43) 133.5292 0.121489 149. D(C 6,C 1,N 0,C 12) -2.0621 0.026158 150. D(C 2,C 1,N 0,C 12) 178.5759 0.026158 151. D(C 2,C 1,N 0,H 13) 4.6002 0.026158 152. D(C 6,C 1,N 0,H 13) -176.0378 0.026158 153. D(H 14,C 2,C 1,N 0) -0.2165 0.025559 154. D(C 3,C 2,C 1,C 6) 0.1980 0.025559 155. D(C 3,C 2,C 1,N 0) 179.4872 0.025559 156. D(H 14,C 2,C 1,C 6) -179.5057 0.025559 157. D(H 15,C 3,C 2,H 14) -0.7082 0.027491 158. D(H 15,C 3,C 2,C 1) 179.5869 0.027491 159. D(C 4,C 3,C 2,H 14) 179.1837 0.027491 160. D(C 4,C 3,C 2,C 1) -0.5212 0.027491 161. D(C 5,C 4,C 3,H 15) -179.6145 0.023987 162. D(H 16,C 4,C 3,H 15) 0.2063 0.023987 163. D(C 5,C 4,C 3,C 2) 0.4940 0.023987 164. D(H 16,C 4,C 3,C 2) -179.6852 0.023987 165. D(C 6,C 5,C 4,H 16) -179.9393 0.029876 166. D(H 17,C 5,C 4,C 3) 179.8772 0.029876 167. D(H 17,C 5,C 4,H 16) 0.0567 0.029876 168. D(H 46,C 5,C 4,C 3) -131.3268 0.029876 169. D(C 6,C 5,C 4,C 3) -0.1189 0.029876 170. D(C 7,C 6,C 5,C 4) 179.2595 0.027709 171. D(C 1,C 6,C 5,H 46) 133.0010 0.027709 172. D(C 1,C 6,C 5,H 17) 179.8068 0.027709 173. D(C 1,C 6,C 5,C 4) -0.1972 0.027709 174. D(C 7,C 6,C 5,H 17) -0.7366 0.027709 175. D(C 7,C 6,C 1,C 2) -179.4314 0.023079 176. D(C 5,C 6,C 1,C 2) 0.1589 0.023079 177. D(C 5,C 6,C 1,N 0) -179.2619 0.023079 178. D(C 7,C 6,C 1,N 0) 1.1477 0.023079 179. D(C 8,C 7,C 6,C 1) 179.5416 0.016764 180. D(C 8,C 7,C 6,C 5) 0.0346 0.016764 181. D(C 12,C 7,C 6,C 5) -179.3506 0.016764 182. D(C 12,C 7,C 6,C 1) 0.1564 0.016764 183. D(H 18,C 8,C 7,C 12) -179.2140 0.025258 184. D(H 18,C 8,C 7,C 6) 1.4637 0.025258 185. D(C 9,C 8,C 7,C 12) 0.2432 0.025258 186. D(C 9,C 8,C 7,C 6) -179.0792 0.025258 187. D(H 19,C 9,C 8,H 18) -0.1897 0.027688 188. D(H 19,C 9,C 8,C 7) -179.6473 0.027688 189. D(C 10,C 9,C 8,H 18) 179.7749 0.027688 190. D(C 10,C 9,C 8,C 7) 0.3174 0.027688 191. D(H 20,C 10,C 9,H 19) -0.6449 0.025903 192. D(H 20,C 10,C 9,C 8) 179.3904 0.025903 193. D(C 11,C 10,C 9,H 19) 179.4022 0.025903 194. D(C 11,C 10,C 9,C 8) -0.5625 0.025903 195. D(H 21,C 11,C 10,H 20) 1.1907 0.029998 196. D(H 21,C 11,C 10,C 9) -178.8563 0.029998 197. D(C 12,C 11,C 10,H 20) -179.7357 0.029998 198. D(C 12,C 11,C 10,C 9) 0.2173 0.029998 199. D(C 7,C 12,C 11,H 21) 179.4321 0.025656 200. D(C 7,C 12,C 11,C 10) 0.3570 0.025656 201. D(N 0,C 12,C 11,H 21) -0.2023 0.025656 202. D(C 11,C 12,C 7,C 8) -0.5943 0.023046 203. D(C 11,C 12,C 7,C 6) 178.8953 0.023046 204. D(N 0,C 12,C 11,C 10) -179.2774 0.025656 205. D(N 0,C 12,C 7,C 8) 179.1075 0.023046 206. D(N 0,C 12,C 7,C 6) -1.4029 0.023046 207. D(C 11,C 12,N 0,H 13) -4.1550 0.025874 208. D(C 11,C 12,N 0,C 1) -178.1640 0.025874 209. D(C 7,C 12,N 0,H 13) 176.1727 0.025874 210. D(C 7,C 12,N 0,C 1) 2.1636 0.025874 211. D(H 46,H 17,C 5,C 4) 93.5734 0.122052 212. D(H 46,H 17,C 5,C 6) -86.4306 0.122052 213. D(C 29,C 23,C 22,C 38) -179.8634 0.027373 214. D(C 29,C 23,C 22,C 37) -0.9436 0.027373 215. D(C 24,C 23,C 22,C 38) -0.3311 0.027373 216. D(C 24,C 23,C 22,C 37) 178.5886 0.027373 217. D(N 26,C 24,C 23,C 29) -0.9943 0.012001 218. D(N 26,C 24,C 23,C 22) 179.4207 0.012001 219. D(O 25,C 24,C 23,C 29) 178.6853 0.012001 220. D(O 25,C 24,C 23,C 22) -0.8996 0.012001 221. D(H 41,N 26,C 24,O 25) -1.0515 0.023787 222. D(H 41,N 26,C 24,C 23) 178.6381 0.023787 223. D(C 27,N 26,C 24,O 25) -177.8963 0.023787 224. D(C 27,N 26,C 24,C 23) 1.7934 0.023787 225. D(C 29,C 27,N 26,H 41) -178.6802 0.023506 226. D(C 29,C 27,N 26,C 24) -1.8329 0.023506 227. D(O 28,C 27,N 26,H 41) 1.2073 0.023506 228. D(O 28,C 27,N 26,C 24) 178.0546 0.023506 229. D(C 30,C 29,C 27,O 28) 0.8393 0.011953 230. D(C 30,C 29,C 27,N 26) -179.2771 0.011953 231. D(C 23,C 29,C 27,O 28) -178.7820 0.011953 232. D(C 23,C 29,C 27,N 26) 1.1017 0.011953 233. D(C 30,C 29,C 23,C 24) -179.7174 0.026651 234. D(C 30,C 29,C 23,C 22) -0.1009 0.026651 235. D(C 27,C 29,C 23,C 24) -0.0669 0.026651 236. D(C 27,C 29,C 23,C 22) 179.5496 0.026651 237. D(C 43,C 30,C 29,C 27) 0.3571 0.027374 238. D(C 43,C 30,C 29,C 23) 179.9299 0.027374 239. D(C 31,C 30,C 29,C 27) -178.5910 0.027374 240. D(C 31,C 30,C 29,C 23) 0.9819 0.027374 241. D(C 37,C 31,C 30,C 43) -179.7710 0.028132 242. D(C 37,C 31,C 30,C 29) -0.8237 0.028132 243. D(C 32,C 31,C 30,C 43) -0.2972 0.028132 244. D(C 32,C 31,C 30,C 29) 178.6501 0.028132 245. D(N 34,C 32,C 31,C 37) -0.2107 0.011889 246. D(N 34,C 32,C 31,C 30) -179.7446 0.011889 247. D(O 33,C 32,C 31,C 37) -179.9823 0.011889 248. D(O 33,C 32,C 31,C 30) 0.4838 0.011889 249. D(H 44,N 34,C 32,O 33) -5.6512 0.023727 250. D(H 44,N 34,C 32,C 31) 174.5707 0.023727 251. D(C 35,N 34,C 32,O 33) -179.0958 0.023727 252. D(C 35,N 34,C 32,C 31) 1.1261 0.023727 253. D(C 37,C 35,N 34,H 44) -174.9594 0.024272 254. D(C 37,C 35,N 34,C 32) -1.5268 0.024272 255. D(O 36,C 35,N 34,H 44) 4.5655 0.024272 256. D(O 36,C 35,N 34,C 32) 177.9981 0.024272 257. D(C 31,C 37,C 35,O 36) -178.1932 0.011980 258. D(C 22,C 37,C 35,O 36) 0.8514 0.011980 259. D(C 22,C 37,C 35,N 34) -179.6357 0.011980 260. D(C 35,C 37,C 31,C 32) -0.6822 0.026035 261. D(C 35,C 37,C 31,C 30) 178.8877 0.026035 262. D(C 22,C 37,C 31,C 32) -179.8001 0.026035 263. D(C 22,C 37,C 31,C 30) -0.2302 0.026035 264. D(C 35,C 37,C 22,C 38) 1.0989 0.028317 265. D(C 35,C 37,C 22,C 23) -177.8201 0.028317 266. D(C 31,C 37,C 35,N 34) 1.3197 0.011980 267. D(C 31,C 37,C 22,C 38) -179.9786 0.028317 268. D(C 31,C 37,C 22,C 23) 1.1024 0.028317 269. D(H 46,C 43,C 30,C 29) -82.8373 0.011991 270. D(H 45,C 43,C 30,C 31) -145.7648 0.011991 271. D(H 45,C 43,C 30,C 29) 35.3720 0.011991 272. D(H 42,C 43,C 30,C 31) -26.6478 0.011991 273. D(H 42,C 43,C 30,C 29) 154.4889 0.011991 274. D(C 43,H 46,C 5,C 6) -56.7154 0.010000 275. D(C 43,H 46,C 5,C 4) 79.0941 0.010000 276. D(C 5,H 46,C 43,H 42) 127.7570 0.013528 277. D(C 5,H 46,C 43,C 30) 8.0600 0.013528 278. D(H 17,H 46,C 43,H 45) -109.6747 0.013528 279. D(H 17,H 46,C 43,H 42) 123.7175 0.013528 280. D(H 17,H 46,C 43,C 30) 4.0206 0.013528 281. D(C 43,H 46,H 17,C 5) 11.2632 0.010000 282. D(H 17,H 46,C 5,C 6) 114.3182 0.010000 283. D(H 17,H 46,C 5,C 4) -109.8723 0.010000 284. D(C 43,H 46,C 5,H 17) -171.0336 0.010000 ----------------------------------------------------------------- Number of atoms .... 47 Number of degrees of freedom .... 284 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.000965 1.181337 0.011948 C 1.129631 0.380249 -0.008977 C 2.478246 0.745237 -0.025354 C 3.418166 -0.275872 -0.034068 C 3.034517 -1.627801 -0.015868 C 1.692339 -1.980616 0.001263 C 0.725930 -0.971127 0.002698 C -0.726832 -0.971127 0.004382 C -1.694897 -1.980759 0.005799 C -3.035000 -1.623743 -0.012270 C -3.417419 -0.270827 -0.038406 C -2.476769 0.748953 -0.035414 C -1.129695 0.380669 -0.010051 H -0.002413 2.187706 -0.047337 H 2.784212 1.790331 -0.026302 H 4.476821 -0.019719 -0.053728 H 3.798052 -2.403979 -0.018187 H 1.396523 -3.029082 0.013348 H -1.402160 -3.029386 0.029709 H -3.799758 -2.398439 -0.005590 H -4.476471 -0.015484 -0.062343 H -2.775545 1.795494 -0.037134 C 1.037496 0.905305 3.127324 C 2.178455 0.114570 3.153200 C 3.616753 0.534865 3.113844 O 4.075558 1.646641 3.036850 N 4.341155 -0.657227 3.178983 C 3.533481 -1.797711 3.215612 O 3.913912 -2.940140 3.239675 C 2.128011 -1.274999 3.214829 C 0.932865 -1.980352 3.257366 C -0.204465 -1.191401 3.211997 C -1.645498 -1.608881 3.210343 O -2.106632 -2.720452 3.256292 N -2.365381 -0.413512 3.148184 C -1.558504 0.721264 3.084621 O -1.931492 1.864224 2.990350 C -0.153845 0.201016 3.146988 C 1.090402 2.344788 3.060577 C 1.135022 3.548450 3.005407 H 1.174721 4.618797 2.956385 H 5.352180 -0.694783 3.151323 H -0.281141 -3.834010 3.899223 C 0.878327 -3.487953 3.322671 H -3.372231 -0.381815 3.052470 H 1.957662 -3.823172 4.096398 H 1.010391 -3.988482 2.058737 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 0.001824 2.232403 0.022578 1 C 6.0000 0 12.011 2.134693 0.718566 -0.016964 2 C 6.0000 0 12.011 4.683206 1.408294 -0.047912 3 C 6.0000 0 12.011 6.459398 -0.521323 -0.064379 4 C 6.0000 0 12.011 5.734406 -3.076098 -0.029986 5 C 6.0000 0 12.011 3.198057 -3.742822 0.002387 6 C 6.0000 0 12.011 1.371809 -1.835164 0.005098 7 C 6.0000 0 12.011 -1.373513 -1.835164 0.008281 8 C 6.0000 0 12.011 -3.202891 -3.743092 0.010959 9 C 6.0000 0 12.011 -5.735319 -3.068430 -0.023187 10 C 6.0000 0 12.011 -6.457986 -0.511789 -0.072577 11 C 6.0000 0 12.011 -4.680415 1.415316 -0.066923 12 C 6.0000 0 12.011 -2.134814 0.719360 -0.018994 13 H 1.0000 0 1.008 -0.004560 4.134165 -0.089454 14 H 1.0000 0 1.008 5.261398 3.383235 -0.049704 15 H 1.0000 0 1.008 8.459966 -0.037264 -0.101531 16 H 1.0000 0 1.008 7.177278 -4.542862 -0.034368 17 H 1.0000 0 1.008 2.639046 -5.724135 0.025224 18 H 1.0000 0 1.008 -2.649698 -5.724710 0.056142 19 H 1.0000 0 1.008 -7.180502 -4.532393 -0.010564 20 H 1.0000 0 1.008 -8.459304 -0.029261 -0.117811 21 H 1.0000 0 1.008 -5.245020 3.392992 -0.070173 22 C 6.0000 0 12.011 1.960583 1.710779 5.909786 23 C 6.0000 0 12.011 4.116683 0.216506 5.958684 24 C 6.0000 0 12.011 6.834673 1.010748 5.884312 25 O 8.0000 0 15.999 7.701688 3.111701 5.738815 26 N 7.0000 0 14.007 8.203594 -1.241979 6.007407 27 C 6.0000 0 12.011 6.677311 -3.397181 6.076626 28 O 8.0000 0 15.999 7.396222 -5.556059 6.122099 29 C 6.0000 0 12.011 4.021358 -2.409399 6.075146 30 C 6.0000 0 12.011 1.762859 -3.742323 6.155530 31 C 6.0000 0 12.011 -0.386383 -2.251422 6.069795 32 C 6.0000 0 12.011 -3.109541 -3.040344 6.066669 33 O 8.0000 0 15.999 -3.980958 -5.140909 6.153500 34 N 7.0000 0 14.007 -4.469922 -0.781424 5.949206 35 C 6.0000 0 12.011 -2.945146 1.362991 5.829089 36 O 8.0000 0 15.999 -3.649991 3.522873 5.650943 37 C 6.0000 0 12.011 -0.290725 0.379865 5.946945 38 C 6.0000 0 12.011 2.060561 4.431007 5.783652 39 C 6.0000 0 12.011 2.144881 6.705599 5.679396 40 H 1.0000 0 1.008 2.219901 8.728261 5.586758 41 H 1.0000 0 1.008 10.114154 -1.312950 5.955137 42 H 1.0000 0 1.008 -0.531279 -7.245229 7.368464 43 C 6.0000 0 12.011 1.659797 -6.591276 6.278938 44 H 1.0000 0 1.008 -6.372593 -0.721526 5.768332 45 H 1.0000 0 1.008 3.699445 -7.224748 7.741070 46 H 1.0000 0 1.008 1.909362 -7.537139 3.890449 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (f61b916) compiled by 'froitzheim@fs7' on 2026-04-21 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for g-xTB: * T. Froitzheim, M. Müller, A. Hansen, S. Grimme, ChemRxiv, 2025, preprint. DOI: 10.26434/chemrxiv-2025-bjxv for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys. 159, 144106 (2023). DOI: 10.1063/5.0167484 for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher, M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, M. Friede, T. Froitzheim, I. Gerasimov, C. Hölzer, A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/06/02 at 07:52:09.525 ID Z sym. atoms 1 7 N 1, 27, 35 2 6 C 2-13, 23-25, 28, 30-33, 36, 38-40, 44 3 1 H 14-22, 41-43, 45-47 4 8 O 26, 29, 34, 37 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/jearias/g-xtb/xtb-6.7.1/bin/xtb carbazole----17-CCH_19-CH3--PmDI_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace carbazole----17-CCH_19-CH3--PmDI --input carbazole----17-CCH_19-CH3--PmDI_XTB.input.tmp --acc 0.200000 --gxtb hostname : node016 calculation namespace : carbazole----17-CCH_19-CH3--PmDI coordinate file : carbazole----17-CCH_19-CH3--PmDI_XTB.xyz omp threads : 1 molecular fragmentation (1/2 indicates fragments): 11111111111111111111112222222222222222222222222 # atoms in fragment 1/2: 22 25 fragment masses (1/2) : 167.21 254.20 CMA distance (Bohr) : 6.278 constraining FC (au) : 0.0500 core increment energy -1.3002631397298E+03 Eh dispersion energy 1.4965511105084E-02 Eh molecular charge 0.0000000000000E+00 e number of electrons 1.5399999999840E+02 e number of unpaired electrons 0.0000000000000E+00 e wavefunction unrestricted integral cutoff 2.6907767250513E+01 bohr energy convergence 2.0000000000000E-07 Eh density convergence 4.0000000000000E-06 e ------------------------------------------------------------ cycle total energy energy error density error ------------------------------------------------------------ 1 -1426.401898674 -1.2615372E+02 0.0000000E+00 2 -1426.572090999 -1.7019233E-01 2.4865416E-02 3 -1426.679717124 -1.0762612E-01 1.9601460E-02 4 -1426.902750713 -2.2303359E-01 1.5567200E-02 5 -1426.907595004 -4.8442911E-03 1.2420379E-03 6 -1426.907942571 -3.4756667E-04 3.5664315E-04 7 -1426.908006327 -6.3755935E-05 1.5386570E-04 8 -1426.908014974 -8.6476056E-06 4.7882502E-05 9 -1426.908015672 -6.9755610E-07 1.2868940E-05 10 -1426.908015862 -1.9053407E-07 3.3620845E-06 ------------------------------------------------------------ electronic energy -1.2665984164376E+02 Eh total energy -1.4269080158625E+03 Eh Post processing: | Mayer-Wiberg bond orders | Molecular Multipole Moments total: 0.605 sec - increment 0.000 sec ( 0%) - repulsion 0.000 sec ( 0%) - dispersion 0.010 sec ( 1%) - coulomb 0.002 sec ( 0%) - exchange 0.000 sec ( 0%) - hamiltonian 0.062 sec ( 10%) - acp 0.030 sec ( 5%) - post processing 0.000 sec ( 0%) - scc 0.210 sec ( 34%) - coulomb gradient 0.002 sec ( 0%) - dispersion gradient 0.002 sec ( 0%) - exchange gradient 0.003 sec ( 0%) - repulsion gradient 0.000 sec ( 0%) - acp gradient 0.110 sec ( 18%) - hamiltonian gradient 0.171 sec ( 28%) - gradient 0.289 sec ( 47%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -1426.908015862454 Eh :: :: gradient norm 0.170561968181 Eh/a0 :: :: HOMO-LUMO gap 6.265800740576 eV :: ::.................................................:: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -1426.908015862454 Eh | | GRADIENT NORM 0.170561968181 Eh/α | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/06/02 at 07:52:10.160 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.634 sec * cpu-time: 0 d, 0 h, 0 min, 0.619 sec * ratio c/w: 0.977 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.611 sec * cpu-time: 0 d, 0 h, 0 min, 0.611 sec * ratio c/w: 1.000 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.908015862450 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000363805 0.001127764 0.002895777 2 C : 0.006003010 -0.000945831 -0.000013455 3 C : -0.000543789 0.002440998 0.000894014 4 C : 0.002497942 0.000900339 0.000439556 5 C : 0.002194424 -0.002194148 0.000506167 6 C : -0.001923221 -0.001821915 0.000771885 7 C : 0.000031175 0.001412994 0.001185112 8 C : 0.000380397 0.001398903 0.001281253 9 C : 0.001089736 -0.001978644 0.000066904 10 C : -0.001855791 -0.002784220 0.000569026 11 C : -0.002401207 0.001164437 -0.000176631 12 C : 0.000210881 0.002799571 0.000835553 13 C : -0.006197599 -0.000805159 -0.000026522 14 H : -0.000200647 0.005765112 -0.001251610 15 H : 0.002460219 0.005243128 -0.000372412 16 H : 0.005863847 0.001220301 -0.000093579 17 H : 0.004464698 -0.004324748 -0.000133895 18 H : -0.000415539 -0.005408647 0.000720020 19 H : 0.000468302 -0.005116939 0.000162795 20 H : -0.004418427 -0.004312182 0.000139529 21 H : -0.005857376 0.001371748 -0.000089567 22 H : -0.002505378 0.005351031 -0.000028870 23 C : -0.000710446 -0.019306096 0.001026570 24 C : -0.009973621 0.011059187 -0.001984764 25 C : 0.000016822 -0.004807828 0.001252193 26 O : 0.002210583 0.013138062 -0.001361103 27 N : -0.000419768 0.001792304 -0.000870665 28 C : 0.001635994 -0.001592543 0.000862198 29 O : -0.002080751 -0.011448767 0.000387221 30 C : -0.003340087 -0.010058508 0.000268202 31 C : 0.003412732 0.010774645 0.003207064 32 C : 0.002276208 -0.010846750 -0.000318685 33 C : -0.002077137 -0.001119940 0.001187360 34 O : 0.002180610 -0.011628001 -0.000140417 35 N : 0.001297471 0.002253587 -0.001684301 36 C : -0.001192574 -0.005847104 0.001382006 37 O : -0.001216246 0.013390497 -0.002154650 38 C : 0.011279075 0.010686083 -0.002626800 39 C : -0.000601155 -0.011490116 0.000443388 40 C : 0.000657493 0.017008312 -0.000138064 41 H : 0.000193268 0.006997391 -0.000644887 42 H : 0.006482029 -0.000211941 -0.000056869 43 H : -0.076487560 -0.015623020 0.040483577 44 C : -0.006151492 0.054130027 -0.018210003 45 H : -0.006364559 0.000207450 -0.000467370 46 H : 0.070826968 -0.011087360 0.052117241 47 H : 0.008436684 -0.026873465 -0.080239492 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000069379 -0.0000039672 0.0000005641 Norm of the Cartesian gradient ... 0.1705619682 RMS gradient ... 0.0143639089 MAX gradient ... 0.0802394924 ------------------------------------------------------------------------------ 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 .... 47 Number of internal coordinates .... 284 Current Energy .... -1426.908015862 Eh Current gradient norm .... 0.170561968 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 .... 0.839735345 Lowest eigenvalues of augmented Hessian: -0.101833549 0.010000251 0.010045163 0.010081921 0.010537382 Length of the computed step .... 0.646627425 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009000 iter: 5 x= -0.055834 g= 23.623214 f(x)= 1.134806 iter: 10 x= -0.379626 g= 0.361213 f(x)= 0.003066 The output lambda is .... -0.379843 (14 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.6228233352 RMS(Int)= 0.3737414899 Iter 5: RMS(Cart)= 0.3269020744 RMS(Int)= 0.0141406887 Iter 10: RMS(Cart)= 0.4801916673 RMS(Int)= 0.3744511598 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.6660610913 RMS(Int)= 0.3741058556 Iter 5: RMS(Cart)= 0.3629233068 RMS(Int)= 0.0177379257 Iter 10: RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.7201201080 RMS(Int)= 0.0358980548 Iter 5: RMS(Cart)= 0.4280623051 RMS(Int)= 0.0271021981 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.7856200998 RMS(Int)= 0.0411226629 Iter 5: RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.8607788258 RMS(Int)= 0.6472594125 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.9513595022 RMS(Int)= 0.3944121291 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.7352085157 RMS(Int)= 0.6485263894 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.1649024150 RMS(Int)= 0.3732223352 Iter 5: RMS(Cart)= 0.0004978706 RMS(Int)= 0.0000304988 Iter 10: RMS(Cart)= 0.0000673059 RMS(Int)= 0.0000009666 Iter 15: RMS(Cart)= 0.0000072097 RMS(Int)= 0.0000001023 Iter 20: RMS(Cart)= 0.0000007672 RMS(Int)= 0.0000000109 Iter 25: RMS(Cart)= 0.0000000815 RMS(Int)= 0.0000000012 Step has a component that is too large in Cartesian (8.045, max allowed 1.701)! Will check both structures by computing the best RMSD. The RMSD after the step is still OK, moving on in interal coordinates (1.126, max allowed 1.701). done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0096947021 0.0000300000 NO MAX gradient 0.0879682637 0.0001000000 NO RMS step 0.0178017249 0.0006000000 NO MAX step 0.1729150319 0.0010000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0915 Max(Angles) 1.31 Max(Dihed) 1.04 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3842 0.010249 -0.0057 1.3785 2. B(C 2,C 1) 1.3972 0.007625 -0.0041 1.3931 3. B(C 3,C 2) 1.3879 0.008595 -0.0045 1.3834 4. B(C 4,C 3) 1.4054 0.008324 -0.0046 1.4009 5. B(C 5,C 4) 1.3879 0.008869 -0.0047 1.3832 6. B(C 6,C 5) 1.3975 0.009709 -0.0052 1.3923 7. B(C 6,C 1) 1.4104 0.005302 -0.0029 1.4076 8. B(C 7,C 6) 1.4528 0.011106 -0.0066 1.4461 9. B(C 8,C 7) 1.3988 0.009309 -0.0050 1.3938 10. B(C 9,C 8) 1.3870 0.008608 -0.0045 1.3824 11. B(C 10,C 9) 1.4062 0.008443 -0.0046 1.4015 12. B(C 11,C 10) 1.3874 0.008038 -0.0042 1.3831 13. B(C 12,C 11) 1.3967 0.008651 -0.0046 1.3921 14. B(C 12,C 7) 1.4106 0.005942 -0.0032 1.4074 15. B(C 12,N 0) 1.3856 0.009915 -0.0056 1.3800 16. B(H 13,N 0) 1.0081 0.005582 -0.0036 1.0045 17. B(H 14,C 2) 1.0890 0.005590 -0.0040 1.0850 18. B(H 15,C 3) 1.0894 0.005987 -0.0043 1.0851 19. B(H 16,C 4) 1.0888 0.006214 -0.0044 1.0843 20. B(H 17,C 5) 1.0895 0.004929 -0.0037 1.0857 21. B(H 18,C 8) 1.0890 0.005057 -0.0036 1.0854 22. B(H 19,C 9) 1.0886 0.006174 -0.0044 1.0842 23. B(H 20,C 10) 1.0897 0.006016 -0.0043 1.0854 24. B(H 21,C 11) 1.0884 0.005833 -0.0042 1.0842 25. B(C 23,C 22) 1.3884 -0.002653 0.0014 1.3898 26. B(C 24,C 23) 1.4990 0.006281 -0.0041 1.4948 27. B(O 25,C 24) 1.2052 0.013146 -0.0047 1.2005 28. B(O 25,H 14) 3.3273 -0.001996 0.0026 3.3300 29. B(N 26,C 24) 1.3965 0.009502 -0.0055 1.3910 30. B(C 27,N 26) 1.3980 0.009863 -0.0057 1.3923 31. B(O 28,C 27) 1.2043 0.010211 -0.0036 1.2007 32. B(C 29,C 23) 1.3918 0.006854 -0.0036 1.3882 33. B(C 29,C 27) 1.4995 0.002644 -0.0017 1.4978 34. B(C 30,C 29) 1.3884 -0.006278 0.0033 1.3917 35. B(C 31,C 30) 1.3849 -0.007555 0.0040 1.3889 36. B(C 32,C 31) 1.5003 0.001384 -0.0009 1.4994 37. B(O 33,C 32) 1.2043 0.009892 -0.0035 1.2008 38. B(N 34,C 32) 1.3968 0.009740 -0.0056 1.3912 39. B(C 35,N 34) 1.3938 0.009217 -0.0053 1.3886 40. B(O 36,C 35) 1.2060 0.013235 -0.0047 1.2012 41. B(C 37,C 35) 1.4992 0.005769 -0.0038 1.4954 42. B(C 37,C 31) 1.3949 0.007026 -0.0037 1.3912 43. B(C 37,C 22) 1.3841 -0.002511 0.0013 1.3854 44. B(C 38,C 22) 1.4420 0.012776 -0.0075 1.4345 45. B(C 39,C 38) 1.2058 0.024289 -0.0080 1.1978 46. B(H 40,H 13) 4.0396 -0.000446 0.0006 4.0402 47. B(H 40,C 39) 1.0722 0.007279 -0.0050 1.0672 48. B(H 41,N 26) 1.0121 0.006485 -0.0042 1.0079 49. B(C 43,H 42) 1.3403 0.087613 -0.0886 1.2518 50. B(C 43,C 30) 1.5100 -0.000876 0.0006 1.5106 51. B(H 44,C 10) 3.0932 -0.002366 0.0032 3.0964 52. B(H 44,N 34) 1.0119 0.006123 -0.0040 1.0079 53. B(H 45,C 43) 1.3697 0.087968 -0.0915 1.2782 54. B(H 46,C 5) 2.9546 -0.000632 0.0015 2.9561 55. B(H 46,H 17) 2.2920 -0.002369 0.0027 2.2947 56. B(H 46,C 43) 1.3658 0.081182 -0.0841 1.2818 57. A(C 1,N 0,H 13) 125.42 -0.001131 0.09 125.51 58. A(C 12,N 0,H 13) 124.97 -0.001712 0.13 125.10 59. A(C 1,N 0,C 12) 109.31 0.002740 -0.21 109.10 60. A(C 2,C 1,C 6) 121.78 0.001113 -0.07 121.71 61. A(N 0,C 1,C 6) 108.72 -0.002319 0.16 108.89 62. A(N 0,C 1,C 2) 129.50 0.001212 -0.09 129.40 63. A(C 3,C 2,H 14) 121.05 -0.000299 0.02 121.07 64. A(C 1,C 2,C 3) 117.49 0.000305 -0.02 117.47 65. A(C 1,C 2,H 14) 121.46 -0.000004 -0.00 121.46 66. A(C 2,C 3,C 4) 121.52 -0.000458 0.03 121.55 67. A(C 2,C 3,H 15) 119.03 0.000428 -0.03 119.00 68. A(C 4,C 3,H 15) 119.45 0.000032 0.00 119.45 69. A(C 5,C 4,H 16) 119.80 0.000528 -0.04 119.76 70. A(C 3,C 4,H 16) 119.62 0.000214 -0.01 119.61 71. A(C 3,C 4,C 5) 120.58 -0.000743 0.05 120.63 72. A(C 6,C 5,H 46) 109.30 -0.000853 0.08 109.39 73. A(C 4,C 5,C 6) 119.02 0.000671 -0.05 118.97 74. A(C 4,C 5,H 17) 120.49 0.000024 0.00 120.49 75. A(H 17,C 5,H 46) 43.58 0.000267 -0.03 43.56 76. A(C 6,C 5,H 17) 120.49 -0.000695 0.05 120.54 77. A(C 4,C 5,H 46) 113.86 0.000282 -0.03 113.83 78. A(C 1,C 6,C 7) 106.63 0.000933 -0.06 106.57 79. A(C 5,C 6,C 7) 133.75 -0.000054 -0.01 133.74 80. A(C 1,C 6,C 5) 119.61 -0.000884 0.07 119.68 81. A(C 6,C 7,C 12) 106.59 0.001523 -0.10 106.49 82. A(C 8,C 7,C 12) 119.61 -0.001595 0.11 119.72 83. A(C 6,C 7,C 8) 133.80 0.000066 -0.01 133.78 84. A(C 7,C 8,C 9) 118.87 0.001074 -0.08 118.80 85. A(C 9,C 8,H 18) 120.52 -0.001483 0.11 120.64 86. A(C 7,C 8,H 18) 120.60 0.000412 -0.04 120.56 87. A(C 8,C 9,H 19) 119.70 0.000333 -0.02 119.68 88. A(C 8,C 9,C 10) 120.71 -0.000434 0.03 120.74 89. A(C 10,C 9,H 19) 119.59 0.000101 -0.00 119.58 90. A(C 9,C 10,C 11) 121.52 -0.000539 0.04 121.55 91. A(C 9,C 10,H 20) 119.35 0.000229 -0.01 119.34 92. A(C 11,C 10,H 20) 119.13 0.000311 -0.02 119.11 93. A(C 12,C 11,H 21) 121.22 0.000977 -0.08 121.14 94. A(C 10,C 11,H 21) 121.38 -0.000956 0.07 121.45 95. A(C 10,C 11,C 12) 117.40 -0.000013 0.00 117.40 96. A(C 7,C 12,C 11) 121.89 0.001501 -0.10 121.79 97. A(N 0,C 12,C 7) 108.70 -0.002893 0.20 108.90 98. A(N 0,C 12,C 11) 129.41 0.001394 -0.10 129.31 99. A(C 5,H 17,H 46) 117.29 -0.001384 0.13 117.42 100. A(C 23,C 22,C 37) 114.66 0.001182 -0.09 114.57 101. A(C 37,C 22,C 38) 122.70 -0.000541 0.04 122.74 102. A(C 23,C 22,C 38) 122.63 -0.000624 0.05 122.68 103. A(C 24,C 23,C 29) 108.41 -0.001936 0.15 108.56 104. A(C 22,C 23,C 29) 122.66 -0.001324 0.09 122.74 105. A(C 22,C 23,C 24) 128.93 0.003265 -0.24 128.69 106. A(O 25,C 24,N 26) 126.37 0.002666 -0.18 126.19 107. A(C 23,C 24,N 26) 104.90 -0.000322 0.02 104.92 108. A(C 23,C 24,O 25) 128.73 -0.002343 0.16 128.89 109. A(C 24,N 26,C 27) 113.45 0.000426 -0.04 113.41 110. A(C 27,N 26,H 41) 123.20 -0.000161 0.01 123.21 111. A(C 24,N 26,H 41) 123.27 -0.000227 0.02 123.29 112. A(O 28,C 27,C 29) 128.81 -0.004996 0.34 129.15 113. A(N 26,C 27,C 29) 104.90 -0.002739 0.20 105.09 114. A(N 26,C 27,O 28) 126.29 0.007736 -0.53 125.76 115. A(C 27,C 29,C 30) 129.03 -0.002800 0.20 129.22 116. A(C 23,C 29,C 30) 122.67 -0.001786 0.13 122.80 117. A(C 23,C 29,C 27) 108.30 0.004589 -0.33 107.98 118. A(C 29,C 30,C 31) 114.61 0.004838 -0.33 114.28 119. A(C 31,C 30,C 43) 122.72 -0.000882 0.06 122.78 120. A(C 29,C 30,C 43) 122.66 -0.003955 0.27 122.93 121. A(C 32,C 31,C 37) 108.22 0.005042 -0.36 107.86 122. A(C 30,C 31,C 37) 122.71 -0.002249 0.16 122.87 123. A(C 30,C 31,C 32) 129.07 -0.002791 0.20 129.27 124. A(O 33,C 32,N 34) 126.46 0.008767 -0.60 125.86 125. A(C 31,C 32,N 34) 104.89 -0.002849 0.20 105.09 126. A(C 31,C 32,O 33) 128.65 -0.005918 0.40 129.05 127. A(C 32,N 34,C 35) 113.60 0.000366 -0.03 113.57 128. A(C 35,N 34,H 44) 123.11 0.000061 -0.00 123.10 129. A(C 32,N 34,H 44) 122.95 -0.000353 0.03 122.97 130. A(N 34,C 35,O 36) 126.59 0.003507 -0.24 126.35 131. A(O 36,C 35,C 37) 128.46 -0.003333 0.23 128.69 132. A(N 34,C 35,C 37) 104.95 -0.000172 0.01 104.96 133. A(C 22,C 37,C 31) 122.67 -0.000667 0.04 122.72 134. A(C 31,C 37,C 35) 108.32 -0.002399 0.18 108.51 135. A(C 22,C 37,C 35) 129.00 0.003078 -0.23 128.77 136. L(C 22,C 38,C 39,C 23, 2) 180.07 0.000365 -0.02 180.04 137. L(C 22,C 38,C 39,C 23, 1) 179.98 -0.000296 0.02 180.00 138. L(C 38,C 39,H 40, 2) 180.00 0.000054 -0.00 180.00 139. L(C 38,C 39,H 40, 1) 180.00 -0.000019 0.00 180.00 140. A(H 45,C 43,H 46) 110.91 0.009759 -1.00 109.91 141. A(H 42,C 43,H 46) 112.77 0.007004 -0.79 111.99 142. A(C 30,C 43,H 46) 108.81 -0.006098 0.66 109.47 143. A(H 42,C 43,H 45) 112.06 0.002041 -0.24 111.81 144. A(C 30,C 43,H 45) 103.91 -0.012639 1.31 105.21 145. A(C 30,C 43,H 42) 107.92 -0.002452 0.31 108.23 146. A(C 5,H 46,H 17) 19.13 0.001117 -0.10 19.03 147. A(C 5,H 46,C 43) 114.69 -0.006661 0.79 115.48 148. A(H 17,H 46,C 43) 133.53 -0.005530 0.68 134.21 149. D(C 6,C 1,N 0,C 12) -2.06 -0.000292 0.04 -2.02 150. D(C 2,C 1,N 0,C 12) 178.58 -0.000922 0.12 178.70 151. D(C 2,C 1,N 0,H 13) 4.60 0.000191 -0.03 4.57 152. D(C 6,C 1,N 0,H 13) -176.04 0.000822 -0.11 -176.15 153. D(H 14,C 2,C 1,N 0) -0.22 -0.000608 0.08 -0.13 154. D(C 3,C 2,C 1,C 6) 0.20 -0.000622 0.08 0.28 155. D(C 3,C 2,C 1,N 0) 179.49 0.000063 -0.01 179.48 156. D(H 14,C 2,C 1,C 6) -179.51 -0.001293 0.18 -179.33 157. D(H 15,C 3,C 2,H 14) -0.71 0.000683 -0.09 -0.80 158. D(H 15,C 3,C 2,C 1) 179.59 0.000015 -0.00 179.58 159. D(C 4,C 3,C 2,H 14) 179.18 0.001294 -0.18 179.01 160. D(C 4,C 3,C 2,C 1) -0.52 0.000626 -0.09 -0.61 161. D(C 5,C 4,C 3,H 15) -179.61 0.000626 -0.09 -179.70 162. D(H 16,C 4,C 3,H 15) 0.21 0.000044 -0.01 0.20 163. D(C 5,C 4,C 3,C 2) 0.49 0.000012 -0.00 0.49 164. D(H 16,C 4,C 3,C 2) -179.69 -0.000570 0.08 -179.61 165. D(C 6,C 5,C 4,H 16) -179.94 -0.000095 0.01 -179.92 166. D(H 17,C 5,C 4,C 3) 179.88 -0.000802 0.10 179.98 167. D(H 17,C 5,C 4,H 16) 0.06 -0.000218 0.02 0.08 168. D(H 46,C 5,C 4,C 3) -131.33 -0.000379 0.06 -131.27 169. D(C 6,C 5,C 4,C 3) -0.12 -0.000679 0.09 -0.03 170. D(C 7,C 6,C 5,C 4) 179.26 -0.000092 0.01 179.27 171. D(C 1,C 6,C 5,H 46) 133.00 0.000850 -0.11 132.89 172. D(C 1,C 6,C 5,H 17) 179.81 0.000802 -0.10 179.70 173. D(C 1,C 6,C 5,C 4) -0.20 0.000678 -0.09 -0.29 174. D(C 7,C 6,C 5,H 17) -0.74 0.000032 0.00 -0.73 175. D(C 7,C 6,C 1,C 2) -179.43 0.000558 -0.08 -179.51 176. D(C 5,C 6,C 1,C 2) 0.16 -0.000025 0.00 0.16 177. D(C 5,C 6,C 1,N 0) -179.26 -0.000600 0.08 -179.18 178. D(C 7,C 6,C 1,N 0) 1.15 -0.000017 0.00 1.15 179. D(C 8,C 7,C 6,C 1) 179.54 -0.000368 0.05 179.59 180. D(C 8,C 7,C 6,C 5) 0.03 0.000338 -0.05 -0.01 181. D(C 12,C 7,C 6,C 5) -179.35 0.000963 -0.13 -179.48 182. D(C 12,C 7,C 6,C 1) 0.16 0.000257 -0.04 0.12 183. D(H 18,C 8,C 7,C 12) -179.21 0.000021 -0.00 -179.22 184. D(H 18,C 8,C 7,C 6) 1.46 0.000694 -0.10 1.37 185. D(C 9,C 8,C 7,C 12) 0.24 0.000424 -0.06 0.18 186. D(C 9,C 8,C 7,C 6) -179.08 0.001097 -0.16 -179.24 187. D(H 19,C 9,C 8,H 18) -0.19 0.000177 -0.02 -0.21 188. D(H 19,C 9,C 8,C 7) -179.65 -0.000236 0.03 -179.61 189. D(C 10,C 9,C 8,H 18) 179.77 0.000440 -0.06 179.71 190. D(C 10,C 9,C 8,C 7) 0.32 0.000027 -0.00 0.31 191. D(H 20,C 10,C 9,H 19) -0.64 0.000147 -0.02 -0.67 192. D(H 20,C 10,C 9,C 8) 179.39 -0.000116 0.02 179.41 193. D(C 11,C 10,C 9,H 19) 179.40 -0.000392 0.06 179.46 194. D(C 11,C 10,C 9,C 8) -0.56 -0.000655 0.09 -0.47 195. D(H 21,C 11,C 10,H 20) 1.19 -0.000299 0.04 1.23 196. D(H 21,C 11,C 10,C 9) -178.86 0.000239 -0.03 -178.89 197. D(C 12,C 11,C 10,H 20) -179.74 0.000254 -0.03 -179.77 198. D(C 12,C 11,C 10,C 9) 0.22 0.000792 -0.11 0.11 199. D(C 7,C 12,C 11,H 21) 179.43 0.000219 -0.03 179.40 200. D(C 7,C 12,C 11,C 10) 0.36 -0.000314 0.04 0.40 201. D(N 0,C 12,C 11,H 21) -0.20 -0.000263 0.04 -0.17 202. D(C 11,C 12,C 7,C 8) -0.59 -0.000284 0.04 -0.55 203. D(C 11,C 12,C 7,C 6) 178.90 -0.000794 0.11 179.01 204. D(N 0,C 12,C 11,C 10) -179.28 -0.000796 0.11 -179.17 205. D(N 0,C 12,C 7,C 8) 179.11 0.000120 -0.02 179.09 206. D(N 0,C 12,C 7,C 6) -1.40 -0.000390 0.06 -1.35 207. D(C 11,C 12,N 0,H 13) -4.16 -0.000182 0.03 -4.13 208. D(C 11,C 12,N 0,C 1) -178.16 0.000884 -0.12 -178.29 209. D(C 7,C 12,N 0,H 13) 176.17 -0.000625 0.09 176.26 210. D(C 7,C 12,N 0,C 1) 2.16 0.000441 -0.06 2.10 211. D(H 46,H 17,C 5,C 4) 93.57 0.000552 -0.07 93.51 212. D(H 46,H 17,C 5,C 6) -86.43 0.000426 -0.06 -86.49 213. D(C 29,C 23,C 22,C 38) -179.86 -0.000819 0.12 -179.75 214. D(C 29,C 23,C 22,C 37) -0.94 0.000171 -0.02 -0.97 215. D(C 24,C 23,C 22,C 38) -0.33 0.000100 -0.01 -0.34 216. D(C 24,C 23,C 22,C 37) 178.59 0.001090 -0.15 178.44 217. D(N 26,C 24,C 23,C 29) -0.99 0.000897 -0.13 -1.12 218. D(N 26,C 24,C 23,C 22) 179.42 0.000083 -0.01 179.41 219. D(O 25,C 24,C 23,C 29) 178.69 0.001082 -0.15 178.54 220. D(O 25,C 24,C 23,C 22) -0.90 0.000268 -0.04 -0.94 221. D(H 41,N 26,C 24,O 25) -1.05 -0.000171 0.02 -1.03 222. D(H 41,N 26,C 24,C 23) 178.64 -0.000013 0.00 178.64 223. D(C 27,N 26,C 24,O 25) -177.90 -0.000913 0.13 -177.77 224. D(C 27,N 26,C 24,C 23) 1.79 -0.000754 0.11 1.90 225. D(C 29,C 27,N 26,H 41) -178.68 -0.000357 0.05 -178.63 226. D(C 29,C 27,N 26,C 24) -1.83 0.000381 -0.05 -1.88 227. D(O 28,C 27,N 26,H 41) 1.21 -0.000032 0.01 1.21 228. D(O 28,C 27,N 26,C 24) 178.05 0.000706 -0.10 177.96 229. D(C 30,C 29,C 27,O 28) 0.84 0.000603 -0.08 0.76 230. D(C 30,C 29,C 27,N 26) -179.28 0.000959 -0.13 -179.41 231. D(C 23,C 29,C 27,O 28) -178.78 -0.000108 0.01 -178.77 232. D(C 23,C 29,C 27,N 26) 1.10 0.000248 -0.03 1.07 233. D(C 30,C 29,C 23,C 24) -179.72 -0.001366 0.19 -179.53 234. D(C 30,C 29,C 23,C 22) -0.10 -0.000591 0.08 -0.02 235. D(C 27,C 29,C 23,C 24) -0.07 -0.000717 0.10 0.03 236. D(C 27,C 29,C 23,C 22) 179.55 0.000059 -0.01 179.54 237. D(C 43,C 30,C 29,C 27) 0.36 -0.000348 0.06 0.41 238. D(C 43,C 30,C 29,C 23) 179.93 0.000474 -0.05 179.88 239. D(C 31,C 30,C 29,C 27) -178.59 -0.000396 0.05 -178.54 240. D(C 31,C 30,C 29,C 23) 0.98 0.000426 -0.06 0.92 241. D(C 37,C 31,C 30,C 43) -179.77 0.000147 -0.03 -179.80 242. D(C 37,C 31,C 30,C 29) -0.82 0.000158 -0.02 -0.85 243. D(C 32,C 31,C 30,C 43) -0.30 0.000486 -0.07 -0.37 244. D(C 32,C 31,C 30,C 29) 178.65 0.000498 -0.07 178.58 245. D(N 34,C 32,C 31,C 37) -0.21 -0.000154 0.02 -0.19 246. D(N 34,C 32,C 31,C 30) -179.74 -0.000429 0.06 -179.68 247. D(O 33,C 32,C 31,C 37) -179.98 0.000014 -0.00 -179.99 248. D(O 33,C 32,C 31,C 30) 0.48 -0.000262 0.03 0.52 249. D(H 44,N 34,C 32,O 33) -5.65 0.000871 -0.12 -5.78 250. D(H 44,N 34,C 32,C 31) 174.57 0.001076 -0.15 174.42 251. D(C 35,N 34,C 32,O 33) -179.10 0.000166 -0.03 -179.12 252. D(C 35,N 34,C 32,C 31) 1.13 0.000372 -0.05 1.07 253. D(C 37,C 35,N 34,H 44) -174.96 -0.001130 0.16 -174.80 254. D(C 37,C 35,N 34,C 32) -1.53 -0.000455 0.06 -1.46 255. D(O 36,C 35,N 34,H 44) 4.57 -0.000921 0.13 4.69 256. D(O 36,C 35,N 34,C 32) 178.00 -0.000246 0.03 178.03 257. D(C 31,C 37,C 35,O 36) -178.19 0.000030 -0.01 -178.20 258. D(C 22,C 37,C 35,O 36) 0.85 0.000816 -0.12 0.73 259. D(C 22,C 37,C 35,N 34) -179.64 0.001075 -0.15 -179.79 260. D(C 35,C 37,C 31,C 32) -0.68 -0.000103 0.01 -0.67 261. D(C 35,C 37,C 31,C 30) 178.89 0.000145 -0.02 178.87 262. D(C 22,C 37,C 31,C 32) -179.80 -0.000874 0.12 -179.68 263. D(C 22,C 37,C 31,C 30) -0.23 -0.000626 0.09 -0.14 264. D(C 35,C 37,C 22,C 38) 1.10 0.000527 -0.07 1.03 265. D(C 35,C 37,C 22,C 23) -177.82 -0.000462 0.07 -177.75 266. D(C 31,C 37,C 35,N 34) 1.32 0.000289 -0.04 1.28 267. D(C 31,C 37,C 22,C 38) -179.98 0.001407 -0.20 -180.17 268. D(C 31,C 37,C 22,C 23) 1.10 0.000417 -0.06 1.04 269. D(H 46,C 43,C 30,C 29) -82.84 -0.000729 0.10 -82.74 270. D(H 45,C 43,C 30,C 31) -145.76 0.001246 -0.07 -145.83 271. D(H 45,C 43,C 30,C 29) 35.37 0.001140 -0.06 35.31 272. D(H 42,C 43,C 30,C 31) -26.65 -0.003966 0.46 -26.18 273. D(H 42,C 43,C 30,C 29) 154.49 -0.004072 0.46 154.95 274. D(C 43,H 46,C 5,C 6) -56.72 -0.000478 0.06 -56.65 275. D(C 43,H 46,C 5,C 4) 79.09 -0.000081 0.03 79.13 276. D(C 5,H 46,C 43,H 42) 127.76 -0.006223 0.76 128.52 277. D(C 5,H 46,C 43,C 30) 8.06 -0.003437 0.41 8.47 278. D(H 17,H 46,C 43,H 45) -109.67 0.010179 -1.04 -110.72 279. D(H 17,H 46,C 43,H 42) 123.72 -0.005948 0.71 124.42 280. D(H 17,H 46,C 43,C 30) 4.02 -0.003163 0.36 4.38 281. D(C 43,H 46,H 17,C 5) 11.26 -0.000806 0.14 11.40 282. D(H 17,H 46,C 5,C 6) 114.32 -0.000185 -0.00 114.32 283. D(H 17,H 46,C 5,C 4) -109.87 0.000212 -0.03 -109.90 284. D(C 43,H 46,C 5,H 17) -171.03 -0.000293 0.06 -170.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.033 %) Internal coordinates : 0.000 s ( 0.042 %) B/P matrices and projection : 0.015 s (11.405 %) Hessian update/contruction : 0.005 s ( 3.458 %) Making the step : 0.018 s (13.692 %) Converting the step to Cartesian: 0.094 s (70.035 %) Storing new data : 0.000 s ( 0.147 %) Checking convergence : 0.000 s ( 0.163 %) Final printing : 0.001 s ( 1.019 %) Total time : 0.134 s Time for energy+gradient : 0.695 s Time for complete geometry iter : 0.832 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.618645 -3.075828 -0.103947 C 1.711725 -2.579824 0.805950 C 2.974254 -2.317267 0.300482 C 3.911645 -1.795549 1.474063 C 3.607924 -1.508366 3.106914 C 2.355603 -1.752875 3.607023 C 1.400461 -2.304083 2.458426 C 0.042707 -2.691403 2.539536 C -0.821576 -2.666086 3.798790 C -2.103471 -3.119506 3.440877 C -2.521124 -3.602879 1.850118 C -1.674668 -3.647404 0.576323 C -0.386493 -3.175693 0.932129 H 0.584791 -3.404924 -1.289514 H 3.208569 -2.494915 -0.961090 H 4.897440 -1.591792 1.116097 H 4.362175 -1.082439 3.984809 H 2.125026 -1.514749 4.873952 H -0.491292 -2.275573 5.026373 H -2.794687 -3.095038 4.397379 H -3.526227 -3.961839 1.609650 H -1.997505 -4.003550 -0.656036 C 0.113159 1.098378 -0.307406 C 1.367717 1.527255 0.456692 C 2.631161 1.769438 -0.315940 O 2.861890 1.621976 -1.685322 N 3.552511 2.207025 0.919301 C 3.044529 2.208468 2.395365 O 3.730506 2.510248 3.608197 C 1.588251 1.768395 2.095084 C 0.580287 1.579024 3.188459 C -0.673348 1.124688 2.395714 C -1.992025 0.772565 3.067350 O -2.339360 0.803224 4.406122 N -2.859085 0.364264 1.783480 C -2.288973 0.385881 0.349150 O -2.847921 0.037218 -0.906998 C -0.891633 0.894526 0.755814 C -0.097509 0.823468 -1.974425 C -0.274644 0.591856 -3.353794 H -0.049301 0.182397 -4.606883 H 4.503387 2.426857 0.768512 H 0.210319 1.989590 5.276677 C 0.797332 1.814360 5.006557 H -3.767481 -0.038227 1.894356 H 1.204215 2.422872 5.165301 H 1.147738 1.092878 5.558098 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 1.169070 -5.812472 -0.196431 1 C 6.0000 0 12.011 3.234691 -4.875162 1.523026 2 C 6.0000 0 12.011 5.620526 -4.379000 0.567829 3 C 6.0000 0 12.011 7.391939 -3.393096 2.785576 4 C 6.0000 0 12.011 6.817989 -2.850399 5.871216 5 C 6.0000 0 12.011 4.451444 -3.312453 6.816286 6 C 6.0000 0 12.011 2.646488 -4.354085 4.645751 7 C 6.0000 0 12.011 0.080705 -5.086014 4.799028 8 C 6.0000 0 12.011 -1.552553 -5.038172 7.178673 9 C 6.0000 0 12.011 -3.974985 -5.895011 6.502316 10 C 6.0000 0 12.011 -4.764235 -6.808455 3.496217 11 C 6.0000 0 12.011 -3.164664 -6.892595 1.089093 12 C 6.0000 0 12.011 -0.730365 -6.001189 1.761468 13 H 1.0000 0 1.008 1.105094 -6.434374 -2.436828 14 H 1.0000 0 1.008 6.063316 -4.714706 -1.816197 15 H 1.0000 0 1.008 9.254821 -3.008052 2.109118 16 H 1.0000 0 1.008 8.243317 -2.045513 7.530197 17 H 1.0000 0 1.008 4.015718 -2.862461 9.210434 18 H 1.0000 0 1.008 -0.928407 -4.300210 9.498469 19 H 1.0000 0 1.008 -5.281192 -5.848775 8.309842 20 H 1.0000 0 1.008 -6.663604 -7.486792 3.041797 21 H 1.0000 0 1.008 -3.774737 -7.565614 -1.239729 22 C 6.0000 0 12.011 0.213840 2.075634 -0.580914 23 C 6.0000 0 12.011 2.584610 2.886093 0.863023 24 C 6.0000 0 12.011 4.972174 3.343753 -0.597040 25 O 8.0000 0 15.999 5.408188 3.065090 -3.184796 26 N 7.0000 0 14.007 6.713274 4.170674 1.737227 27 C 6.0000 0 12.011 5.753326 4.173400 4.526584 28 O 8.0000 0 15.999 7.049634 4.743681 6.818504 29 C 6.0000 0 12.011 3.001359 3.341783 3.959136 30 C 6.0000 0 12.011 1.096584 2.983923 6.025315 31 C 6.0000 0 12.011 -1.272444 2.125352 4.527243 32 C 6.0000 0 12.011 -3.764381 1.459937 5.796451 33 O 8.0000 0 15.999 -4.420751 1.517874 8.326363 34 N 7.0000 0 14.007 -5.402888 0.688360 3.370289 35 C 6.0000 0 12.011 -4.325531 0.729210 0.659798 36 O 8.0000 0 15.999 -5.381791 0.070331 -1.713978 37 C 6.0000 0 12.011 -1.684942 1.690410 1.428282 38 C 6.0000 0 12.011 -0.184265 1.556128 -3.731123 39 C 6.0000 0 12.011 -0.519002 1.118447 -6.337753 40 H 1.0000 0 1.008 -0.093166 0.344681 -8.705748 41 H 1.0000 0 1.008 8.510169 4.586096 1.452277 42 H 1.0000 0 1.008 0.397446 3.759780 9.971474 43 C 6.0000 0 12.011 1.506739 3.428644 9.461021 44 H 1.0000 0 1.008 -7.119508 -0.072239 3.579814 45 H 1.0000 0 1.008 2.275637 4.578565 9.761004 46 H 1.0000 0 1.008 2.168911 2.065241 10.503283 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (f61b916) compiled by 'froitzheim@fs7' on 2026-04-21 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for g-xTB: * T. Froitzheim, M. Müller, A. Hansen, S. Grimme, ChemRxiv, 2025, preprint. DOI: 10.26434/chemrxiv-2025-bjxv for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys. 159, 144106 (2023). DOI: 10.1063/5.0167484 for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher, M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, M. Friede, T. Froitzheim, I. Gerasimov, C. Hölzer, A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/06/02 at 07:52:10.358 ID Z sym. atoms 1 7 N 1, 27, 35 2 6 C 2-13, 23-25, 28, 30-33, 36, 38-40, 44 3 1 H 14-22, 41-43, 45-47 4 8 O 26, 29, 34, 37 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/jearias/g-xtb/xtb-6.7.1/bin/xtb carbazole----17-CCH_19-CH3--PmDI_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace carbazole----17-CCH_19-CH3--PmDI --input carbazole----17-CCH_19-CH3--PmDI_XTB.input.tmp --acc 0.200000 --gxtb hostname : node016 calculation namespace : carbazole----17-CCH_19-CH3--PmDI coordinate file : carbazole----17-CCH_19-CH3--PmDI_XTB.xyz omp threads : 1 molecular fragmentation (1/2 indicates fragments): 11111111111111111111112222222222222222222222222 # atoms in fragment 1/2: 22 25 fragment masses (1/2) : 167.21 254.20 CMA distance (Bohr) : 7.513 constraining FC (au) : 0.0500 Wavefunction read from restart file core increment energy -1.3002631397298E+03 Eh dispersion energy 6.9973127605213E-03 Eh molecular charge 0.0000000000000E+00 e number of electrons 1.5399999999840E+02 e number of unpaired electrons 0.0000000000000E+00 e wavefunction unrestricted integral cutoff 2.6907767250513E+01 bohr energy convergence 2.0000000000000E-07 Eh density convergence 4.0000000000000E-06 e ------------------------------------------------------------ cycle total energy energy error density error ------------------------------------------------------------ 1 -1424.503955075 -1.2424781E+02 0.0000000E+00 2 -1424.793683199 -2.8972812E-01 1.7699467E-02 3 -1424.930057932 -1.3637473E-01 1.2840131E-02 4 -1425.220225117 -2.9016718E-01 9.7256518E-03 5 -1425.264372206 -4.4147089E-02 1.3599750E-02 6 -1425.281065993 -1.6693787E-02 9.0728086E-03 7 -1425.299191612 -1.8125619E-02 5.5784325E-03 8 -1425.301755788 -2.5641762E-03 2.6556678E-03 9 -1425.302398661 -6.4287326E-04 5.7803432E-04 10 -1425.302776735 -3.7807333E-04 9.6648185E-05 11 -1425.302920937 -1.4420191E-04 6.5913004E-05 12 -1425.302991029 -7.0092457E-05 5.3976325E-05 13 -1425.303077678 -8.6649109E-05 4.1245519E-05 14 -1425.303119582 -4.1903586E-05 1.9643889E-05 15 -1425.303152673 -3.3091050E-05 1.1938446E-05 16 -1425.303159332 -6.6594051E-06 4.9309489E-06 17 -1425.303167520 -8.1874382E-06 4.3011176E-06 18 -1425.303171033 -3.5129851E-06 2.2393771E-06 19 -1425.303171305 -2.7231494E-07 1.1316861E-06 20 -1425.303171626 -3.2131669E-07 1.1247431E-06 21 -1425.303171627 -5.6655836E-10 1.3179761E-06 ------------------------------------------------------------ electronic energy -1.2504702920982E+02 Eh total energy -1.4253031716269E+03 Eh Post processing: | Mayer-Wiberg bond orders | Molecular Multipole Moments total: 0.863 sec - increment 0.000 sec ( 0%) - repulsion 0.000 sec ( 0%) - dispersion 0.009 sec ( 0%) - coulomb 0.002 sec ( 0%) - exchange 0.000 sec ( 0%) - hamiltonian 0.058 sec ( 6%) - acp 0.028 sec ( 3%) - spin polarization 0.000 sec ( 0%) - post processing 0.001 sec ( 0%) - scc 0.494 sec ( 57%) - coulomb gradient 0.002 sec ( 0%) - dispersion gradient 0.002 sec ( 0%) - exchange gradient 0.003 sec ( 0%) - repulsion gradient 0.000 sec ( 0%) - acp gradient 0.102 sec ( 11%) - hamiltonian gradient 0.162 sec ( 18%) - gradient 0.271 sec ( 31%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -1425.303171626858 Eh :: :: gradient norm 2.116014147860 Eh/a0 :: :: HOMO-LUMO gap 3.059345963999 eV :: ::.................................................:: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -1425.303171626858 Eh | | GRADIENT NORM 2.116014147860 Eh/α | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/06/02 at 07:52:11.387 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 1.028 sec * cpu-time: 0 d, 0 h, 0 min, 0.878 sec * ratio c/w: 0.854 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.868 sec * cpu-time: 0 d, 0 h, 0 min, 0.868 sec * ratio c/w: 1.000 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1425.303171626860 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.016694132 -0.015337881 -0.078594924 2 C : 0.005779239 -0.003948842 -0.009613429 3 C : -0.049537493 -0.026354125 -0.042787666 4 C : 0.036282566 0.006973062 -0.001534221 5 C : -0.034963104 -0.002441927 0.039402306 6 C : 0.042728914 0.017008282 0.024987122 7 C : -0.008765132 0.004410679 0.040962584 8 C : 0.012591879 0.008946105 0.029022222 9 C : -0.008169940 0.004206653 0.042882097 10 C : 0.019129640 0.009212807 0.019074419 11 C : -0.023835587 -0.006003417 0.001722445 12 C : 0.026488281 -0.008351195 -0.057905812 13 C : 0.000763125 -0.002507112 -0.001634261 14 H : -0.004257764 -0.027505311 -0.101024513 15 H : 0.003789985 -0.014579467 -0.082731500 16 H : -0.011212785 -0.004577947 -0.006142070 17 H : 0.023438619 0.021770059 0.064605055 18 H : -0.002148641 0.020335273 0.085278387 19 H : 0.016791636 0.025631945 0.086493009 20 H : -0.008123649 0.010643074 0.055498778 21 H : -0.001360847 -0.005430524 -0.020861214 22 H : -0.015944141 -0.022738024 -0.085355381 23 C : -0.011957583 -0.002935069 -0.034023705 24 C : 0.016085780 0.003155259 -0.013317749 25 C : -0.037686932 0.000416883 0.047681477 26 O : 0.017035033 -0.024264469 -0.185045585 27 N : 0.016080300 0.006418466 -0.007955579 28 C : -0.053174240 -0.012262076 -0.016724087 29 O : 0.087222007 0.038677137 0.163588307 30 C : 0.010510537 0.006893842 0.011701651 31 C : 0.014065255 0.016164726 0.057721050 32 C : -0.000030573 0.003556993 0.019255823 33 C : 0.043775795 0.010890000 -0.052511210 34 O : -0.036031738 0.007449057 0.178445308 35 N : -0.008437950 0.000866153 0.009045381 36 C : 0.043064417 0.020543440 0.014263039 37 O : -0.068398306 -0.044992104 -0.171842395 38 C : -0.020791799 -0.006778373 -0.006618518 39 C : 0.008740962 0.022791581 0.126467823 40 C : -0.046726328 -0.008684584 -0.144634238 41 H : 0.018090896 -0.031126329 -0.089706678 42 H : -0.008507834 -0.001403236 0.003206248 43 H : 1.220833640 -0.304875321 -0.496160199 44 C : -0.671156905 0.828710839 0.744785906 45 H : -0.001307681 -0.002358234 -0.004565864 46 H : -0.480467583 -0.634317607 -0.113047230 47 H : -0.053599838 0.118100862 -0.041752411 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000026607 -0.0000016210 -0.0000101218 Norm of the Cartesian gradient ... 2.1160141479 RMS gradient ... 0.1782005380 MAX gradient ... 1.2208336402 ------------------------------------------------------------------------------ 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 .... 47 Number of internal coordinates .... 284 Current Energy .... -1425.303171627 Eh Current gradient norm .... 2.116014148 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Geometry is far from reference (RMSD = 4.37 Angs). Resetting model Hessian. Build internal Hessian .... (Almloef) done Updating Hessian with the last 2 steps .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.779525896 Lowest eigenvalues of augmented Hessian: -1.393940773 0.009267981 0.010014255 0.010076053 0.010389980 Length of the computed step .... 0.803526867 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.008053 iter: 5 x= -0.000228 g=11875.323973 f(x)= 44.527109 iter: 10 x= -0.877134 g= 4.741548 f(x)= 2.296089 iter: 15 x= -4.973426 g= 0.038770 f(x)= 0.014337 The output lambda is .... -5.016545 (19 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.2669640018 RMS(Int)= 0.0180582007 Iter 5: RMS(Cart)= 0.0293585324 RMS(Int)= 0.0053855291 Iter 10: RMS(Cart)= 0.0256422488 RMS(Int)= 0.0041213006 Iter 15: RMS(Cart)= 0.0200148217 RMS(Int)= 0.0032948163 Iter 20: RMS(Cart)= 0.0161330910 RMS(Int)= 0.0026440462 Iter 25: RMS(Cart)= 0.0129432798 RMS(Int)= 0.0021246632 Iter 30: RMS(Cart)= 0.0104145922 RMS(Int)= 0.0017081048 Iter 35: RMS(Cart)= 0.0083691608 RMS(Int)= 0.0013735611 Iter 40: RMS(Cart)= 0.0067347065 RMS(Int)= 0.0011047488 Iter 45: RMS(Cart)= 0.0054149018 RMS(Int)= 0.0008886275 Iter 50: RMS(Cart)= 0.0043573908 RMS(Int)= 0.0007148455 Iter 55: RMS(Cart)= 0.0035044185 RMS(Int)= 0.0005750691 Iter 60: RMS(Cart)= 0.0028198985 RMS(Int)= 0.0004626411 Iter 65: RMS(Cart)= 0.0022682288 RMS(Int)= 0.0003721979 Iter 70: RMS(Cart)= 0.0018250920 RMS(Int)= 0.0002994410 Iter 75: RMS(Cart)= 0.0014681637 RMS(Int)= 0.0002409074 Iter 80: RMS(Cart)= 0.0011812899 RMS(Int)= 0.0001938175 Iter 85: RMS(Cart)= 0.0009503151 RMS(Int)= 0.0001559322 Iter 90: RMS(Cart)= 0.0007646065 RMS(Int)= 0.0001254529 Iter 95: RMS(Cart)= 0.0006151232 RMS(Int)= 0.0001009312 RMS(Cart) too big - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.3691684941 RMS(Int)= 0.3733304111 Iter 5: RMS(Cart)= 0.3590172748 RMS(Int)= 0.0734103192 Iter 10: RMS(Cart)= 0.2664619679 RMS(Int)= 0.0425774708 Iter 15: RMS(Cart)= 0.1410218267 RMS(Int)= 0.0065269502 Iter 20: RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.7612648689 RMS(Int)= 0.0287226092 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.1330113453 RMS(Int)= 0.2120939748 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.1078692491 RMS(Int)= 0.0218491190 Iter 5: RMS(Cart)= 0.2430021361 RMS(Int)= 0.2322481119 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0178017249 Transforming coordinates: Iter 0: RMS(Cart)= 0.2061334271 RMS(Int)= 0.5275371843 Iter 5: RMS(Cart)= 0.0007183844 RMS(Int)= 0.0000793455 Iter 10: RMS(Cart)= 0.0000411316 RMS(Int)= 0.0000048411 Iter 15: RMS(Cart)= 0.0000026374 RMS(Int)= 0.0000002906 Iter 20: RMS(Cart)= 0.0000001493 RMS(Int)= 0.0000000178 Step has a component that is too large in Cartesian (2.008, max allowed 1.701)! Will check both structures by computing the best RMSD. The RMSD after the step is still OK, moving on in interal coordinates (0.340, max allowed 1.701). done Storing new coordinates .... done The predicted energy change is .... -0.486806448 Previously predicted energy change .... -0.041135279 Actually observed energy change .... 1.604844236 Ratio of predicted to observed change .... 39.013816932 New trust radius .... 0.200000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 1.6048442356 0.0000010000 NO RMS gradient 0.1033176883 0.0000300000 NO MAX gradient 1.3503579226 0.0001000000 NO RMS step 0.0178017249 0.0006000000 NO MAX step 0.2317525369 0.0010000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1226 Max(Angles) 0.68 Max(Dihed) 0.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.5062 0.072385 -0.0068 1.4994 2. B(C 2,C 1) 1.3851 -0.004845 0.0004 1.3855 3. B(C 3,C 2) 1.5900 0.110669 -0.0105 1.5796 4. B(C 4,C 3) 1.6855 0.116370 -0.0114 1.6741 5. B(C 5,C 4) 1.3705 -0.015621 0.0013 1.3718 6. B(C 6,C 5) 1.5923 0.088875 -0.0086 1.5837 7. B(C 6,C 1) 1.7040 0.120000 -0.0117 1.6923 8. B(C 7,C 6) 1.4142 -0.005986 0.0005 1.4148 9. B(C 8,C 7) 1.5275 0.069450 -0.0066 1.5209 10. B(C 9,C 8) 1.4060 0.019674 -0.0019 1.4042 11. B(C 10,C 9) 1.7142 0.122195 -0.0120 1.7022 12. B(C 11,C 10) 1.5300 0.088782 -0.0083 1.5217 13. B(C 12,C 11) 1.4172 0.013188 -0.0013 1.4159 14. B(C 12,C 7) 1.7328 0.129533 -0.0127 1.7201 15. B(C 12,N 0) 1.4470 0.049983 -0.0046 1.4424 16. B(H 13,N 0) 1.2309 0.102379 -0.0098 1.2211 17. B(H 14,C 2) 1.2954 0.083453 -0.0081 1.2873 18. B(H 15,C 3) 1.0684 -0.009155 0.0008 1.0692 19. B(H 16,C 4) 1.2333 0.067841 -0.0065 1.2268 20. B(H 17,C 5) 1.3096 0.075045 -0.0072 1.3024 21. B(H 18,C 8) 1.3299 0.091533 -0.0089 1.3210 22. B(H 19,C 9) 1.1804 0.049942 -0.0047 1.1756 23. B(H 20,C 10) 1.0940 0.007614 -0.0007 1.0933 24. B(H 21,C 11) 1.3228 0.089538 -0.0087 1.3141 25. B(C 23,C 22) 1.5303 0.071128 -0.0067 1.5235 26. B(C 24,C 23) 1.5006 0.013966 -0.0013 1.4993 27. B(O 25,C 24) 1.3965 0.186292 -0.0162 1.3803 28. B(O 25,H 14) 4.1945 0.010235 -0.0010 4.1934 29. B(N 26,C 24) 1.6019 0.094124 -0.0091 1.5928 30. B(C 27,N 26) 1.5610 0.096990 -0.0091 1.5519 31. B(O 28,C 27) 1.4257 0.189320 -0.0167 1.4090 32. B(C 29,C 23) 1.6707 0.130021 -0.0125 1.6582 33. B(C 29,C 27) 1.5507 0.033120 -0.0031 1.5476 34. B(C 30,C 29) 1.4991 0.062870 -0.0058 1.4933 35. B(C 31,C 30) 1.5513 0.083150 -0.0078 1.5435 36. B(C 32,C 31) 1.5212 0.023985 -0.0022 1.5190 37. B(O 33,C 32) 1.3834 0.181901 -0.0157 1.3677 38. B(N 34,C 32) 1.6021 0.096295 -0.0093 1.5928 39. B(C 35,N 34) 1.5436 0.091252 -0.0086 1.5351 40. B(O 36,C 35) 1.4184 0.190195 -0.0167 1.4017 41. B(C 37,C 35) 1.5416 0.028634 -0.0027 1.5389 42. B(C 37,C 31) 1.6703 0.131482 -0.0126 1.6577 43. B(C 37,C 22) 1.4770 0.048480 -0.0046 1.4725 44. B(C 38,C 22) 1.7026 0.113752 -0.0111 1.6916 45. B(C 39,C 38) 1.4099 0.242324 -0.0206 1.3893 46. B(H 40,H 13) 4.9271 -0.005255 0.0004 4.9275 47. B(H 40,C 39) 1.3374 0.098651 -0.0096 1.3278 48. B(H 41,N 26) 0.9875 -0.009000 0.0008 0.9883 49. B(C 43,H 42) 0.6695 -1.350358 0.1226 0.7922 50. B(C 43,C 30) 1.8461 0.098845 -0.0099 1.8362 51. B(H 44,C 10) 3.7765 0.005515 -0.0006 3.7759 52. B(H 44,N 34) 0.9997 0.002072 -0.0002 0.9995 53. B(H 45,C 43) 0.7490 -0.800285 0.0727 0.8217 54. B(H 46,C 5) 3.6557 0.012409 -0.0014 3.6543 55. B(H 46,H 17) 2.8676 -0.013308 0.0014 2.8689 56. B(H 46,C 43) 0.9734 -0.128772 0.0114 0.9848 57. A(C 1,N 0,H 13) 133.62 0.035149 -0.36 133.25 58. A(C 12,N 0,H 13) 130.70 0.031056 -0.32 130.39 59. A(C 1,N 0,C 12) 95.41 -0.066192 0.68 96.09 60. A(C 2,C 1,C 6) 119.32 -0.014619 0.15 119.47 61. A(N 0,C 1,C 6) 120.43 0.050352 -0.51 119.92 62. A(N 0,C 1,C 2) 120.23 -0.035772 0.37 120.60 63. A(C 3,C 2,H 14) 131.09 0.026620 -0.29 130.80 64. A(C 1,C 2,C 3) 109.28 -0.029396 0.31 109.59 65. A(C 1,C 2,H 14) 119.62 0.002729 -0.02 119.60 66. A(C 2,C 3,C 4) 131.66 0.039600 -0.41 131.25 67. A(C 2,C 3,H 15) 111.05 -0.029899 0.31 111.36 68. A(C 4,C 3,H 15) 117.28 -0.009723 0.10 117.38 69. A(C 5,C 4,H 16) 111.14 -0.021100 0.23 111.37 70. A(C 3,C 4,H 16) 129.66 0.035719 -0.37 129.29 71. A(C 3,C 4,C 5) 119.19 -0.014633 0.14 119.33 72. A(C 6,C 5,H 46) 117.15 0.009719 -0.10 117.05 73. A(C 4,C 5,C 6) 110.28 -0.023031 0.24 110.52 74. A(C 4,C 5,H 17) 118.78 0.005576 -0.06 118.73 75. A(H 17,C 5,H 46) 44.27 0.004162 -0.03 44.24 76. A(C 6,C 5,H 17) 130.93 0.017459 -0.18 130.75 77. A(C 4,C 5,H 46) 110.97 0.002049 -0.03 110.94 78. A(C 1,C 6,C 7) 100.76 -0.022355 0.22 100.98 79. A(C 5,C 6,C 7) 129.00 -0.019671 0.21 129.21 80. A(C 1,C 6,C 5) 130.24 0.042023 -0.43 129.81 81. A(C 6,C 7,C 12) 105.14 -0.004103 0.04 105.18 82. A(C 8,C 7,C 12) 128.99 0.040940 -0.42 128.58 83. A(C 6,C 7,C 8) 125.87 -0.036839 0.38 126.25 84. A(C 7,C 8,C 9) 107.50 -0.047004 0.48 107.98 85. A(C 9,C 8,H 18) 123.79 0.015441 -0.16 123.63 86. A(C 7,C 8,H 18) 128.71 0.031524 -0.33 128.38 87. A(C 8,C 9,H 19) 108.72 -0.035700 0.38 109.10 88. A(C 8,C 9,C 10) 123.32 0.009729 -0.10 123.21 89. A(C 10,C 9,H 19) 127.96 0.025969 -0.27 127.69 90. A(C 9,C 10,C 11) 130.24 0.034169 -0.36 129.88 91. A(C 9,C 10,H 20) 121.35 0.003807 -0.04 121.31 92. A(C 11,C 10,H 20) 108.40 -0.037988 0.40 108.80 93. A(C 12,C 11,H 21) 123.05 0.014302 -0.14 122.90 94. A(C 10,C 11,H 21) 130.42 0.030240 -0.32 130.10 95. A(C 10,C 11,C 12) 106.51 -0.044593 0.46 106.97 96. A(C 7,C 12,C 11) 123.44 0.006735 -0.07 123.37 97. A(N 0,C 12,C 7) 118.22 0.042377 -0.43 117.79 98. A(N 0,C 12,C 11) 118.33 -0.049124 0.50 118.83 99. A(C 5,H 17,H 46) 117.14 -0.016622 0.20 117.34 100. A(C 23,C 22,C 37) 103.71 -0.044086 0.45 104.16 101. A(C 37,C 22,C 38) 126.75 0.018745 -0.19 126.56 102. A(C 23,C 22,C 38) 129.46 0.025366 -0.26 129.20 103. A(C 24,C 23,C 29) 111.75 0.016141 -0.16 111.58 104. A(C 22,C 23,C 29) 129.67 0.029813 -0.31 129.36 105. A(C 22,C 23,C 24) 118.58 -0.045974 0.47 119.05 106. A(O 25,C 24,N 26) 133.63 0.039325 -0.40 133.23 107. A(C 23,C 24,N 26) 97.55 -0.035160 0.35 97.90 108. A(C 23,C 24,O 25) 128.82 -0.004211 0.04 128.87 109. A(C 24,N 26,C 27) 122.83 0.045058 -0.46 122.37 110. A(C 27,N 26,H 41) 117.23 -0.024471 0.25 117.48 111. A(C 24,N 26,H 41) 119.79 -0.020629 0.21 120.00 112. A(O 28,C 27,C 29) 132.58 0.014295 -0.14 132.44 113. A(N 26,C 27,C 29) 97.02 -0.041543 0.43 97.45 114. A(N 26,C 27,O 28) 130.39 0.027215 -0.28 130.11 115. A(C 27,C 29,C 30) 121.74 -0.031942 0.33 122.07 116. A(C 23,C 29,C 30) 127.46 0.016472 -0.17 127.29 117. A(C 23,C 29,C 27) 110.78 0.015440 -0.16 110.63 118. A(C 29,C 30,C 31) 101.98 -0.048394 0.50 102.49 119. A(C 31,C 30,C 43) 129.47 0.026472 -0.28 129.19 120. A(C 29,C 30,C 43) 128.55 0.021900 -0.23 128.32 121. A(C 32,C 31,C 37) 106.76 -0.001736 0.02 106.77 122. A(C 30,C 31,C 37) 130.37 0.029188 -0.30 130.07 123. A(C 30,C 31,C 32) 122.87 -0.027454 0.28 123.15 124. A(O 33,C 32,N 34) 130.18 0.026975 -0.28 129.91 125. A(C 31,C 32,N 34) 100.04 -0.026497 0.27 100.31 126. A(C 31,C 32,O 33) 129.78 -0.000468 0.01 129.78 127. A(C 32,N 34,C 35) 122.76 0.045067 -0.46 122.30 128. A(C 35,N 34,H 44) 116.38 -0.027490 0.29 116.66 129. A(C 32,N 34,H 44) 120.36 -0.017284 0.17 120.54 130. A(N 34,C 35,O 36) 132.37 0.034122 -0.35 132.02 131. A(O 36,C 35,C 37) 132.21 0.013774 -0.14 132.07 132. A(N 34,C 35,C 37) 95.41 -0.047951 0.49 95.90 133. A(C 22,C 37,C 31) 126.79 0.016854 -0.18 126.61 134. A(C 31,C 37,C 35) 115.02 0.031182 -0.31 114.71 135. A(C 22,C 37,C 35) 118.18 -0.048057 0.49 118.67 136. L(C 22,C 38,C 39,C 23, 2) 179.67 0.002868 -0.03 179.64 137. L(C 22,C 38,C 39,C 23, 1) 180.15 -0.008719 0.08 180.23 138. L(C 38,C 39,H 40, 2) 113.77 -0.000892 0.27 114.03 139. L(C 38,C 39,H 40, 1) 188.56 -0.002615 -0.01 188.55 140. A(H 45,C 43,H 46) 106.65 -0.023760 0.22 106.86 141. A(H 42,C 43,H 46) 106.32 -0.019219 0.18 106.50 142. A(C 30,C 43,H 46) 120.39 0.025987 -0.22 120.16 143. A(H 42,C 43,H 45) 100.26 -0.034413 0.34 100.60 144. A(C 30,C 43,H 45) 112.10 0.023325 -0.22 111.87 145. A(C 30,C 43,H 42) 109.12 0.015017 -0.16 108.97 146. A(C 5,H 46,H 17) 18.59 0.012461 -0.16 18.43 147. A(C 5,H 46,C 43) 113.17 -0.011068 0.17 113.34 148. A(H 17,H 46,C 43) 131.42 0.001522 0.00 131.42 149. D(C 6,C 1,N 0,C 12) -1.96 0.002152 -0.03 -1.99 150. D(C 2,C 1,N 0,C 12) 179.36 0.004336 -0.05 179.31 151. D(C 2,C 1,N 0,H 13) 5.04 0.004209 -0.04 5.00 152. D(C 6,C 1,N 0,H 13) -176.28 0.002026 -0.02 -176.30 153. D(H 14,C 2,C 1,N 0) 0.31 0.004856 -0.05 0.26 154. D(C 3,C 2,C 1,C 6) 0.66 0.003842 -0.04 0.62 155. D(C 3,C 2,C 1,N 0) 179.35 0.002543 -0.02 179.33 156. D(H 14,C 2,C 1,C 6) -178.39 0.006155 -0.07 -178.45 157. D(H 15,C 3,C 2,H 14) -1.59 -0.004024 0.04 -1.55 158. D(H 15,C 3,C 2,C 1) 179.51 -0.000939 0.01 179.52 159. D(C 4,C 3,C 2,H 14) 177.55 -0.006071 0.06 177.61 160. D(C 4,C 3,C 2,C 1) -1.35 -0.002986 0.03 -1.32 161. D(C 5,C 4,C 3,H 15) 179.82 -0.003516 0.03 179.86 162. D(H 16,C 4,C 3,H 15) 0.30 -0.001042 0.01 0.31 163. D(C 5,C 4,C 3,C 2) 0.73 -0.001264 0.01 0.74 164. D(H 16,C 4,C 3,C 2) -178.79 0.001210 -0.01 -178.81 165. D(C 6,C 5,C 4,H 16) -179.89 0.000895 -0.01 -179.90 166. D(H 17,C 5,C 4,C 3) -179.35 0.001408 -0.01 -179.37 167. D(H 17,C 5,C 4,H 16) 0.26 -0.000375 0.00 0.26 168. D(H 46,C 5,C 4,C 3) -130.99 0.007101 -0.07 -131.06 169. D(C 6,C 5,C 4,C 3) 0.50 0.002679 -0.03 0.48 170. D(C 7,C 6,C 5,C 4) 179.40 -0.000731 -0.00 179.40 171. D(C 1,C 6,C 5,H 46) 127.04 -0.011808 0.13 127.16 172. D(C 1,C 6,C 5,H 17) 178.69 -0.000057 0.00 178.69 173. D(C 1,C 6,C 5,C 4) -1.14 -0.001496 0.01 -1.13 174. D(C 7,C 6,C 5,H 17) -0.77 0.000708 -0.01 -0.78 175. D(C 7,C 6,C 1,C 2) -179.93 -0.003664 0.04 -179.89 176. D(C 5,C 6,C 1,C 2) 0.50 -0.002970 0.03 0.53 177. D(C 5,C 6,C 1,N 0) -178.19 -0.000518 -0.00 -178.19 178. D(C 7,C 6,C 1,N 0) 1.38 -0.001211 0.01 1.39 179. D(C 8,C 7,C 6,C 1) -179.89 0.001074 -0.01 -179.91 180. D(C 8,C 7,C 6,C 5) -0.32 0.000773 -0.01 -0.32 181. D(C 12,C 7,C 6,C 5) 179.50 0.000304 0.00 179.50 182. D(C 12,C 7,C 6,C 1) -0.08 0.000606 -0.01 -0.09 183. D(H 18,C 8,C 7,C 12) -178.97 -0.000043 0.00 -178.97 184. D(H 18,C 8,C 7,C 6) 0.80 -0.000762 0.01 0.81 185. D(C 9,C 8,C 7,C 12) -0.17 -0.002106 0.02 -0.15 186. D(C 9,C 8,C 7,C 6) 179.60 -0.002825 0.03 179.63 187. D(H 19,C 9,C 8,H 18) -0.39 -0.000575 0.01 -0.38 188. D(H 19,C 9,C 8,C 7) -179.26 0.001067 -0.01 -179.27 189. D(C 10,C 9,C 8,H 18) 179.26 -0.000838 0.01 179.27 190. D(C 10,C 9,C 8,C 7) 0.39 0.000805 -0.01 0.38 191. D(H 20,C 10,C 9,H 19) -1.14 -0.000625 0.01 -1.14 192. D(H 20,C 10,C 9,C 8) 179.28 -0.000074 0.00 179.28 193. D(C 11,C 10,C 9,H 19) 179.59 0.000931 -0.01 179.58 194. D(C 11,C 10,C 9,C 8) 0.00 0.001482 -0.02 -0.01 195. D(H 21,C 11,C 10,H 20) 1.62 0.000781 -0.01 1.61 196. D(H 21,C 11,C 10,C 9) -179.03 -0.000448 0.00 -179.03 197. D(C 12,C 11,C 10,H 20) 179.98 -0.001280 0.01 180.00 198. D(C 12,C 11,C 10,C 9) -0.67 -0.002509 0.03 -0.65 199. D(C 7,C 12,C 11,H 21) 179.36 -0.000517 0.01 179.37 200. D(C 7,C 12,C 11,C 10) 0.85 0.000927 -0.01 0.84 201. D(N 0,C 12,C 11,H 21) 0.22 0.000156 -0.00 0.22 202. D(C 11,C 12,C 7,C 8) -0.57 0.000832 -0.01 -0.58 203. D(C 11,C 12,C 7,C 6) 179.62 0.001522 -0.02 179.60 204. D(N 0,C 12,C 11,C 10) -178.29 0.001600 -0.02 -178.31 205. D(N 0,C 12,C 7,C 8) 178.57 -0.000579 0.01 178.57 206. D(N 0,C 12,C 7,C 6) -1.24 0.000111 -0.00 -1.24 207. D(C 11,C 12,N 0,H 13) -4.41 -0.002121 0.02 -4.39 208. D(C 11,C 12,N 0,C 1) -178.98 -0.002887 0.03 -178.95 209. D(C 7,C 12,N 0,H 13) 176.40 -0.001224 0.01 176.42 210. D(C 7,C 12,N 0,C 1) 1.83 -0.001989 0.02 1.86 211. D(H 46,H 17,C 5,C 4) 91.22 -0.000331 -0.00 91.22 212. D(H 46,H 17,C 5,C 6) -88.60 -0.001835 0.01 -88.59 213. D(C 29,C 23,C 22,C 38) -178.61 -0.007371 0.07 -178.54 214. D(C 29,C 23,C 22,C 37) -1.72 -0.006762 0.07 -1.65 215. D(C 24,C 23,C 22,C 38) 0.57 -0.009177 0.09 0.66 216. D(C 24,C 23,C 22,C 37) 177.45 -0.008568 0.09 177.54 217. D(N 26,C 24,C 23,C 29) -2.06 -0.002608 0.03 -2.03 218. D(N 26,C 24,C 23,C 22) 178.63 -0.001330 0.01 178.64 219. D(O 25,C 24,C 23,C 29) 177.27 -0.006000 0.06 177.33 220. D(O 25,C 24,C 23,C 22) -2.05 -0.004721 0.05 -2.00 221. D(H 41,N 26,C 24,O 25) -0.86 0.004167 -0.04 -0.90 222. D(H 41,N 26,C 24,C 23) 178.41 -0.000003 0.00 178.41 223. D(C 27,N 26,C 24,O 25) -176.34 0.005990 -0.06 -176.40 224. D(C 27,N 26,C 24,C 23) 2.93 0.001820 -0.02 2.91 225. D(C 29,C 27,N 26,H 41) -177.90 0.002867 -0.03 -177.93 226. D(C 29,C 27,N 26,C 24) -2.31 0.001148 -0.01 -2.33 227. D(O 28,C 27,N 26,H 41) 1.56 -0.000652 0.01 1.57 228. D(O 28,C 27,N 26,C 24) 177.15 -0.002371 0.02 177.18 229. D(C 30,C 29,C 27,O 28) 0.02 -0.001417 0.02 0.04 230. D(C 30,C 29,C 27,N 26) 179.47 -0.004960 0.05 179.52 231. D(C 23,C 29,C 27,O 28) -178.80 -0.000272 0.00 -178.80 232. D(C 23,C 29,C 27,N 26) 0.65 -0.003816 0.04 0.69 233. D(C 30,C 29,C 23,C 24) -177.70 0.007221 -0.07 -177.77 234. D(C 30,C 29,C 23,C 22) 1.52 0.005085 -0.05 1.47 235. D(C 27,C 29,C 23,C 24) 1.04 0.005283 -0.05 0.99 236. D(C 27,C 29,C 23,C 22) -179.74 0.003146 -0.03 -179.77 237. D(C 43,C 30,C 29,C 27) 0.48 0.000757 0.00 0.48 238. D(C 43,C 30,C 29,C 23) 179.10 -0.000755 0.02 179.12 239. D(C 31,C 30,C 29,C 27) -178.98 0.003045 -0.04 -179.02 240. D(C 31,C 30,C 29,C 23) -0.36 0.001533 -0.02 -0.39 241. D(C 37,C 31,C 30,C 43) -179.53 -0.001603 0.01 -179.52 242. D(C 37,C 31,C 30,C 29) -0.07 -0.003962 0.04 -0.03 243. D(C 32,C 31,C 30,C 43) -0.62 -0.001837 0.01 -0.61 244. D(C 32,C 31,C 30,C 29) 178.83 -0.004196 0.05 178.89 245. D(N 34,C 32,C 31,C 37) 0.26 0.001867 -0.02 0.23 246. D(N 34,C 32,C 31,C 30) -178.87 0.001668 -0.02 -178.89 247. D(O 33,C 32,C 31,C 37) -179.52 -0.001000 0.01 -179.51 248. D(O 33,C 32,C 31,C 30) 1.35 -0.001199 0.01 1.36 249. D(H 44,N 34,C 32,O 33) -8.05 -0.001159 0.01 -8.04 250. D(H 44,N 34,C 32,C 31) 172.17 -0.003952 0.04 172.22 251. D(C 35,N 34,C 32,O 33) -179.66 -0.001229 0.01 -179.65 252. D(C 35,N 34,C 32,C 31) 0.56 -0.004022 0.04 0.60 253. D(C 37,C 35,N 34,H 44) -173.01 0.003410 -0.04 -173.05 254. D(C 37,C 35,N 34,C 32) -1.09 0.003974 -0.04 -1.13 255. D(O 36,C 35,N 34,H 44) 6.05 -0.000119 0.00 6.05 256. D(O 36,C 35,N 34,C 32) 177.97 0.000445 -0.00 177.97 257. D(C 31,C 37,C 35,O 36) -177.91 0.000686 -0.01 -177.91 258. D(C 22,C 37,C 35,O 36) 0.75 0.000048 -0.00 0.75 259. D(C 22,C 37,C 35,N 34) 179.82 -0.003168 0.04 179.85 260. D(C 35,C 37,C 31,C 32) -1.00 -0.000233 0.00 -1.00 261. D(C 35,C 37,C 31,C 30) 178.04 -0.000727 0.01 178.05 262. D(C 22,C 37,C 31,C 32) -179.53 0.001458 -0.02 -179.54 263. D(C 22,C 37,C 31,C 30) -0.49 0.000964 -0.01 -0.49 264. D(C 35,C 37,C 22,C 38) -0.26 0.005514 -0.06 -0.32 265. D(C 35,C 37,C 22,C 23) -177.25 0.004567 -0.05 -177.31 266. D(C 31,C 37,C 35,N 34) 1.16 -0.002530 0.03 1.19 267. D(C 31,C 37,C 22,C 38) 178.23 0.004844 -0.05 178.17 268. D(C 31,C 37,C 22,C 23) 1.23 0.003897 -0.04 1.18 269. D(H 46,C 43,C 30,C 29) -85.72 0.002725 0.00 -85.71 270. D(H 45,C 43,C 30,C 31) -139.77 0.012511 -0.12 -139.89 271. D(H 45,C 43,C 30,C 29) 40.91 0.015791 -0.16 40.74 272. D(H 42,C 43,C 30,C 31) -29.64 -0.008200 0.10 -29.54 273. D(H 42,C 43,C 30,C 29) 151.04 -0.004920 0.05 151.10 274. D(C 43,H 46,C 5,C 6) -47.98 0.010544 -0.13 -48.11 275. D(C 43,H 46,C 5,C 4) 79.88 -0.011852 0.11 79.99 276. D(C 5,H 46,C 43,H 42) 132.69 0.022253 -0.22 132.47 277. D(C 5,H 46,C 43,C 30) 8.11 -0.000739 -0.00 8.11 278. D(H 17,H 46,C 43,H 45) -125.25 -0.033581 0.35 -124.90 279. D(H 17,H 46,C 43,H 42) 128.41 0.021770 -0.21 128.20 280. D(H 17,H 46,C 43,C 30) 3.84 -0.001222 0.01 3.85 281. D(C 43,H 46,H 17,C 5) 12.41 -0.005689 0.05 12.46 282. D(H 17,H 46,C 5,C 6) 121.93 0.016231 -0.18 121.74 283. D(H 17,H 46,C 5,C 4) -110.22 -0.006165 0.06 -110.16 284. D(C 43,H 46,C 5,H 17) -169.90 -0.005687 0.05 -169.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.064 %) Internal coordinates : 0.000 s ( 0.080 %) B/P matrices and projection : 0.019 s (12.827 %) Hessian update/contruction : 0.022 s (14.984 %) Making the step : 0.021 s (14.432 %) Converting the step to Cartesian: 0.083 s (56.252 %) Storing new data : 0.000 s ( 0.119 %) Checking convergence : 0.000 s ( 0.234 %) Final printing : 0.001 s ( 1.006 %) Total time : 0.148 s Time for energy+gradient : 1.064 s Time for complete geometry iter : 1.216 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N -0.066183 -2.513382 -0.637475 C 1.070403 -2.656985 0.352347 C 2.421371 -2.732289 -0.029623 C 3.385993 -2.858401 1.209798 C 3.030312 -2.883156 2.803540 C 1.692141 -2.798818 3.192294 C 0.695189 -2.697219 1.958568 C -0.749910 -2.605546 1.900983 C -1.703744 -2.591752 3.051200 C -3.051676 -2.483952 2.567038 C -3.460671 -2.399111 0.940775 C -2.537308 -2.417466 -0.224182 C -1.173629 -2.511880 0.263153 H -0.095167 -2.514245 -1.827550 H 2.695180 -2.677623 -1.257586 H 4.439865 -2.926341 0.946942 H 3.815353 -2.963679 3.750146 H 1.449803 -2.807886 4.447060 H -1.381495 -2.644797 4.315138 H -3.798179 -2.458460 3.449911 H -4.523703 -2.327681 0.591600 H -2.843322 -2.334674 -1.484181 C 0.857181 1.571178 0.227157 C 2.133317 1.381201 1.062623 C 3.501459 1.369146 0.430192 O 3.803166 1.477548 -0.843885 N 4.419937 1.183116 1.719661 C 3.784099 1.010000 3.088269 O 4.393460 0.787049 4.288572 C 2.274401 1.155387 2.666766 C 1.153856 1.066904 3.620338 C -0.125141 1.247005 2.758439 C -1.555014 1.212845 3.292439 O -1.962866 1.059571 4.518483 N -2.426190 1.420877 1.976096 C -1.745863 1.569993 0.644046 O -2.277059 1.719150 -0.591797 C -0.264928 1.479289 1.156232 C 0.708146 1.759828 -1.421481 C 0.576901 1.907914 -2.717550 H 1.203717 1.870855 -4.034229 H 5.425911 1.108179 1.657810 H 0.157301 1.400895 6.001718 C 1.287224 0.794941 5.414868 H -3.443771 1.332880 1.973181 H 2.205303 1.443638 5.863025 H 1.340472 -0.207004 5.796899 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 -0.125068 -4.749604 -1.204652 1 C 6.0000 0 12.011 2.022769 -5.020973 0.665840 2 C 6.0000 0 12.011 4.575727 -5.163278 -0.055979 3 C 6.0000 0 12.011 6.398600 -5.401595 2.286187 4 C 6.0000 0 12.011 5.726461 -5.448374 5.297922 5 C 6.0000 0 12.011 3.197684 -5.289000 6.032562 6 C 6.0000 0 12.011 1.313718 -5.097005 3.701157 7 C 6.0000 0 12.011 -1.417124 -4.923769 3.592338 8 C 6.0000 0 12.011 -3.219610 -4.897702 5.765932 9 C 6.0000 0 12.011 -5.766832 -4.693990 4.850999 10 C 6.0000 0 12.011 -6.539721 -4.533663 1.777807 11 C 6.0000 0 12.011 -4.794817 -4.568349 -0.423643 12 C 6.0000 0 12.011 -2.217837 -4.746765 0.497287 13 H 1.0000 0 1.008 -0.179840 -4.751234 -3.453570 14 H 1.0000 0 1.008 5.093151 -5.059974 -2.376493 15 H 1.0000 0 1.008 8.390129 -5.529982 1.789461 16 H 1.0000 0 1.008 7.209972 -5.600541 7.086749 17 H 1.0000 0 1.008 2.739730 -5.306136 8.403725 18 H 1.0000 0 1.008 -2.610646 -4.997942 8.154429 19 H 1.0000 0 1.008 -7.177518 -4.645816 6.519387 20 H 1.0000 0 1.008 -8.548560 -4.398679 1.117963 21 H 1.0000 0 1.008 -5.373099 -4.411895 -2.804696 22 C 6.0000 0 12.011 1.619838 2.969096 0.429264 23 C 6.0000 0 12.011 4.031385 2.610092 2.008066 24 C 6.0000 0 12.011 6.616799 2.587312 0.812945 25 O 8.0000 0 15.999 7.186942 2.792162 -1.594712 26 N 7.0000 0 14.007 8.352470 2.235765 3.249688 27 C 6.0000 0 12.011 7.150911 1.908624 5.835983 28 O 8.0000 0 15.999 8.302437 1.487307 8.104226 29 C 6.0000 0 12.011 4.297996 2.183366 5.039458 30 C 6.0000 0 12.011 2.180472 2.016155 6.841447 31 C 6.0000 0 12.011 -0.236482 2.356497 5.212693 32 C 6.0000 0 12.011 -2.938550 2.291946 6.221808 33 O 8.0000 0 15.999 -3.709280 2.002300 8.538696 34 N 7.0000 0 14.007 -4.584834 2.685068 3.734281 35 C 6.0000 0 12.011 -3.299203 2.966857 1.217071 36 O 8.0000 0 15.999 -4.303017 3.248724 -1.118335 37 C 6.0000 0 12.011 -0.500642 2.795452 2.184961 38 C 6.0000 0 12.011 1.338202 3.325593 -2.686209 39 C 6.0000 0 12.011 1.090186 3.605435 -5.135425 40 H 1.0000 0 1.008 2.274695 3.535403 -7.623589 41 H 1.0000 0 1.008 10.253486 2.094156 3.132807 42 H 1.0000 0 1.008 0.297256 2.647307 11.341603 43 C 6.0000 0 12.011 2.432502 1.502222 10.232618 44 H 1.0000 0 1.008 -6.507785 2.518779 3.728771 45 H 1.0000 0 1.008 4.167419 2.728080 11.079512 46 H 1.0000 0 1.008 2.533126 -0.391181 10.954552 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (f61b916) compiled by 'froitzheim@fs7' on 2026-04-21 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for g-xTB: * T. Froitzheim, M. Müller, A. Hansen, S. Grimme, ChemRxiv, 2025, preprint. DOI: 10.26434/chemrxiv-2025-bjxv for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys. 159, 144106 (2023). DOI: 10.1063/5.0167484 for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher, M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, M. Friede, T. Froitzheim, I. Gerasimov, C. Hölzer, A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/06/02 at 07:52:11.575 ID Z sym. atoms 1 7 N 1, 27, 35 2 6 C 2-13, 23-25, 28, 30-33, 36, 38-40, 44 3 1 H 14-22, 41-43, 45-47 4 8 O 26, 29, 34, 37 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/jearias/g-xtb/xtb-6.7.1/bin/xtb carbazole----17-CCH_19-CH3--PmDI_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace carbazole----17-CCH_19-CH3--PmDI --input carbazole----17-CCH_19-CH3--PmDI_XTB.input.tmp --acc 0.200000 --gxtb hostname : node016 calculation namespace : carbazole----17-CCH_19-CH3--PmDI coordinate file : carbazole----17-CCH_19-CH3--PmDI_XTB.xyz omp threads : 1 molecular fragmentation (1/2 indicates fragments): 11111111111111111111112222222222222222222222222 # atoms in fragment 1/2: 22 25 fragment masses (1/2) : 167.21 254.20 CMA distance (Bohr) : 7.725 constraining FC (au) : 0.0500 Wavefunction read from restart file core increment energy -1.3002631397298E+03 Eh dispersion energy 6.6328382437540E-03 Eh molecular charge 0.0000000000000E+00 e number of electrons 1.5399999999840E+02 e number of unpaired electrons 0.0000000000000E+00 e wavefunction unrestricted integral cutoff 2.6907767250513E+01 bohr energy convergence 2.0000000000000E-07 Eh density convergence 4.0000000000000E-06 e ------------------------------------------------------------ cycle total energy energy error density error ------------------------------------------------------------ 1 -1425.942974999 -1.2568647E+02 0.0000000E+00 2 -1425.976258571 -3.3283572E-02 2.7135140E-03 3 -1426.000553874 -2.4295303E-02 2.1942544E-03 4 -1426.069414191 -6.8860317E-02 1.7919097E-03 5 -1426.070782632 -1.3684412E-03 3.4530857E-04 6 -1426.071099455 -3.1682249E-04 1.0296301E-04 7 -1426.071151788 -5.2333252E-05 3.7256413E-05 8 -1426.071164267 -1.2478372E-05 1.1571550E-05 9 -1426.071168154 -3.8869462E-06 6.1357880E-06 10 -1426.071168913 -7.5965596E-07 2.9196937E-06 11 -1426.071169066 -1.5260704E-07 1.5416435E-06 ------------------------------------------------------------ electronic energy -1.2581466217422E+02 Eh total energy -1.4260711690658E+03 Eh Post processing: | Mayer-Wiberg bond orders | Molecular Multipole Moments total: 0.605 sec - increment 0.000 sec ( 0%) - repulsion 0.000 sec ( 0%) - dispersion 0.009 sec ( 1%) - coulomb 0.002 sec ( 0%) - exchange 0.000 sec ( 0%) - hamiltonian 0.060 sec ( 9%) - acp 0.028 sec ( 4%) - spin polarization 0.000 sec ( 0%) - post processing 0.001 sec ( 0%) - scc 0.237 sec ( 39%) - coulomb gradient 0.002 sec ( 0%) - dispersion gradient 0.002 sec ( 0%) - exchange gradient 0.003 sec ( 0%) - repulsion gradient 0.000 sec ( 0%) - acp gradient 0.100 sec ( 16%) - hamiltonian gradient 0.160 sec ( 26%) - gradient 0.267 sec ( 44%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -1426.071169065772 Eh :: :: gradient norm 0.479235975051 Eh/a0 :: :: HOMO-LUMO gap 3.828829457995 eV :: ::.................................................:: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -1426.071169065772 Eh | | GRADIENT NORM 0.479235975051 Eh/α | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/06/02 at 07:52:12.213 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.637 sec * cpu-time: 0 d, 0 h, 0 min, 0.620 sec * ratio c/w: 0.974 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.611 sec * cpu-time: 0 d, 0 h, 0 min, 0.610 sec * ratio c/w: 0.999 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.071169065770 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.019037054 0.010626030 -0.059508473 2 C : 0.005292686 -0.002686192 -0.019663492 3 C : -0.037800189 0.002404777 -0.041173792 4 C : 0.036077418 -0.005250151 -0.001307979 5 C : -0.018672372 -0.000997664 0.037677180 6 C : 0.028942175 -0.004274509 0.027352772 7 C : -0.006901201 -0.003183238 0.041982303 8 C : 0.010278079 -0.003056677 0.034530436 9 C : 0.005555732 -0.004551807 0.035691154 10 C : 0.002538041 -0.001730435 0.023468151 11 C : -0.020665830 0.002311096 -0.010864565 12 C : 0.006803514 -0.001543970 -0.044708288 13 C : -0.000584920 -0.001614895 -0.015476781 14 H : -0.004703478 0.000762033 -0.095987104 15 H : 0.004651013 0.004624236 -0.076158071 16 H : 0.003750550 -0.000097266 -0.005078917 17 H : 0.029808062 -0.003998362 0.064560524 18 H : -0.000754449 -0.001181087 0.081187580 19 H : 0.018155289 -0.003217590 0.085101183 20 H : -0.009766389 -0.000508675 0.045660884 21 H : -0.016737876 0.001467649 -0.024629437 22 H : -0.017088212 0.005402494 -0.083851245 23 C : -0.013255326 0.009977049 -0.020658960 24 C : 0.015319004 0.002135096 -0.024200373 25 C : -0.033782818 0.000321185 0.037789249 26 O : 0.019445949 0.013375028 -0.149976055 27 N : 0.018720716 0.003164503 -0.006872397 28 C : -0.045945854 0.008410999 -0.015620711 29 O : 0.074020534 -0.028478275 0.151376877 30 C : 0.015158483 -0.001638398 0.022682328 31 C : 0.020016856 -0.001657629 0.048784364 32 C : -0.005607291 -0.002305950 0.030733315 33 C : 0.039189840 0.005743451 -0.034853901 34 O : -0.032278764 -0.017396828 0.137715193 35 N : -0.012441884 0.003109620 0.007770924 36 C : 0.040088565 0.000762915 0.015814180 37 O : -0.062924003 0.018676190 -0.154995458 38 C : -0.017760792 0.004193491 -0.021195015 39 C : -0.000501085 -0.005828761 0.053424826 40 C : -0.069049980 0.023056568 -0.062357858 41 H : 0.050982344 -0.004541625 -0.093597157 42 H : 0.010909860 -0.000848937 0.002787728 43 H : -0.067586649 0.039860787 0.041439690 44 C : 0.037726386 -0.099439000 -0.001843548 45 H : -0.018651973 -0.001638526 -0.005564137 46 H : 0.038457298 0.031224043 0.029887207 47 H : 0.000609994 0.010057206 0.012725667 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000285351 -0.0000170820 -0.0000683790 Norm of the Cartesian gradient ... 0.4792359751 RMS gradient ... 0.0403589497 MAX gradient ... 0.1549954585 ------------------------------------------------------------------------------ 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 .... 47 Number of internal coordinates .... 284 Current Energy .... -1426.071169066 Eh Current gradient norm .... 0.479235975 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.200 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.737006685 Lowest eigenvalues of augmented Hessian: -0.729814172 0.009078100 0.010067913 0.010260016 0.011631118 Length of the computed step .... 0.917068280 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.008078 iter: 5 x= -0.007933 g=83122.741520 f(x)= 586.491146 iter: 10 x= -0.221862 g= 139.900115 f(x)= 12.837348 iter: 15 x= -2.067644 g= 0.335835 f(x)= 0.220731 iter: 20 x= -3.856920 g= 0.019754 f(x)= 0.000015 The output lambda is .... -3.856920 (23 iterations) The final length of the internal step .... 0.200000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0118678166 Transforming coordinates: Iter 0: RMS(Cart)= 0.9584157982 RMS(Int)= 1.0782530761 RMS(Cart) increases - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0118678166 Transforming coordinates: Iter 0: RMS(Cart)= 0.1439996843 RMS(Int)= 0.8314815827 Iter 5: RMS(Cart)= 0.0136864800 RMS(Int)= 0.0004945269 Iter 10: RMS(Cart)= 0.0066894239 RMS(Int)= 0.0002496789 Iter 15: RMS(Cart)= 0.0030612855 RMS(Int)= 0.0001161473 Iter 20: RMS(Cart)= 0.0013500292 RMS(Int)= 0.0000516123 Iter 25: RMS(Cart)= 0.0005849030 RMS(Int)= 0.0000224369 Iter 30: RMS(Cart)= 0.0002514048 RMS(Int)= 0.0000096581 Iter 35: RMS(Cart)= 0.0001076859 RMS(Int)= 0.0000041395 Iter 40: RMS(Cart)= 0.0000460570 RMS(Int)= 0.0000017709 Iter 45: RMS(Cart)= 0.0000196859 RMS(Int)= 0.0000007570 Iter 50: RMS(Cart)= 0.0000084119 RMS(Int)= 0.0000003235 Iter 55: RMS(Cart)= 0.0000035940 RMS(Int)= 0.0000001382 Iter 60: RMS(Cart)= 0.0000015355 RMS(Int)= 0.0000000591 Iter 65: RMS(Cart)= 0.0000006560 RMS(Int)= 0.0000000252 Iter 70: RMS(Cart)= 0.0000002803 RMS(Int)= 0.0000000108 Iter 75: RMS(Cart)= 0.0000001197 RMS(Int)= 0.0000000046 Step has a component that is too large in Cartesian (1.702, max allowed 1.701)! Will check both structures by computing the best RMSD. The RMSD after the step is still OK, moving on in interal coordinates (1.409, max allowed 1.701). done Storing new coordinates .... done The predicted energy change is .... -0.158606414 Previously predicted energy change .... -0.486806448 Actually observed energy change .... -0.767997439 Ratio of predicted to observed change .... 1.577623801 New trust radius .... 0.133333333 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.7679974389 0.0000010000 NO RMS gradient 0.0485665641 0.0000300000 NO MAX gradient 0.1711261020 0.0001000000 NO RMS step 0.0118678166 0.0006000000 NO MAX step 0.0393478680 0.0010000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0208 Max(Angles) 1.22 Max(Dihed) 1.80 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,N 0) 1.5140 0.071083 -0.0093 1.5047 2. B(C 2,C 1) 1.4059 -0.009536 0.0012 1.4072 3. B(C 3,C 2) 1.5756 0.095388 -0.0126 1.5630 4. B(C 4,C 3) 1.6331 0.102735 -0.0141 1.6191 5. B(C 5,C 4) 1.3960 0.019148 -0.0020 1.3941 6. B(C 6,C 5) 1.5894 0.154126 -0.0194 1.5701 7. B(C 6,C 1) 1.6500 0.144636 -0.0192 1.6308 8. B(C 7,C 6) 1.4491 0.032274 -0.0035 1.4457 9. B(C 8,C 7) 1.4943 0.060106 -0.0080 1.4863 10. B(C 9,C 8) 1.4363 0.048950 -0.0057 1.4306 11. B(C 10,C 9) 1.6790 0.122839 -0.0166 1.6624 12. B(C 11,C 10) 1.4866 0.066738 -0.0090 1.4777 13. B(C 12,C 11) 1.4512 0.037245 -0.0044 1.4468 14. B(C 12,C 7) 1.6943 0.156668 -0.0206 1.6737 15. B(C 12,N 0) 1.4274 0.048579 -0.0063 1.4212 16. B(H 13,N 0) 1.1904 0.130888 -0.0171 1.1733 17. B(H 14,C 2) 1.2593 0.075098 -0.0103 1.2490 18. B(H 15,C 3) 1.0883 0.004639 -0.0004 1.0879 19. B(H 16,C 4) 1.2324 0.068705 -0.0092 1.2232 20. B(H 17,C 5) 1.2780 0.074178 -0.0101 1.2678 21. B(H 18,C 8) 1.3054 0.086868 -0.0119 1.2936 22. B(H 19,C 9) 1.1565 0.041235 -0.0056 1.1509 23. B(H 20,C 10) 1.1212 0.023871 -0.0029 1.1183 24. B(H 21,C 11) 1.2993 0.085831 -0.0117 1.2875 25. B(C 23,C 22) 1.5371 0.102377 -0.0129 1.5242 26. B(C 24,C 23) 1.5073 0.037008 -0.0045 1.5028 27. B(O 25,C 24) 1.3138 0.154235 -0.0188 1.2950 28. B(O 25,H 14) 4.3202 -0.072544 0.0096 4.3298 29. B(N 26,C 24) 1.5940 0.093959 -0.0125 1.5816 30. B(C 27,N 26) 1.5190 0.088049 -0.0116 1.5074 31. B(O 28,C 27) 1.3645 0.171126 -0.0208 1.3436 32. B(C 29,C 23) 1.6261 0.126839 -0.0170 1.6091 33. B(C 29,C 27) 1.5742 0.037960 -0.0049 1.5693 34. B(C 30,C 29) 1.4740 0.056234 -0.0075 1.4666 35. B(C 31,C 30) 1.5528 0.053885 -0.0075 1.5453 36. B(C 32,C 31) 1.5267 0.024011 -0.0031 1.5237 37. B(O 33,C 32) 1.3012 0.141833 -0.0174 1.2838 38. B(N 34,C 32) 1.5922 0.084335 -0.0114 1.5808 39. B(C 35,N 34) 1.5031 0.083000 -0.0110 1.4922 40. B(O 36,C 35) 1.3534 0.168202 -0.0205 1.3330 41. B(C 37,C 35) 1.5696 0.042860 -0.0054 1.5643 42. B(C 37,C 31) 1.6250 0.075888 -0.0109 1.6141 43. B(C 37,C 22) 1.4597 0.017073 -0.0027 1.4570 44. B(C 38,C 22) 1.6661 0.063907 -0.0094 1.6567 45. B(C 39,C 38) 1.3111 0.117848 -0.0153 1.2958 46. B(H 40,H 13) 5.0780 0.081346 -0.0109 5.0670 47. B(H 40,C 39) 1.4587 0.067578 -0.0094 1.4493 48. B(H 41,N 26) 1.0107 0.011018 -0.0011 1.0095 49. B(C 43,H 42) 1.4101 0.088405 -0.0060 1.4041 50. B(C 43,C 30) 1.8199 0.038516 -0.0065 1.8135 51. B(H 44,C 10) 3.8722 -0.031073 0.0045 3.8767 52. B(H 44,N 34) 1.0214 0.015708 -0.0018 1.0196 53. B(H 45,C 43) 1.2102 0.056999 -0.0039 1.2062 54. B(H 46,C 5) 3.6912 0.071770 -0.0097 3.6815 55. B(H 46,H 17) 2.9323 -0.007919 0.0005 2.9329 56. B(H 46,C 43) 1.0736 0.012142 -0.0010 1.0726 57. A(C 1,N 0,H 13) 132.21 0.018815 -0.28 131.92 58. A(C 12,N 0,H 13) 127.72 0.048473 -0.67 127.05 59. A(C 1,N 0,C 12) 99.79 -0.067836 0.96 100.75 60. A(C 2,C 1,C 6) 118.80 0.002447 -0.03 118.77 61. A(N 0,C 1,C 6) 117.91 0.074574 -1.05 116.85 62. A(N 0,C 1,C 2) 123.29 -0.077020 1.08 124.37 63. A(C 3,C 2,H 14) 129.60 0.040271 -0.58 129.02 64. A(C 1,C 2,C 3) 112.26 -0.017401 0.27 112.54 65. A(C 1,C 2,H 14) 118.13 -0.022624 0.31 118.44 66. A(C 2,C 3,C 4) 129.46 0.029745 -0.44 129.01 67. A(C 2,C 3,H 15) 114.07 -0.019076 0.30 114.37 68. A(C 4,C 3,H 15) 116.47 -0.010565 0.15 116.61 69. A(C 5,C 4,H 16) 113.62 -0.027801 0.41 114.03 70. A(C 3,C 4,H 16) 127.72 0.015394 -0.26 127.46 71. A(C 3,C 4,C 5) 118.66 0.012491 -0.15 118.51 72. A(C 6,C 5,H 46) 116.30 0.047209 -0.78 115.52 73. A(C 4,C 5,C 6) 112.89 -0.039295 0.59 113.48 74. A(C 4,C 5,H 17) 117.05 -0.014198 0.22 117.27 75. A(H 17,C 5,H 46) 45.10 -0.019783 0.30 45.40 76. A(C 6,C 5,H 17) 130.06 0.053562 -0.81 129.25 77. A(C 4,C 5,H 46) 109.28 0.002762 0.03 109.31 78. A(C 1,C 6,C 7) 100.75 -0.053891 0.75 101.50 79. A(C 5,C 6,C 7) 131.33 0.041973 -0.51 130.82 80. A(C 1,C 6,C 5) 127.92 0.011986 -0.24 127.68 81. A(C 6,C 7,C 12) 106.94 0.010012 -0.11 106.82 82. A(C 8,C 7,C 12) 125.73 0.017182 -0.29 125.44 83. A(C 6,C 7,C 8) 127.34 -0.027186 0.40 127.74 84. A(C 7,C 8,C 9) 109.89 -0.036174 0.55 110.44 85. A(C 9,C 8,H 18) 124.13 0.013668 -0.20 123.93 86. A(C 7,C 8,H 18) 125.97 0.022660 -0.35 125.62 87. A(C 8,C 9,H 19) 110.49 -0.032502 0.49 110.98 88. A(C 8,C 9,C 10) 123.98 0.017462 -0.24 123.74 89. A(C 10,C 9,H 19) 125.53 0.015046 -0.25 125.28 90. A(C 9,C 10,C 11) 127.38 0.023650 -0.36 127.02 91. A(C 9,C 10,H 20) 122.40 0.007556 -0.11 122.29 92. A(C 11,C 10,H 20) 110.22 -0.031144 0.47 110.69 93. A(C 12,C 11,H 21) 123.44 0.014095 -0.20 123.25 94. A(C 10,C 11,H 21) 127.80 0.021641 -0.34 127.46 95. A(C 10,C 11,C 12) 108.74 -0.035534 0.53 109.27 96. A(C 7,C 12,C 11) 124.28 0.013514 -0.18 124.09 97. A(N 0,C 12,C 7) 114.57 0.035611 -0.53 114.04 98. A(N 0,C 12,C 11) 121.15 -0.049093 0.71 121.86 99. A(C 5,H 17,H 46) 116.92 0.015749 -0.22 116.70 100. A(C 23,C 22,C 37) 106.53 -0.002216 0.10 106.62 101. A(C 37,C 22,C 38) 124.62 -0.077464 0.97 125.60 102. A(C 23,C 22,C 38) 128.76 0.076727 -1.05 127.71 103. A(C 24,C 23,C 29) 109.52 -0.003103 0.02 109.54 104. A(C 22,C 23,C 29) 128.71 -0.004236 0.01 128.72 105. A(C 22,C 23,C 24) 121.77 0.007306 -0.03 121.74 106. A(O 25,C 24,N 26) 131.44 0.012177 -0.21 131.23 107. A(C 23,C 24,N 26) 100.63 -0.021569 0.34 100.97 108. A(C 23,C 24,O 25) 127.93 0.009538 -0.13 127.80 109. A(C 24,N 26,C 27) 120.06 0.037850 -0.56 119.51 110. A(C 27,N 26,H 41) 117.60 -0.021304 0.31 117.92 111. A(C 24,N 26,H 41) 122.19 -0.016014 0.24 122.42 112. A(O 28,C 27,C 29) 132.76 0.015901 -0.23 132.53 113. A(N 26,C 27,C 29) 98.61 -0.038120 0.55 99.15 114. A(N 26,C 27,O 28) 128.63 0.022339 -0.32 128.31 115. A(C 27,C 29,C 30) 123.39 -0.011497 0.21 123.59 116. A(C 23,C 29,C 30) 125.49 -0.013781 0.14 125.63 117. A(C 23,C 29,C 27) 111.11 0.025151 -0.34 110.77 118. A(C 29,C 30,C 31) 105.08 -0.006245 0.15 105.23 119. A(C 31,C 30,C 43) 128.68 -0.083778 1.06 129.75 120. A(C 29,C 30,C 43) 126.24 0.089948 -1.22 125.02 121. A(C 32,C 31,C 37) 105.52 0.000006 -0.00 105.51 122. A(C 30,C 31,C 37) 129.40 0.026065 -0.38 129.02 123. A(C 30,C 31,C 32) 125.08 -0.026300 0.38 125.46 124. A(O 33,C 32,N 34) 128.53 0.023225 -0.33 128.20 125. A(C 31,C 32,N 34) 102.73 -0.014406 0.22 102.95 126. A(C 31,C 32,O 33) 128.74 -0.008883 0.11 128.85 127. A(C 32,N 34,C 35) 119.87 0.023380 -0.37 119.50 128. A(C 35,N 34,H 44) 117.19 -0.013371 0.21 117.40 129. A(C 32,N 34,H 44) 122.43 -0.010114 0.16 122.58 130. A(N 34,C 35,O 36) 129.98 0.024047 -0.36 129.62 131. A(O 36,C 35,C 37) 132.43 0.014686 -0.22 132.21 132. A(N 34,C 35,C 37) 97.59 -0.038559 0.58 98.17 133. A(C 22,C 37,C 31) 124.78 0.001422 -0.04 124.74 134. A(C 31,C 37,C 35) 114.28 0.029106 -0.41 113.86 135. A(C 22,C 37,C 35) 120.93 -0.030712 0.45 121.38 136. L(C 22,C 38,C 39,C 23, 2) 179.86 -0.073903 0.95 180.81 137. L(C 22,C 38,C 39,C 23, 1) 180.61 0.047428 -0.61 180.00 138. L(C 38,C 39,H 40, 2) 314.93 -0.004335 0.09 315.02 139. L(C 38,C 39,H 40, 1) 188.13 0.077353 -1.05 187.08 140. A(H 45,C 43,H 46) 109.32 0.044587 -0.41 108.91 141. A(H 42,C 43,H 46) 107.02 -0.019346 0.34 107.36 142. A(C 30,C 43,H 46) 119.60 -0.053908 0.49 120.09 143. A(H 42,C 43,H 45) 102.91 -0.008263 0.18 103.09 144. A(C 30,C 43,H 45) 109.92 0.041663 -0.58 109.33 145. A(C 30,C 43,H 42) 106.70 -0.003009 0.14 106.85 146. A(C 5,H 46,H 17) 17.98 0.004034 -0.08 17.90 147. A(C 5,H 46,C 43) 114.14 0.024634 -0.48 113.66 148. A(H 17,H 46,C 43) 131.74 0.025868 -0.53 131.21 149. D(C 6,C 1,N 0,C 12) -2.18 -0.042170 0.61 -1.57 150. D(C 2,C 1,N 0,C 12) 179.02 -0.042345 0.64 179.66 151. D(C 2,C 1,N 0,H 13) 4.91 -0.038236 0.55 5.46 152. D(C 6,C 1,N 0,H 13) -176.29 -0.038061 0.52 -175.77 153. D(H 14,C 2,C 1,N 0) -0.03 -0.044321 0.65 0.62 154. D(C 3,C 2,C 1,C 6) 0.42 -0.027545 0.41 0.83 155. D(C 3,C 2,C 1,N 0) 179.21 -0.026563 0.37 179.58 156. D(H 14,C 2,C 1,C 6) -178.82 -0.045303 0.69 -178.13 157. D(H 15,C 3,C 2,H 14) -1.31 0.021072 -0.28 -1.59 158. D(H 15,C 3,C 2,C 1) 179.57 0.001442 -0.01 179.56 159. D(C 4,C 3,C 2,H 14) 177.91 0.030556 -0.41 177.50 160. D(C 4,C 3,C 2,C 1) -1.22 0.010927 -0.14 -1.36 161. D(C 5,C 4,C 3,H 15) -179.99 0.020368 -0.25 -180.24 162. D(H 16,C 4,C 3,H 15) 0.37 0.002774 -0.05 0.32 163. D(C 5,C 4,C 3,C 2) 0.81 0.010739 -0.12 0.69 164. D(H 16,C 4,C 3,C 2) -178.83 -0.006855 0.09 -178.74 165. D(C 6,C 5,C 4,H 16) -179.94 0.004696 -0.09 -180.03 166. D(H 17,C 5,C 4,C 3) -179.34 -0.023462 0.33 -179.01 167. D(H 17,C 5,C 4,H 16) 0.35 -0.008143 0.12 0.47 168. D(H 46,C 5,C 4,C 3) -130.72 -0.044882 0.71 -130.01 169. D(C 6,C 5,C 4,C 3) 0.37 -0.010624 0.12 0.49 170. D(C 7,C 6,C 5,C 4) 179.39 -0.019370 0.36 179.75 171. D(C 1,C 6,C 5,H 46) 126.35 0.002278 -0.06 126.29 172. D(C 1,C 6,C 5,H 17) 178.53 0.007117 -0.08 178.45 173. D(C 1,C 6,C 5,C 4) -1.13 -0.007514 0.14 -0.99 174. D(C 7,C 6,C 5,H 17) -0.95 -0.004739 0.14 -0.80 175. D(C 7,C 6,C 1,C 2) -179.68 0.039780 -0.57 -180.25 176. D(C 5,C 6,C 1,C 2) 0.72 0.030388 -0.41 0.31 177. D(C 5,C 6,C 1,N 0) -178.14 0.031258 -0.40 -178.53 178. D(C 7,C 6,C 1,N 0) 1.46 0.040650 -0.55 0.91 179. D(C 8,C 7,C 6,C 1) -179.99 -0.022291 0.37 -179.62 180. D(C 8,C 7,C 6,C 5) -0.41 -0.012627 0.16 -0.25 181. D(C 12,C 7,C 6,C 5) 179.48 -0.008208 0.07 179.56 182. D(C 12,C 7,C 6,C 1) -0.10 -0.017872 0.28 0.18 183. D(H 18,C 8,C 7,C 12) -178.98 0.000935 -0.01 -178.99 184. D(H 18,C 8,C 7,C 6) 0.90 0.006121 -0.11 0.79 185. D(C 9,C 8,C 7,C 12) -0.10 0.009547 -0.15 -0.25 186. D(C 9,C 8,C 7,C 6) 179.77 0.014733 -0.24 179.53 187. D(H 19,C 9,C 8,H 18) -0.36 0.002568 -0.04 -0.41 188. D(H 19,C 9,C 8,C 7) -179.26 -0.005990 0.09 -179.17 189. D(C 10,C 9,C 8,H 18) 179.30 0.003676 -0.07 179.24 190. D(C 10,C 9,C 8,C 7) 0.40 -0.004882 0.07 0.47 191. D(H 20,C 10,C 9,H 19) -1.14 0.001784 -0.03 -1.16 192. D(H 20,C 10,C 9,C 8) 179.25 0.000662 -0.01 179.24 193. D(C 11,C 10,C 9,H 19) 179.48 -0.005987 0.09 179.57 194. D(C 11,C 10,C 9,C 8) -0.13 -0.007108 0.11 -0.03 195. D(H 21,C 11,C 10,H 20) 1.54 -0.003399 0.05 1.60 196. D(H 21,C 11,C 10,C 9) -179.01 0.003751 -0.06 -179.07 197. D(C 12,C 11,C 10,H 20) -179.93 0.005399 -0.08 -180.01 198. D(C 12,C 11,C 10,C 9) -0.49 0.012549 -0.20 -0.69 199. D(C 7,C 12,C 11,H 21) 179.38 0.000867 -0.02 179.36 200. D(C 7,C 12,C 11,C 10) 0.78 -0.007647 0.12 0.90 201. D(N 0,C 12,C 11,H 21) 0.27 -0.002057 0.03 0.30 202. D(C 11,C 12,C 7,C 8) -0.58 -0.003752 0.06 -0.52 203. D(C 11,C 12,C 7,C 6) 179.53 -0.008018 0.13 179.65 204. D(N 0,C 12,C 11,C 10) -178.33 -0.010570 0.17 -178.16 205. D(N 0,C 12,C 7,C 8) 178.58 -0.001673 0.02 178.61 206. D(N 0,C 12,C 7,C 6) -1.31 -0.005940 0.10 -1.22 207. D(C 11,C 12,N 0,H 13) -4.33 0.023311 -0.35 -4.68 208. D(C 11,C 12,N 0,C 1) -178.81 0.029130 -0.46 -179.27 209. D(C 7,C 12,N 0,H 13) 176.48 0.020755 -0.30 176.18 210. D(C 7,C 12,N 0,C 1) 2.00 0.026574 -0.42 1.58 211. D(H 46,H 17,C 5,C 4) 90.84 0.008364 -0.02 90.81 212. D(H 46,H 17,C 5,C 6) -88.81 -0.006712 0.19 -88.62 213. D(C 29,C 23,C 22,C 38) -178.09 0.130565 -1.80 -179.89 214. D(C 29,C 23,C 22,C 37) -1.36 0.070260 -1.01 -2.37 215. D(C 24,C 23,C 22,C 38) 1.22 0.126649 -1.76 -0.53 216. D(C 24,C 23,C 22,C 37) 177.96 0.066343 -0.97 176.99 217. D(N 26,C 24,C 23,C 29) -1.90 0.019740 -0.31 -2.21 218. D(N 26,C 24,C 23,C 22) 178.66 0.023005 -0.34 178.32 219. D(O 25,C 24,C 23,C 29) 177.73 0.041658 -0.63 177.10 220. D(O 25,C 24,C 23,C 22) -1.71 0.044922 -0.66 -2.37 221. D(H 41,N 26,C 24,O 25) -1.22 -0.020740 0.28 -0.94 222. D(H 41,N 26,C 24,C 23) 178.39 0.002297 -0.03 178.36 223. D(C 27,N 26,C 24,O 25) -176.70 -0.027984 0.38 -176.32 224. D(C 27,N 26,C 24,C 23) 2.91 -0.004946 0.07 2.98 225. D(C 29,C 27,N 26,H 41) -178.10 -0.017737 0.26 -177.85 226. D(C 29,C 27,N 26,C 24) -2.42 -0.010742 0.15 -2.27 227. D(O 28,C 27,N 26,H 41) 1.46 -0.002577 0.02 1.49 228. D(O 28,C 27,N 26,C 24) 177.15 0.004418 -0.08 177.07 229. D(C 30,C 29,C 27,O 28) 0.25 -0.001517 0.00 0.26 230. D(C 30,C 29,C 27,N 26) 179.80 0.014640 -0.24 179.56 231. D(C 23,C 29,C 27,O 28) -178.61 0.005273 -0.09 -178.70 232. D(C 23,C 29,C 27,N 26) 0.93 0.021429 -0.33 0.60 233. D(C 30,C 29,C 23,C 24) -178.12 -0.021120 0.29 -177.83 234. D(C 30,C 29,C 23,C 22) 1.26 -0.024592 0.33 1.59 235. D(C 27,C 29,C 23,C 24) 0.71 -0.028037 0.39 1.10 236. D(C 27,C 29,C 23,C 22) -179.90 -0.031509 0.42 -179.48 237. D(C 43,C 30,C 29,C 27) 0.52 -0.047604 0.67 1.19 238. D(C 43,C 30,C 29,C 23) 179.22 -0.054940 0.78 179.99 239. D(C 31,C 30,C 29,C 27) -179.19 -0.032403 0.50 -178.70 240. D(C 31,C 30,C 29,C 23) -0.49 -0.039740 0.60 0.11 241. D(C 37,C 31,C 30,C 43) -179.49 0.072884 -0.98 -180.47 242. D(C 37,C 31,C 30,C 29) 0.21 0.057872 -0.83 -0.62 243. D(C 32,C 31,C 30,C 43) -0.59 0.054748 -0.76 -1.35 244. D(C 32,C 31,C 30,C 29) 179.11 0.039736 -0.61 178.50 245. D(N 34,C 32,C 31,C 37) 0.18 -0.008421 0.13 0.31 246. D(N 34,C 32,C 31,C 30) -178.93 0.005791 -0.06 -179.00 247. D(O 33,C 32,C 31,C 37) -179.48 0.002475 -0.04 -179.52 248. D(O 33,C 32,C 31,C 30) 1.41 0.016688 -0.24 1.18 249. D(H 44,N 34,C 32,O 33) -8.07 0.008180 -0.12 -8.19 250. D(H 44,N 34,C 32,C 31) 172.27 0.019197 -0.29 171.98 251. D(C 35,N 34,C 32,O 33) -179.59 0.010078 -0.14 -179.72 252. D(C 35,N 34,C 32,C 31) 0.76 0.021095 -0.31 0.45 253. D(C 37,C 35,N 34,H 44) -173.23 -0.020183 0.33 -172.90 254. D(C 37,C 35,N 34,C 32) -1.28 -0.021920 0.35 -0.94 255. D(O 36,C 35,N 34,H 44) 6.14 -0.004702 0.07 6.21 256. D(O 36,C 35,N 34,C 32) 178.09 -0.006438 0.08 178.18 257. D(C 31,C 37,C 35,O 36) -178.02 -0.001465 0.02 -178.00 258. D(C 22,C 37,C 35,O 36) 0.66 -0.009822 0.14 0.80 259. D(C 22,C 37,C 35,N 34) -179.99 0.006326 -0.13 -180.12 260. D(C 35,C 37,C 31,C 32) -1.02 -0.004452 0.08 -0.94 261. D(C 35,C 37,C 31,C 30) 178.05 -0.020158 0.27 178.31 262. D(C 22,C 37,C 31,C 32) -179.64 0.004741 -0.03 -179.68 263. D(C 22,C 37,C 31,C 30) -0.58 -0.010964 0.15 -0.43 264. D(C 35,C 37,C 22,C 38) -0.63 -0.093684 1.41 0.78 265. D(C 35,C 37,C 22,C 23) -177.54 -0.042771 0.65 -176.88 266. D(C 31,C 37,C 35,N 34) 1.33 0.014683 -0.25 1.08 267. D(C 31,C 37,C 22,C 38) 177.91 -0.102650 1.54 179.45 268. D(C 31,C 37,C 22,C 23) 1.00 -0.051737 0.78 1.78 269. D(H 46,C 43,C 30,C 29) -86.44 -0.065521 0.79 -85.66 270. D(H 45,C 43,C 30,C 31) -139.17 -0.025674 0.22 -138.95 271. D(H 45,C 43,C 30,C 29) 41.19 -0.007280 0.05 41.24 272. D(H 42,C 43,C 30,C 31) -28.26 -0.017610 0.20 -28.06 273. D(H 42,C 43,C 30,C 29) 152.09 0.000784 0.03 152.12 274. D(C 43,H 46,C 5,C 6) -47.93 0.072882 -0.92 -48.86 275. D(C 43,H 46,C 5,C 4) 81.31 0.060579 -0.81 80.50 276. D(C 5,H 46,C 43,H 42) 129.25 0.009010 -0.19 129.06 277. D(C 5,H 46,C 43,C 30) 7.94 0.067472 -0.93 7.01 278. D(H 17,H 46,C 43,H 45) -124.36 -0.007544 0.04 -124.32 279. D(H 17,H 46,C 43,H 42) 124.86 -0.009027 0.08 124.94 280. D(H 17,H 46,C 43,C 30) 3.55 0.049434 -0.66 2.88 281. D(C 43,H 46,H 17,C 5) 13.08 0.049128 -0.67 12.42 282. D(H 17,H 46,C 5,C 6) 121.40 0.035337 -0.44 120.96 283. D(H 17,H 46,C 5,C 4) -109.36 0.023034 -0.32 -109.68 284. D(C 43,H 46,C 5,H 17) -169.33 0.037545 -0.48 -169.82 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.094 %) Internal coordinates : 0.000 s ( 0.126 %) B/P matrices and projection : 0.013 s (23.579 %) Hessian update/contruction : 0.004 s ( 6.940 %) Making the step : 0.019 s (36.105 %) Converting the step to Cartesian: 0.016 s (30.065 %) Storing new data : 0.000 s ( 0.330 %) Checking convergence : 0.000 s ( 0.266 %) Final printing : 0.001 s ( 2.486 %) Total time : 0.053 s Time for energy+gradient : 0.651 s Time for complete geometry iter : 0.705 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.114654 -2.325541 -0.765524 C 1.291816 -2.433772 0.154785 C 2.657216 -2.261883 -0.223471 C 3.634855 -2.434259 0.968706 C 3.277457 -2.737708 2.516042 C 1.925276 -2.885083 2.888066 C 0.929048 -2.743898 1.706111 C -0.523270 -2.829048 1.689671 C -1.456936 -3.083706 2.828497 C -2.822990 -3.075440 2.399345 C -3.269726 -2.827041 0.832544 C -2.364612 -2.586702 -0.318836 C -0.982744 -2.576492 0.119776 H 0.056267 -2.186204 -1.915217 H 2.933736 -1.978338 -1.407642 H 4.698707 -2.315156 0.708356 H 4.064790 -2.844715 3.435617 H 1.663848 -3.095900 4.108809 H -1.104428 -3.261640 4.049575 H -3.554578 -3.255035 3.278442 H -4.346122 -2.837823 0.518552 H -2.701432 -2.377816 -1.533278 C 1.008589 1.875340 0.548074 C 2.195279 1.623719 1.459304 C 3.623336 1.786056 0.972268 O 4.030342 2.086487 -0.212232 N 4.429439 1.465585 2.285267 C 3.666053 1.052378 3.525011 O 4.158789 0.691505 4.703257 C 2.187862 1.158435 2.993063 C 0.989356 0.846538 3.803042 C -0.216226 1.047772 2.859161 C -1.697281 0.803392 3.218609 O -2.215589 0.416971 4.325930 N -2.446487 1.145603 1.877023 C -1.639605 1.579803 0.686045 O -2.047120 1.881970 -0.530510 C -0.204257 1.531492 1.319187 C 1.077988 2.393853 -1.032901 C 1.146379 2.808524 -2.259355 H -3.380074 3.250581 -5.411871 H 5.447160 1.458595 2.310967 H -0.168261 0.748482 6.143255 C 1.045360 0.337825 5.543797 H -3.452588 0.963356 1.744242 H 1.877007 1.014191 6.114806 H 1.199361 -0.698205 5.803401 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 0.216665 -4.394636 -1.446631 1 C 6.0000 0 12.011 2.441179 -4.599163 0.292502 2 C 6.0000 0 12.011 5.021411 -4.274340 -0.422300 3 C 6.0000 0 12.011 6.868880 -4.600084 1.830588 4 C 6.0000 0 12.011 6.193497 -5.173519 4.754630 5 C 6.0000 0 12.011 3.638244 -5.452017 5.457655 6 C 6.0000 0 12.011 1.755647 -5.185217 3.224083 7 C 6.0000 0 12.011 -0.988836 -5.346126 3.193015 8 C 6.0000 0 12.011 -2.753210 -5.827359 5.345085 9 C 6.0000 0 12.011 -5.334677 -5.811739 4.534105 10 C 6.0000 0 12.011 -6.178887 -5.342334 1.573281 11 C 6.0000 0 12.011 -4.468469 -4.888159 -0.602513 12 C 6.0000 0 12.011 -1.857118 -4.868865 0.226344 13 H 1.0000 0 1.008 0.106329 -4.131327 -3.619236 14 H 1.0000 0 1.008 5.543958 -3.738517 -2.660058 15 H 1.0000 0 1.008 8.879269 -4.375011 1.338598 16 H 1.0000 0 1.008 7.681341 -5.375733 6.492375 17 H 1.0000 0 1.008 3.144216 -5.850404 7.764523 18 H 1.0000 0 1.008 -2.087067 -6.163607 7.652588 19 H 1.0000 0 1.008 -6.717179 -6.151125 6.195357 20 H 1.0000 0 1.008 -8.212980 -5.362709 0.979921 21 H 1.0000 0 1.008 -5.104967 -4.493421 -2.897475 22 C 6.0000 0 12.011 1.905956 3.543878 1.035710 23 C 6.0000 0 12.011 4.148477 3.068385 2.757685 24 C 6.0000 0 12.011 6.847112 3.375157 1.837320 25 O 8.0000 0 15.999 7.616243 3.942890 -0.401060 26 N 7.0000 0 14.007 8.370426 2.769554 4.318528 27 C 6.0000 0 12.011 6.927837 1.988707 6.661306 28 O 8.0000 0 15.999 7.858972 1.306754 8.887868 29 C 6.0000 0 12.011 4.134459 2.189125 5.656070 30 C 6.0000 0 12.011 1.869612 1.599725 7.186709 31 C 6.0000 0 12.011 -0.408608 1.980003 5.403032 32 C 6.0000 0 12.011 -3.207396 1.518191 6.082290 33 O 8.0000 0 15.999 -4.186856 0.787961 8.174824 34 N 7.0000 0 14.007 -4.623191 2.164876 3.547059 35 C 6.0000 0 12.011 -3.098404 2.985395 1.296437 36 O 8.0000 0 15.999 -3.868495 3.556407 -1.002519 37 C 6.0000 0 12.011 -0.385990 2.894101 2.492903 38 C 6.0000 0 12.011 2.037103 4.523726 -1.951899 39 C 6.0000 0 12.011 2.166343 5.307341 -4.269562 40 H 1.0000 0 1.008 -6.387414 6.142708 -10.226953 41 H 1.0000 0 1.008 10.293640 2.756345 4.367095 42 H 1.0000 0 1.008 -0.317967 1.414427 11.609069 43 C 6.0000 0 12.011 1.975444 0.638397 10.476258 44 H 1.0000 0 1.008 -6.524446 1.820479 3.296140 45 H 1.0000 0 1.008 3.547029 1.916544 11.555309 46 H 1.0000 0 1.008 2.266463 -1.319416 10.966838 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (f61b916) compiled by 'froitzheim@fs7' on 2026-04-21 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for g-xTB: * T. Froitzheim, M. Müller, A. Hansen, S. Grimme, ChemRxiv, 2025, preprint. DOI: 10.26434/chemrxiv-2025-bjxv for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys. 159, 144106 (2023). DOI: 10.1063/5.0167484 for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher, M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, M. Friede, T. Froitzheim, I. Gerasimov, C. Hölzer, A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/06/02 at 07:52:12.279 ID Z sym. atoms 1 7 N 1, 27, 35 2 6 C 2-13, 23-25, 28, 30-33, 36, 38-40, 44 3 1 H 14-22, 41-43, 45-47 4 8 O 26, 29, 34, 37 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/jearias/g-xtb/xtb-6.7.1/bin/xtb carbazole----17-CCH_19-CH3--PmDI_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace carbazole----17-CCH_19-CH3--PmDI --input carbazole----17-CCH_19-CH3--PmDI_XTB.input.tmp --acc 0.200000 --gxtb hostname : node016 calculation namespace : carbazole----17-CCH_19-CH3--PmDI coordinate file : carbazole----17-CCH_19-CH3--PmDI_XTB.xyz omp threads : 1 molecular fragmentation (1/2 indicates fragments): 11111111111111111111112222222222222222222222222 # atoms in fragment 1/2: 22 25 fragment masses (1/2) : 167.21 254.20 CMA distance (Bohr) : 7.958 constraining FC (au) : 0.0500 Wavefunction read from restart file core increment energy -1.3002631397298E+03 Eh dispersion energy 6.3862318996019E-03 Eh molecular charge 0.0000000000000E+00 e number of electrons 1.5399999999840E+02 e number of unpaired electrons 0.0000000000000E+00 e wavefunction unrestricted integral cutoff 2.6907767250513E+01 bohr energy convergence 2.0000000000000E-07 Eh density convergence 4.0000000000000E-06 e ------------------------------------------------------------ cycle total energy energy error density error ------------------------------------------------------------ 1 -1425.849492444 -1.2559274E+02 0.0000000E+00 2 -1425.835662638 1.3829806E-02 3.4142849E-03 3 -1425.850626953 -1.4964315E-02 4.7860000E-03 4 -1425.649743702 2.0088325E-01 3.7864487E-03 5 -1425.653950666 -4.2069638E-03 1.5755253E-02 6 -1425.754464204 -1.0051354E-01 1.5504409E-02 7 -1425.873300084 -1.1883588E-01 1.2122469E-02 8 -1425.942025250 -6.8725166E-02 4.4633740E-03 9 -1425.930246983 1.1778266E-02 1.7200332E-03 10 -1425.935177216 -4.9302328E-03 3.0291393E-03 11 -1425.939756112 -4.5788956E-03 2.4078889E-03 12 -1425.941864501 -2.1083896E-03 1.8490454E-03 13 -1425.944660883 -2.7963818E-03 1.5158130E-03 14 -1425.931069226 1.3591657E-02 1.1178835E-03 15 -1425.932649760 -1.5805342E-03 2.0708260E-03 16 -1425.943740928 -1.1091167E-02 2.2999696E-03 17 -1425.925698850 1.8042077E-02 1.3733663E-03 18 -1425.859799504 6.5899346E-02 2.7170170E-03 19 -1425.844135352 1.5664152E-02 5.0610732E-03 20 -1425.897002875 -5.2867523E-02 5.3616931E-03 21 -1425.917796490 -2.0793615E-02 3.9336674E-03 22 -1425.931891412 -1.4094922E-02 3.1315064E-03 23 -1425.937146960 -5.2555483E-03 2.2640341E-03 24 -1425.927838085 9.3088749E-03 1.9289007E-03 25 -1425.915323336 1.2514749E-02 2.6701064E-03 26 -1425.875578198 3.9745137E-02 3.4292336E-03 27 -1425.907362497 -3.1784299E-02 4.7434940E-03 28 -1425.905765007 1.5974908E-03 3.4671661E-03 29 -1425.921001543 -1.5236537E-02 3.3816449E-03 30 -1425.899096468 2.1905075E-02 2.3182361E-03 31 -1425.930852289 -3.1755821E-02 3.9462347E-03 32 -1425.948725656 -1.7873367E-02 2.4288747E-03 33 -1425.950630293 -1.9046372E-03 7.3674656E-04 34 -1425.950968846 -3.3855270E-04 3.0333919E-04 35 -1425.950933365 3.5480916E-05 1.0481670E-04 36 -1425.950925439 7.9258586E-06 1.3513183E-04 37 -1425.950952622 -2.7183131E-05 5.8389575E-05 38 -1425.951123398 -1.7077572E-04 1.7033948E-04 39 -1425.951190402 -6.7004459E-05 4.2851966E-05 40 -1425.951126818 6.3584675E-05 1.6246773E-04 41 -1425.951178509 -5.1691044E-05 1.9022980E-04 42 -1425.951248985 -7.0475949E-05 1.1249250E-04 43 -1425.951288952 -3.9967055E-05 4.8488010E-05 44 -1425.951287124 1.8273828E-06 8.7350958E-06 45 -1425.951276178 1.0946466E-05 3.8381610E-05 46 -1425.951295139 -1.8960680E-05 6.7033595E-05 47 -1425.951296537 -1.3987276E-06 5.2619376E-06 48 -1425.951296888 -3.5069905E-07 9.1545418E-06 49 -1425.951297008 -1.1960388E-07 1.7889329E-06 ------------------------------------------------------------ electronic energy -1.2569454350971E+02 Eh total energy -1.4259512970076E+03 Eh Post processing: | Mayer-Wiberg bond orders | Molecular Multipole Moments total: 1.318 sec - increment 0.000 sec ( 0%) - repulsion 0.000 sec ( 0%) - dispersion 0.010 sec ( 0%) - coulomb 0.002 sec ( 0%) - exchange 0.000 sec ( 0%) - hamiltonian 0.057 sec ( 4%) - acp 0.026 sec ( 2%) - post processing 0.000 sec ( 0%) - scc 0.969 sec ( 73%) - coulomb gradient 0.002 sec ( 0%) - dispersion gradient 0.002 sec ( 0%) - exchange gradient 0.002 sec ( 0%) - repulsion gradient 0.000 sec ( 0%) - acp gradient 0.097 sec ( 7%) - hamiltonian gradient 0.150 sec ( 11%) - gradient 0.253 sec ( 19%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -1425.951297007615 Eh :: :: gradient norm NaN Eh/a0 :: :: HOMO-LUMO gap 0.939096903471 eV :: ::.................................................:: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -1425.951297007615 Eh | | GRADIENT NORM NaN Eh/α | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/06/02 at 07:52:13.726 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 1.446 sec * cpu-time: 0 d, 0 h, 0 min, 1.333 sec * ratio c/w: 0.922 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 1.324 sec * cpu-time: 0 d, 0 h, 0 min, 1.324 sec * ratio c/w: 1.000 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1425.951297007620 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 ------------------ CARTESIAN GRADIENT ------------------ 1 N : nan nan nan 2 C : nan nan nan 3 C : nan nan nan 4 C : nan nan nan 5 C : nan nan nan 6 C : nan nan nan 7 C : nan nan nan 8 C : nan nan nan 9 C : nan nan nan 10 C : nan nan nan 11 C : nan nan nan 12 C : nan nan nan 13 C : nan nan nan 14 H : nan nan nan 15 H : nan nan nan 16 H : nan nan nan 17 H : nan nan nan 18 H : nan nan nan 19 H : nan nan nan 20 H : nan nan nan 21 H : nan nan nan 22 H : nan nan nan 23 C : nan nan nan 24 C : nan nan nan 25 C : nan nan nan 26 O : nan nan nan 27 N : nan nan nan 28 C : nan nan nan 29 O : nan nan nan 30 C : nan nan nan 31 C : nan nan nan 32 C : nan nan nan 33 C : nan nan nan 34 O : nan nan nan 35 N : nan nan nan 36 C : nan nan nan 37 O : nan nan nan 38 C : nan nan nan 39 C : nan nan nan 40 C : nan nan nan 41 H : nan nan nan 42 H : nan nan nan 43 H : nan nan nan 44 C : nan nan nan 45 H : nan nan nan 46 H : nan nan nan 47 H : nan nan nan Difference to translation invariance: : nan nan nan Difference to rotation invariance: : nan nan nan Norm of the Cartesian gradient ... nan RMS gradient ... nan MAX gradient ... nan ------------------------------------------------------------------------------ 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 .... 47 Number of internal coordinates .... 284 Current Energy .... -1425.951297008 Eh Current gradient norm .... nan Eh/bohr GSTEP: current gradient is 'nan'. Aborting optimization. Optimization step in internals failed. Trying Cartesian step. Reading the OPT-File .... done Number of atoms .... 47 Number of degrees of freedom .... 141 Current Energy .... -1425.951297008 Eh Current gradient norm .... nan Eh/bohr GSTEP: current gradient is 'nan'. Aborting optimization. Geometry optimization failed with return code 2! -------------------------------- 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 carbazole----17-CCH_19-CH3--PmDI.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. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. 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. Bykov, D.; Petrenko, T.; Izsak, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys. 2015 113 , 1961-1977 doi.org/10.1080/00268976.2015.1025114 2. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 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 ... 4.201 sec (= 0.070 min) Geometry relaxation ... 0.358 sec (= 0.006 min) 8.5 % XTB module ... 3.843 sec (= 0.064 min) 91.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 4 seconds 517 msec Attempting to clean /scratch/jearias... save is False. TIME: Tue 02 Jun 2026 07:52:13 AM PDT Total of 4 seconds elapsed for this process.