From 8b5b0ebaef702c7753fa9da6e4836e3cc0cde078 Mon Sep 17 00:00:00 2001 From: Shiv Upadhyay Date: Thu, 30 Jul 2026 11:33:03 -0400 Subject: [PATCH 1/2] Remove an ancient version of Jaguar --- Jaguar/Jaguar4.2/dvb_gopt.out | 420 - Jaguar/Jaguar4.2/dvb_gopt_b.out | 1102 -- Jaguar/Jaguar4.2/dvb_ir.out | 12886 ----------------------- Jaguar/Jaguar4.2/dvb_sp.out | 16196 ----------------------------- Jaguar/Jaguar4.2/dvb_sp_b.out | 16601 ------------------------------ Jaguar/Jaguar4.2/dvb_un_sp.out | 951 -- 6 files changed, 48156 deletions(-) delete mode 100644 Jaguar/Jaguar4.2/dvb_gopt.out delete mode 100644 Jaguar/Jaguar4.2/dvb_gopt_b.out delete mode 100644 Jaguar/Jaguar4.2/dvb_ir.out delete mode 100644 Jaguar/Jaguar4.2/dvb_sp.out delete mode 100644 Jaguar/Jaguar4.2/dvb_sp_b.out delete mode 100644 Jaguar/Jaguar4.2/dvb_un_sp.out diff --git a/Jaguar/Jaguar4.2/dvb_gopt.out b/Jaguar/Jaguar4.2/dvb_gopt.out deleted file mode 100644 index 69268d7..0000000 --- a/Jaguar/Jaguar4.2/dvb_gopt.out +++ /dev/null @@ -1,420 +0,0 @@ -Job dvb_gopt started on c-gle.ch.cam.ac.uk at Tue Apr 4 15:11:45 2006 - +--------------------------------------------------------------------+ - | Jaguar version 4.2, release 77 | - | | - | Copyright 1991-2000 Schrodinger, Inc. | - | All Rights Reserved. | - | | - | Use of this program should be acknowledged in publications as: | - | Jaguar 4.2, Schrodinger, Inc., Portland, Oregon, 2000. | - +--------------------------------------------------------------------+ - - start of program pre - Job name: dvb_gopt - Executables used: /usr/glea/schrodinger/jaguar-v42077/bin/Linux-x86 - Temporary files : /home/tmp/rsp25/dvb_gopt - - Input file comments: - ../../Gaussian/basicGaussian03/dvb_sp.out - - entry_name: dvb_sp - - basis set: sto-3g - net molecular charge: 0 - multiplicity: 1 - - number of basis functions.... 60 - no dealiasing set available for atom 1 - switch to all-analytic calculation - - Input geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - -Number of optimization coordinates: 60 -Number of independent coordinates: 60 -Number of non-redundant coordinates: 54 -Number of constrained coordinates: 0 - -Number of geometric degrees of freedom: 54 -Maximum geometric degrees of freedom: 54 - " " " " " excluding dummy atoms: 54 - - Molecular weight: 130.08 amu - - - Stoichiometry: C10H10 - Molecular Point Group: C2h - Molecule translated to center of mass - Molecule reoriented along symmetry axes - Point Group used: C2h - - Symmetrized geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - - Non-default options chosen: - SCF calculation type: DFT - DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - Geometry will be optimized in redundant internal coordinates - J and K strips stored in core if nfb*nham < 1500 - - Non-default print settings: - 11= 2 - - end of program pre - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction generated automatically from atomic wavefunctions - - Irreducible Total no No of occupied orbitals - representation orbitals Shell_1 Shell_2 ... - Ag 25 15 - Bg 5 3 - Au 5 2 - Bu 25 15 - ------------------------ - Orbital occupation/shell 1.000 - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 0 0 0 2430 2430 0 0 2430 - grid # 2 0 0 0 756 756 0 0 756 - grid # 3 0 0 0 3001 3001 0 0 3001 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 2430 2430 2430 0 2430 0 2430 0 - grid # 2 756 756 756 0 756 0 756 0 - grid # 3 3001 3001 3001 0 3001 0 3001 0 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 0 0 2430 2430 24300 - grid # 2 0 0 756 756 7560 - grid # 3 0 0 3001 3001 30010 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.08751886450 2.3E-03 1.4E-01 -etot 2 Y Y 0 N -382.27486023153 1.9E-01 1.4E-03 5.7E-02 -etot 3 N Y 0 N -382.30454774662 3.0E-02 4.8E-04 1.1E-02 -etot 4 Y Y 0 N -382.30788058111 3.3E-03 1.3E-04 5.1E-03 -etot 5 Y Y 0 N -382.30829553437 4.1E-04 1.2E-05 2.3E-04 -etot 6 N Y 0 N -382.30825834337 -3.7E-05 3.6E-06 1.6E-04 -etot 7 Y N 0 N -382.30825869854 3.6E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1400.56643707784 - (I) Total two-electron terms..... 572.35883071679 - (J) Coulomb.................... 630.20247656631 - (K) Exchange+Correlation....... -57.84364584951 - (L) Electronic energy............ -828.20760636105 (E+I) - (N) Total energy................. -382.30825869854 (A+L) - - SCFE: SCF energy: DFT -382.30825869854 hartrees iterations: 7 - - - HOMO energy: -0.15309 - LUMO energy: 0.03741 - - Orbital energies/symmetry label: - -10.02029 Bu -10.02024 Ag -10.00820 Bu -10.00820 Ag - -10.00680 Bu -10.00679 Ag -10.00610 Bu -10.00596 Ag - -9.99218 Bu -9.99218 Ag -0.80955 Ag -0.75400 Bu - -0.71796 Ag -0.69981 Bu -0.66751 Bu -0.58871 Ag - -0.55895 Ag -0.53167 Bu -0.51019 Ag -0.45746 Ag - -0.43937 Bu -0.41062 Bu -0.39796 Bu -0.39605 Ag - -0.37399 Bu -0.35116 Bu -0.34729 Ag -0.32455 Au - -0.31126 Bu -0.29281 Ag -0.28749 Ag -0.26357 Bg - -0.21244 Au -0.19508 Bg -0.15309 Bg 0.03741 Au - 0.09033 Au 0.11062 Bg 0.18218 Au 0.27249 Bg - 0.33221 Ag 0.34072 Bu 0.37934 Bu 0.38145 Ag - 0.41098 Ag - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.217324E-04 -1.275030E-04 0.000000E+00 - 2 C2 -2.858488E-04 -2.368479E-04 0.000000E+00 - 3 C3 -1.867217E-04 5.445545E-05 0.000000E+00 - 4 C4 -1.217324E-04 1.275030E-04 0.000000E+00 - 5 C5 2.858488E-04 2.368479E-04 0.000000E+00 - 6 H6 -4.133830E-05 -2.054580E-05 0.000000E+00 - 7 H7 -3.368168E-05 -2.996483E-05 0.000000E+00 - 8 H8 4.133830E-05 2.054580E-05 0.000000E+00 - 9 C9 -1.162992E-04 6.779046E-05 0.000000E+00 - 10 C10 6.915948E-05 1.038195E-04 0.000000E+00 - 11 H11 3.540508E-05 2.593736E-05 0.000000E+00 - 12 H12 -3.353426E-05 8.620692E-05 0.000000E+00 - 13 H13 -1.739945E-05 6.812440E-05 0.000000E+00 - 14 C14 1.162992E-04 -6.779046E-05 0.000000E+00 - 15 H15 3.353426E-05 -8.620692E-05 0.000000E+00 - 16 C16 -6.915948E-05 -1.038195E-04 0.000000E+00 - 17 H17 -3.540508E-05 -2.593736E-05 0.000000E+00 - 18 H18 1.739945E-05 -6.812440E-05 0.000000E+00 - 19 C19 1.867217E-04 -5.445545E-05 0.000000E+00 - 20 H20 3.368168E-05 2.996483E-05 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program geopt 1 - - geometry optimization step 1 - - - gradient maximum: 3.9858E-04 * ( 4.5000E-04 ) - gradient rms: 1.5822E-04 * ( 3.0000E-04 ) - step size: 0.00275 trust radius: 0.30000 - displacement maximum: 1.0024E-03 * ( 1.8000E-03 ) - displacement rms: 3.5537E-04 * ( 1.2000E-03 ) - predicted energy change: -1.6416E-06 geom step: 2.7527E-03 full step: 2.7527E-03 - - ******************************************************** - ** Geometry optimization complete ** - ******************************************************** - - center of mass moved by: - x: 0.0000E+00 y: 0.0000E+00 z: 0.0000E+00 - - final geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - ------------------------------------------------- - / end of geometry optimization iteration 1 / - ------------------------------------------------- - - end of program geopt - - Total cpu seconds user: 35.290 user+sys: 36.990 - -Job dvb_gopt completed on c-gle.ch.cam.ac.uk at Tue Apr 4 15:12:24 2006 diff --git a/Jaguar/Jaguar4.2/dvb_gopt_b.out b/Jaguar/Jaguar4.2/dvb_gopt_b.out deleted file mode 100644 index 7c518c9..0000000 --- a/Jaguar/Jaguar4.2/dvb_gopt_b.out +++ /dev/null @@ -1,1102 +0,0 @@ -Job dvb_gopt started on a-gle at Fri May 26 12:42:37 2006 - +--------------------------------------------------------------------+ - | Jaguar version 4.2, release 77 | - | | - | Copyright 1991-2000 Schrodinger, Inc. | - | All Rights Reserved. | - | | - | Use of this program should be acknowledged in publications as: | - | Jaguar 4.2, Schrodinger, Inc., Portland, Oregon, 2000. | - +--------------------------------------------------------------------+ - - start of program pre - Job name: dvb_gopt - Executables used: /usr/glea/schrodinger/jaguar-v42077/bin/Linux-x86 - Temporary files : /home/tmp/no228/dvb_gopt - - Input file comments: - ../../Gaussian/basicGaussian03/dvb_sp.out - - entry_name: dvb_sp - - basis set: sto-3g - net molecular charge: 0 - multiplicity: 1 - - number of basis functions.... 60 - no dealiasing set available for atom 1 - switch to all-analytic calculation - - Input geometry: - angstroms - atom x y z - C1 0.0000000000 0.0000000000 0.0000000000 - C2 0.0000000000 0.0000000000 1.3915580000 - C3 1.1999120000 0.0000000000 2.0916230000 - C4 2.3814270000 0.0000000000 1.4057220000 - C5 2.3814270000 0.0000000000 0.0141650000 - H6 -0.9491870000 0.0000000000 1.9373490000 - H7 1.1938610000 0.0000000000 3.1875920000 - H8 3.3306140000 0.0000000000 -0.5316260000 - C9 3.6696320000 0.0000000000 2.1461850000 - C10 4.8713800000 0.0000000000 1.5468080000 - H11 4.9303050000 0.0000000000 0.4448340000 - H12 3.5858030000 0.0000000000 3.2412790000 - H13 5.7870990000 0.0000000000 2.1003050000 - C14 -1.2882050000 0.0000000000 -0.7404630000 - H15 -1.2043770000 0.0000000000 -1.8355570000 - C16 -2.4899530000 0.0000000000 -0.1410860000 - H17 -2.5488780000 0.0000000000 0.9608880000 - H18 -3.4056720000 0.0000000000 -0.6945830000 - C19 1.1815150000 0.0000000000 -0.6859010000 - H20 1.1875660000 0.0000000000 -1.7818700000 - - -Number of optimization coordinates: 60 -Number of independent coordinates: 60 -Number of non-redundant coordinates: 54 -Number of constrained coordinates: 0 - -Number of geometric degrees of freedom: 54 -Maximum geometric degrees of freedom: 54 - " " " " " excluding dummy atoms: 54 - - Molecular weight: 130.08 amu - - - Stoichiometry: C10H10 - Molecular Point Group: C2h - Molecule translated to center of mass - Molecule reoriented along symmetry axes - Point Group used: C2h - - Symmetrized geometry: - angstroms - atom x y z - C1 1.1907135000 0.7028610000 0.0000000000 - C2 1.1907135000 -0.6886965000 0.0000000000 - C3 -0.0091985000 -1.3887620000 0.0000000000 - C4 -1.1907135000 -0.7028610000 0.0000000000 - C5 -1.1907135000 0.6886965000 0.0000000000 - H6 2.1399005000 -1.2344875000 0.0000000000 - H7 -0.0031475000 -2.4847310000 0.0000000000 - H8 -2.1399005000 1.2344875000 0.0000000000 - C9 -2.4789185000 -1.4433240000 0.0000000000 - C10 -3.6806665000 -0.8439470000 0.0000000000 - H11 -3.7395915000 0.2580270000 0.0000000000 - H12 -2.3950900000 -2.5384180000 0.0000000000 - H13 -4.5963855000 -1.3974440000 0.0000000000 - C14 2.4789185000 1.4433240000 0.0000000000 - H15 2.3950900000 2.5384180000 0.0000000000 - C16 3.6806665000 0.8439470000 0.0000000000 - H17 3.7395915000 -0.2580270000 0.0000000000 - H18 4.5963855000 1.3974440000 0.0000000000 - C19 0.0091985000 1.3887620000 0.0000000000 - H20 0.0031475000 2.4847310000 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.391558 C1 C14 : 1.485852 - C1 C19 : 1.366176 C2 C3 : 1.389201 - C2 H6 : 1.094917 C3 C4 : 1.366176 - C3 H7 : 1.095986 C4 C5 : 1.391558 - C4 C9 : 1.485852 C5 H8 : 1.094917 - C5 C19 : 1.389201 C9 C10 : 1.342926 - C9 H12 : 1.098298 C10 H11 : 1.103548 - C10 H13 : 1.070000 C14 H15 : 1.098298 - C14 C16 : 1.342926 C16 H17 : 1.103548 - C16 H18 : 1.070000 C19 H20 : 1.095986 - - bond angles - - C14 C1 C2 : 119.890382 C19 C1 C2 : 120.136309 - C19 C1 C14 : 119.973309 C3 C2 C1 : 120.260599 - H6 C2 C1 : 119.899286 H6 C2 C3 : 119.840114 - C4 C3 C2 : 119.603091 H7 C3 C2 : 119.944265 - H7 C3 C4 : 120.452644 C5 C4 C3 : 120.136309 - C9 C4 C3 : 119.973309 C9 C4 C5 : 119.890382 - H8 C5 C4 : 119.899286 C19 C5 C4 : 120.260599 - C19 C5 H8 : 119.840114 C10 C9 C4 : 123.601694 - H12 C9 C4 : 115.512976 H12 C9 C10 : 120.885330 - H11 C10 C9 : 119.568742 H13 C10 C9 : 122.341640 - H13 C10 H11 : 118.089618 H15 C14 C1 : 115.512976 - C16 C14 C1 : 123.601694 C16 C14 H15 : 120.885330 - H17 C16 C14 : 119.568742 H18 C16 C14 : 122.341640 - H18 C16 H17 : 118.089618 C5 C19 C1 : 119.603091 - H20 C19 C1 : 120.452644 H20 C19 C5 : 119.944265 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000001 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000001 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 455.307328569 hartrees - - Non-default options chosen: - SCF calculation type: DFT - DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - Geometry will be optimized in redundant internal coordinates - Include all virtuals in output - J and K strips stored in core if nfb*nham < 1500 - - Non-default print settings: - 11= 2 - - end of program pre - - - start of program onee - smallest eigenvalue of S: 1.640E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction generated automatically from atomic wavefunctions - - Irreducible Total no No of occupied orbitals - representation orbitals Shell_1 Shell_2 ... - Ag 25 15 - Bg 5 3 - Au 5 2 - Bu 25 15 - ------------------------ - Orbital occupation/shell 1.000 - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 2430 2430 0 0 0 2430 0 0 - grid # 2 756 756 0 0 0 756 0 0 - grid # 3 3001 3001 0 0 0 3001 0 0 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 0 0 0 0 0 2430 2430 2430 - grid # 2 0 0 0 0 0 756 756 756 - grid # 3 0 0 0 0 0 3001 3001 3001 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 2430 2430 2430 2430 24300 - grid # 2 756 756 756 756 7560 - grid # 3 3001 3001 3001 3001 30010 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.08056303073 2.3E-03 1.4E-01 -etot 2 Y Y 0 N -382.26317200492 1.8E-01 1.4E-03 5.6E-02 -etot 3 N Y 0 N -382.28905838192 2.6E-02 5.5E-04 1.5E-02 -etot 4 Y Y 0 N -382.29381602741 4.8E-03 1.4E-04 5.3E-03 -etot 5 Y Y 0 N -382.29432042795 5.0E-04 1.6E-05 4.8E-04 -etot 6 N Y 0 N -382.29428752872 -3.3E-05 4.7E-06 1.4E-04 -etot 7 Y N 0 N -382.29428782375 3.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 455.30732856880 - (E) Total one-electron terms..... -1419.05788001859 - (I) Total two-electron terms..... 581.45626362605 - (J) Coulomb.................... 639.42044238006 - (K) Exchange+Correlation....... -57.96417875401 - (L) Electronic energy............ -837.60161639255 (E+I) - (N) Total energy................. -382.29428782375 (A+L) - - SCFE: SCF energy: DFT -382.29428782375 hartrees iterations: 7 - - - HOMO energy: -0.15689 - LUMO energy: 0.04399 - - Orbital energies/symmetry label: - -10.01928 Bu -10.01921 Ag -10.00739 Bu -10.00734 Ag - -10.00565 Ag -10.00564 Bu -10.00555 Bu -10.00544 Ag - -9.98951 Bu -9.98950 Ag -0.82800 Ag -0.76367 Bu - -0.72059 Ag -0.70927 Bu -0.67032 Bu -0.59494 Ag - -0.56530 Ag -0.53402 Bu -0.51555 Ag -0.46364 Ag - -0.44625 Bu -0.41367 Bu -0.40272 Bu -0.39708 Ag - -0.37824 Bu -0.35388 Bu -0.34849 Ag -0.33892 Au - -0.31250 Bu -0.29782 Ag -0.28754 Ag -0.27006 Bg - -0.21229 Au -0.20001 Bg -0.15689 Bg 0.04399 Au - 0.09116 Au 0.11239 Bg 0.18907 Au 0.29005 Bg - 0.33875 Ag 0.33891 Bu 0.37886 Ag 0.38930 Bu - 0.41781 Bu 0.42010 Ag 0.43100 Bu 0.46745 Ag - 0.48493 Bu 0.50818 Ag 0.55383 Ag 0.57756 Bu - 0.59383 Ag 0.62061 Bu 0.64332 Bu 0.66846 Ag - 0.68505 Ag 0.73979 Bu 0.82241 Ag 0.84191 Bu - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 5.049344E-02 -5.134437E-04 0.000000E+00 - 2 C2 7.422179E-03 -2.398015E-02 0.000000E+00 - 3 C3 3.866748E-02 -2.987575E-02 0.000000E+00 - 4 C4 -5.049344E-02 5.134437E-04 0.000000E+00 - 5 C5 -7.422179E-03 2.398015E-02 0.000000E+00 - 6 H6 -1.074763E-03 -1.452497E-03 0.000000E+00 - 7 H7 -6.619641E-04 -1.369290E-03 0.000000E+00 - 8 H8 1.074763E-03 1.452497E-03 0.000000E+00 - 9 C9 -1.048663E-02 -3.128716E-03 0.000000E+00 - 10 C10 1.912575E-02 1.367616E-02 0.000000E+00 - 11 H11 -6.388687E-03 -8.394177E-03 0.000000E+00 - 12 H12 -1.252605E-03 -1.267330E-03 0.000000E+00 - 13 H13 -1.952873E-02 -1.038794E-02 0.000000E+00 - 14 C14 1.048663E-02 3.128716E-03 0.000000E+00 - 15 H15 1.252605E-03 1.267330E-03 0.000000E+00 - 16 C16 -1.912575E-02 -1.367616E-02 0.000000E+00 - 17 H17 6.388687E-03 8.394177E-03 0.000000E+00 - 18 H18 1.952873E-02 1.038794E-02 0.000000E+00 - 19 C19 -3.866748E-02 2.987575E-02 0.000000E+00 - 20 H20 6.619641E-04 1.369290E-03 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program geopt 1 - - geometry optimization step 1 - - - gradient maximum: 6.3309E-02 . ( 4.5000E-04 ) - gradient rms: 1.6992E-02 . ( 3.0000E-04 ) - step size: 0.24949 trust radius: 0.30000 - displacement maximum: 1.0736E-01 . ( 1.8000E-03 ) - displacement rms: 3.2210E-02 . ( 1.2000E-03 ) - predicted energy change: -1.6805E-02 geom step: 2.4949E-01 full step: 2.4949E-01 - molecular structure not yet converged... - - center of mass moved by: - x: -3.0299E-17 y: 1.8436E-16 z: 0.0000E+00 - - new geometry: - angstroms - atom x y z - C1 1.2680104229 0.6737898526 0.0000000000 - C2 1.1981008341 -0.7488798967 0.0000000000 - C3 -0.0480312406 -1.4062805540 0.0000000000 - C4 -1.2680104229 -0.6737898526 0.0000000000 - C5 -1.1981008341 0.7488798967 0.0000000000 - H6 2.1163107260 -1.3448959431 0.0000000000 - H7 -0.0769544174 -2.5034321238 0.0000000000 - H8 -2.1163107260 1.3448959431 0.0000000000 - C9 -2.5774109269 -1.4323148645 0.0000000000 - C10 -3.8179190230 -0.9099963059 0.0000000000 - H11 -3.9858940939 0.1712589502 0.0000000000 - H12 -2.4657020282 -2.5262528445 0.0000000000 - H13 -4.7080359326 -1.5445105871 0.0000000000 - C14 2.5774109269 1.4323148645 0.0000000000 - H15 2.4657020282 2.5262528445 0.0000000000 - C16 3.8179190230 0.9099963059 0.0000000000 - H17 3.9858940939 -0.1712589502 0.0000000000 - H18 4.7080359326 1.5445105871 0.0000000000 - C19 0.0480312406 1.4062805540 0.0000000000 - H20 0.0769544174 2.5034321238 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.424386 C1 C14 : 1.513238 - C1 C19 : 1.422987 C2 C3 : 1.408908 - C2 H6 : 1.094689 C3 C4 : 1.422987 - C3 H7 : 1.097533 C4 C5 : 1.424386 - C4 C9 : 1.513238 C5 H8 : 1.094689 - C5 C19 : 1.408908 C9 C10 : 1.345986 - C9 H12 : 1.099627 C10 H11 : 1.094225 - C10 H13 : 1.093122 C14 H15 : 1.099627 - C14 C16 : 1.345986 C16 H17 : 1.094225 - C16 H18 : 1.093122 C19 H20 : 1.097533 - - bond angles - - C14 C1 C2 : 122.896598 C19 C1 C2 : 118.167895 - C19 C1 C14 : 118.935508 C3 C2 C1 : 120.627256 - H6 C2 C1 : 120.174630 H6 C2 C3 : 119.198114 - C4 C3 C2 : 121.204850 H7 C3 C2 : 119.324105 - H7 C3 C4 : 119.471045 C5 C4 C3 : 118.167895 - C9 C4 C3 : 118.935508 C9 C4 C5 : 122.896598 - H8 C5 C4 : 120.174630 C19 C5 C4 : 120.627256 - C19 C5 H8 : 119.198114 C10 C9 C4 : 127.083009 - H12 C9 C4 : 114.252740 H12 C9 C10 : 118.664251 - H11 C10 C9 : 121.664051 H13 C10 C9 : 121.683437 - H13 C10 H11 : 116.652512 H15 C14 C1 : 114.252740 - C16 C14 C1 : 127.083009 C16 C14 H15 : 118.664251 - H17 C16 C14 : 121.664051 H18 C16 C14 : 121.683437 - H18 C16 H17 : 116.652512 C5 C19 C1 : 121.204850 - H20 C19 C1 : 119.471045 H20 C19 C5 : 119.324105 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 179.999999 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 179.999999 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 444.299682127 hartrees - ------------------------------------------------- - / end of geometry optimization iteration 1 / - ------------------------------------------------- - - end of program geopt - - - start of program onee - smallest eigenvalue of S: 1.834E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 2430 2430 0 0 0 2430 0 0 - grid # 2 756 756 0 0 0 756 0 0 - grid # 3 3001 3001 0 0 0 3001 0 0 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 0 0 0 0 0 2430 2430 2430 - grid # 2 0 0 0 0 0 756 756 756 - grid # 3 0 0 0 0 0 3001 3001 3001 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 2430 2430 2430 2430 24300 - grid # 2 756 756 756 756 7560 - grid # 3 3001 3001 3001 3001 30010 - - end of program grid - - - start of program scfa - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30091209902 5.8E-04 1.3E-02 -etot 2 Y Y 0 N -382.30722377350 6.3E-03 2.0E-04 3.1E-03 -etot 3 N Y 0 N -382.30759516218 3.7E-04 5.7E-05 1.9E-03 -etot 4 Y Y 0 N -382.30768004483 8.5E-05 1.1E-05 2.6E-04 -etot 5 Y Y 0 N -382.30768137549 1.3E-06 4.3E-06 1.7E-04 -etot 6 Y N 0 N -382.30768173951 3.6E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 444.29968212683 - (E) Total one-electron terms..... -1397.40275238063 - (I) Total two-electron terms..... 570.79538851429 - (J) Coulomb.................... 628.62173570957 - (K) Exchange+Correlation....... -57.82634719528 - (L) Electronic energy............ -826.60736386634 (E+I) - (N) Total energy................. -382.30768173951 (A+L) - - SCFE: SCF energy: DFT -382.30768173951 hartrees iterations: 6 - - - HOMO energy: -0.15420 - LUMO energy: 0.03865 - - Orbital energies/symmetry label: - -10.02085 Bu -10.02080 Ag -10.00770 Bu -10.00770 Ag - -10.00733 Bu -10.00733 Ag -10.00659 Bu -10.00646 Ag - -9.99201 Bu -9.99201 Ag -0.80738 Ag -0.75125 Bu - -0.71679 Ag -0.69905 Bu -0.66771 Bu -0.58708 Ag - -0.55850 Ag -0.53098 Bu -0.51072 Ag -0.45643 Ag - -0.43823 Bu -0.41181 Bu -0.39704 Ag -0.39690 Bu - -0.37443 Bu -0.35125 Bu -0.34652 Ag -0.32258 Au - -0.31056 Bu -0.29293 Ag -0.28734 Ag -0.26116 Bg - -0.21177 Au -0.19415 Bg -0.15420 Bg 0.03865 Au - 0.08817 Au 0.11030 Bg 0.17948 Au 0.26907 Bg - 0.32848 Ag 0.34145 Bu 0.37317 Bu 0.38411 Ag - 0.41013 Ag 0.41122 Bu 0.42619 Bu 0.43503 Ag - 0.45325 Bu 0.47589 Ag 0.52427 Ag 0.54575 Bu - 0.57550 Ag 0.59330 Bu 0.62176 Bu 0.63677 Ag - 0.67717 Ag 0.71350 Bu 0.77339 Ag 0.78768 Bu - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.688318E-03 2.087236E-03 0.000000E+00 - 2 C2 -7.776456E-03 2.236984E-03 0.000000E+00 - 3 C3 4.833090E-03 5.025809E-03 0.000000E+00 - 4 C4 -8.688318E-03 -2.087236E-03 0.000000E+00 - 5 C5 7.776456E-03 -2.236984E-03 0.000000E+00 - 6 H6 2.454923E-03 -7.610417E-04 0.000000E+00 - 7 H7 -7.350646E-04 -8.911869E-04 0.000000E+00 - 8 H8 -2.454923E-03 7.610417E-04 0.000000E+00 - 9 C9 4.324976E-03 3.133109E-03 0.000000E+00 - 10 C10 7.655865E-03 2.167661E-03 0.000000E+00 - 11 H11 -1.891331E-03 1.376888E-03 0.000000E+00 - 12 H12 7.766121E-04 -8.466425E-04 0.000000E+00 - 13 H13 -1.748479E-03 -1.506531E-03 0.000000E+00 - 14 C14 -4.324976E-03 -3.133109E-03 0.000000E+00 - 15 H15 -7.766121E-04 8.466425E-04 0.000000E+00 - 16 C16 -7.655865E-03 -2.167661E-03 0.000000E+00 - 17 H17 1.891331E-03 -1.376888E-03 0.000000E+00 - 18 H18 1.748479E-03 1.506531E-03 0.000000E+00 - 19 C19 -4.833090E-03 -5.025809E-03 0.000000E+00 - 20 H20 7.350646E-04 8.911869E-04 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program geopt 2 - - geometry optimization step 2 - - - energy change: -1.3394E-02 . ( 5.0000E-05 ) - gradient maximum: 1.0065E-02 . ( 4.5000E-04 ) - gradient rms: 2.7017E-03 . ( 3.0000E-04 ) - step size: 0.04896 trust radius: 0.30000 - displacement maximum: 2.6058E-02 . ( 1.8000E-03 ) - displacement rms: 6.3201E-03 . ( 1.2000E-03 ) - predicted energy change: -4.7987E-04 geom step: 4.8955E-02 full step: 4.8955E-02 - molecular structure not yet converged... - - center of mass moved by: - x: -1.9673E-16 y: -4.0968E-17 z: 0.0000E+00 - - new geometry: - angstroms - atom x y z - C1 1.2662091423 0.6742734871 0.0000000000 - C2 1.1972940049 -0.7453354203 0.0000000000 - C3 -0.0429557998 -1.4028186735 0.0000000000 - C4 -1.2662091423 -0.6742734871 0.0000000000 - C5 -1.1972940049 0.7453354203 0.0000000000 - H6 2.1203450429 -1.3389644791 0.0000000000 - H7 -0.0725772265 -2.5010293254 0.0000000000 - H8 -2.1203450429 1.3389644791 0.0000000000 - C9 -2.5626579159 -1.4276438690 0.0000000000 - C10 -3.7979594024 -0.8991160936 0.0000000000 - H11 -3.9729170883 0.1826654845 0.0000000000 - H12 -2.4498865437 -2.5225624867 0.0000000000 - H13 -4.6901450029 -1.5365126265 0.0000000000 - C14 2.5626579159 1.4276438690 0.0000000000 - H15 2.4498865437 2.5225624867 0.0000000000 - C16 3.7979594024 0.8991160936 0.0000000000 - H17 3.9729170883 -0.1826654845 0.0000000000 - H18 4.6901450029 1.5365126265 0.0000000000 - C19 0.0429557998 1.4028186735 0.0000000000 - H20 0.0725772265 2.5010293254 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421281 C1 C14 : 1.499449 - C1 C19 : 1.423772 C2 C3 : 1.403746 - C2 H6 : 1.097460 C3 C4 : 1.423772 - C3 H7 : 1.098610 C4 C5 : 1.421281 - C4 C9 : 1.499449 C5 H8 : 1.097460 - C5 C19 : 1.403746 C9 C10 : 1.343619 - C9 H12 : 1.100711 C10 H11 : 1.095838 - C10 H13 : 1.096480 C14 H15 : 1.100711 - C14 C16 : 1.343619 C16 H17 : 1.095838 - C16 H18 : 1.096480 C19 H20 : 1.098610 - - bond angles - - C14 C1 C2 : 122.940254 C19 C1 C2 : 117.997930 - C19 C1 C14 : 119.061816 C3 C2 C1 : 120.708281 - H6 C2 C1 : 119.966476 H6 C2 C3 : 119.325243 - C4 C3 C2 : 121.293789 H7 C3 C2 : 119.474063 - H7 C3 C4 : 119.232148 C5 C4 C3 : 117.997930 - C9 C4 C3 : 119.061816 C9 C4 C5 : 122.940254 - H8 C5 C4 : 119.966476 C19 C5 C4 : 120.708281 - C19 C5 H8 : 119.325243 C10 C9 C4 : 126.675178 - H12 C9 C4 : 114.280547 H12 C9 C10 : 119.044275 - H11 C10 C9 : 122.350776 H13 C10 C9 : 121.293354 - H13 C10 H11 : 116.355870 H15 C14 C1 : 114.280547 - C16 C14 C1 : 126.675178 C16 C14 H15 : 119.044275 - H17 C16 C14 : 122.350776 H18 C16 C14 : 121.293354 - H18 C16 H17 : 116.355870 C5 C19 C1 : 121.293789 - H20 C19 C1 : 119.232148 H20 C19 C5 : 119.474063 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 179.999999 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 179.999999 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 179.999999 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 179.999999 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.698828722 hartrees - ------------------------------------------------- - / end of geometry optimization iteration 2 / - ------------------------------------------------- - - end of program geopt - - - start of program onee - smallest eigenvalue of S: 1.819E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 2430 2430 0 0 0 2430 0 0 - grid # 2 756 756 0 0 0 756 0 0 - grid # 3 3001 3001 0 0 0 3001 0 0 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 0 0 0 0 0 2430 2430 2430 - grid # 2 0 0 0 0 0 756 756 756 - grid # 3 0 0 0 0 0 3001 3001 3001 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 2430 2430 2430 2430 24300 - grid # 2 756 756 756 756 7560 - grid # 3 3001 3001 3001 3001 30010 - - end of program grid - - - start of program scfa - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30815578156 6.8E-05 1.3E-03 -etot 2 Y Y 0 N -382.30821749966 6.2E-05 3.2E-05 7.7E-04 -etot 3 Y Y 0 N -382.30821972832 2.2E-06 1.3E-05 7.3E-04 -etot 4 Y Y 0 N -382.30822561124 5.9E-06 3.2E-06 1.4E-04 -etot 5 Y N 0 N -382.30822569586 8.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.69882872198 - (E) Total one-electron terms..... -1400.17579947292 - (I) Total two-electron terms..... 572.16874505508 - (J) Coulomb.................... 630.00916890875 - (K) Exchange+Correlation....... -57.84042385366 - (L) Electronic energy............ -828.00705441784 (E+I) - (N) Total energy................. -382.30822569586 (A+L) - - SCFE: SCF energy: DFT -382.30822569586 hartrees iterations: 5 - - - HOMO energy: -0.15317 - LUMO energy: 0.03772 - - Orbital energies/symmetry label: - -10.02022 Bu -10.02018 Ag -10.00791 Bu -10.00791 Ag - -10.00688 Bu -10.00688 Ag -10.00618 Bu -10.00604 Ag - -9.99222 Bu -9.99222 Ag -0.80901 Ag -0.75365 Bu - -0.71784 Ag -0.69966 Bu -0.66738 Bu -0.58834 Ag - -0.55889 Ag -0.53125 Bu -0.51009 Ag -0.45707 Ag - -0.43914 Bu -0.41089 Bu -0.39785 Bu -0.39620 Ag - -0.37413 Bu -0.35103 Bu -0.34706 Ag -0.32410 Au - -0.31084 Bu -0.29261 Ag -0.28765 Ag -0.26326 Bg - -0.21241 Au -0.19488 Bg -0.15317 Bg 0.03772 Au - 0.08980 Au 0.11085 Bg 0.18207 Au 0.27183 Bg - 0.33180 Ag 0.34081 Bu 0.37860 Bu 0.38140 Ag - 0.41090 Ag 0.41139 Bu 0.42626 Bu 0.43834 Ag - 0.45245 Bu 0.47739 Ag 0.52570 Ag 0.54561 Bu - 0.57592 Ag 0.59802 Bu 0.62447 Bu 0.63938 Ag - 0.68210 Ag 0.71754 Bu 0.77868 Ag 0.79313 Bu - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.143366E-04 1.357963E-03 0.000000E+00 - 2 C2 -2.048592E-03 -2.034032E-04 0.000000E+00 - 3 C3 6.614021E-04 1.540866E-03 0.000000E+00 - 4 C4 -9.143366E-04 -1.357963E-03 0.000000E+00 - 5 C5 2.048592E-03 2.034032E-04 0.000000E+00 - 6 H6 2.651915E-04 1.638494E-04 0.000000E+00 - 7 H7 -4.549026E-04 -2.520612E-05 0.000000E+00 - 8 H8 -2.651915E-04 -1.638494E-04 0.000000E+00 - 9 C9 1.599291E-03 -8.617977E-04 0.000000E+00 - 10 C10 -1.040684E-04 4.815653E-04 0.000000E+00 - 11 H11 -6.419177E-04 2.740369E-05 0.000000E+00 - 12 H12 -2.524949E-04 1.309704E-04 0.000000E+00 - 13 H13 1.020483E-04 2.828123E-04 0.000000E+00 - 14 C14 -1.599291E-03 8.617977E-04 0.000000E+00 - 15 H15 2.524949E-04 -1.309704E-04 0.000000E+00 - 16 C16 1.040684E-04 -4.815653E-04 0.000000E+00 - 17 H17 6.419177E-04 -2.740369E-05 0.000000E+00 - 18 H18 -1.020483E-04 -2.828123E-04 0.000000E+00 - 19 C19 -6.614021E-04 -1.540866E-03 0.000000E+00 - 20 H20 4.549026E-04 2.520612E-05 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program geopt 3 - - geometry optimization step 3 - - - energy change: -5.4396E-04 . ( 5.0000E-05 ) - gradient maximum: 1.3838E-03 . ( 4.5000E-04 ) - gradient rms: 5.6272E-04 . ( 3.0000E-04 ) - step size: 0.01292 trust radius: 0.30000 - displacement maximum: 4.5102E-03 . ( 1.8000E-03 ) - displacement rms: 1.6681E-03 . ( 1.2000E-03 ) - predicted energy change: -2.5486E-05 geom step: 1.2921E-02 full step: 1.2921E-02 - molecular structure not yet converged... - - center of mass moved by: - x: 6.6147E-18 y: -5.4624E-17 z: 0.0000E+00 - - new geometry: - angstroms - atom x y z - C1 1.2666162606 0.6759072647 0.0000000000 - C2 1.1955973019 -0.7436152162 0.0000000000 - C3 -0.0431327019 -1.4015648539 0.0000000000 - C4 -1.2666162606 -0.6759072647 0.0000000000 - C5 -1.1955973019 0.7436152162 0.0000000000 - H6 2.1196016286 -1.3362531713 0.0000000000 - H7 -0.0742280913 -2.4998273708 0.0000000000 - H8 -2.1196016286 1.3362531713 0.0000000000 - C9 -2.5617164427 -1.4287336955 0.0000000000 - C10 -3.7971269219 -0.8982622395 0.0000000000 - H11 -3.9755912026 0.1831438664 0.0000000000 - H12 -2.4509711377 -2.5236773505 0.0000000000 - H13 -4.6892485169 -1.5355691554 0.0000000000 - C14 2.5617164427 1.4287336955 0.0000000000 - H15 2.4509711377 2.5236773505 0.0000000000 - C16 3.7971269219 0.8982622395 0.0000000000 - H17 3.9755912026 -0.1831438664 0.0000000000 - H18 4.6892485169 1.5355691554 0.0000000000 - C19 0.0431327019 1.4015648539 0.0000000000 - H20 0.0742280913 2.4998273708 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421298 C1 C14 : 1.498009 - C1 C19 : 1.422495 C2 C3 : 1.402622 - C2 H6 : 1.097727 C3 C4 : 1.422495 - C3 H7 : 1.098703 C4 C5 : 1.421298 - C4 C9 : 1.498009 C5 H8 : 1.097727 - C5 C19 : 1.402622 C9 C10 : 1.344485 - C9 H12 : 1.100530 C10 H11 : 1.096033 - C10 H13 : 1.096376 C14 H15 : 1.100530 - C14 C16 : 1.344485 C16 H17 : 1.096033 - C16 H18 : 1.096376 C19 H20 : 1.098703 - - bond angles - - C14 C1 C2 : 123.033061 C19 C1 C2 : 117.808379 - C19 C1 C14 : 119.158561 C3 C2 C1 : 120.839071 - H6 C2 C1 : 119.811173 H6 C2 C3 : 119.349756 - C4 C3 C2 : 121.352551 H7 C3 C2 : 119.596738 - H7 C3 C4 : 119.050712 C5 C4 C3 : 117.808379 - C9 C4 C3 : 119.158561 C9 C4 C5 : 123.033061 - H8 C5 C4 : 119.811173 C19 C5 C4 : 120.839071 - C19 C5 H8 : 119.349756 C10 C9 C4 : 126.592924 - H12 C9 C4 : 114.393534 H12 C9 C10 : 119.013541 - H11 C10 C9 : 122.609195 H13 C10 C9 : 121.220894 - H13 C10 H11 : 116.169911 H15 C14 C1 : 114.393534 - C16 C14 C1 : 126.592924 C16 C14 H15 : 119.013541 - H17 C16 C14 : 122.609195 H18 C16 C14 : 121.220894 - H18 C16 H17 : 116.169911 C5 C19 C1 : 121.352551 - H20 C19 C1 : 119.050712 H20 C19 C5 : 119.596738 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000001 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 179.999999 - C2 C1 C14 H15 : 179.999999 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 179.999999 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 179.999999 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.832439257 hartrees - ------------------------------------------------- - / end of geometry optimization iteration 3 / - ------------------------------------------------- - - end of program geopt - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 2430 2430 0 0 0 2430 0 0 - grid # 2 756 756 0 0 0 756 0 0 - grid # 3 3001 3001 0 0 0 3001 0 0 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 0 0 0 0 0 2430 2430 2430 - grid # 2 0 0 0 0 0 756 756 756 - grid # 3 0 0 0 0 0 3001 3001 3001 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 2430 2430 2430 2430 24300 - grid # 2 756 756 756 756 7560 - grid # 3 3001 3001 3001 3001 30010 - - end of program grid - - - start of program scfa - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30825290488 1.6E-05 2.5E-04 -etot 2 Y Y 0 N -382.30825663423 3.7E-06 6.6E-06 1.3E-04 -etot 3 Y Y 0 N -382.30825671692 8.3E-08 2.8E-06 1.4E-04 -etot 4 Y N 0 N -382.30825699042 2.7E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.83243925738 - (E) Total one-electron terms..... -1400.43748260805 - (I) Total two-electron terms..... 572.29678636025 - (J) Coulomb.................... 630.13918205777 - (K) Exchange+Correlation....... -57.84239569752 - (L) Electronic energy............ -828.14069624780 (E+I) - (N) Total energy................. -382.30825699042 (A+L) - - SCFE: SCF energy: DFT -382.30825699042 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03746 - - Orbital energies/symmetry label: - -10.02023 Bu -10.02018 Ag -10.00808 Bu -10.00808 Ag - -10.00678 Bu -10.00678 Ag -10.00607 Bu -10.00593 Ag - -9.99229 Bu -9.99229 Ag -0.80940 Ag -0.75387 Bu - -0.71785 Ag -0.69970 Bu -0.66744 Bu -0.58863 Ag - -0.55886 Ag -0.53160 Bu -0.51014 Ag -0.45733 Ag - -0.43927 Bu -0.41060 Bu -0.39791 Bu -0.39602 Ag - -0.37393 Bu -0.35110 Bu -0.34727 Ag -0.32441 Au - -0.31121 Bu -0.29272 Ag -0.28749 Ag -0.26345 Bg - -0.21236 Au -0.19497 Bg -0.15308 Bg 0.03746 Au - 0.09024 Au 0.11058 Bg 0.18212 Au 0.27238 Bg - 0.33211 Ag 0.34074 Bu 0.37916 Bu 0.38141 Ag - 0.41083 Ag 0.41176 Bu 0.42663 Bu 0.43934 Ag - 0.45256 Bu 0.47799 Ag 0.52616 Ag 0.54566 Bu - 0.57580 Ag 0.59911 Bu 0.62470 Bu 0.63948 Ag - 0.68238 Ag 0.71700 Bu 0.77926 Ag 0.79420 Bu - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 3.112655E-04 1.335989E-04 0.000000E+00 - 2 C2 -7.646277E-05 -2.452016E-04 0.000000E+00 - 3 C3 3.524762E-04 4.220991E-05 0.000000E+00 - 4 C4 -3.112655E-04 -1.335989E-04 0.000000E+00 - 5 C5 7.646277E-05 2.452016E-04 0.000000E+00 - 6 H6 -8.247378E-06 7.352331E-05 0.000000E+00 - 7 H7 -2.030408E-05 1.418848E-05 0.000000E+00 - 8 H8 8.247378E-06 -7.352331E-05 0.000000E+00 - 9 C9 -5.821243E-05 -2.036775E-05 0.000000E+00 - 10 C10 1.962005E-04 -1.278575E-04 0.000000E+00 - 11 H11 -9.668235E-05 -5.250788E-05 0.000000E+00 - 12 H12 -1.557798E-04 2.959505E-05 0.000000E+00 - 13 H13 3.573190E-05 9.165793E-05 0.000000E+00 - 14 C14 5.821243E-05 2.036775E-05 0.000000E+00 - 15 H15 1.557798E-04 -2.959505E-05 0.000000E+00 - 16 C16 -1.962005E-04 1.278575E-04 0.000000E+00 - 17 H17 9.668235E-05 5.250788E-05 0.000000E+00 - 18 H18 -3.573190E-05 -9.165793E-05 0.000000E+00 - 19 C19 -3.524762E-04 -4.220991E-05 0.000000E+00 - 20 H20 2.030408E-05 -1.418848E-05 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program geopt 4 - - geometry optimization step 4 - - - energy change: -3.1295E-05 * ( 5.0000E-05 ) - gradient maximum: 3.2658E-04 * ( 4.5000E-04 ) - gradient rms: 1.2436E-04 * ( 3.0000E-04 ) - step size: 0.00255 trust radius: 0.30000 - displacement maximum: 1.0119E-03 * ( 1.8000E-03 ) - displacement rms: 3.2958E-04 * ( 1.2000E-03 ) - predicted energy change: -1.0530E-06 geom step: 2.5529E-03 full step: 2.5529E-03 - - ******************************************************** - ** Geometry optimization complete ** - ******************************************************** - - center of mass moved by: - x: 0.0000E+00 y: 0.0000E+00 z: 0.0000E+00 - - final geometry: - angstroms - atom x y z - C1 1.2666162606 0.6759072647 0.0000000000 - C2 1.1955973019 -0.7436152162 0.0000000000 - C3 -0.0431327019 -1.4015648539 0.0000000000 - C4 -1.2666162606 -0.6759072647 0.0000000000 - C5 -1.1955973019 0.7436152162 0.0000000000 - H6 2.1196016286 -1.3362531713 0.0000000000 - H7 -0.0742280913 -2.4998273708 0.0000000000 - H8 -2.1196016286 1.3362531713 0.0000000000 - C9 -2.5617164427 -1.4287336955 0.0000000000 - C10 -3.7971269219 -0.8982622395 0.0000000000 - H11 -3.9755912026 0.1831438664 0.0000000000 - H12 -2.4509711377 -2.5236773505 0.0000000000 - H13 -4.6892485169 -1.5355691554 0.0000000000 - C14 2.5617164427 1.4287336955 0.0000000000 - H15 2.4509711377 2.5236773505 0.0000000000 - C16 3.7971269219 0.8982622395 0.0000000000 - H17 3.9755912026 -0.1831438664 0.0000000000 - H18 4.6892485169 1.5355691554 0.0000000000 - C19 0.0431327019 1.4015648539 0.0000000000 - H20 0.0742280913 2.4998273708 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421298 C1 C14 : 1.498009 - C1 C19 : 1.422495 C2 C3 : 1.402622 - C2 H6 : 1.097727 C3 C4 : 1.422495 - C3 H7 : 1.098703 C4 C5 : 1.421298 - C4 C9 : 1.498009 C5 H8 : 1.097727 - C5 C19 : 1.402622 C9 C10 : 1.344485 - C9 H12 : 1.100530 C10 H11 : 1.096033 - C10 H13 : 1.096376 C14 H15 : 1.100530 - C14 C16 : 1.344485 C16 H17 : 1.096033 - C16 H18 : 1.096376 C19 H20 : 1.098703 - - bond angles - - C14 C1 C2 : 123.033061 C19 C1 C2 : 117.808379 - C19 C1 C14 : 119.158561 C3 C2 C1 : 120.839071 - H6 C2 C1 : 119.811173 H6 C2 C3 : 119.349756 - C4 C3 C2 : 121.352551 H7 C3 C2 : 119.596738 - H7 C3 C4 : 119.050712 C5 C4 C3 : 117.808379 - C9 C4 C3 : 119.158561 C9 C4 C5 : 123.033061 - H8 C5 C4 : 119.811173 C19 C5 C4 : 120.839071 - C19 C5 H8 : 119.349756 C10 C9 C4 : 126.592924 - H12 C9 C4 : 114.393534 H12 C9 C10 : 119.013541 - H11 C10 C9 : 122.609195 H13 C10 C9 : 121.220894 - H13 C10 H11 : 116.169911 H15 C14 C1 : 114.393534 - C16 C14 C1 : 126.592924 C16 C14 H15 : 119.013541 - H17 C16 C14 : 122.609195 H18 C16 C14 : 121.220894 - H18 C16 H17 : 116.169911 C5 C19 C1 : 121.352551 - H20 C19 C1 : 119.050712 H20 C19 C5 : 119.596738 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000001 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 179.999999 - C2 C1 C14 H15 : 179.999999 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 179.999999 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 179.999999 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.832439257 hartrees - ------------------------------------------------- - / end of geometry optimization iteration 4 / - ------------------------------------------------- - - end of program geopt - - Total cpu seconds user: 197.840 user+sys: 208.620 - -Job dvb_gopt completed on a-gle at Fri May 26 12:46:15 2006 diff --git a/Jaguar/Jaguar4.2/dvb_ir.out b/Jaguar/Jaguar4.2/dvb_ir.out deleted file mode 100644 index c9e896e..0000000 --- a/Jaguar/Jaguar4.2/dvb_ir.out +++ /dev/null @@ -1,12886 +0,0 @@ -Job dvb_ir started on c-gle.ch.cam.ac.uk at Thu Apr 6 12:47:16 2006 - +--------------------------------------------------------------------+ - | Jaguar version 4.2, release 77 | - | | - | Copyright 1991-2000 Schrodinger, Inc. | - | All Rights Reserved. | - | | - | Use of this program should be acknowledged in publications as: | - | Jaguar 4.2, Schrodinger, Inc., Portland, Oregon, 2000. | - +--------------------------------------------------------------------+ - - start of program pre - Job name: dvb_ir - Executables used: /usr/glea/schrodinger/jaguar-v42077/bin/Linux-x86 - Temporary files : /home/tmp/rsp25/dvb_ir - - Input file comments: - ../../Gaussian/basicGaussian03/dvb_sp.out - - entry_name: dvb_sp-1 - - basis set: sto-3g - net molecular charge: 0 - multiplicity: 1 - - number of basis functions.... 60 - no dealiasing set available for atom 1 - switch to all-analytic calculation - - Input geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - Molecular weight: 130.08 amu - - - Stoichiometry: C10H10 - Molecular Point Group: C2h - Molecule translated to center of mass - Molecule reoriented along symmetry axes - Point Group used: C2h - - Symmetrized geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - - Non-default options chosen: - SCF calculation type: DFT - DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - Forces will be computed, but geometry will not be optimized - Numerical 2nd derivatives will be computed - Vibrational frequencies and related properties will be computed - HF Initial guess: read from Jaguar .in file - J and K strips stored in core if nfb*nham < 1500 - - Non-default print settings: - 11= 2 - - end of program pre - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction read from .in file - reading wavefunction from input file - 45 orbitals read from .in file - virtual orbitals input are ignored - Largest Normalization error 4.884981308350690E-015 - RMS Normalization error 6.621640651171951E-016 - - Irreducible Total no No of occupied orbitals - representation orbitals Shell_1 Shell_2 ... - Ag 25 15 - Bg 5 3 - Au 5 2 - Bu 25 15 - ------------------------ - Orbital occupation/shell 1.000 - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 0 0 0 2430 2430 0 0 2430 - grid # 2 0 0 0 756 756 0 0 756 - grid # 3 0 0 0 3001 3001 0 0 3001 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 2430 2430 2430 0 2430 0 2430 0 - grid # 2 756 756 756 0 756 0 756 0 - grid # 3 3001 3001 3001 0 3001 0 3001 0 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 0 0 2430 2430 24300 - grid # 2 0 0 756 756 7560 - grid # 3 0 0 3001 3001 30010 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30825877195 3.1E-06 7.1E-05 -etot 2 Y N 0 N -382.30825878670 1.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1400.56857090318 - (I) Total two-electron terms..... 572.36096445397 - (J) Coulomb.................... 630.20460636257 - (K) Exchange+Correlation....... -57.84364190861 - (L) Electronic energy............ -828.20760644921 (E+I) - (N) Total energy................. -382.30825878670 (A+L) - - SCFE: SCF energy: DFT -382.30825878670 hartrees iterations: 2 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies/symmetry label: - -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag - -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag - -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu - -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag - -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag - -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag - -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au - -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg - -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au - 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg - 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag - 0.41096 Ag - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.713721E-05 -8.978473E-05 0.000000E+00 - 2 C2 -3.168275E-04 -2.482384E-04 0.000000E+00 - 3 C3 -2.037375E-04 1.967588E-05 0.000000E+00 - 4 C4 -8.713721E-05 8.978473E-05 0.000000E+00 - 5 C5 3.168275E-04 2.482384E-04 0.000000E+00 - 6 H6 -2.371886E-05 -7.204526E-06 0.000000E+00 - 7 H7 -4.192125E-05 -2.569320E-05 0.000000E+00 - 8 H8 2.371886E-05 7.204526E-06 0.000000E+00 - 9 C9 -6.321873E-05 1.255183E-04 0.000000E+00 - 10 C10 8.863975E-05 1.317469E-04 0.000000E+00 - 11 H11 -1.914010E-05 2.872911E-05 0.000000E+00 - 12 H12 -7.017962E-05 8.661469E-05 0.000000E+00 - 13 H13 -3.301216E-06 1.215225E-05 0.000000E+00 - 14 C14 6.321873E-05 -1.255183E-04 0.000000E+00 - 15 H15 7.017962E-05 -8.661469E-05 0.000000E+00 - 16 C16 -8.863975E-05 -1.317469E-04 0.000000E+00 - 17 H17 1.914010E-05 -2.872911E-05 0.000000E+00 - 18 H18 3.301216E-06 -1.215225E-05 0.000000E+00 - 19 C19 2.037375E-04 -1.967588E-05 0.000000E+00 - 20 H20 4.192125E-05 2.569320E-05 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction read from .in file - reading wavefunction from input file - 45 orbitals read from .in file - virtual orbitals input are ignored - Largest Normalization error 4.884981308350690E-015 - RMS Normalization error 6.621640651171951E-016 - - Irreducible Total no No of occupied orbitals - representation orbitals Shell_1 Shell_2 ... - Ag 25 15 - Bg 5 3 - Au 5 2 - Bu 25 15 - ------------------------ - Orbital occupation/shell 1.000 - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 0 0 0 2430 2430 0 0 2430 - grid # 2 0 0 0 756 756 0 0 756 - grid # 3 0 0 0 3001 3001 0 0 3001 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 2430 2430 2430 0 2430 0 2430 0 - grid # 2 756 756 756 0 756 0 756 0 - grid # 3 3001 3001 3001 0 3001 0 3001 0 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 0 0 2430 2430 24300 - grid # 2 0 0 756 756 7560 - grid # 3 0 0 3001 3001 30010 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30825877195 3.1E-06 7.1E-05 -etot 2 Y N 0 N -382.30825878670 1.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1400.56857090318 - (I) Total two-electron terms..... 572.36096445397 - (J) Coulomb.................... 630.20460636257 - (K) Exchange+Correlation....... -57.84364190861 - (L) Electronic energy............ -828.20760644921 (E+I) - (N) Total energy................. -382.30825878670 (A+L) - - SCFE: SCF energy: DFT -382.30825878670 hartrees iterations: 2 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies/symmetry label: - -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag - -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag - -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu - -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag - -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag - -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag - -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au - -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg - -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au - 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg - 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag - 0.41096 Ag - - end of program scfa - - - start of program nude - calculation at perturbed geometry 1 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.442198 - C3 H7 : 1.098662 C4 C5 : 1.396343 - C4 C9 : 1.503734 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 120.649400 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.721790 C5 C4 C3 : 118.119712 - C9 C4 C3 : 117.484519 C9 C4 C5 : 124.395768 - H8 C5 C4 : 119.390725 C19 C5 C4 : 121.230888 - C19 C5 H8 : 119.378387 C10 C9 C4 : 125.610636 - H12 C9 C4 : 115.416550 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 179.999999 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.961101187 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.804E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30706445221 1.3E-04 2.6E-03 -etot 2 Y Y 0 N -382.30730227412 2.4E-04 5.8E-05 1.2E-03 -etot 3 Y Y 0 N -382.30732252998 2.0E-05 2.4E-05 9.4E-04 -etot 4 Y Y 0 N -382.30733605095 1.4E-05 9.3E-06 2.7E-04 -etot 5 Y Y 0 N -382.30733681359 7.6E-07 4.2E-06 9.1E-05 -etot 6 N N 0 N -382.30733632651 -4.9E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.96110118653 - (E) Total one-electron terms..... -1400.69231735896 - (I) Total two-electron terms..... 572.42387984592 - (J) Coulomb.................... 630.26835657274 - (K) Exchange+Correlation....... -57.84447672682 - (L) Electronic energy............ -828.26843751304 (E+I) - (N) Total energy................. -382.30733632651 (A+L) - - SCFE: SCF energy: DFT -382.30733632651 hartrees iterations: 6 - - - HOMO energy: -0.15331 - LUMO energy: 0.03835 - - Orbital energies: - -10.02023 -10.02003 -10.00800 -10.00794 -10.00731 -10.00639 - -10.00629 -10.00539 -9.99217 -9.99191 -0.80984 -0.75386 - -0.71785 -0.69960 -0.66786 -0.58731 -0.56045 -0.53135 - -0.50968 -0.45758 -0.43891 -0.41056 -0.39944 -0.39570 - -0.37359 -0.35030 -0.34736 -0.32471 -0.31197 -0.29075 - -0.28869 -0.26333 -0.21234 -0.19512 -0.15331 0.03835 - 0.08998 0.11085 0.18209 0.27276 0.33195 0.34248 - 0.37378 0.38152 0.41051 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0196 Y= 0.0091 Z= 0.0000 Tot= 0.0216 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 4.223277E-03 8.087677E-04 4.268602E-10 - 2 C2 -3.439385E-03 3.579809E-03 1.941261E-10 - 3 C3 1.231502E-02 2.264767E-03 -6.299638E-11 - 4 C4 -3.725773E-02 1.393397E-03 -3.446745E-10 - 5 C5 1.767928E-02 -9.432272E-04 5.074259E-10 - 6 H6 -3.484160E-05 -1.878318E-04 -1.536525E-11 - 7 H7 6.517895E-04 1.143572E-03 6.271090E-12 - 8 H8 8.105124E-04 -6.577452E-04 3.362967E-10 - 9 C9 6.220253E-03 -1.351824E-03 -2.211012E-11 - 10 C10 -8.524381E-04 1.077117E-03 8.759264E-11 - 11 H11 -3.545329E-06 -4.646020E-05 1.871093E-10 - 12 H12 1.074877E-04 -1.489119E-03 1.199953E-10 - 13 H13 1.513644E-04 1.894518E-04 -6.765496E-11 - 14 C14 1.063950E-04 -1.199449E-04 5.136190E-10 - 15 H15 4.174441E-05 -8.211470E-05 8.044396E-11 - 16 C16 -7.909228E-05 -6.380996E-05 1.053200E-09 - 17 H17 -1.072429E-05 -2.662930E-05 -8.306889E-11 - 18 H18 8.365915E-06 -3.648652E-05 4.394831E-11 - 19 C19 -6.427107E-04 -5.553873E-03 4.113490E-11 - 20 H20 -2.502854E-05 9.527698E-05 2.515371E-10 - ----------- ------------- ------------- ------------- - total -3.001169E-05 -6.907168E-06 3.253691E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 2 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.402918 - C3 H7 : 1.098662 C4 C5 : 1.446023 - C4 C9 : 1.491925 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 122.077738 H7 C3 C2 : 119.628810 - H7 C3 C4 : 118.293452 C5 C4 C3 : 117.426262 - C9 C4 C3 : 120.886162 C9 C4 C5 : 121.687576 - H8 C5 C4 : 120.125613 C19 C5 C4 : 120.496000 - C19 C5 H8 : 119.378387 C10 C9 C4 : 127.583941 - H12 C9 C4 : 113.443246 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 179.999999 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.843863874 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30709975331 1.3E-04 2.6E-03 -etot 2 Y Y 0 N -382.30733661274 2.4E-04 5.6E-05 1.2E-03 -etot 3 Y Y 0 N -382.30735637128 2.0E-05 2.3E-05 9.9E-04 -etot 4 Y Y 0 N -382.30736881580 1.2E-05 9.1E-06 2.5E-04 -etot 5 Y Y 0 N -382.30736959431 7.8E-07 3.8E-06 1.0E-04 -etot 6 N N 0 N -382.30736899937 -5.9E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.84386387372 - (E) Total one-electron terms..... -1400.45052231458 - (I) Total two-electron terms..... 572.29928944150 - (J) Coulomb.................... 630.14274944876 - (K) Exchange+Correlation....... -57.84346000727 - (L) Electronic energy............ -828.15123287309 (E+I) - (N) Total energy................. -382.30736899937 (A+L) - - SCFE: SCF energy: DFT -382.30736899937 hartrees iterations: 6 - - - HOMO energy: -0.15280 - LUMO energy: 0.03645 - - Orbital energies: - -10.02035 -10.02020 -10.00833 -10.00822 -10.00719 -10.00649 - -10.00626 -10.00556 -9.99279 -9.99250 -0.80933 -0.75423 - -0.71813 -0.70005 -0.66716 -0.59000 -0.55755 -0.53193 - -0.51064 -0.45739 -0.43979 -0.41063 -0.39736 -0.39566 - -0.37430 -0.35255 -0.34683 -0.32444 -0.31064 -0.29550 - -0.28471 -0.26390 -0.21258 -0.19508 -0.15280 0.03645 - 0.09082 0.11039 0.18253 0.27253 0.33149 0.33907 - 0.38021 0.38486 0.40848 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0192 Y= -0.0080 Z= 0.0000 Tot= 0.0208 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -3.987543E-03 -9.765090E-04 2.076360E-10 - 2 C2 2.836364E-03 -4.093311E-03 7.276262E-10 - 3 C3 -1.376240E-02 -3.345216E-03 -2.549459E-10 - 4 C4 3.561661E-02 1.071142E-03 -8.055959E-10 - 5 C5 -1.468541E-02 4.863649E-04 4.634181E-10 - 6 H6 -3.076248E-05 1.629024E-04 1.206500E-10 - 7 H7 -8.199270E-04 -1.253203E-03 -8.026558E-11 - 8 H8 -6.558697E-04 6.699291E-04 1.696847E-10 - 9 C9 -6.344255E-03 1.589366E-03 -3.097321E-10 - 10 C10 9.706019E-04 -8.913294E-04 -1.329703E-10 - 11 H11 3.470926E-05 9.963188E-05 -8.311702E-11 - 12 H12 -2.323151E-04 1.713874E-03 1.661256E-10 - 13 H13 -1.749389E-04 -9.592214E-05 3.317651E-11 - 14 C14 8.469244E-05 -7.867972E-05 -8.720959E-10 - 15 H15 5.753337E-05 -8.866672E-05 1.208618E-12 - 16 C16 -7.091839E-05 -1.564671E-04 2.700380E-09 - 17 H17 -1.826102E-05 -2.812818E-05 8.456486E-11 - 18 H18 1.504915E-05 -5.381106E-05 1.390056E-10 - 19 C19 1.071167E-03 5.319931E-03 6.111343E-10 - 20 H20 1.029878E-04 -4.381791E-05 -1.802197E-10 - ----------- ------------- ------------- ------------- - total 7.119904E-06 8.081208E-06 2.705668E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 3 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.440309 - C3 H7 : 1.098662 C4 C5 : 1.430481 - C4 C9 : 1.471828 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 122.135084 H7 C3 C2 : 119.628810 - H7 C3 C4 : 118.236106 C5 C4 C3 : 116.012891 - C9 C4 C3 : 119.723080 C9 C4 C5 : 124.264029 - H8 C5 C4 : 118.769589 C19 C5 C4 : 121.852025 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.363513 - H12 C9 C4 : 114.663674 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.708129191 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.832E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30715519095 1.2E-04 1.7E-03 -etot 2 Y Y 0 N -382.30735345234 2.0E-04 4.8E-05 7.6E-04 -etot 3 Y Y 0 N -382.30736415023 1.1E-05 1.9E-05 6.8E-04 -etot 4 Y Y 0 N -382.30737446695 1.0E-05 5.9E-06 1.6E-04 -etot 5 Y Y 0 N -382.30737473736 2.7E-07 2.3E-06 7.8E-05 -etot 6 N N 0 N -382.30737440079 -3.4E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.70812919134 - (E) Total one-electron terms..... -1400.19070584558 - (I) Total two-electron terms..... 572.17520225344 - (J) Coulomb.................... 630.01646801253 - (K) Exchange+Correlation....... -57.84126575909 - (L) Electronic energy............ -828.01550359214 (E+I) - (N) Total energy................. -382.30737440079 (A+L) - - SCFE: SCF energy: DFT -382.30737440079 hartrees iterations: 6 - - - HOMO energy: -0.15125 - LUMO energy: 0.03470 - - Orbital energies: - -10.02022 -10.01998 -10.00958 -10.00809 -10.00636 -10.00636 - -10.00567 -10.00525 -9.99319 -9.99236 -0.80786 -0.75545 - -0.71866 -0.69843 -0.66669 -0.58991 -0.55832 -0.53260 - -0.50896 -0.45748 -0.44049 -0.41034 -0.39779 -0.39648 - -0.37235 -0.35042 -0.34760 -0.32346 -0.31263 -0.29438 - -0.28519 -0.26493 -0.21275 -0.19429 -0.15125 0.03470 - 0.09125 0.10990 0.18340 0.27180 0.33508 0.33978 - 0.38067 0.38468 0.40906 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0010 Y= 0.0226 Z= 0.0000 Tot= 0.0227 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.781561E-04 -6.128413E-04 1.421870E-10 - 2 C2 6.476155E-05 2.532273E-03 -2.906448E-10 - 3 C3 6.261991E-03 1.041688E-02 1.537885E-10 - 4 C4 6.988522E-04 -3.585265E-02 -3.366229E-10 - 5 C5 -4.286732E-03 7.882187E-03 6.220795E-10 - 6 H6 -1.320029E-04 1.709192E-04 -2.453247E-11 - 7 H7 -6.805427E-04 -5.073251E-04 5.530676E-11 - 8 H8 1.188331E-03 -6.118057E-04 2.046516E-10 - 9 C9 -3.329049E-03 1.279978E-02 5.056369E-10 - 10 C10 6.858386E-04 2.686266E-03 -5.452067E-10 - 11 H11 -5.784270E-05 -6.253752E-05 1.195132E-10 - 12 H12 1.171925E-04 3.981182E-04 5.721020E-10 - 13 H13 5.890039E-05 4.822546E-05 -4.687883E-11 - 14 C14 1.621026E-04 2.117019E-04 7.201918E-10 - 15 H15 5.397820E-05 -9.399331E-05 1.229160E-10 - 16 C16 -1.694112E-04 -2.055867E-04 1.445787E-09 - 17 H17 -2.142512E-05 -2.469602E-05 1.805428E-10 - 18 H18 9.523987E-06 -5.261833E-05 1.277447E-11 - 19 C19 -1.676047E-03 6.005739E-04 1.002685E-09 - 20 H20 4.272640E-05 2.822211E-04 -2.121327E-10 - ----------- ------------- ------------- ------------- - total -3.069842E-05 5.095407E-06 4.404143E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 4 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.404857 - C3 H7 : 1.098662 C4 C5 : 1.412261 - C4 C9 : 1.523410 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 120.552613 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.818577 C5 C4 C3 : 119.598206 - C9 C4 C3 : 118.592597 C9 C4 C5 : 121.809196 - H8 C5 C4 : 120.772433 C19 C5 C4 : 119.849181 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.815501 - H12 C9 C4 : 114.211685 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000001 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.101906465 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.793E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30716297997 1.2E-04 1.6E-03 -etot 2 Y Y 0 N -382.30735968640 2.0E-04 5.0E-05 9.1E-04 -etot 3 Y Y 0 N -382.30736909640 9.4E-06 2.0E-05 8.2E-04 -etot 4 Y Y 0 N -382.30738118237 1.2E-05 5.9E-06 1.8E-04 -etot 5 Y Y 0 N -382.30738149285 3.1E-07 2.2E-06 7.6E-05 -etot 6 N N 0 N -382.30738188889 4.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.10190646510 - (E) Total one-electron terms..... -1400.96180303782 - (I) Total two-electron terms..... 572.55251468383 - (J) Coulomb.................... 630.39907027524 - (K) Exchange+Correlation....... -57.84655559141 - (L) Electronic energy............ -828.40928835399 (E+I) - (N) Total energy................. -382.30738188889 (A+L) - - SCFE: SCF energy: DFT -382.30738188889 hartrees iterations: 6 - - - HOMO energy: -0.15481 - LUMO energy: 0.04000 - - Orbital energies: - -10.02046 -10.02018 -10.00815 -10.00734 -10.00731 -10.00665 - -10.00656 -10.00628 -9.99230 -9.99138 -0.81137 -0.75282 - -0.71713 -0.70124 -0.66826 -0.58773 -0.55945 -0.53066 - -0.51138 -0.45756 -0.43823 -0.41099 -0.39819 -0.39564 - -0.37575 -0.35186 -0.34682 -0.32573 -0.31026 -0.29323 - -0.28671 -0.26239 -0.21206 -0.19586 -0.15481 0.04000 - 0.08945 0.11142 0.18117 0.27334 0.32674 0.34102 - 0.37494 0.38207 0.41174 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0012 Y= -0.0257 Z= 0.0000 Tot= 0.0257 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -7.950857E-04 3.433543E-04 3.347138E-10 - 2 C2 -7.136860E-04 -3.152496E-03 -4.040697E-11 - 3 C3 -7.731315E-03 -1.100531E-02 -5.647242E-10 - 4 C4 4.092399E-04 3.486378E-02 -4.945021E-10 - 5 C5 5.073238E-03 -7.337494E-03 1.968498E-10 - 6 H6 6.862126E-05 -2.059624E-04 -1.362242E-10 - 7 H7 6.046399E-04 4.619640E-04 -1.543588E-10 - 8 H8 -1.113179E-03 6.411932E-04 1.377021E-10 - 9 C9 2.604343E-03 -1.086061E-02 4.913801E-11 - 10 C10 -4.677397E-04 -2.247224E-03 -4.061520E-10 - 11 H11 8.383936E-05 1.102092E-04 2.731806E-10 - 12 H12 -2.338262E-04 -2.095960E-04 1.735208E-10 - 13 H13 -7.386204E-05 4.962871E-05 1.544487E-10 - 14 C14 2.500830E-05 -3.915929E-04 -2.059751E-09 - 15 H15 4.579055E-05 -7.680291E-05 9.765210E-11 - 16 C16 1.483924E-05 -2.579172E-05 1.134771E-09 - 17 H17 -6.093408E-06 -2.962820E-05 1.235883E-10 - 18 H18 1.381936E-05 -3.536560E-05 -3.057745E-10 - 19 C19 2.132001E-03 -6.674369E-04 3.778083E-10 - 20 H20 4.205743E-05 -2.355890E-04 1.979504E-11 - ----------- ------------- ------------- ------------- - total -1.735075E-05 -1.076719E-05 -1.088726E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 5 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422693 - C3 H7 : 1.098662 C4 C5 : 1.421400 - C4 C9 : 1.497841 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.347671 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.011985 C5 C4 C3 : 117.756401 - C9 C4 C3 : 119.139517 C9 C4 C5 : 123.004402 - H8 C5 C4 : 119.758914 C19 C5 C4 : 120.851091 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.586761 - H12 C9 C4 : 114.429726 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : -1.247802 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 1.242424 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 2.415799 C2 C3 C4 C9 : 178.895821 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 178.843921 C3 C4 C5 C19 : -2.403194 - C3 C4 C9 C10 :-178.966645 C3 C4 C9 H12 : 2.244615 - C4 C3 C2 H6 : 178.752198 C4 C5 C19 H20 :-178.757576 - C4 C9 C10 H11 : 1.260584 C4 C9 C10 H13 :-178.739416 - C5 C4 C3 H7 :-178.824480 C5 C4 C9 C10 : -2.681253 - C5 C4 C9 H12 : 178.530007 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : -2.344458 - H8 C5 C4 C9 : 2.510194 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 :-178.736921 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.890545305 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30775965886 1.6E-04 2.5E-03 -etot 2 Y Y 0 N -382.30804788166 2.9E-04 3.3E-05 4.2E-04 -etot 3 Y Y 0 N -382.30806028445 1.2E-05 7.6E-06 1.9E-04 -etot 4 Y Y 0 N -382.30806107818 7.9E-07 1.9E-06 5.3E-05 -etot 5 Y N 0 N -382.30806116135 8.3E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89054530519 - (E) Total one-electron terms..... -1400.55022898823 - (I) Total two-electron terms..... 572.35162252170 - (J) Coulomb.................... 630.19504992377 - (K) Exchange+Correlation....... -57.84342740207 - (L) Electronic energy............ -828.19860646654 (E+I) - (N) Total energy................. -382.30806116135 (A+L) - - SCFE: SCF energy: DFT -382.30806116135 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03736 - - Orbital energies: - -10.02023 -10.02014 -10.00814 -10.00810 -10.00680 -10.00679 - -10.00606 -10.00593 -9.99232 -9.99226 -0.80950 -0.75396 - -0.71795 -0.69978 -0.66749 -0.58868 -0.55890 -0.53165 - -0.51016 -0.45744 -0.43934 -0.41060 -0.39793 -0.39606 - -0.37397 -0.35113 -0.34729 -0.32448 -0.31124 -0.29278 - -0.28746 -0.26351 -0.21242 -0.19503 -0.15308 0.03736 - 0.09033 0.11060 0.18208 0.27232 0.33224 0.34073 - 0.37935 0.38146 0.41097 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0001 Y= -0.0018 Z= 0.0034 Tot= 0.0039 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.023427E-04 -1.067109E-04 4.438778E-04 - 2 C2 -3.022925E-04 -2.525711E-04 -3.487686E-04 - 3 C3 -1.024275E-04 1.124679E-04 3.335872E-03 - 4 C4 -9.622773E-05 6.154556E-05 -7.915555E-03 - 5 C5 1.831897E-04 2.811785E-04 3.375228E-03 - 6 H6 -3.302031E-05 -1.750243E-05 -4.403790E-04 - 7 H7 -4.759368E-05 -2.829966E-05 -1.197132E-04 - 8 H8 4.357790E-05 1.767530E-05 -1.354445E-04 - 9 C9 -8.217472E-05 3.684295E-05 3.165414E-03 - 10 C10 7.580024E-05 1.207588E-04 -2.740002E-04 - 11 H11 1.708003E-05 2.716128E-05 4.090696E-04 - 12 H12 -5.279517E-05 9.035038E-05 -1.174246E-04 - 13 H13 -1.135861E-05 4.977666E-05 -6.433895E-04 - 14 C14 9.755264E-05 -9.854559E-05 4.835241E-05 - 15 H15 4.902253E-05 -8.630158E-05 -5.020440E-06 - 16 C16 -7.579721E-05 -1.135890E-04 1.987027E-06 - 17 H17 -1.567630E-05 -2.639674E-05 3.999600E-06 - 18 H18 1.267816E-05 -4.665843E-05 -7.519665E-06 - 19 C19 1.984065E-04 -4.687213E-05 -3.450172E-04 - 20 H20 3.974287E-05 2.491899E-05 -4.384766E-04 - ----------- ------------- ------------- ------------- - total 2.949850E-08 -7.711560E-07 -6.907876E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 6 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422693 - C3 H7 : 1.098662 C4 C5 : 1.421400 - C4 C9 : 1.497841 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.347671 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.011985 C5 C4 C3 : 117.756401 - C9 C4 C3 : 119.139517 C9 C4 C5 : 123.004402 - H8 C5 C4 : 119.758914 C19 C5 C4 : 120.851091 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.586761 - H12 C9 C4 : 114.429726 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 1.247802 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : -1.242424 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : -2.415799 C2 C3 C4 C9 :-178.895821 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 :-178.843921 C3 C4 C5 C19 : 2.403194 - C3 C4 C9 C10 : 178.966645 C3 C4 C9 H12 : -2.244615 - C4 C3 C2 H6 :-178.752198 C4 C5 C19 H20 : 178.757576 - C4 C9 C10 H11 : -1.260584 C4 C9 C10 H13 : 178.739416 - C5 C4 C3 H7 : 178.824480 C5 C4 C9 C10 : 2.681253 - C5 C4 C9 H12 :-178.530007 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 2.344458 - H8 C5 C4 C9 : -2.510194 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 178.736921 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.890545305 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30775965945 1.6E-04 2.5E-03 -etot 2 Y Y 0 N -382.30804788224 2.9E-04 3.3E-05 4.2E-04 -etot 3 Y Y 0 N -382.30806028500 1.2E-05 7.6E-06 1.9E-04 -etot 4 Y Y 0 N -382.30806107873 7.9E-07 1.9E-06 5.3E-05 -etot 5 Y N 0 N -382.30806116190 8.3E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89054530519 - (E) Total one-electron terms..... -1400.55022899074 - (I) Total two-electron terms..... 572.35162252365 - (J) Coulomb.................... 630.19504992594 - (K) Exchange+Correlation....... -57.84342740229 - (L) Electronic energy............ -828.19860646709 (E+I) - (N) Total energy................. -382.30806116190 (A+L) - - SCFE: SCF energy: DFT -382.30806116190 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03736 - - Orbital energies: - -10.02023 -10.02014 -10.00814 -10.00810 -10.00680 -10.00679 - -10.00606 -10.00593 -9.99232 -9.99226 -0.80950 -0.75396 - -0.71795 -0.69978 -0.66749 -0.58868 -0.55890 -0.53165 - -0.51016 -0.45744 -0.43934 -0.41060 -0.39793 -0.39606 - -0.37397 -0.35113 -0.34729 -0.32448 -0.31124 -0.29278 - -0.28746 -0.26351 -0.21242 -0.19503 -0.15308 0.03736 - 0.09033 0.11060 0.18208 0.27232 0.33224 0.34073 - 0.37935 0.38146 0.41097 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0001 Y= -0.0018 Z= -0.0034 Tot= 0.0039 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.023425E-04 -1.067118E-04 -4.438778E-04 - 2 C2 -3.022924E-04 -2.525702E-04 3.487692E-04 - 3 C3 -1.024270E-04 1.124693E-04 -3.335873E-03 - 4 C4 -9.622761E-05 6.154549E-05 7.915555E-03 - 5 C5 1.831885E-04 2.811801E-04 -3.375227E-03 - 6 H6 -3.302096E-05 -1.750283E-05 4.403792E-04 - 7 H7 -4.759327E-05 -2.829965E-05 1.197131E-04 - 8 H8 4.357790E-05 1.767514E-05 1.354450E-04 - 9 C9 -8.217332E-05 3.684322E-05 -3.165415E-03 - 10 C10 7.580082E-05 1.207574E-04 2.740007E-04 - 11 H11 1.708074E-05 2.716132E-05 -4.090697E-04 - 12 H12 -5.279504E-05 9.035027E-05 1.174244E-04 - 13 H13 -1.135886E-05 4.977693E-05 6.433898E-04 - 14 C14 9.755228E-05 -9.854574E-05 -4.835811E-05 - 15 H15 4.902274E-05 -8.630158E-05 5.020810E-06 - 16 C16 -7.579664E-05 -1.135888E-04 -1.984822E-06 - 17 H17 -1.567651E-05 -2.639632E-05 -3.999304E-06 - 18 H18 1.267777E-05 -4.665851E-05 7.519875E-06 - 19 C19 1.984063E-04 -4.687279E-05 3.450182E-04 - 20 H20 3.974285E-05 2.491895E-05 4.384767E-04 - ----------- ------------- ------------- ------------- - total 3.075000E-08 -7.701680E-07 6.907280E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 7 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.446023 - C4 C9 : 1.497607 C5 H8 : 1.077513 - C5 C19 : 1.397497 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 118.150291 - C9 C4 C3 : 119.171590 C9 C4 C5 : 122.678118 - H8 C5 C4 : 119.219477 C19 C5 C4 : 119.430067 - C19 C5 H8 : 121.350455 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 122.419641 - H20 C19 C1 : 119.017482 H20 C19 C5 : 118.562877 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000001 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 179.999999 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 179.999999 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.530041366 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.826E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30713849269 1.1E-04 1.3E-03 -etot 2 Y Y 0 N -382.30729433086 1.6E-04 4.2E-05 6.3E-04 -etot 3 Y Y 0 N -382.30730314613 8.8E-06 1.8E-05 5.5E-04 -etot 4 Y Y 0 N -382.30731106145 7.9E-06 6.4E-06 1.3E-04 -etot 5 Y Y 0 N -382.30731154311 4.8E-07 3.0E-06 7.4E-05 -etot 6 N N 0 N -382.30730989115 -1.7E-06 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.53004136645 - (E) Total one-electron terms..... -1399.83428486194 - (I) Total two-electron terms..... 571.99693360434 - (J) Coulomb.................... 629.83731539937 - (K) Exchange+Correlation....... -57.84038179503 - (L) Electronic energy............ -827.83735125760 (E+I) - (N) Total energy................. -382.30730989115 (A+L) - - SCFE: SCF energy: DFT -382.30730989115 hartrees iterations: 6 - - - HOMO energy: -0.15177 - LUMO energy: 0.03616 - - Orbital energies: - -10.02039 -10.01970 -10.00818 -10.00791 -10.00703 -10.00678 - -10.00611 -10.00595 -9.99236 -9.99222 -0.80805 -0.75321 - -0.71786 -0.70081 -0.66633 -0.58958 -0.55774 -0.53143 - -0.51105 -0.45723 -0.43926 -0.41289 -0.39716 -0.39575 - -0.37552 -0.35123 -0.34665 -0.32333 -0.31055 -0.29541 - -0.28543 -0.26282 -0.21245 -0.19593 -0.15177 0.03616 - 0.09096 0.11068 0.18139 0.27070 0.33369 0.33990 - 0.38064 0.38628 0.41015 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0063 Y= 0.0142 Z= 0.0000 Tot= 0.0155 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -2.984476E-03 2.857607E-04 2.441378E-10 - 2 C2 1.343425E-03 -2.323284E-03 -2.185690E-10 - 3 C3 2.625889E-03 2.768386E-03 1.178436E-09 - 4 C4 1.492432E-02 -4.045996E-03 3.422408E-10 - 5 C5 -3.808357E-02 -4.283042E-03 1.368005E-10 - 6 H6 -5.431985E-05 -6.104898E-05 1.082435E-10 - 7 H7 2.522266E-05 9.339444E-05 -9.453725E-11 - 8 H8 1.386453E-02 9.105319E-03 2.879892E-10 - 9 C9 -1.055147E-04 -9.765165E-04 3.027924E-10 - 10 C10 3.232137E-04 4.314557E-04 -6.232518E-10 - 11 H11 -1.362870E-05 8.331300E-05 1.810035E-10 - 12 H12 -8.947747E-05 1.693713E-04 -8.569384E-11 - 13 H13 1.548293E-05 5.355913E-05 4.453326E-11 - 14 C14 3.297499E-04 2.166707E-04 1.837562E-10 - 15 H15 5.949558E-05 -7.862155E-05 8.087416E-11 - 16 C16 -1.733639E-04 -1.590908E-04 1.437653E-09 - 17 H17 -5.023341E-06 -3.296755E-05 -3.417482E-11 - 18 H18 2.445660E-05 -2.339120E-05 -7.583582E-11 - 19 C19 7.918220E-03 4.578298E-04 3.487288E-10 - 20 H20 9.520919E-07 -1.671934E-03 7.057103E-11 - ----------- ------------- ------------- ------------- - total -5.442076E-05 9.166869E-06 3.815698E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 8 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.396343 - C4 C9 : 1.497607 C5 H8 : 1.117990 - C5 C19 : 1.407333 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.415404 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.413006 - H8 C5 C4 : 120.264052 C19 C5 C4 : 122.289370 - C19 C5 H8 : 117.446579 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 120.295227 - H20 C19 C1 : 119.017482 H20 C19 C5 : 120.687292 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 179.999999 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.274358414 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.796E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30708893094 1.1E-04 1.3E-03 -etot 2 Y Y 0 N -382.30724649759 1.6E-04 4.2E-05 6.3E-04 -etot 3 Y Y 0 N -382.30725825804 1.2E-05 1.8E-05 5.2E-04 -etot 4 Y Y 0 N -382.30726459195 6.3E-06 6.4E-06 1.3E-04 -etot 5 Y Y 0 N -382.30726483735 2.5E-07 2.9E-06 9.9E-05 -etot 6 N N 0 N -382.30726657076 1.7E-06 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.27435841404 - (E) Total one-electron terms..... -1401.30662525703 - (I) Total two-electron terms..... 572.72500027224 - (J) Coulomb.................... 630.57230620633 - (K) Exchange+Correlation....... -57.84730593409 - (L) Electronic energy............ -828.58162498479 (E+I) - (N) Total energy................. -382.30726657076 (A+L) - - SCFE: SCF energy: DFT -382.30726657076 hartrees iterations: 6 - - - HOMO energy: -0.15442 - LUMO energy: 0.03864 - - Orbital energies: - -10.02069 -10.01999 -10.00833 -10.00804 -10.00700 -10.00662 - -10.00595 -10.00576 -9.99244 -9.99233 -0.81114 -0.75482 - -0.71808 -0.69873 -0.66881 -0.58785 -0.56028 -0.53202 - -0.50915 -0.45772 -0.43943 -0.40884 -0.39972 -0.39542 - -0.37205 -0.35118 -0.34788 -0.32582 -0.31202 -0.29068 - -0.28827 -0.26433 -0.21246 -0.19418 -0.15442 0.03864 - 0.08974 0.11053 0.18310 0.27448 0.32961 0.34115 - 0.37338 0.38096 0.41074 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0050 Y= -0.0143 Z= 0.0000 Tot= 0.0152 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 3.267456E-03 -4.828316E-04 4.122199E-10 - 2 C2 -1.982360E-03 1.888133E-03 -2.039960E-10 - 3 C3 -3.221823E-03 -2.794155E-03 2.573885E-10 - 4 C4 -1.745530E-02 5.357004E-03 4.445015E-10 - 5 C5 4.023769E-02 2.219485E-03 -8.870537E-10 - 6 H6 -1.166599E-05 3.770447E-05 1.059041E-12 - 7 H7 -1.100134E-04 -1.507137E-04 -1.894451E-10 - 8 H8 -1.280498E-02 -7.718392E-03 8.027647E-11 - 9 C9 -1.211657E-04 1.218564E-03 -9.436066E-10 - 10 C10 -1.836301E-04 -2.203433E-04 3.909267E-10 - 11 H11 4.690229E-05 -4.343854E-05 -6.424364E-11 - 12 H12 -1.470534E-05 -8.338467E-07 8.711910E-11 - 13 H13 -3.899429E-05 3.485765E-05 -4.288814E-11 - 14 C14 -1.416638E-04 -4.203544E-04 6.862104E-10 - 15 H15 4.246949E-05 -9.067474E-05 -2.513852E-10 - 16 C16 2.468314E-05 -6.210991E-05 1.190134E-09 - 17 H17 -2.418432E-05 -2.162240E-05 1.313304E-10 - 18 H18 -1.726773E-06 -6.748559E-05 -1.148366E-10 - 19 C19 -7.612617E-03 -3.747385E-04 3.503966E-10 - 20 H20 9.907439E-05 1.668742E-03 -9.149592E-11 - ----------- ------------- ------------- ------------- - total -6.559201E-06 -2.320442E-05 1.242612E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 9 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.412261 - C4 C9 : 1.497607 C5 H8 : 1.080769 - C5 C19 : 1.428180 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 118.797111 - C9 C4 C3 : 119.171590 C9 C4 C5 : 122.031299 - H8 C5 C4 : 121.845556 C19 C5 C4 : 119.651838 - C19 C5 H8 : 118.502606 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.551051 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.431467 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 179.999999 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 179.999999 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000001 - C5 C4 C9 H12 : 179.999999 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 179.999999 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.693652306 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.824E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30709000076 1.1E-04 1.8E-03 -etot 2 Y Y 0 N -382.30726067864 1.7E-04 4.7E-05 9.3E-04 -etot 3 Y Y 0 N -382.30727478442 1.4E-05 2.0E-05 8.5E-04 -etot 4 Y Y 0 N -382.30728362059 8.8E-06 7.7E-06 1.9E-04 -etot 5 Y Y 0 N -382.30728412918 5.1E-07 3.4E-06 1.0E-04 -etot 6 N N 0 N -382.30728463152 5.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.69365230639 - (E) Total one-electron terms..... -1400.16412276059 - (I) Total two-electron terms..... 572.16318582268 - (J) Coulomb.................... 630.00413347676 - (K) Exchange+Correlation....... -57.84094765407 - (L) Electronic energy............ -828.00093693791 (E+I) - (N) Total energy................. -382.30728463152 (A+L) - - SCFE: SCF energy: DFT -382.30728463152 hartrees iterations: 6 - - - HOMO energy: -0.15398 - LUMO energy: 0.03877 - - Orbital energies: - -10.02074 -10.02010 -10.00817 -10.00733 -10.00710 -10.00660 - -10.00629 -10.00547 -9.99230 -9.99185 -0.80857 -0.75445 - -0.71734 -0.69776 -0.66801 -0.58854 -0.55969 -0.53149 - -0.51058 -0.45696 -0.43932 -0.41240 -0.39883 -0.39566 - -0.37298 -0.35085 -0.34674 -0.32378 -0.31123 -0.29356 - -0.28768 -0.26396 -0.21186 -0.19244 -0.15398 0.03877 - 0.08671 0.11034 0.18293 0.27115 0.33373 0.34281 - 0.37982 0.38187 0.41065 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0126 Y= -0.0144 Z= 0.0000 Tot= 0.0191 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 3.889331E-03 2.659410E-03 -9.010295E-11 - 2 C2 -2.380762E-03 2.147157E-03 -3.371294E-10 - 3 C3 -3.149654E-04 -3.574845E-03 2.577477E-11 - 4 C4 -8.370656E-04 7.692065E-03 2.063931E-10 - 5 C5 -3.745622E-03 -3.836856E-02 -7.582031E-11 - 6 H6 -8.558152E-05 -2.092751E-05 -1.146966E-10 - 7 H7 1.558447E-04 1.640754E-04 -2.190356E-10 - 8 H8 9.010146E-03 1.053023E-02 8.457765E-11 - 9 C9 -1.825119E-03 1.319179E-03 -2.022274E-10 - 10 C10 -1.701236E-04 -7.149373E-05 -6.810410E-10 - 11 H11 -4.621103E-05 9.124752E-05 -1.985427E-10 - 12 H12 -5.460594E-05 3.526639E-04 -5.856844E-11 - 13 H13 -1.800907E-05 2.013682E-05 -8.120479E-11 - 14 C14 1.544459E-04 -4.164398E-04 -3.056496E-09 - 15 H15 4.931444E-05 -9.309341E-05 2.872067E-11 - 16 C16 -9.624998E-06 4.300418E-05 1.359215E-09 - 17 H17 -1.509093E-05 -2.936931E-05 -1.495761E-10 - 18 H18 1.494925E-05 -3.699555E-05 8.277689E-11 - 19 C19 -4.118875E-03 1.729901E-02 6.898930E-10 - 20 H20 3.436247E-04 2.742032E-04 -2.451449E-11 - ----------- ------------- ------------- ------------- - total -3.999652E-06 -1.933556E-05 -2.811605E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 10 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.430481 - C4 C9 : 1.497607 C5 H8 : 1.114843 - C5 C19 : 1.376185 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 116.794267 - C9 C4 C3 : 119.171590 C9 C4 C5 : 124.034143 - H8 C5 C4 : 117.729268 C19 C5 C4 : 122.056823 - C19 C5 H8 : 120.213908 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.148910 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.833608 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 179.999999 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 179.999999 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000001 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.115066358 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.795E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30704448029 1.1E-04 1.8E-03 -etot 2 Y Y 0 N -382.30722131652 1.8E-04 4.7E-05 8.8E-04 -etot 3 Y Y 0 N -382.30723519748 1.4E-05 2.0E-05 6.8E-04 -etot 4 Y Y 0 N -382.30724417826 9.0E-06 7.6E-06 1.8E-04 -etot 5 Y Y 0 N -382.30724478144 6.0E-07 3.5E-06 9.2E-05 -etot 6 N N 0 N -382.30724304997 -1.7E-06 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.11506635823 - (E) Total one-electron terms..... -1400.98528713487 - (I) Total two-electron terms..... 572.56297772668 - (J) Coulomb.................... 630.40986528072 - (K) Exchange+Correlation....... -57.84688755405 - (L) Electronic energy............ -828.42230940820 (E+I) - (N) Total energy................. -382.30724304997 (A+L) - - SCFE: SCF energy: DFT -382.30724304997 hartrees iterations: 6 - - - HOMO energy: -0.15216 - LUMO energy: 0.03607 - - Orbital energies: - -10.02028 -10.01967 -10.00887 -10.00804 -10.00709 -10.00650 - -10.00647 -10.00567 -9.99279 -9.99236 -0.81062 -0.75354 - -0.71875 -0.70189 -0.66696 -0.58901 -0.55801 -0.53186 - -0.50986 -0.45800 -0.43951 -0.40917 -0.39768 -0.39576 - -0.37492 -0.35143 -0.34769 -0.32537 -0.31135 -0.29352 - -0.28506 -0.26315 -0.21323 -0.19764 -0.15216 0.03607 - 0.09396 0.11109 0.18147 0.27401 0.32883 0.33905 - 0.37807 0.38107 0.40889 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0130 Y= 0.0137 Z= 0.0000 Tot= 0.0188 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -3.777439E-03 -3.034359E-03 -6.121318E-10 - 2 C2 1.829656E-03 -2.680543E-03 -1.455769E-10 - 3 C3 -7.779643E-05 3.699773E-03 -7.472275E-10 - 4 C4 5.174141E-04 -7.528308E-03 -4.840510E-10 - 5 C5 2.748600E-03 4.180051E-02 4.759958E-10 - 6 H6 2.231695E-05 -5.910501E-06 3.786379E-11 - 7 H7 -2.374322E-04 -2.171452E-04 -2.649598E-10 - 8 H8 -7.896632E-03 -1.014328E-02 2.554118E-10 - 9 C9 1.563084E-03 -1.056715E-03 -2.331574E-09 - 10 C10 3.142912E-04 3.196243E-04 3.097641E-10 - 11 H11 7.158758E-05 -3.514879E-05 1.187626E-10 - 12 H12 -4.988728E-05 -1.758807E-04 9.068805E-11 - 13 H13 -4.935106E-06 6.566176E-05 1.866208E-10 - 14 C14 3.193106E-05 2.396397E-04 -2.498952E-09 - 15 H15 5.090544E-05 -7.469192E-05 2.592694E-10 - 16 C16 -1.440455E-04 -2.718983E-04 2.988078E-09 - 17 H17 -1.311005E-05 -2.556520E-05 3.584121E-10 - 18 H18 7.060354E-06 -5.349996E-05 -1.099691E-10 - 19 C19 5.259362E-03 -2.054692E-02 4.442451E-12 - 20 H20 -2.578495E-04 -2.631714E-04 -8.268558E-11 - ----------- ------------- ------------- ------------- - total -4.291771E-05 1.217277E-05 -2.191819E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 11 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421400 - C4 C9 : 1.497607 C5 H8 : 1.097938 - C5 C19 : 1.402424 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.784038 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.032683 - H8 C5 C4 : 119.719802 C19 C5 C4 : 120.821565 - C19 C5 H8 : 119.333395 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.347495 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.623010 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : -2.546163 C1 C19 C5 H8 :-178.466409 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 1.265837 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : -1.205614 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 178.362410 C3 C4 C5 C19 : 2.457804 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 178.727211 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 178.794386 C5 C4 C9 C10 : 1.272280 - C5 C4 C9 H12 :-178.727720 C5 C19 C1 C14 :-178.734163 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : -2.893263 H8 C5 C19 H20 : 2.806965 - C9 C4 C5 C19 :-178.797869 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.891487534 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30781822874 1.6E-04 2.6E-03 -etot 2 Y Y 0 N -382.30807062629 2.5E-04 3.1E-05 4.2E-04 -etot 3 Y Y 0 N -382.30808102233 1.0E-05 7.0E-06 1.9E-04 -etot 4 Y Y 0 N -382.30808179120 7.7E-07 1.5E-06 3.6E-05 -etot 5 Y N 0 N -382.30808184627 5.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89148753389 - (E) Total one-electron terms..... -1400.55218600415 - (I) Total two-electron terms..... 572.35261662399 - (J) Coulomb.................... 630.19603552033 - (K) Exchange+Correlation....... -57.84341889633 - (L) Electronic energy............ -828.19956938016 (E+I) - (N) Total energy................. -382.30808184627 (A+L) - - SCFE: SCF energy: DFT -382.30808184627 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03739 - - Orbital energies: - -10.02022 -10.02017 -10.00812 -10.00812 -10.00680 -10.00675 - -10.00605 -10.00591 -9.99231 -9.99230 -0.80950 -0.75398 - -0.71796 -0.69976 -0.66750 -0.58869 -0.55890 -0.53166 - -0.51014 -0.45743 -0.43935 -0.41057 -0.39793 -0.39606 - -0.37394 -0.35114 -0.34729 -0.32450 -0.31124 -0.29276 - -0.28745 -0.26351 -0.21244 -0.19503 -0.15308 0.03739 - 0.09024 0.11059 0.18216 0.27234 0.33224 0.34072 - 0.37935 0.38145 0.41098 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0006 Y= 0.0000 Z= -0.0106 Tot= 0.0106 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.153617E-04 -1.089440E-04 -3.472300E-04 - 2 C2 -2.938488E-04 -2.481105E-04 3.181018E-04 - 3 C3 -2.005159E-04 5.303960E-05 -3.256343E-04 - 4 C4 -5.439488E-06 6.284709E-05 3.375459E-03 - 5 C5 3.748726E-04 3.042921E-04 -7.087133E-03 - 6 H6 -3.475697E-05 -1.568137E-05 4.614864E-05 - 7 H7 -4.174075E-05 -2.925668E-05 -3.676806E-04 - 8 H8 -9.729939E-05 -9.934183E-05 2.025105E-03 - 9 C9 -1.047847E-04 9.651277E-05 -1.365240E-04 - 10 C10 7.596023E-05 1.166949E-04 -2.032731E-05 - 11 H11 1.707035E-05 2.560826E-05 -7.819210E-06 - 12 H12 -5.014575E-05 8.970596E-05 -1.233821E-04 - 13 H13 -1.306963E-05 4.793492E-05 2.120902E-05 - 14 C14 9.347387E-05 -1.020115E-04 -3.690895E-04 - 15 H15 4.947927E-05 -8.634779E-05 1.416011E-06 - 16 C16 -7.441055E-05 -1.146778E-04 4.640152E-06 - 17 H17 -1.596276E-05 -2.665952E-05 -1.288480E-05 - 18 H18 1.243139E-05 -4.706851E-05 4.446667E-05 - 19 C19 1.495882E-04 6.105719E-05 3.126254E-03 - 20 H20 4.624241E-05 2.201140E-05 -1.654617E-04 - ----------- ------------- ------------- ------------- - total 2.505284E-06 1.604690E-06 -3.663048E-07 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 12 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421400 - C4 C9 : 1.497607 C5 H8 : 1.097938 - C5 C19 : 1.402424 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.784038 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.032683 - H8 C5 C4 : 119.719802 C19 C5 C4 : 120.821565 - C19 C5 H8 : 119.333395 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.347495 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.623010 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 2.546163 C1 C19 C5 H8 : 178.466409 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : -1.265837 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 1.205614 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 :-178.362410 C3 C4 C5 C19 : -2.457804 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 :-178.727211 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 :-178.794386 C5 C4 C9 C10 : -1.272280 - C5 C4 C9 H12 : 178.727720 C5 C19 C1 C14 : 178.734163 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 2.893263 H8 C5 C19 H20 : -2.806965 - C9 C4 C5 C19 : 178.797869 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.891487534 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30781823092 1.6E-04 2.6E-03 -etot 2 Y Y 0 N -382.30807062846 2.5E-04 3.1E-05 4.2E-04 -etot 3 Y Y 0 N -382.30808102449 1.0E-05 7.0E-06 1.9E-04 -etot 4 Y Y 0 N -382.30808179336 7.7E-07 1.5E-06 3.6E-05 -etot 5 Y N 0 N -382.30808184843 5.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89148753389 - (E) Total one-electron terms..... -1400.55218601217 - (I) Total two-electron terms..... 572.35261662985 - (J) Coulomb.................... 630.19603552852 - (K) Exchange+Correlation....... -57.84341889867 - (L) Electronic energy............ -828.19956938232 (E+I) - (N) Total energy................. -382.30808184843 (A+L) - - SCFE: SCF energy: DFT -382.30808184843 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03739 - - Orbital energies: - -10.02022 -10.02017 -10.00812 -10.00812 -10.00680 -10.00675 - -10.00605 -10.00591 -9.99231 -9.99230 -0.80950 -0.75398 - -0.71796 -0.69976 -0.66750 -0.58869 -0.55890 -0.53166 - -0.51014 -0.45743 -0.43935 -0.41057 -0.39793 -0.39606 - -0.37394 -0.35114 -0.34729 -0.32450 -0.31124 -0.29276 - -0.28745 -0.26351 -0.21244 -0.19503 -0.15308 0.03739 - 0.09024 0.11059 0.18216 0.27234 0.33224 0.34072 - 0.37935 0.38145 0.41098 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0006 Y= 0.0000 Z= 0.0106 Tot= 0.0106 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.153633E-04 -1.089433E-04 3.472302E-04 - 2 C2 -2.938488E-04 -2.481110E-04 -3.181024E-04 - 3 C3 -2.005151E-04 5.303879E-05 3.256341E-04 - 4 C4 -5.439056E-06 6.284639E-05 -3.375460E-03 - 5 C5 3.748726E-04 3.042928E-04 7.087133E-03 - 6 H6 -3.475688E-05 -1.568124E-05 -4.614845E-05 - 7 H7 -4.174093E-05 -2.925652E-05 3.676811E-04 - 8 H8 -9.729924E-05 -9.934177E-05 -2.025105E-03 - 9 C9 -1.047851E-04 9.651350E-05 1.365224E-04 - 10 C10 7.595944E-05 1.166962E-04 2.032386E-05 - 11 H11 1.707031E-05 2.560836E-05 7.818894E-06 - 12 H12 -5.014638E-05 8.970543E-05 1.233823E-04 - 13 H13 -1.306962E-05 4.793436E-05 -2.120921E-05 - 14 C14 9.347222E-05 -1.020129E-04 3.690869E-04 - 15 H15 4.947916E-05 -8.634798E-05 -1.415971E-06 - 16 C16 -7.441002E-05 -1.146762E-04 -4.639960E-06 - 17 H17 -1.596297E-05 -2.665940E-05 1.288468E-05 - 18 H18 1.243147E-05 -4.706854E-05 -4.446667E-05 - 19 C19 1.495871E-04 6.105586E-05 -3.126253E-03 - 20 H20 4.624224E-05 2.201107E-05 1.654618E-04 - ----------- ------------- ------------- ------------- - total 2.503675E-06 1.603809E-06 3.587513E-07 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 13 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.117990 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 120.637918 C19 C5 C4 : 120.857022 - C19 C5 H8 : 118.505060 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.789372370 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30790730014 3.7E-05 6.7E-04 -etot 2 Y Y 0 N -382.30792052696 1.3E-05 1.8E-05 3.7E-04 -etot 3 Y Y 0 N -382.30792269324 2.2E-06 6.1E-06 2.6E-04 -etot 4 Y Y 0 N -382.30792368371 9.9E-07 1.3E-06 2.6E-05 -etot 5 Y N 0 N -382.30792369769 1.4E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.78937236989 - (E) Total one-electron terms..... -1400.36381896502 - (I) Total two-electron terms..... 572.26652289743 - (J) Coulomb.................... 630.10526602068 - (K) Exchange+Correlation....... -57.83874312324 - (L) Electronic energy............ -828.09729606759 (E+I) - (N) Total energy................. -382.30792369769 (A+L) - - SCFE: SCF energy: DFT -382.30792369769 hartrees iterations: 5 - - - HOMO energy: -0.15304 - LUMO energy: 0.03748 - - Orbital energies: - -10.02042 -10.02011 -10.00806 -10.00802 -10.00718 -10.00678 - -10.00607 -10.00573 -9.99230 -9.99220 -0.80942 -0.75383 - -0.71790 -0.69939 -0.66729 -0.58828 -0.55839 -0.53148 - -0.50937 -0.45720 -0.43928 -0.40925 -0.39790 -0.39560 - -0.37321 -0.35094 -0.34722 -0.32447 -0.31119 -0.29200 - -0.28744 -0.26350 -0.21237 -0.19493 -0.15304 0.03748 - 0.09054 0.11071 0.18224 0.27264 0.32987 0.34020 - 0.37608 0.38092 0.40910 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0077 Y= -0.0016 Z= 0.0000 Tot= 0.0078 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.441237E-05 -1.921668E-04 1.132199E-10 - 2 C2 -3.027526E-04 -3.041714E-04 -9.107242E-11 - 3 C3 -1.318814E-05 -1.660040E-04 -3.569002E-10 - 4 C4 6.177309E-04 1.226509E-03 -8.689601E-12 - 5 C5 1.315407E-02 8.076348E-03 -1.139286E-09 - 6 H6 -3.029931E-05 -1.062387E-06 5.044409E-11 - 7 H7 -4.422107E-06 3.288574E-05 -8.260390E-12 - 8 H8 -1.309256E-02 -8.146632E-03 2.073147E-10 - 9 C9 -1.657110E-04 1.932938E-04 2.345027E-10 - 10 C10 8.080801E-05 1.342641E-04 8.137694E-10 - 11 H11 -1.140525E-05 -1.526096E-05 2.569209E-10 - 12 H12 -5.954790E-05 8.615972E-05 -1.065750E-10 - 13 H13 -2.853916E-05 4.349661E-05 4.385562E-11 - 14 C14 6.669463E-05 -1.117205E-04 -2.396031E-09 - 15 H15 4.986532E-05 -8.580136E-05 -5.661975E-12 - 16 C16 -7.062526E-05 -1.194811E-04 3.194062E-09 - 17 H17 -1.182262E-05 -2.696021E-05 4.931939E-11 - 18 H18 9.935083E-06 -4.544499E-05 -6.251308E-11 - 19 C19 -2.687216E-04 -6.167839E-04 1.181419E-10 - 20 H20 -2.114552E-05 2.480240E-05 8.252047E-12 - ----------- ------------- ------------- ------------- - total -7.228411E-06 -1.373051E-05 9.148136E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 14 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.077513 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 118.858456 C19 C5 C4 : 120.857022 - C19 C5 H8 : 120.284522 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.011027032 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.812E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30789610955 3.9E-05 6.0E-04 -etot 2 Y Y 0 N -382.30791110219 1.5E-05 1.9E-05 3.8E-04 -etot 3 Y Y 0 N -382.30791333911 2.2E-06 6.3E-06 2.4E-04 -etot 4 Y Y 0 N -382.30791443768 1.1E-06 1.5E-06 3.2E-05 -etot 5 Y N 0 N -382.30791450050 6.3E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.01102703236 - (E) Total one-electron terms..... -1400.77240798766 - (I) Total two-electron terms..... 572.45346645480 - (J) Coulomb.................... 630.30207325660 - (K) Exchange+Correlation....... -57.84860680180 - (L) Electronic energy............ -828.31894153286 (E+I) - (N) Total energy................. -382.30791450050 (A+L) - - SCFE: SCF energy: DFT -382.30791450050 hartrees iterations: 5 - - - HOMO energy: -0.15314 - LUMO energy: 0.03735 - - Orbital energies: - -10.02028 -10.01994 -10.00817 -10.00813 -10.00683 -10.00676 - -10.00595 -10.00584 -9.99250 -9.99239 -0.80963 -0.75415 - -0.71804 -0.70020 -0.66776 -0.58915 -0.55953 -0.53187 - -0.51096 -0.45771 -0.43944 -0.41209 -0.39801 -0.39647 - -0.37464 -0.35136 -0.34737 -0.32456 -0.31131 -0.29354 - -0.28744 -0.26359 -0.21254 -0.19518 -0.15314 0.03735 - 0.09016 0.11051 0.18216 0.27241 0.33368 0.34126 - 0.38024 0.38365 0.41114 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0088 Y= 0.0007 Z= 0.0000 Tot= 0.0089 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.545150E-05 7.754320E-06 2.701180E-10 - 2 C2 -2.810964E-04 -1.906633E-04 1.697636E-10 - 3 C3 -3.816084E-04 2.405899E-04 5.646402E-10 - 4 C4 -8.742150E-04 -1.067634E-03 -5.632113E-10 - 5 C5 -1.356253E-02 -8.885424E-03 -7.588422E-10 - 6 H6 -3.026167E-05 -2.205117E-05 2.668584E-10 - 7 H7 -7.587492E-05 -8.675436E-05 -5.473848E-10 - 8 H8 1.414823E-02 9.442717E-03 3.939065E-11 - 9 C9 -1.659645E-05 1.700397E-05 -7.626523E-10 - 10 C10 7.418684E-05 1.007070E-04 2.445765E-10 - 11 H11 3.531212E-05 6.534386E-05 6.862370E-11 - 12 H12 -4.626744E-05 8.786238E-05 1.878903E-10 - 13 H13 6.204741E-06 3.764425E-05 4.108626E-11 - 14 C14 1.143558E-04 -9.626869E-05 -1.617975E-09 - 15 H15 5.652032E-05 -8.711545E-05 8.331368E-11 - 16 C16 -8.295997E-05 -1.102374E-04 8.252558E-10 - 17 H17 -6.900528E-06 -2.747183E-05 2.042990E-10 - 18 H18 1.239106E-05 -3.713048E-05 2.079102E-10 - 19 C19 6.735898E-04 5.606003E-04 -4.721369E-10 - 20 H20 1.010977E-04 2.490033E-05 1.617044E-10 - ----------- ------------- ------------- ------------- - total -4.096175E-05 -2.562719E-05 -1.386772E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 15 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.114843 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 118.724271 C19 C5 C4 : 120.857022 - C19 C5 H8 : 120.418707 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 179.999999 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.831265293 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30797625675 3.7E-05 6.2E-04 -etot 2 Y Y 0 N -382.30799091982 1.5E-05 1.7E-05 2.9E-04 -etot 3 Y Y 0 N -382.30799258763 1.7E-06 6.0E-06 2.6E-04 -etot 4 Y Y 0 N -382.30799354045 9.5E-07 1.3E-06 2.6E-05 -etot 5 Y N 0 N -382.30799354903 8.6E-09 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.83126529302 - (E) Total one-electron terms..... -1400.44237962141 - (I) Total two-electron terms..... 572.30312077936 - (J) Coulomb.................... 630.14269869817 - (K) Exchange+Correlation....... -57.83957791881 - (L) Electronic energy............ -828.13925884206 (E+I) - (N) Total energy................. -382.30799354903 (A+L) - - SCFE: SCF energy: DFT -382.30799354903 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03745 - - Orbital energies: - -10.02038 -10.01975 -10.00819 -10.00810 -10.00715 -10.00671 - -10.00630 -10.00587 -9.99238 -9.99236 -0.80945 -0.75400 - -0.71798 -0.69926 -0.66743 -0.58825 -0.55889 -0.53171 - -0.50902 -0.45748 -0.43913 -0.40993 -0.39761 -0.39584 - -0.37328 -0.35123 -0.34735 -0.32448 -0.31117 -0.29274 - -0.28676 -0.26355 -0.21247 -0.19495 -0.15308 0.03745 - 0.09049 0.11060 0.18221 0.27263 0.32994 0.33964 - 0.37741 0.38091 0.40852 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0013 Y= 0.0042 Z= 0.0000 Tot= 0.0044 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -7.634033E-05 8.815868E-05 -1.281429E-10 - 2 C2 -3.330803E-04 -2.600268E-04 2.224088E-10 - 3 C3 -3.223660E-04 1.037847E-04 5.235840E-10 - 4 C4 -7.401107E-04 -5.206209E-04 -3.819116E-10 - 5 C5 8.210289E-03 1.040457E-02 1.204977E-09 - 6 H6 -2.187992E-05 -1.260180E-05 -8.974158E-11 - 7 H7 -7.624369E-05 -5.434516E-05 -1.558874E-10 - 8 H8 -8.251787E-03 -1.051730E-02 2.457602E-10 - 9 C9 -4.014099E-05 1.172514E-04 -5.486935E-11 - 10 C10 -2.461612E-05 1.713819E-04 5.520516E-10 - 11 H11 -1.020492E-05 1.094168E-04 3.359630E-11 - 12 H12 -5.373585E-05 8.792756E-05 1.989466E-10 - 13 H13 8.513484E-08 3.527468E-05 2.285164E-10 - 14 C14 1.591430E-04 -8.287132E-05 6.155729E-10 - 15 H15 5.225508E-05 -8.680936E-05 -8.869020E-11 - 16 C16 -8.985814E-05 -9.794087E-05 1.344333E-09 - 17 H17 -1.293192E-05 -2.678122E-05 1.049933E-11 - 18 H18 1.722251E-05 -4.085878E-05 6.186205E-11 - 19 C19 1.551028E-03 6.458327E-04 -1.002881E-10 - 20 H20 4.984959E-05 -6.269256E-05 -1.788035E-10 - ----------- ------------- ------------- ------------- - total -1.342376E-05 7.568810E-07 4.063774E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 16 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.080769 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 120.837715 C19 C5 C4 : 120.857022 - C19 C5 H8 : 118.305263 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.968306130 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.813E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30796981500 3.8E-05 5.7E-04 -etot 2 Y Y 0 N -382.30798640502 1.7E-05 1.7E-05 3.0E-04 -etot 3 Y Y 0 N -382.30798797064 1.6E-06 6.2E-06 2.6E-04 -etot 4 Y Y 0 N -382.30798905080 1.1E-06 1.4E-06 2.9E-05 -etot 5 Y N 0 N -382.30798910805 5.7E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.96830613005 - (E) Total one-electron terms..... -1400.69312764230 - (I) Total two-electron terms..... 572.41683240420 - (J) Coulomb.................... 630.26456065498 - (K) Exchange+Correlation....... -57.84772825079 - (L) Electronic energy............ -828.27629523810 (E+I) - (N) Total energy................. -382.30798910805 (A+L) - - SCFE: SCF energy: DFT -382.30798910805 hartrees iterations: 5 - - - HOMO energy: -0.15309 - LUMO energy: 0.03739 - - Orbital energies: - -10.02063 -10.01999 -10.00808 -10.00800 -10.00687 -10.00642 - -10.00610 -10.00565 -9.99234 -9.99231 -0.80958 -0.75396 - -0.71796 -0.70035 -0.66758 -0.58918 -0.55893 -0.53162 - -0.51139 -0.45742 -0.43963 -0.41128 -0.39839 -0.39618 - -0.37456 -0.35107 -0.34725 -0.32454 -0.31134 -0.29284 - -0.28804 -0.26353 -0.21243 -0.19515 -0.15309 0.03739 - 0.09023 0.11062 0.18220 0.27243 0.33353 0.34202 - 0.38012 0.38271 0.41125 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0007 Y= -0.0048 Z= 0.0000 Tot= 0.0048 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 2.684847E-04 -2.928357E-04 2.712221E-10 - 2 C2 -2.495872E-04 -2.395659E-04 -2.995632E-10 - 3 C3 -6.093262E-05 -2.767232E-05 9.788647E-10 - 4 C4 5.775187E-04 7.326638E-04 -7.492700E-10 - 5 C5 -8.616514E-03 -1.028937E-02 1.540878E-10 - 6 H6 -3.907908E-05 -1.105346E-05 4.699707E-11 - 7 H7 -2.680171E-06 3.095919E-06 -3.242155E-10 - 8 H8 9.312528E-03 1.092831E-02 1.818890E-10 - 9 C9 -1.486516E-04 1.009347E-04 4.775797E-10 - 10 C10 1.691282E-04 6.941067E-05 2.556167E-10 - 11 H11 3.141586E-05 -5.649679E-05 -6.396933E-11 - 12 H12 -5.219232E-05 8.619826E-05 -3.801152E-10 - 13 H13 -2.141886E-05 4.433202E-05 5.906839E-11 - 14 C14 1.888439E-05 -1.275254E-04 -2.138321E-09 - 15 H15 5.391013E-05 -8.553527E-05 3.733158E-10 - 16 C16 -6.329368E-05 -1.340221E-04 2.369847E-09 - 17 H17 -5.122381E-06 -2.739069E-05 2.630772E-11 - 18 H18 4.422366E-06 -4.003853E-05 -2.838013E-10 - 19 C19 -1.226150E-03 -7.876124E-04 7.123980E-10 - 20 H20 2.900821E-05 1.230403E-04 4.874910E-11 - ----------- ------------- ------------- ------------- - total -2.032199E-05 -3.113097E-05 1.716687E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 17 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097938 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.755076 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.369019 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 178.415419 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 :-178.409350 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 1.590650 H8 C5 C19 H20 : -1.584581 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898057316 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818467216 5.2E-05 9.2E-04 -etot 2 Y Y 0 N -382.30822141661 3.7E-05 1.5E-05 2.2E-04 -etot 3 Y Y 0 N -382.30822343415 2.0E-06 4.6E-06 1.9E-04 -etot 4 Y N 0 N -382.30822401073 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89805731581 - (E) Total one-electron terms..... -1400.56563418679 - (I) Total two-electron terms..... 572.35935286026 - (J) Coulomb.................... 630.20293182184 - (K) Exchange+Correlation....... -57.84357896158 - (L) Electronic energy............ -828.20628132653 (E+I) - (N) Total energy................. -382.30822401073 (A+L) - - SCFE: SCF energy: DFT -382.30822401073 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02018 -10.02014 -10.00808 -10.00807 -10.00677 -10.00676 - -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 - -0.71797 -0.69976 -0.66750 -0.58868 -0.55890 -0.53166 - -0.51015 -0.45744 -0.43935 -0.41057 -0.39795 -0.39607 - -0.37394 -0.35114 -0.34730 -0.32450 -0.31125 -0.29276 - -0.28744 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 - 0.09036 0.11061 0.18221 0.27250 0.33224 0.34073 - 0.37936 0.38145 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0001 Y= -0.0001 Z= 0.0102 Tot= 0.0102 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.020394E-04 -1.029555E-04 -4.356482E-04 - 2 C2 -2.983382E-04 -2.492069E-04 4.530047E-05 - 3 C3 -1.968628E-04 4.293902E-05 -3.806913E-04 - 4 C4 -1.147464E-04 1.058749E-04 -1.292525E-04 - 5 C5 4.794363E-04 4.047991E-04 2.025769E-03 - 6 H6 -3.136143E-05 -1.248767E-05 5.623641E-05 - 7 H7 -3.977623E-05 -2.794511E-05 -8.458286E-06 - 8 H8 -1.297883E-04 -1.251148E-04 -1.411908E-03 - 9 C9 -9.226160E-05 1.021804E-04 1.923181E-04 - 10 C10 7.484302E-05 1.133331E-04 -1.036870E-05 - 11 H11 1.076711E-05 2.632839E-05 -1.472897E-05 - 12 H12 -4.953352E-05 8.648173E-05 3.147190E-06 - 13 H13 -1.106124E-05 4.175386E-05 -6.286617E-06 - 14 C14 9.121803E-05 -1.044510E-04 -2.521205E-06 - 15 H15 5.006153E-05 -8.583244E-05 -7.786833E-07 - 16 C16 -7.399235E-05 -1.130935E-04 5.641490E-06 - 17 H17 -1.113729E-05 -2.734548E-05 1.911186E-07 - 18 H18 1.077451E-05 -4.202704E-05 -1.924919E-07 - 19 C19 1.906992E-04 -6.022546E-05 -1.766007E-04 - 20 H20 3.990083E-05 2.764895E-05 2.523939E-04 - ----------- ------------- ------------- ------------- - total 8.806351E-07 6.545989E-07 3.561173E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 18 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097938 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.755076 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.369019 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 :-178.415419 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 178.409350 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : -1.590650 H8 C5 C19 H20 : 1.584581 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898057316 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818467284 5.2E-05 9.2E-04 -etot 2 Y Y 0 N -382.30822141730 3.7E-05 1.5E-05 2.2E-04 -etot 3 Y Y 0 N -382.30822343483 2.0E-06 4.6E-06 1.9E-04 -etot 4 Y N 0 N -382.30822401141 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89805731581 - (E) Total one-electron terms..... -1400.56563418674 - (I) Total two-electron terms..... 572.35935285953 - (J) Coulomb.................... 630.20293182210 - (K) Exchange+Correlation....... -57.84357896257 - (L) Electronic energy............ -828.20628132721 (E+I) - (N) Total energy................. -382.30822401141 (A+L) - - SCFE: SCF energy: DFT -382.30822401141 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02018 -10.02014 -10.00808 -10.00807 -10.00677 -10.00676 - -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 - -0.71797 -0.69976 -0.66750 -0.58868 -0.55890 -0.53166 - -0.51015 -0.45744 -0.43935 -0.41057 -0.39795 -0.39607 - -0.37394 -0.35114 -0.34730 -0.32450 -0.31125 -0.29276 - -0.28744 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 - 0.09036 0.11061 0.18221 0.27250 0.33224 0.34073 - 0.37936 0.38145 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0001 Y= -0.0001 Z= -0.0102 Tot= 0.0102 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.020395E-04 -1.029565E-04 4.356485E-04 - 2 C2 -2.983377E-04 -2.492069E-04 -4.530019E-05 - 3 C3 -1.968634E-04 4.293870E-05 3.806907E-04 - 4 C4 -1.147453E-04 1.058749E-04 1.292518E-04 - 5 C5 4.794364E-04 4.047990E-04 -2.025768E-03 - 6 H6 -3.136160E-05 -1.248740E-05 -5.623631E-05 - 7 H7 -3.977569E-05 -2.794495E-05 8.458058E-06 - 8 H8 -1.297883E-04 -1.251156E-04 1.411909E-03 - 9 C9 -9.226139E-05 1.021785E-04 -1.923191E-04 - 10 C10 7.484288E-05 1.133337E-04 1.036700E-05 - 11 H11 1.076762E-05 2.632857E-05 1.472885E-05 - 12 H12 -4.953438E-05 8.648151E-05 -3.147415E-06 - 13 H13 -1.106115E-05 4.175379E-05 6.286512E-06 - 14 C14 9.121776E-05 -1.044506E-04 2.521440E-06 - 15 H15 5.006089E-05 -8.583238E-05 7.784894E-07 - 16 C16 -7.399198E-05 -1.130941E-04 -5.640297E-06 - 17 H17 -1.113748E-05 -2.734565E-05 -1.910807E-07 - 18 H18 1.077469E-05 -4.202706E-05 1.923597E-07 - 19 C19 1.906986E-04 -6.022498E-05 1.765999E-04 - 20 H20 3.990116E-05 2.764913E-05 -2.523939E-04 - ----------- ------------- ------------- ------------- - total 8.810825E-07 6.514663E-07 -3.563683E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 19 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.491925 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.327233 - C9 H12 : 1.126343 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 120.162132 C9 C4 C5 : 122.048598 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 128.452387 - H12 C9 C4 : 113.174050 H12 C9 C10 : 118.373563 - H11 C10 C9 : 121.778619 H13 C10 C9 : 122.096695 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.137086430 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.812E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30706891624 8.9E-05 1.9E-03 -etot 2 Y Y 0 N -382.30717048924 1.0E-04 3.4E-05 5.3E-04 -etot 3 Y Y 0 N -382.30717087669 3.9E-07 1.5E-05 6.0E-04 -etot 4 Y Y 0 N -382.30717814247 7.3E-06 3.5E-06 1.0E-04 -etot 5 Y N 0 N -382.30717824342 1.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.13708642981 - (E) Total one-electron terms..... -1401.01563626077 - (I) Total two-electron terms..... 572.57137158755 - (J) Coulomb.................... 630.41880204947 - (K) Exchange+Correlation....... -57.84743046192 - (L) Electronic energy............ -828.44426467322 (E+I) - (N) Total energy................. -382.30717824342 (A+L) - - SCFE: SCF energy: DFT -382.30717824342 hartrees iterations: 5 - - - HOMO energy: -0.15413 - LUMO energy: 0.03760 - - Orbital energies: - -10.02069 -10.02054 -10.00844 -10.00841 -10.00743 -10.00683 - -10.00678 -10.00609 -9.99267 -9.99243 -0.81002 -0.75520 - -0.71957 -0.70009 -0.66881 -0.58869 -0.55963 -0.53009 - -0.50967 -0.45684 -0.43970 -0.41126 -0.39809 -0.39730 - -0.37429 -0.35280 -0.34580 -0.32512 -0.30864 -0.29407 - -0.28590 -0.26501 -0.21419 -0.19536 -0.15413 0.03760 - 0.09005 0.11258 0.18440 0.27299 0.32870 0.33688 - 0.37641 0.38028 0.41116 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0027 Y= -0.0446 Z= 0.0000 Tot= 0.0447 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.154051E-04 -2.540972E-05 9.408953E-11 - 2 C2 -2.681322E-05 -2.155645E-04 2.087315E-10 - 3 C3 -5.789210E-04 1.544139E-03 1.087210E-09 - 4 C4 6.158123E-03 -2.790690E-03 -9.706524E-10 - 5 C5 3.289225E-04 -1.487525E-03 -3.605243E-10 - 6 H6 -5.784879E-05 5.986122E-05 2.592961E-10 - 7 H7 -1.266205E-04 8.268165E-05 2.775060E-10 - 8 H8 -3.699908E-05 6.551237E-05 2.961357E-10 - 9 C9 -4.270641E-02 -8.324916E-03 4.587109E-10 - 10 C10 1.825790E-02 1.361465E-02 2.246353E-10 - 11 H11 7.298350E-04 1.581898E-03 2.016306E-10 - 12 H12 1.793381E-02 -3.002970E-03 1.506877E-10 - 13 H13 -5.231339E-04 -5.835746E-04 1.292359E-10 - 14 C14 9.414289E-05 -1.396002E-04 -2.030668E-09 - 15 H15 4.075366E-05 -7.885077E-05 2.918424E-11 - 16 C16 -7.096263E-05 -8.314136E-05 1.217082E-09 - 17 H17 -1.619710E-05 -3.053091E-05 -2.309793E-10 - 18 H18 1.292683E-05 -4.529711E-05 3.005963E-12 - 19 C19 4.955278E-04 -8.447690E-05 2.891622E-10 - 20 H20 2.891922E-05 -4.591251E-05 6.867300E-11 - ----------- ------------- ------------- ------------- - total 5.235914E-05 1.027847E-05 1.402153E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 20 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.503734 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.361604 - C9 H12 : 1.074495 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 118.188828 C9 C4 C5 : 124.021902 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 124.764113 - H12 C9 C4 : 115.698735 H12 C9 C10 : 119.537151 - H11 C10 C9 : 123.493589 H13 C10 C9 : 120.381725 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 179.999999 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000001 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.662177645 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30705255015 8.5E-05 1.8E-03 -etot 2 Y Y 0 N -382.30714804763 9.5E-05 3.2E-05 4.8E-04 -etot 3 Y Y 0 N -382.30714745285 -5.9E-07 1.5E-05 7.1E-04 -etot 4 Y Y 0 N -382.30715462736 7.2E-06 3.5E-06 1.1E-04 -etot 5 Y N 0 N -382.30715482024 1.9E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.66217764535 - (E) Total one-electron terms..... -1400.11399918464 - (I) Total two-electron terms..... 572.14466671905 - (J) Coulomb.................... 629.98470921397 - (K) Exchange+Correlation....... -57.84004249492 - (L) Electronic energy............ -827.96933246559 (E+I) - (N) Total energy................. -382.30715482024 (A+L) - - SCFE: SCF energy: DFT -382.30715482024 hartrees iterations: 5 - - - HOMO energy: -0.15205 - LUMO energy: 0.03717 - - Orbital energies: - -10.01992 -10.01971 -10.00788 -10.00782 -10.00673 -10.00619 - -10.00588 -10.00521 -9.99235 -9.99200 -0.80904 -0.75286 - -0.71645 -0.69947 -0.66625 -0.58877 -0.55827 -0.53355 - -0.51067 -0.45814 -0.43898 -0.41011 -0.39786 -0.39475 - -0.37367 -0.35036 -0.34845 -0.32394 -0.31350 -0.29144 - -0.28834 -0.26217 -0.21073 -0.19476 -0.15205 0.03717 - 0.09065 0.10850 0.18011 0.27209 0.33283 0.34524 - 0.37816 0.38655 0.40914 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0006 Y= 0.0429 Z= 0.0000 Tot= 0.0429 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.877335E-05 -1.727170E-04 -1.092908E-10 - 2 C2 -5.590837E-04 -2.870627E-04 4.578050E-10 - 3 C3 1.909817E-04 -1.467916E-03 -5.395274E-10 - 4 C4 -6.473674E-03 3.061852E-03 7.302243E-11 - 5 C5 2.795463E-04 1.952141E-03 7.199388E-10 - 6 H6 -9.180519E-06 -8.647781E-05 1.667907E-11 - 7 H7 4.921617E-05 -1.379887E-04 -2.864273E-10 - 8 H8 1.118003E-04 -4.178988E-05 1.738374E-10 - 9 C9 4.474536E-02 6.116963E-03 -8.040374E-10 - 10 C10 -1.742035E-02 -1.178671E-02 -3.424208E-10 - 11 H11 -6.135778E-04 -1.461500E-03 -6.743462E-11 - 12 H12 -2.085970E-02 3.894570E-03 -2.075780E-11 - 13 H13 5.173265E-04 6.828404E-04 7.352021E-11 - 14 C14 9.602725E-05 -6.565727E-05 -1.805235E-09 - 15 H15 6.073565E-05 -9.375833E-05 1.716619E-10 - 16 C16 -7.958491E-05 -1.386077E-04 7.199036E-10 - 17 H17 -1.284995E-05 -2.453828E-05 7.351485E-11 - 18 H18 1.118395E-05 -4.590927E-05 4.916675E-11 - 19 C19 -1.115560E-04 -2.800744E-05 1.393829E-09 - 20 H20 5.373998E-05 9.986512E-05 -2.867512E-12 - ----------- ------------- ------------- ------------- - total 6.512723E-05 -3.041176E-05 -5.511932E-11 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 21 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.523410 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.324263 - C9 H12 : 1.095421 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.393693 C9 C4 C5 : 122.817037 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.071855 - H12 C9 C4 : 112.855596 H12 C9 C10 : 121.072549 - H11 C10 C9 : 123.390711 H13 C10 C9 : 120.484603 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.663793266 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30707454806 1.1E-04 2.5E-03 -etot 2 Y Y 0 N -382.30725575811 1.8E-04 4.6E-05 9.9E-04 -etot 3 Y Y 0 N -382.30726350388 7.7E-06 1.9E-05 7.9E-04 -etot 4 Y Y 0 N -382.30727349085 1.0E-05 4.7E-06 9.9E-05 -etot 5 Y N 0 N -382.30727384881 3.6E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.66379326637 - (E) Total one-electron terms..... -1400.08740712376 - (I) Total two-electron terms..... 572.11634000858 - (J) Coulomb.................... 629.96240222897 - (K) Exchange+Correlation....... -57.84606222039 - (L) Electronic energy............ -827.97106711518 (E+I) - (N) Total energy................. -382.30727384881 (A+L) - - SCFE: SCF energy: DFT -382.30727384881 hartrees iterations: 5 - - - HOMO energy: -0.15481 - LUMO energy: 0.03970 - - Orbital energies: - -10.01994 -10.01920 -10.00891 -10.00795 -10.00662 -10.00642 - -10.00577 -10.00567 -9.99389 -9.99209 -0.80879 -0.75374 - -0.72002 -0.69950 -0.66859 -0.58731 -0.55826 -0.53150 - -0.51018 -0.45770 -0.43920 -0.41018 -0.39828 -0.39760 - -0.37382 -0.35355 -0.34795 -0.32374 -0.30995 -0.29131 - -0.28642 -0.26327 -0.21486 -0.19482 -0.15481 0.03970 - 0.09057 0.11297 0.18177 0.27203 0.32612 0.33957 - 0.37502 0.38154 0.41157 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0023 Y= 0.0275 Z= 0.0000 Tot= 0.0276 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.809204E-05 1.745926E-04 4.453069E-10 - 2 C2 1.996473E-05 -5.739295E-04 1.303691E-10 - 3 C3 6.165671E-05 2.218033E-03 -4.094665E-10 - 4 C4 -1.353322E-03 1.111024E-02 -2.368031E-10 - 5 C5 -7.612550E-04 1.385551E-03 4.754000E-10 - 6 H6 -4.628368E-05 6.796438E-06 9.827542E-11 - 7 H7 -1.597758E-04 -9.901105E-05 8.042269E-12 - 8 H8 1.206087E-04 1.896702E-05 1.258846E-10 - 9 C9 -8.752012E-03 -3.875997E-02 -7.373448E-10 - 10 C10 1.274534E-02 2.123122E-02 6.750713E-10 - 11 H11 -3.648617E-04 -5.223852E-04 -2.006414E-10 - 12 H12 -3.232751E-03 3.904051E-03 2.021176E-10 - 13 H13 1.419026E-03 9.039153E-04 3.436073E-11 - 14 C14 5.159370E-05 -2.375779E-04 -1.965664E-09 - 15 H15 4.442523E-05 -8.816131E-05 1.567954E-10 - 16 C16 -1.340017E-05 -6.083402E-05 1.237577E-09 - 17 H17 -1.260038E-05 -2.660844E-05 -1.000186E-10 - 18 H18 8.905887E-06 -4.670599E-05 -1.124218E-10 - 19 C19 1.264025E-04 -5.226294E-04 1.295294E-09 - 20 H20 3.791867E-05 1.749398E-05 -5.421609E-11 - ----------- ------------- ------------- ------------- - total 2.766744E-05 3.305000E-05 1.067917E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 22 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.471828 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.364493 - C9 H12 : 1.106002 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 118.941704 C9 C4 C5 : 123.269026 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 127.085232 - H12 C9 C4 : 116.006787 H12 C9 C10 : 116.907981 - H11 C10 C9 : 121.925346 H13 C10 C9 : 121.949968 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.148563172 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.812E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30709602522 1.1E-04 2.1E-03 -etot 2 Y Y 0 N -382.30727820796 1.8E-04 4.6E-05 1.1E-03 -etot 3 Y Y 0 N -382.30728771205 9.5E-06 1.9E-05 9.5E-04 -etot 4 Y Y 0 N -382.30729738029 9.7E-06 5.2E-06 9.8E-05 -etot 5 Y Y 0 N -382.30729749802 1.2E-07 2.1E-06 5.0E-05 -etot 6 N N 0 N -382.30729774626 2.5E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.14856317158 - (E) Total one-electron terms..... -1401.07055770727 - (I) Total two-electron terms..... 572.61469678942 - (J) Coulomb.................... 630.45653205902 - (K) Exchange+Correlation....... -57.84183526960 - (L) Electronic energy............ -828.45586091784 (E+I) - (N) Total energy................. -382.30729774626 (A+L) - - SCFE: SCF energy: DFT -382.30729774626 hartrees iterations: 6 - - - HOMO energy: -0.15104 - LUMO energy: 0.03498 - - Orbital energies: - -10.02119 -10.02041 -10.00827 -10.00732 -10.00712 -10.00688 - -10.00625 -10.00608 -9.99248 -9.99097 -0.81029 -0.75454 - -0.71620 -0.70002 -0.66613 -0.59013 -0.55958 -0.53184 - -0.51014 -0.45714 -0.43959 -0.41103 -0.39780 -0.39464 - -0.37409 -0.35030 -0.34507 -0.32534 -0.31260 -0.29425 - -0.28770 -0.26406 -0.21030 -0.19524 -0.15104 0.03498 - 0.09019 0.10850 0.18282 0.27315 0.33483 0.34232 - 0.38056 0.38452 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0027 Y= -0.0209 Z= 0.0000 Tot= 0.0210 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.296348E-04 -4.168255E-04 3.517919E-12 - 2 C2 -6.305975E-04 9.744956E-05 1.716873E-10 - 3 C3 -4.917415E-04 -2.318175E-03 -9.406963E-10 - 4 C4 1.612096E-03 -1.260174E-02 -2.493243E-10 - 5 C5 1.434253E-03 -9.873259E-04 6.027356E-10 - 6 H6 -2.208502E-05 -3.202758E-05 2.238782E-10 - 7 H7 6.242270E-05 5.310278E-05 1.787261E-10 - 8 H8 -5.124311E-05 1.435829E-05 8.338918E-11 - 9 C9 5.780504E-03 3.923626E-02 3.990040E-10 - 10 C10 -1.048093E-02 -1.922571E-02 -5.050697E-10 - 11 H11 3.756506E-04 5.763109E-04 8.335986E-11 - 12 H12 3.346523E-03 -3.952648E-03 4.733681E-11 - 13 H13 -1.381468E-03 -7.282086E-04 -1.637852E-10 - 14 C14 1.389378E-04 8.016463E-05 -1.988587E-09 - 15 H15 5.218112E-05 -8.588720E-05 1.571098E-10 - 16 C16 -1.373119E-04 -1.709327E-04 9.644457E-10 - 17 H17 -2.300029E-05 -2.600428E-05 -2.625236E-12 - 18 H18 1.523859E-05 -5.264530E-05 1.762917E-10 - 19 C19 2.629017E-04 4.821210E-04 9.991877E-10 - 20 H20 3.685295E-05 3.994400E-05 5.457377E-11 - ----------- ------------- ------------- ------------- - total 2.881929E-05 -1.841546E-05 2.951557E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 23 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497841 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344528 - C9 H12 : 1.100724 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.166600 C9 C4 C5 : 123.033325 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.553727 - H12 C9 C4 : 114.395489 H12 C9 C10 : 118.926536 - H11 C10 C9 : 122.639957 H13 C10 C9 : 121.221521 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 :-178.840847 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 :-178.410125 C3 C4 C9 H12 : -2.536968 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : -2.819121 C4 C9 C10 H13 : 178.586803 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 2.813074 - C5 C4 C9 H12 : 178.686232 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 1.159153 - H8 C5 C4 C9 : -1.207349 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 178.792651 H11 C10 C9 H12 :-178.524700 - H12 C9 C10 H13 : 2.881223 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.892235095 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30782025178 1.5E-04 3.2E-03 -etot 2 Y Y 0 N -382.30807391649 2.5E-04 3.0E-05 4.7E-04 -etot 3 Y Y 0 N -382.30808441003 1.0E-05 6.8E-06 1.7E-04 -etot 4 Y Y 0 N -382.30808505646 6.5E-07 1.7E-06 5.3E-05 -etot 5 Y N 0 N -382.30808513598 8.0E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89223509489 - (E) Total one-electron terms..... -1400.55393621728 - (I) Total two-electron terms..... 572.35361598642 - (J) Coulomb.................... 630.19703053370 - (K) Exchange+Correlation....... -57.84341454728 - (L) Electronic energy............ -828.20032023086 (E+I) - (N) Total energy................. -382.30808513598 (A+L) - - SCFE: SCF energy: DFT -382.30808513598 hartrees iterations: 5 - - - HOMO energy: -0.15307 - LUMO energy: 0.03739 - - Orbital energies: - -10.02021 -10.02016 -10.00812 -10.00809 -10.00677 -10.00677 - -10.00605 -10.00591 -9.99235 -9.99229 -0.80951 -0.75396 - -0.71794 -0.69978 -0.66749 -0.58867 -0.55891 -0.53165 - -0.51017 -0.45742 -0.43933 -0.41059 -0.39794 -0.39604 - -0.37396 -0.35112 -0.34727 -0.32452 -0.31121 -0.29276 - -0.28745 -0.26350 -0.21243 -0.19505 -0.15307 0.03739 - 0.09037 0.11049 0.18205 0.27245 0.33222 0.34072 - 0.37936 0.38145 0.41098 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0006 Y= 0.0015 Z= -0.0100 Tot= 0.0102 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.019510E-04 -9.964323E-05 4.823531E-05 - 2 C2 -2.931720E-04 -2.468551E-04 -3.688177E-04 - 3 C3 -1.927152E-04 4.277752E-05 -1.927708E-04 - 4 C4 -9.697601E-05 1.593257E-04 3.178079E-03 - 5 C5 2.939277E-04 2.427267E-04 -1.372658E-04 - 6 H6 -3.397170E-05 -1.546636E-05 -1.804832E-06 - 7 H7 -3.987310E-05 -2.799353E-05 1.924788E-04 - 8 H8 3.644517E-05 1.447892E-05 1.936083E-04 - 9 C9 -1.619450E-04 2.039305E-04 -6.926895E-03 - 10 C10 -4.172401E-05 -3.209614E-05 2.637388E-03 - 11 H11 2.794774E-05 3.049371E-05 -2.341012E-04 - 12 H12 1.204869E-04 6.233714E-05 2.212628E-03 - 13 H13 -1.324945E-05 5.760699E-05 -2.776726E-04 - 14 C14 9.593916E-05 -1.004116E-04 4.897799E-05 - 15 H15 5.038731E-05 -8.669340E-05 1.686184E-07 - 16 C16 -7.525390E-05 -1.153833E-04 -4.368281E-06 - 17 H17 -1.627375E-05 -2.638136E-05 -2.903052E-06 - 18 H18 1.260096E-05 -4.722017E-05 3.729272E-07 - 19 C19 1.907146E-04 -4.695226E-05 -3.443408E-04 - 20 H20 4.014948E-05 2.738264E-05 -8.309465E-06 - ----------- ------------- ------------- ------------- - total 5.395862E-06 -4.036627E-06 1.268683E-05 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 24 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497841 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344528 - C9 H12 : 1.100724 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.166600 C9 C4 C5 : 123.033325 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.553727 - H12 C9 C4 : 114.395489 H12 C9 C10 : 118.926536 - H11 C10 C9 : 122.639957 H13 C10 C9 : 121.221521 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 178.840847 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 178.410125 C3 C4 C9 H12 : 2.536968 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 2.819121 C4 C9 C10 H13 :-178.586803 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : -2.813074 - C5 C4 C9 H12 :-178.686232 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : -1.159153 - H8 C5 C4 C9 : 1.207349 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 :-178.792651 H11 C10 C9 H12 : 178.524700 - H12 C9 C10 H13 : -2.881223 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.892235095 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30782025280 1.5E-04 3.2E-03 -etot 2 Y Y 0 N -382.30807391752 2.5E-04 3.0E-05 4.7E-04 -etot 3 Y Y 0 N -382.30808441106 1.0E-05 6.8E-06 1.7E-04 -etot 4 Y Y 0 N -382.30808505750 6.5E-07 1.7E-06 5.3E-05 -etot 5 Y N 0 N -382.30808513701 8.0E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89223509489 - (E) Total one-electron terms..... -1400.55393621415 - (I) Total two-electron terms..... 572.35361598226 - (J) Coulomb.................... 630.19703053033 - (K) Exchange+Correlation....... -57.84341454808 - (L) Electronic energy............ -828.20032023190 (E+I) - (N) Total energy................. -382.30808513701 (A+L) - - SCFE: SCF energy: DFT -382.30808513701 hartrees iterations: 5 - - - HOMO energy: -0.15307 - LUMO energy: 0.03739 - - Orbital energies: - -10.02021 -10.02016 -10.00812 -10.00809 -10.00677 -10.00677 - -10.00605 -10.00591 -9.99235 -9.99229 -0.80951 -0.75396 - -0.71794 -0.69978 -0.66749 -0.58867 -0.55891 -0.53165 - -0.51017 -0.45742 -0.43933 -0.41059 -0.39794 -0.39604 - -0.37396 -0.35112 -0.34727 -0.32452 -0.31121 -0.29276 - -0.28745 -0.26350 -0.21243 -0.19505 -0.15307 0.03739 - 0.09037 0.11049 0.18205 0.27245 0.33222 0.34072 - 0.37936 0.38145 0.41098 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0006 Y= 0.0015 Z= 0.0100 Tot= 0.0102 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.019509E-04 -9.964283E-05 -4.823480E-05 - 2 C2 -2.931709E-04 -2.468549E-04 3.688175E-04 - 3 C3 -1.927160E-04 4.277788E-05 1.927693E-04 - 4 C4 -9.697573E-05 1.593253E-04 -3.178079E-03 - 5 C5 2.939277E-04 2.427276E-04 1.372663E-04 - 6 H6 -3.397168E-05 -1.546659E-05 1.804792E-06 - 7 H7 -3.987317E-05 -2.799322E-05 -1.924788E-04 - 8 H8 3.644538E-05 1.447892E-05 -1.936081E-04 - 9 C9 -1.619454E-04 2.039296E-04 6.926896E-03 - 10 C10 -4.172277E-05 -3.209524E-05 -2.637386E-03 - 11 H11 2.794783E-05 3.049370E-05 2.341014E-04 - 12 H12 1.204870E-04 6.233727E-05 -2.212628E-03 - 13 H13 -1.324951E-05 5.760696E-05 2.776728E-04 - 14 C14 9.593941E-05 -1.004119E-04 -4.897704E-05 - 15 H15 5.038743E-05 -8.669303E-05 -1.685159E-07 - 16 C16 -7.525377E-05 -1.153831E-04 4.369740E-06 - 17 H17 -1.627398E-05 -2.638138E-05 2.902956E-06 - 18 H18 1.260086E-05 -4.722019E-05 -3.728069E-07 - 19 C19 1.907142E-04 -4.695304E-05 3.443424E-04 - 20 H20 4.015028E-05 2.738247E-05 8.309703E-06 - ----------- ------------- ------------- ------------- - total 5.398292E-06 -4.035659E-06 -1.268012E-05 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 25 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.361604 - C9 H12 : 1.100406 C10 H11 : 1.069786 - C10 H13 : 1.104805 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 125.746876 - H12 C9 C4 : 114.433788 H12 C9 C10 : 119.819337 - H11 C10 C9 : 123.299722 H13 C10 C9 : 119.078550 - H13 C10 H11 : 117.621728 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 179.999999 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.735645391 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30707711159 7.6E-05 1.5E-03 -etot 2 Y Y 0 N -382.30715613827 7.9E-05 2.8E-05 4.7E-04 -etot 3 Y Y 0 N -382.30715619997 6.2E-08 1.3E-05 5.3E-04 -etot 4 Y Y 0 N -382.30716205242 5.9E-06 2.8E-06 8.2E-05 -etot 5 Y N 0 N -382.30716214259 9.0E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.73564539062 - (E) Total one-electron terms..... -1400.25601630415 - (I) Total two-electron terms..... 572.21320877094 - (J) Coulomb.................... 630.05347990160 - (K) Exchange+Correlation....... -57.84027113066 - (L) Electronic energy............ -828.04280753321 (E+I) - (N) Total energy................. -382.30716214259 (A+L) - - SCFE: SCF energy: DFT -382.30716214259 hartrees iterations: 5 - - - HOMO energy: -0.15205 - LUMO energy: 0.03657 - - Orbital energies: - -10.02006 -10.01957 -10.00804 -10.00798 -10.00666 -10.00661 - -10.00586 -10.00575 -9.99221 -9.99172 -0.80930 -0.75310 - -0.71640 -0.69967 -0.66651 -0.58918 -0.55869 -0.53288 - -0.51041 -0.45802 -0.43858 -0.41017 -0.39920 -0.39363 - -0.37394 -0.35022 -0.34919 -0.32423 -0.31279 -0.29206 - -0.28783 -0.26250 -0.21071 -0.19495 -0.15205 0.03657 - 0.09048 0.10853 0.18083 0.27234 0.33290 0.34339 - 0.37956 0.38363 0.41150 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0060 Y= 0.0063 Z= 0.0000 Tot= 0.0087 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.038919E-04 -1.842248E-04 1.418708E-10 - 2 C2 -3.777357E-04 -2.078385E-04 1.920747E-10 - 3 C3 -2.437685E-04 -3.214756E-04 4.087024E-10 - 4 C4 -9.788571E-04 6.810984E-04 8.599913E-11 - 5 C5 5.620530E-04 -2.006171E-05 3.809769E-10 - 6 H6 -2.799275E-05 -2.468471E-05 2.360220E-11 - 7 H7 -5.960270E-05 -3.530057E-05 -2.261322E-10 - 8 H8 2.457682E-05 -8.317567E-05 1.811363E-10 - 9 C9 1.738699E-02 1.090120E-02 5.768514E-10 - 10 C10 -4.456573E-02 -4.074574E-03 -1.992040E-10 - 11 H11 2.174222E-02 -2.860786E-03 1.368649E-10 - 12 H12 6.544814E-04 1.687279E-03 1.044765E-10 - 13 H13 5.426995E-03 -5.246411E-03 4.633743E-10 - 14 C14 8.868643E-05 -4.193864E-05 -2.085288E-09 - 15 H15 4.330119E-05 -8.736525E-05 1.981723E-10 - 16 C16 -8.104750E-05 -1.324859E-04 8.019529E-10 - 17 H17 -8.742098E-06 -2.688675E-05 -1.622142E-10 - 18 H18 9.245022E-06 -4.119166E-05 7.073597E-11 - 19 C19 2.071134E-04 1.009128E-04 -4.970377E-11 - 20 H20 2.662596E-05 3.144199E-05 -2.447400E-10 - ----------- ------------- ------------- ------------- - total -6.729878E-05 1.352767E-05 7.995088E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 26 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.327233 - C9 H12 : 1.100406 C10 H11 : 1.122206 - C10 H13 : 1.088227 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 127.461845 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.104367 - H11 C10 C9 : 121.963430 H13 C10 C9 : 123.419725 - H13 C10 H11 : 114.616844 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.065403535 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.812E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30710362074 7.9E-05 1.6E-03 -etot 2 Y Y 0 N -382.30719126370 8.8E-05 2.2E-05 3.4E-04 -etot 3 Y Y 0 N -382.30719227252 1.0E-06 9.9E-06 4.6E-04 -etot 4 Y Y 0 N -382.30719504198 2.8E-06 2.1E-06 2.9E-05 -etot 5 Y N 0 N -382.30719510239 6.0E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.06540353514 - (E) Total one-electron terms..... -1400.87746439094 - (I) Total two-electron terms..... 572.50486575342 - (J) Coulomb.................... 630.35207973556 - (K) Exchange+Correlation....... -57.84721398215 - (L) Electronic energy............ -828.37259863753 (E+I) - (N) Total energy................. -382.30719510239 (A+L) - - SCFE: SCF energy: DFT -382.30719510239 hartrees iterations: 5 - - - HOMO energy: -0.15410 - LUMO energy: 0.03816 - - Orbital energies: - -10.02084 -10.02034 -10.00836 -10.00820 -10.00698 -10.00693 - -10.00625 -10.00610 -9.99302 -9.99244 -0.80975 -0.75498 - -0.71960 -0.69991 -0.66852 -0.58834 -0.55918 -0.53065 - -0.50999 -0.45695 -0.44016 -0.41124 -0.39846 -0.39678 - -0.37402 -0.35270 -0.34483 -0.32482 -0.30916 -0.29342 - -0.28689 -0.26471 -0.21422 -0.19517 -0.15410 0.03816 - 0.09023 0.11264 0.18368 0.27273 0.33050 0.33765 - 0.37732 0.37961 0.40705 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0022 Y= -0.0083 Z= 0.0000 Tot= 0.0085 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.532902E-05 -1.629281E-05 -4.759562E-10 - 2 C2 -2.072452E-04 -2.926545E-04 5.277296E-10 - 3 C3 -1.466132E-04 4.050702E-04 3.309221E-10 - 4 C4 7.856426E-04 -4.609230E-04 1.550490E-10 - 5 C5 2.427548E-05 5.239683E-04 -5.038241E-10 - 6 H6 -3.816589E-05 -1.708484E-06 6.156536E-11 - 7 H7 -2.106632E-05 -1.753853E-05 3.141339E-11 - 8 H8 4.167858E-05 1.234896E-04 -6.809846E-11 - 9 C9 -1.827513E-02 -1.231486E-02 3.268238E-10 - 10 C10 4.217473E-02 6.499298E-03 2.562628E-09 - 11 H11 -1.872337E-02 2.389231E-03 6.290354E-10 - 12 H12 -8.484688E-04 -1.585745E-03 -9.910312E-11 - 13 H13 -5.157860E-03 5.333276E-03 -9.369214E-12 - 14 C14 1.001694E-04 -1.605834E-04 -1.962071E-09 - 15 H15 5.614433E-05 -8.576497E-05 1.830361E-10 - 16 C16 -6.829767E-05 -9.438678E-05 4.985813E-10 - 17 H17 -2.006315E-05 -2.572437E-05 -1.990112E-10 - 18 H18 1.544312E-05 -4.917016E-05 2.639159E-10 - 19 C19 1.692744E-04 -1.892189E-04 1.488050E-10 - 20 H20 5.278523E-05 2.369715E-05 -1.804894E-10 - ----------- ------------- ------------- ------------- - total 9.196746E-06 3.456265E-06 2.221582E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 27 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.364493 - C9 H12 : 1.100406 C10 H11 : 1.099922 - C10 H13 : 1.071134 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 127.315118 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.251094 - H11 C10 C9 : 120.559913 H13 C10 C9 : 121.506468 - H13 C10 H11 : 117.933619 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.478784730 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30706908250 7.6E-05 1.8E-03 -etot 2 Y Y 0 N -382.30714264864 7.4E-05 3.3E-05 5.8E-04 -etot 3 Y Y 0 N -382.30714345446 8.1E-07 1.5E-05 5.9E-04 -etot 4 Y Y 0 N -382.30715063392 7.2E-06 3.5E-06 9.8E-05 -etot 5 Y N 0 N -382.30715073304 9.9E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.47878472975 - (E) Total one-electron terms..... -1399.73042114624 - (I) Total two-electron terms..... 571.94448568345 - (J) Coulomb.................... 629.78356998674 - (K) Exchange+Correlation....... -57.83908430329 - (L) Electronic energy............ -827.78593546279 (E+I) - (N) Total energy................. -382.30715073304 (A+L) - - SCFE: SCF energy: DFT -382.30715073304 hartrees iterations: 5 - - - HOMO energy: -0.15227 - LUMO energy: 0.03604 - - Orbital energies: - -10.02059 -10.02056 -10.00833 -10.00726 -10.00713 -10.00710 - -10.00639 -10.00626 -9.99256 -9.99114 -0.80960 -0.75286 - -0.71614 -0.70002 -0.66713 -0.58936 -0.55937 -0.53220 - -0.51069 -0.45660 -0.43979 -0.41094 -0.39866 -0.39572 - -0.37416 -0.35171 -0.34590 -0.32452 -0.31255 -0.29355 - -0.28768 -0.26239 -0.21043 -0.19533 -0.15227 0.03604 - 0.09009 0.10828 0.18064 0.27198 0.33327 0.34282 - 0.37958 0.38466 0.41083 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0040 Y= -0.0358 Z= 0.0000 Tot= 0.0360 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.450665E-04 -1.776066E-04 -2.186596E-10 - 2 C2 -3.124667E-04 -1.149035E-04 4.355400E-10 - 3 C3 -5.591059E-04 -1.401109E-04 -4.093306E-10 - 4 C4 8.791612E-04 2.489357E-03 -3.892214E-11 - 5 C5 6.452637E-04 4.101300E-05 -4.225613E-10 - 6 H6 -3.218214E-05 1.314276E-05 1.374175E-10 - 7 H7 -4.836525E-05 -1.633298E-05 1.020280E-10 - 8 H8 4.787672E-05 6.714589E-05 5.485004E-11 - 9 C9 1.158243E-02 1.952552E-02 5.035899E-10 - 10 C10 -3.423963E-03 -4.536028E-02 -6.534997E-10 - 11 H11 -2.658796E-03 4.010219E-03 -1.116300E-10 - 12 H12 -4.990288E-04 -3.060006E-04 3.831764E-11 - 13 H13 -6.061399E-03 2.014894E-02 1.715441E-10 - 14 C14 1.061295E-04 -4.998541E-05 -1.517469E-09 - 15 H15 3.954493E-05 -8.188012E-05 6.334167E-11 - 16 C16 -9.241382E-05 -1.135488E-04 8.033813E-10 - 17 H17 -8.393976E-06 -2.863117E-05 -4.306860E-11 - 18 H18 1.194663E-05 -4.016669E-05 -7.755804E-11 - 19 C19 2.408217E-04 2.685245E-05 9.310309E-10 - 20 H20 2.806397E-05 3.191011E-05 -4.591458E-11 - ----------- ------------- ------------- ------------- - total 3.018633E-05 -7.534411E-05 -2.975724E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 28 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.324263 - C9 H12 : 1.100406 C10 H11 : 1.092684 - C10 H13 : 1.121385 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 125.849753 - H12 C9 C4 : 114.433788 H12 C9 C10 : 119.716459 - H11 C10 C9 : 124.765190 H13 C10 C9 : 120.908228 - H13 C10 H11 : 114.326582 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.328770977 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.811E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30704906017 7.7E-05 1.8E-03 -etot 2 Y Y 0 N -382.30713052957 8.1E-05 2.6E-05 4.3E-04 -etot 3 Y Y 0 N -382.30713118255 6.5E-07 1.2E-05 5.5E-04 -etot 4 Y Y 0 N -382.30713559322 4.4E-06 2.8E-06 6.7E-05 -etot 5 Y N 0 N -382.30713569550 1.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.32877097678 - (E) Total one-electron terms..... -1401.41550986134 - (I) Total two-electron terms..... 572.77960318907 - (J) Coulomb.................... 630.62814118890 - (K) Exchange+Correlation....... -57.84853799983 - (L) Electronic energy............ -828.63590667227 (E+I) - (N) Total energy................. -382.30713569550 (A+L) - - SCFE: SCF energy: DFT -382.30713569550 hartrees iterations: 5 - - - HOMO energy: -0.15382 - LUMO energy: 0.03871 - - Orbital energies: - -10.01985 -10.01981 -10.00908 -10.00790 -10.00647 -10.00645 - -10.00573 -10.00561 -9.99360 -9.99210 -0.80949 -0.75538 - -0.71978 -0.69956 -0.66788 -0.58811 -0.55853 -0.53121 - -0.50970 -0.45833 -0.43903 -0.41044 -0.39907 -0.39494 - -0.37378 -0.35245 -0.34655 -0.32456 -0.30963 -0.29187 - -0.28706 -0.26492 -0.21448 -0.19480 -0.15382 0.03871 - 0.09061 0.11295 0.18387 0.27307 0.32890 0.33879 - 0.37628 0.38052 0.41061 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0049 Y= 0.0314 Z= 0.0000 Tot= 0.0318 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 5.180989E-05 -2.263615E-05 3.790580E-11 - 2 C2 -2.695973E-04 -3.824782E-04 -5.425165E-10 - 3 C3 1.767106E-04 2.207978E-04 1.008720E-10 - 4 C4 -1.119548E-03 -2.385458E-03 2.638956E-10 - 5 C5 -5.911006E-05 4.504806E-04 -4.494890E-10 - 6 H6 -3.242600E-05 -4.003604E-05 2.298002E-10 - 7 H7 -2.808157E-05 -3.629365E-05 -3.529737E-10 - 8 H8 2.336358E-05 -3.840879E-05 2.034395E-10 - 9 C9 -1.379169E-02 -2.093583E-02 -4.530777E-10 - 10 C10 7.124774E-03 4.455008E-02 2.363500E-09 - 11 H11 2.333063E-03 -3.762592E-03 -8.295859E-11 - 12 H12 3.972863E-04 4.617548E-04 1.788110E-10 - 13 H13 4.947921E-03 -1.752629E-02 -1.049381E-10 - 14 C14 8.451979E-05 -1.530816E-04 2.230286E-10 - 15 H15 6.110958E-05 -9.056839E-05 2.723807E-10 - 16 C16 -6.036981E-05 -1.117195E-04 7.746286E-10 - 17 H17 -1.922892E-05 -2.518893E-05 -3.111045E-10 - 18 H18 1.275729E-05 -5.019934E-05 2.925551E-10 - 19 C19 1.327706E-04 -1.212968E-04 2.222980E-10 - 20 H20 5.187075E-05 2.490132E-05 2.254084E-11 - ----------- ------------- ------------- ------------- - total 1.790795E-05 2.594332E-05 2.888597E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 29 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344528 - C9 H12 : 1.100406 C10 H11 : 1.096309 - C10 H13 : 1.096547 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.585161 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.966671 - H11 C10 C9 : 122.596963 H13 C10 C9 : 121.179606 - H13 C10 H11 : 116.071172 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 178.595677 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 3.200579 C4 C9 C10 H13 : 178.537818 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : -1.404323 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 :-178.260800 - H12 C9 C10 H13 : -2.923561 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.893742583 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30789047193 1.5E-04 3.1E-03 -etot 2 Y Y 0 N -382.30810670697 2.2E-04 2.9E-05 4.8E-04 -etot 3 Y Y 0 N -382.30811542397 8.7E-06 6.7E-06 2.0E-04 -etot 4 Y Y 0 N -382.30811612865 7.0E-07 1.3E-06 3.0E-05 -etot 5 Y N 0 N -382.30811616675 3.8E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89374258303 - (E) Total one-electron terms..... -1400.55624794495 - (I) Total two-electron terms..... 572.35438919517 - (J) Coulomb.................... 630.19779280688 - (K) Exchange+Correlation....... -57.84340361171 - (L) Electronic energy............ -828.20185874978 (E+I) - (N) Total energy................. -382.30811616675 (A+L) - - SCFE: SCF energy: DFT -382.30811616675 hartrees iterations: 5 - - - HOMO energy: -0.15309 - LUMO energy: 0.03736 - - Orbital energies: - -10.02024 -10.02019 -10.00814 -10.00814 -10.00680 -10.00680 - -10.00607 -10.00593 -9.99232 -9.99225 -0.80953 -0.75398 - -0.71794 -0.69980 -0.66750 -0.58870 -0.55893 -0.53165 - -0.51017 -0.45743 -0.43933 -0.41060 -0.39792 -0.39601 - -0.37398 -0.35114 -0.34725 -0.32452 -0.31122 -0.29279 - -0.28747 -0.26353 -0.21243 -0.19507 -0.15309 0.03736 - 0.09034 0.11049 0.18209 0.27248 0.33221 0.34070 - 0.37934 0.38141 0.41099 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0007 Y= -0.0025 Z= -0.0260 Tot= 0.0261 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.007490E-04 -1.007497E-04 2.145028E-06 - 2 C2 -2.933598E-04 -2.472199E-04 4.530730E-06 - 3 C3 -1.946534E-04 3.890654E-05 -7.428749E-05 - 4 C4 -1.106190E-04 1.160217E-04 -2.765884E-04 - 5 C5 2.981657E-04 2.433043E-04 -2.064047E-05 - 6 H6 -3.402315E-05 -1.539432E-05 5.607341E-06 - 7 H7 -3.989446E-05 -2.745912E-05 -5.826547E-06 - 8 H8 3.595122E-05 1.664335E-05 -1.134447E-05 - 9 C9 1.395530E-05 1.986221E-04 2.632528E-03 - 10 C10 1.185803E-04 1.750842E-04 -5.714904E-03 - 11 H11 -1.606698E-04 3.772256E-05 1.938062E-03 - 12 H12 -6.025752E-05 8.434116E-05 -2.806808E-04 - 13 H13 3.048371E-05 -1.283694E-04 1.774256E-03 - 14 C14 9.800316E-05 -9.939247E-05 -4.318319E-06 - 15 H15 4.941862E-05 -8.645291E-05 2.264222E-07 - 16 C16 -7.526753E-05 -1.137863E-04 -5.442328E-07 - 17 H17 -1.742822E-05 -2.650181E-05 1.330289E-07 - 18 H18 1.300622E-05 -4.832805E-05 7.216155E-07 - 19 C19 1.890610E-04 -4.529521E-05 2.261752E-05 - 20 H20 3.989953E-05 2.800590E-05 -1.251282E-06 - ----------- ------------- ------------- ------------- - total 1.100853E-06 -2.972674E-07 -9.558107E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 30 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344528 - C9 H12 : 1.100406 C10 H11 : 1.096309 - C10 H13 : 1.096547 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.585161 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.966671 - H11 C10 C9 : 122.596963 H13 C10 C9 : 121.179606 - H13 C10 H11 : 116.071172 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 :-178.595677 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : -3.200579 C4 C9 C10 H13 :-178.537818 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 1.404323 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 178.260800 - H12 C9 C10 H13 : 2.923561 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.893742583 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30789046894 1.5E-04 3.1E-03 -etot 2 Y Y 0 N -382.30810670396 2.2E-04 2.9E-05 4.8E-04 -etot 3 Y Y 0 N -382.30811542095 8.7E-06 6.7E-06 2.0E-04 -etot 4 Y Y 0 N -382.30811612564 7.0E-07 1.3E-06 3.0E-05 -etot 5 Y N 0 N -382.30811616375 3.8E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89374258303 - (E) Total one-electron terms..... -1400.55624794225 - (I) Total two-electron terms..... 572.35438919548 - (J) Coulomb.................... 630.19779280388 - (K) Exchange+Correlation....... -57.84340360840 - (L) Electronic energy............ -828.20185874678 (E+I) - (N) Total energy................. -382.30811616375 (A+L) - - SCFE: SCF energy: DFT -382.30811616375 hartrees iterations: 5 - - - HOMO energy: -0.15309 - LUMO energy: 0.03736 - - Orbital energies: - -10.02024 -10.02019 -10.00814 -10.00814 -10.00680 -10.00680 - -10.00607 -10.00593 -9.99232 -9.99225 -0.80953 -0.75398 - -0.71794 -0.69980 -0.66750 -0.58870 -0.55893 -0.53165 - -0.51017 -0.45743 -0.43933 -0.41060 -0.39792 -0.39601 - -0.37398 -0.35114 -0.34725 -0.32452 -0.31122 -0.29279 - -0.28747 -0.26353 -0.21243 -0.19507 -0.15309 0.03736 - 0.09034 0.11049 0.18209 0.27248 0.33221 0.34070 - 0.37934 0.38141 0.41099 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0007 Y= -0.0025 Z= 0.0260 Tot= 0.0261 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.007495E-04 -1.007488E-04 -2.144334E-06 - 2 C2 -2.933594E-04 -2.472202E-04 -4.530727E-06 - 3 C3 -1.946538E-04 3.890547E-05 7.428837E-05 - 4 C4 -1.106179E-04 1.160239E-04 2.765879E-04 - 5 C5 2.981652E-04 2.433062E-04 2.063972E-05 - 6 H6 -3.402321E-05 -1.539408E-05 -5.607110E-06 - 7 H7 -3.989541E-05 -2.745911E-05 5.826382E-06 - 8 H8 3.595065E-05 1.664347E-05 1.134426E-05 - 9 C9 1.395675E-05 1.986204E-04 -2.632528E-03 - 10 C10 1.185799E-04 1.750830E-04 5.714907E-03 - 11 H11 -1.606698E-04 3.772267E-05 -1.938062E-03 - 12 H12 -6.025750E-05 8.434169E-05 2.806809E-04 - 13 H13 3.048386E-05 -1.283697E-04 -1.774256E-03 - 14 C14 9.800403E-05 -9.939211E-05 4.316437E-06 - 15 H15 4.941874E-05 -8.645295E-05 -2.261086E-07 - 16 C16 -7.526776E-05 -1.137864E-04 5.458116E-07 - 17 H17 -1.742817E-05 -2.650195E-05 -1.333638E-07 - 18 H18 1.300626E-05 -4.832799E-05 -7.215344E-07 - 19 C19 1.890619E-04 -4.529635E-05 -2.261728E-05 - 20 H20 3.989917E-05 2.800654E-05 1.251476E-06 - ----------- ------------- ------------- ------------- - total 1.102946E-06 -2.963210E-07 9.561859E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 31 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.122206 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.831877 H13 C10 C9 : 121.228248 - H13 C10 H11 : 115.939875 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.798146566 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30775554233 3.8E-05 8.0E-04 -etot 2 Y Y 0 N -382.30776749237 1.2E-05 2.2E-05 5.1E-04 -etot 3 Y Y 0 N -382.30777031528 2.8E-06 8.0E-06 3.8E-04 -etot 4 Y Y 0 N -382.30777237229 2.1E-06 2.1E-06 7.1E-05 -etot 5 Y N 0 N -382.30777245056 7.8E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.79814656578 - (E) Total one-electron terms..... -1400.38930152721 - (I) Total two-electron terms..... 572.28338251087 - (J) Coulomb.................... 630.12079594884 - (K) Exchange+Correlation....... -57.83741343796 - (L) Electronic energy............ -828.10591901634 (E+I) - (N) Total energy................. -382.30777245056 (A+L) - - SCFE: SCF energy: DFT -382.30777245056 hartrees iterations: 5 - - - HOMO energy: -0.15290 - LUMO energy: 0.03765 - - Orbital energies: - -10.02008 -10.02006 -10.00801 -10.00787 -10.00664 -10.00661 - -10.00590 -10.00576 -9.99303 -9.99222 -0.80936 -0.75369 - -0.71750 -0.69964 -0.66704 -0.58807 -0.55878 -0.53053 - -0.50964 -0.45643 -0.43906 -0.41041 -0.39692 -0.39585 - -0.37373 -0.35104 -0.34597 -0.32438 -0.31039 -0.29267 - -0.28716 -0.26341 -0.21228 -0.19492 -0.15290 0.03765 - 0.09049 0.11085 0.18238 0.27266 0.33218 0.33865 - 0.37777 0.37948 0.40334 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0034 Y= 0.0184 Z= 0.0000 Tot= 0.0187 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.033749E-04 -1.090439E-04 -1.346201E-10 - 2 C2 -2.968004E-04 -2.421492E-04 8.255211E-10 - 3 C3 -1.809585E-04 4.568195E-05 -3.642455E-11 - 4 C4 -1.241790E-04 2.066488E-05 -2.828840E-10 - 5 C5 2.671905E-04 2.087664E-04 1.497146E-10 - 6 H6 -3.262704E-05 -1.571917E-05 1.930223E-10 - 7 H7 -3.589140E-05 -3.092338E-05 -9.878552E-11 - 8 H8 5.601308E-06 -4.383437E-06 2.579376E-10 - 9 C9 5.718327E-04 -2.652756E-04 1.221742E-11 - 10 C10 1.887068E-02 -2.166098E-03 2.951016E-10 - 11 H11 -1.949694E-02 2.355538E-03 -1.128138E-10 - 12 H12 -3.504805E-05 1.947193E-04 -6.071517E-11 - 13 H13 9.025671E-05 4.102665E-04 1.623351E-10 - 14 C14 8.711621E-05 -1.050437E-04 1.387061E-10 - 15 H15 5.058691E-05 -8.662704E-05 1.367433E-10 - 16 C16 -7.162759E-05 -1.203674E-04 8.021070E-10 - 17 H17 -1.048131E-05 -2.673272E-05 -1.466780E-10 - 18 H18 9.693681E-06 -4.089953E-05 1.343115E-10 - 19 C19 1.782286E-04 -4.388268E-05 2.408177E-10 - 20 H20 4.045779E-05 2.527458E-05 1.799962E-10 - ----------- ------------- ------------- ------------- - total -9.530088E-06 3.766625E-06 2.655610E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 32 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.069786 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.453199 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.318553 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.004056977 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30768721672 4.3E-05 8.5E-04 -etot 2 Y Y 0 N -382.30769768748 1.0E-05 2.5E-05 5.8E-04 -etot 3 Y Y 0 N -382.30770370064 6.0E-06 7.8E-06 2.9E-04 -etot 4 Y Y 0 N -382.30770539742 1.7E-06 2.1E-06 6.7E-05 -etot 5 Y N 0 N -382.30770547746 8.0E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.00405697749 - (E) Total one-electron terms..... -1400.74870287872 - (I) Total two-electron terms..... 572.43694042376 - (J) Coulomb.................... 630.28701289080 - (K) Exchange+Correlation....... -57.85007246704 - (L) Electronic energy............ -828.31176245495 (E+I) - (N) Total energy................. -382.30770547746 (A+L) - - SCFE: SCF energy: DFT -382.30770547746 hartrees iterations: 5 - - - HOMO energy: -0.15330 - LUMO energy: 0.03717 - - Orbital energies: - -10.02034 -10.02031 -10.00841 -10.00823 -10.00696 -10.00693 - -10.00620 -10.00607 -9.99244 -9.99170 -0.80968 -0.75431 - -0.71849 -0.69993 -0.66803 -0.58940 -0.55908 -0.53293 - -0.51072 -0.45853 -0.43967 -0.41082 -0.39908 -0.39623 - -0.37421 -0.35128 -0.34856 -0.32465 -0.31205 -0.29292 - -0.28774 -0.26370 -0.21265 -0.19519 -0.15330 0.03717 - 0.09022 0.11034 0.18200 0.27238 0.33217 0.34202 - 0.37925 0.38336 0.41137 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0051 Y= -0.0203 Z= 0.0000 Tot= 0.0210 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.589589E-05 -8.798505E-05 1.473787E-10 - 2 C2 -2.924473E-04 -2.568745E-04 2.607736E-10 - 3 C3 -2.052585E-04 4.216618E-05 -4.518447E-10 - 4 C4 -6.957671E-05 1.774926E-04 4.435850E-10 - 5 C5 3.221522E-04 2.941907E-04 -4.687037E-10 - 6 H6 -3.302756E-05 -1.205415E-05 4.034535E-11 - 7 H7 -4.340683E-05 -2.353670E-05 -9.062334E-11 - 8 H8 6.094574E-05 3.868185E-05 1.703331E-10 - 9 C9 -7.462016E-04 4.853297E-04 9.392371E-10 - 10 C10 -2.166184E-02 2.900763E-03 5.997013E-10 - 11 H11 2.235413E-02 -2.794738E-03 -1.128423E-10 - 12 H12 -7.299368E-05 -2.012560E-05 -2.395964E-10 - 13 H13 -8.973634E-05 -3.399052E-04 3.947137E-10 - 14 C14 1.008748E-04 -1.001397E-04 2.741420E-10 - 15 H15 5.087019E-05 -8.632503E-05 1.256568E-10 - 16 C16 -7.807670E-05 -1.065114E-04 1.065912E-09 - 17 H17 -1.782660E-05 -2.701577E-05 -1.602839E-10 - 18 H18 1.422129E-05 -4.908999E-05 1.233006E-11 - 19 C19 2.001462E-04 -4.913871E-05 -1.397307E-12 - 20 H20 3.978047E-05 2.992106E-05 -3.806907E-11 - ----------- ------------- ------------- ------------- - total -7.138122E-05 1.510510E-05 2.910748E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 33 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.092684 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 124.021545 H13 C10 C9 : 121.228248 - H13 C10 H11 : 114.750207 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.862119097 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30815173688 3.3E-05 5.0E-04 -etot 2 Y Y 0 N -382.30816810795 1.6E-05 1.1E-05 1.7E-04 -etot 3 Y Y 0 N -382.30816819877 9.1E-08 4.7E-06 2.3E-04 -etot 4 Y N 0 N -382.30816900005 8.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.86211909743 - (E) Total one-electron terms..... -1400.49060186810 - (I) Total two-electron terms..... 572.32031377063 - (J) Coulomb.................... 630.16445300892 - (K) Exchange+Correlation....... -57.84413923829 - (L) Electronic energy............ -828.17028809748 (E+I) - (N) Total energy................. -382.30816900005 (A+L) - - SCFE: SCF energy: DFT -382.30816900005 hartrees iterations: 4 - - - HOMO energy: -0.15310 - LUMO energy: 0.03739 - - Orbital energies: - -10.02016 -10.02011 -10.00855 -10.00805 -10.00675 -10.00668 - -10.00599 -10.00585 -9.99252 -9.99238 -0.80946 -0.75393 - -0.71795 -0.69972 -0.66755 -0.58883 -0.55890 -0.53215 - -0.51041 -0.45755 -0.43909 -0.41072 -0.39815 -0.39580 - -0.37395 -0.35140 -0.34746 -0.32447 -0.31112 -0.29261 - -0.28746 -0.26356 -0.21251 -0.19499 -0.15310 0.03739 - 0.09042 0.11052 0.18215 0.27256 0.33194 0.34069 - 0.37929 0.38120 0.41135 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0027 Y= 0.0038 Z= 0.0000 Tot= 0.0047 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.563660E-05 -9.560469E-05 1.936988E-10 - 2 C2 -3.101459E-04 -2.442580E-04 3.351240E-10 - 3 C3 -1.988919E-04 3.323787E-05 4.647798E-10 - 4 C4 -1.845096E-04 1.020534E-05 -4.337799E-10 - 5 C5 3.568527E-04 3.053743E-04 -2.254013E-10 - 6 H6 -2.848538E-05 -1.109553E-05 1.044492E-10 - 7 H7 -3.963959E-05 -3.276568E-05 2.325700E-10 - 8 H8 3.623994E-06 1.027831E-04 1.848747E-10 - 9 C9 1.430609E-03 -4.263978E-04 -1.006957E-09 - 10 C10 -2.364483E-03 3.950228E-03 1.689330E-09 - 11 H11 2.419288E-03 -3.361235E-03 3.200546E-10 - 12 H12 4.480009E-05 2.761001E-04 1.293256E-10 - 13 H13 -1.522169E-03 -9.982744E-05 -6.363069E-11 - 14 C14 8.638469E-05 -1.029053E-04 3.143274E-10 - 15 H15 5.463735E-05 -8.708749E-05 1.217149E-10 - 16 C16 -7.809192E-05 -1.182331E-04 7.396707E-10 - 17 H17 -7.719120E-06 -2.656206E-05 -1.710943E-10 - 18 H18 1.074177E-05 -3.905858E-05 1.345533E-10 - 19 C19 1.846457E-04 -5.518561E-05 -3.798403E-10 - 20 H20 4.130988E-05 2.971039E-05 -5.669099E-11 - ----------- ------------- ------------- ------------- - total -5.606101E-06 7.422783E-06 2.627079E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 34 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.099922 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 121.281632 H13 C10 C9 : 121.228248 - H13 C10 H11 : 117.490119 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000001 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 179.999999 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.935396995 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30815795611 3.2E-05 4.7E-04 -etot 2 Y Y 0 N -382.30817479554 1.7E-05 7.5E-06 1.0E-04 -etot 3 Y Y 0 N -382.30817518225 3.9E-07 2.9E-06 1.4E-04 -etot 4 Y N 0 N -382.30817541909 2.4E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.93539699484 - (E) Total one-electron terms..... -1400.64324887476 - (I) Total two-electron terms..... 572.39967646084 - (J) Coulomb.................... 630.24271530880 - (K) Exchange+Correlation....... -57.84303884797 - (L) Electronic energy............ -828.24357241393 (E+I) - (N) Total energy................. -382.30817541909 (A+L) - - SCFE: SCF energy: DFT -382.30817541909 hartrees iterations: 4 - - - HOMO energy: -0.15306 - LUMO energy: 0.03746 - - Orbital energies: - -10.02020 -10.02018 -10.00812 -10.00755 -10.00685 -10.00679 - -10.00607 -10.00593 -9.99235 -9.99224 -0.80954 -0.75401 - -0.71797 -0.69982 -0.66745 -0.58855 -0.55892 -0.53118 - -0.50991 -0.45731 -0.43962 -0.41050 -0.39800 -0.39607 - -0.37395 -0.35104 -0.34688 -0.32452 -0.31131 -0.29292 - -0.28741 -0.26350 -0.21238 -0.19508 -0.15306 0.03746 - 0.09033 0.11071 0.18228 0.27253 0.33245 0.34076 - 0.37927 0.38175 0.40797 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0021 Y= -0.0031 Z= 0.0000 Tot= 0.0037 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.020326E-04 -1.054440E-04 4.431602E-10 - 2 C2 -2.808260E-04 -2.566846E-04 1.414877E-09 - 3 C3 -1.901749E-04 4.236747E-05 1.695243E-10 - 4 C4 -1.736826E-05 1.868438E-04 -1.182487E-10 - 5 C5 2.373106E-04 1.815705E-04 -4.699320E-10 - 6 H6 -3.349791E-05 -1.321950E-05 1.501629E-10 - 7 H7 -4.024657E-05 -2.022424E-05 -1.728527E-10 - 8 H8 6.723224E-05 -7.489534E-05 1.508322E-11 - 9 C9 -1.628147E-03 6.544311E-04 -6.495765E-10 - 10 C10 2.875911E-03 -3.865972E-03 3.716466E-10 - 11 H11 -2.678022E-03 3.567094E-03 -1.859285E-10 - 12 H12 -1.583814E-04 -1.058138E-04 -4.808771E-12 - 13 H13 1.444758E-03 1.858844E-04 -6.349210E-11 - 14 C14 9.502806E-05 -1.010403E-04 1.764051E-10 - 15 H15 4.433541E-05 -8.613127E-05 1.431695E-10 - 16 C16 -6.875491E-05 -1.073245E-04 1.095489E-09 - 17 H17 -1.461319E-05 -2.691206E-05 -2.308720E-10 - 18 H18 1.176495E-05 -4.522129E-05 -5.299165E-14 - 19 C19 1.978025E-04 -3.770216E-05 1.058790E-10 - 20 H20 3.743334E-05 2.635603E-05 9.587670E-11 - ----------- ------------- ------------- ------------- - total 3.576860E-06 -2.037820E-06 2.285509E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 35 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.096309 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.636374 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.116501 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : -1.642296 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 178.357704 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898184771 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818604572 5.3E-05 7.9E-04 -etot 2 Y Y 0 N -382.30822496801 3.9E-05 1.6E-05 1.9E-04 -etot 3 Y Y 0 N -382.30822730004 2.3E-06 4.7E-06 2.0E-04 -etot 4 Y N 0 N -382.30822787868 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89818477123 - (E) Total one-electron terms..... -1400.56584261042 - (I) Total two-electron terms..... 572.35942996051 - (J) Coulomb.................... 630.20300734729 - (K) Exchange+Correlation....... -57.84357738679 - (L) Electronic energy............ -828.20641264991 (E+I) - (N) Total energy................. -382.30822787868 (A+L) - - SCFE: SCF energy: DFT -382.30822787868 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 - -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 - -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 - -0.51016 -0.45743 -0.43935 -0.41059 -0.39794 -0.39608 - -0.37395 -0.35114 -0.34728 -0.32450 -0.31124 -0.29277 - -0.28745 -0.26352 -0.21244 -0.19504 -0.15308 0.03742 - 0.09038 0.11059 0.18220 0.27254 0.33224 0.34073 - 0.37938 0.38144 0.41093 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0001 Y= -0.0002 Z= 0.0126 Tot= 0.0126 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.976465E-05 -1.025063E-04 4.072834E-06 - 2 C2 -2.964130E-04 -2.496410E-04 -1.255912E-05 - 3 C3 -1.955288E-04 4.043625E-05 -1.881402E-06 - 4 C4 -1.000662E-04 1.051923E-04 4.044212E-04 - 5 C5 2.993004E-04 2.493672E-04 -6.133182E-06 - 6 H6 -3.141464E-05 -1.237544E-05 2.115666E-07 - 7 H7 -4.023173E-05 -2.737443E-05 3.873664E-06 - 8 H8 3.248958E-05 1.392063E-05 -1.484607E-05 - 9 C9 -1.075028E-04 8.401705E-05 -2.330944E-04 - 10 C10 3.192346E-04 9.525034E-05 1.939140E-03 - 11 H11 -2.060554E-04 5.785448E-05 -1.277198E-03 - 12 H12 -5.374301E-05 8.520034E-05 -6.905324E-04 - 13 H13 -1.649477E-05 4.815834E-05 -1.044736E-04 - 14 C14 9.083239E-05 -1.046656E-04 -2.940952E-06 - 15 H15 4.953861E-05 -8.591073E-05 -1.540962E-07 - 16 C16 -7.338352E-05 -1.124795E-04 6.370157E-08 - 17 H17 -1.077855E-05 -2.729552E-05 -8.893390E-07 - 18 H18 1.068261E-05 -4.176373E-05 9.531562E-07 - 19 C19 1.905684E-04 -4.334011E-05 -6.954881E-06 - 20 H20 3.971172E-05 2.815582E-05 -6.912394E-07 - ----------- ------------- ------------- ------------- - total 5.104137E-07 2.003774E-07 3.873955E-07 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 36 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.096309 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.636374 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.116501 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 1.642296 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 :-178.357704 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898184771 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818604447 5.3E-05 7.9E-04 -etot 2 Y Y 0 N -382.30822496677 3.9E-05 1.6E-05 1.9E-04 -etot 3 Y Y 0 N -382.30822729880 2.3E-06 4.7E-06 2.0E-04 -etot 4 Y N 0 N -382.30822787744 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89818477123 - (E) Total one-electron terms..... -1400.56584260592 - (I) Total two-electron terms..... 572.35942995725 - (J) Coulomb.................... 630.20300734256 - (K) Exchange+Correlation....... -57.84357738531 - (L) Electronic energy............ -828.20641264867 (E+I) - (N) Total energy................. -382.30822787744 (A+L) - - SCFE: SCF energy: DFT -382.30822787744 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 - -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 - -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 - -0.51016 -0.45743 -0.43935 -0.41059 -0.39794 -0.39608 - -0.37395 -0.35114 -0.34728 -0.32450 -0.31124 -0.29277 - -0.28745 -0.26352 -0.21244 -0.19504 -0.15308 0.03742 - 0.09038 0.11059 0.18220 0.27254 0.33224 0.34073 - 0.37938 0.38144 0.41093 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0001 Y= -0.0002 Z= -0.0126 Tot= 0.0126 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.976437E-05 -1.025064E-04 -4.072982E-06 - 2 C2 -2.964130E-04 -2.496407E-04 1.256079E-05 - 3 C3 -1.955300E-04 4.043579E-05 1.881702E-06 - 4 C4 -1.000662E-04 1.051936E-04 -4.044212E-04 - 5 C5 2.993017E-04 2.493656E-04 6.133584E-06 - 6 H6 -3.141468E-05 -1.237570E-05 -2.114494E-07 - 7 H7 -4.023095E-05 -2.737403E-05 -3.873638E-06 - 8 H8 3.248983E-05 1.392079E-05 1.484644E-05 - 9 C9 -1.075007E-04 8.401461E-05 2.330953E-04 - 10 C10 3.192350E-04 9.525095E-05 -1.939137E-03 - 11 H11 -2.060558E-04 5.785418E-05 1.277198E-03 - 12 H12 -5.374375E-05 8.520022E-05 6.905325E-04 - 13 H13 -1.649464E-05 4.815828E-05 1.044734E-04 - 14 C14 9.083250E-05 -1.046641E-04 2.939132E-06 - 15 H15 4.953892E-05 -8.591070E-05 1.539535E-07 - 16 C16 -7.338359E-05 -1.124796E-04 -6.176136E-08 - 17 H17 -1.077862E-05 -2.729574E-05 8.888914E-07 - 18 H18 1.068261E-05 -4.176376E-05 -9.531114E-07 - 19 C19 1.905687E-04 -4.334019E-05 6.954168E-06 - 20 H20 3.971121E-05 2.815605E-05 6.914370E-07 - ----------- ------------- ------------- ------------- - total 5.128895E-07 1.991607E-07 -3.817572E-07 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 37 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.088227 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 122.551279 - H13 C10 H11 : 114.801655 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 179.999999 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.918118484 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30813233784 3.3E-05 4.7E-04 -etot 2 Y Y 0 N -382.30814757667 1.5E-05 1.4E-05 2.4E-04 -etot 3 Y Y 0 N -382.30814767349 9.7E-08 6.0E-06 2.7E-04 -etot 4 Y Y 0 N -382.30814890756 1.2E-06 1.5E-06 6.2E-05 -etot 5 Y N 0 N -382.30814896022 5.3E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.91811848358 - (E) Total one-electron terms..... -1400.59382805770 - (I) Total two-electron terms..... 572.36756061390 - (J) Coulomb.................... 630.21283954971 - (K) Exchange+Correlation....... -57.84527893581 - (L) Electronic energy............ -828.22626744380 (E+I) - (N) Total energy................. -382.30814896022 (A+L) - - SCFE: SCF energy: DFT -382.30814896022 hartrees iterations: 5 - - - HOMO energy: -0.15318 - LUMO energy: 0.03730 - - Orbital energies: - -10.02039 -10.02028 -10.00860 -10.00816 -10.00688 -10.00686 - -10.00614 -10.00600 -9.99239 -9.99218 -0.80960 -0.75405 - -0.71803 -0.69985 -0.66765 -0.58902 -0.55906 -0.53230 - -0.51054 -0.45740 -0.43954 -0.41096 -0.39781 -0.39685 - -0.37400 -0.35174 -0.34690 -0.32459 -0.31115 -0.29309 - -0.28747 -0.26364 -0.21254 -0.19512 -0.15318 0.03730 - 0.09030 0.11047 0.18207 0.27243 0.33222 0.34040 - 0.37939 0.38130 0.41131 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0039 Y= -0.0071 Z= 0.0000 Tot= 0.0081 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.671648E-05 -1.007926E-04 1.644899E-10 - 2 C2 -2.709321E-04 -2.528054E-04 8.766651E-10 - 3 C3 -2.351598E-04 8.197253E-05 7.167565E-10 - 4 C4 6.792701E-05 1.621274E-04 -8.302841E-10 - 5 C5 3.253903E-04 2.383231E-04 -2.414762E-10 - 6 H6 -3.337434E-05 -6.183618E-06 1.068352E-10 - 7 H7 -4.387849E-05 -2.402774E-05 5.551092E-11 - 8 H8 1.742993E-05 2.849094E-05 3.100410E-11 - 9 C9 -6.151780E-04 1.506062E-03 -6.045228E-10 - 10 C10 5.263500E-03 -5.338012E-03 5.125418E-10 - 11 H11 1.193424E-04 -1.500494E-03 2.455857E-11 - 12 H12 -1.511025E-04 7.820402E-05 -1.709573E-10 - 13 H13 -4.811128E-03 5.505130E-03 6.678496E-11 - 14 C14 9.406495E-05 -1.054313E-04 1.994773E-10 - 15 H15 4.806210E-05 -8.579851E-05 1.145282E-10 - 16 C16 -7.417534E-05 -1.075576E-04 9.262253E-10 - 17 H17 -1.293417E-05 -2.712640E-05 -2.295299E-10 - 18 H18 1.201989E-05 -4.432693E-05 5.198721E-11 - 19 C19 1.704620E-04 -5.030758E-05 5.996619E-11 - 20 H20 3.785558E-05 3.156639E-05 2.006083E-10 - ----------- ------------- ------------- ------------- - total 4.907958E-06 -1.098779E-05 2.031169E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 38 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.104805 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 119.925073 - H13 C10 H11 : 117.427861 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.879117812 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30810878692 3.1E-05 5.2E-04 -etot 2 Y Y 0 N -382.30812406268 1.5E-05 1.0E-05 1.8E-04 -etot 3 Y Y 0 N -382.30812424392 1.8E-07 4.3E-06 2.5E-04 -etot 4 Y N 0 N -382.30812489500 6.5E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.87911781247 - (E) Total one-electron terms..... -1400.53839609943 - (I) Total two-electron terms..... 572.35115339196 - (J) Coulomb.................... 630.19308013416 - (K) Exchange+Correlation....... -57.84192674220 - (L) Electronic energy............ -828.18724270747 (E+I) - (N) Total energy................. -382.30812489500 (A+L) - - SCFE: SCF energy: DFT -382.30812489500 hartrees iterations: 4 - - - HOMO energy: -0.15298 - LUMO energy: 0.03755 - - Orbital energies: - -10.02013 -10.01992 -10.00805 -10.00760 -10.00673 -10.00671 - -10.00597 -10.00583 -9.99232 -9.99232 -0.80944 -0.75390 - -0.71787 -0.69972 -0.66735 -0.58837 -0.55879 -0.53105 - -0.50980 -0.45752 -0.43914 -0.41027 -0.39821 -0.39508 - -0.37393 -0.35053 -0.34765 -0.32443 -0.31128 -0.29246 - -0.28743 -0.26344 -0.21234 -0.19499 -0.15298 0.03755 - 0.09042 0.11077 0.18234 0.27262 0.33213 0.34101 - 0.37915 0.38156 0.40823 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0044 Y= 0.0048 Z= 0.0000 Tot= 0.0065 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.027183E-04 -9.782558E-05 3.741087E-10 - 2 C2 -2.972210E-04 -2.628503E-04 3.295546E-10 - 3 C3 -1.558464E-04 -5.140311E-06 2.452304E-11 - 4 C4 -2.515147E-04 2.372933E-05 1.140383E-10 - 5 C5 2.629627E-04 2.462500E-04 -4.964356E-10 - 6 H6 -2.536419E-05 -1.343836E-05 1.743308E-10 - 7 H7 -3.760529E-05 -2.533734E-05 1.734233E-10 - 8 H8 5.455959E-05 8.504292E-06 3.517210E-10 - 9 C9 3.926725E-04 -1.300636E-03 -2.500450E-10 - 10 C10 -5.355456E-03 5.621766E-03 2.699519E-09 - 11 H11 -3.882176E-05 1.477563E-03 1.705166E-10 - 12 H12 5.068733E-05 8.580131E-05 -9.971570E-11 - 13 H13 5.002476E-03 -5.364022E-03 2.942989E-11 - 14 C14 8.154295E-05 -1.119672E-04 3.078398E-10 - 15 H15 4.336218E-05 -8.537578E-05 1.060065E-10 - 16 C16 -6.689342E-05 -1.063676E-04 9.270204E-10 - 17 H17 -1.570619E-06 -2.792403E-05 -1.555539E-10 - 18 H18 8.457783E-06 -3.498876E-05 1.533186E-11 - 19 C19 1.918116E-04 -4.892973E-05 8.759709E-12 - 20 H20 3.627612E-05 2.706505E-05 1.259270E-10 - ----------- ------------- ------------- ------------- - total -2.765448E-06 5.876783E-06 4.930300E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 39 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.121385 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.651873 - H13 C10 H11 : 115.701061 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.785318107 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30776597076 3.6E-05 8.6E-04 -etot 2 Y Y 0 N -382.30777657741 1.1E-05 2.1E-05 4.9E-04 -etot 3 Y Y 0 N -382.30777894229 2.4E-06 7.8E-06 3.7E-04 -etot 4 Y Y 0 N -382.30778084569 1.9E-06 2.0E-06 6.7E-05 -etot 5 Y N 0 N -382.30778090444 5.9E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.78531810746 - (E) Total one-electron terms..... -1400.35909186104 - (I) Total two-electron terms..... 572.26599284914 - (J) Coulomb.................... 630.10356795107 - (K) Exchange+Correlation....... -57.83757510192 - (L) Electronic energy............ -828.09309901190 (E+I) - (N) Total energy................. -382.30778090444 (A+L) - - SCFE: SCF energy: DFT -382.30778090444 hartrees iterations: 5 - - - HOMO energy: -0.15295 - LUMO energy: 0.03758 - - Orbital energies: - -10.02030 -10.02010 -10.00806 -10.00788 -10.00673 -10.00672 - -10.00600 -10.00586 -9.99298 -9.99227 -0.80947 -0.75380 - -0.71749 -0.69974 -0.66690 -0.58817 -0.55867 -0.53103 - -0.50979 -0.45733 -0.43841 -0.41036 -0.39775 -0.39447 - -0.37391 -0.35085 -0.34665 -0.32447 -0.31046 -0.29258 - -0.28729 -0.26346 -0.21230 -0.19501 -0.15295 0.03758 - 0.09040 0.11082 0.18233 0.27258 0.32960 0.33959 - 0.37656 0.38104 0.40805 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0051 Y= 0.0128 Z= 0.0000 Tot= 0.0138 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.082825E-04 -1.080532E-04 -2.538778E-10 - 2 C2 -2.837527E-04 -2.335548E-04 1.376877E-09 - 3 C3 -2.144626E-04 7.236887E-05 -3.612663E-10 - 4 C4 4.068998E-05 9.604659E-05 -8.722556E-11 - 5 C5 3.003471E-04 2.344368E-04 7.182282E-10 - 6 H6 -3.493404E-05 -1.225518E-05 1.156816E-10 - 7 H7 -3.307731E-05 -2.816068E-05 1.265863E-10 - 8 H8 3.498432E-05 6.395513E-06 -2.695297E-10 - 9 C9 -7.260702E-04 9.041848E-04 2.190970E-10 - 10 C10 -4.741813E-03 1.772847E-02 9.544130E-11 - 11 H11 3.693807E-04 -7.839602E-05 4.843901E-11 - 12 H12 -6.150736E-05 7.087201E-06 1.591799E-10 - 13 H13 4.954648E-03 -1.820087E-02 3.617226E-10 - 14 C14 9.147853E-05 -1.048229E-04 1.961824E-10 - 15 H15 5.049490E-05 -8.590478E-05 1.139438E-10 - 16 C16 -7.414358E-05 -1.179707E-04 9.755916E-10 - 17 H17 -1.221207E-05 -2.663294E-05 -1.736885E-10 - 18 H18 1.078127E-05 -4.179899E-05 6.748753E-11 - 19 C19 1.876075E-04 -4.331422E-05 6.077081E-10 - 20 H20 4.083882E-05 2.823995E-05 -8.784761E-11 - ----------- ------------- ------------- ------------- - total 7.560489E-06 -4.495895E-06 3.948731E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 40 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.071134 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 120.784749 - H13 C10 H11 : 116.568185 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.016995387 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30775208228 4.1E-05 6.3E-04 -etot 2 Y Y 0 N -382.30776218842 1.0E-05 2.4E-05 5.4E-04 -etot 3 Y Y 0 N -382.30776779039 5.6E-06 7.6E-06 2.9E-04 -etot 4 Y Y 0 N -382.30776937859 1.6E-06 2.0E-06 6.3E-05 -etot 5 Y N 0 N -382.30776945304 7.4E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.01699538681 - (E) Total one-electron terms..... -1400.77923344312 - (I) Total two-electron terms..... 572.45446860327 - (J) Coulomb.................... 630.30435692912 - (K) Exchange+Correlation....... -57.84988832585 - (L) Electronic energy............ -828.32476483985 (E+I) - (N) Total energy................. -382.30776945304 (A+L) - - SCFE: SCF energy: DFT -382.30776945304 hartrees iterations: 5 - - - HOMO energy: -0.15324 - LUMO energy: 0.03723 - - Orbital energies: - -10.02030 -10.02010 -10.00840 -10.00818 -10.00685 -10.00684 - -10.00611 -10.00598 -9.99239 -9.99173 -0.80957 -0.75421 - -0.71852 -0.69984 -0.66819 -0.58929 -0.55922 -0.53236 - -0.51057 -0.45759 -0.44041 -0.41089 -0.39864 -0.39715 - -0.37403 -0.35150 -0.34787 -0.32457 -0.31201 -0.29299 - -0.28762 -0.26365 -0.21263 -0.19510 -0.15324 0.03723 - 0.09031 0.11037 0.18205 0.27246 0.33359 0.34193 - 0.38027 0.38287 0.41135 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0052 Y= -0.0159 Z= 0.0000 Tot= 0.0167 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.168047E-05 -8.988774E-05 3.284149E-11 - 2 C2 -3.038838E-04 -2.652745E-04 1.292294E-09 - 3 C3 -1.710530E-04 1.673953E-05 -3.102173E-10 - 4 C4 -2.399731E-04 9.648382E-05 -1.654503E-10 - 5 C5 2.882263E-04 2.685171E-04 -5.448704E-10 - 6 H6 -3.101861E-05 -1.544920E-05 5.602504E-11 - 7 H7 -4.694431E-05 -2.628342E-05 -9.195918E-14 - 8 H8 3.406473E-05 2.334573E-05 1.976164E-10 - 9 C9 5.634054E-04 -7.211681E-04 -3.843359E-10 - 10 C10 5.940568E-03 -1.999349E-02 2.109511E-09 - 11 H11 -3.724532E-04 1.637798E-04 2.115872E-10 - 12 H12 -4.042438E-05 1.719306E-04 1.622710E-12 - 13 H13 -5.993179E-03 2.070207E-02 3.994106E-10 - 14 C14 9.667472E-05 -9.968690E-05 4.013615E-11 - 15 H15 5.030128E-05 -8.690175E-05 1.083114E-10 - 16 C16 -7.575939E-05 -1.093038E-04 1.068174E-09 - 17 H17 -1.609957E-05 -2.665893E-05 -3.009563E-10 - 18 H18 1.353401E-05 -4.826016E-05 6.930379E-11 - 19 C19 1.927288E-04 -5.022116E-05 -2.257953E-10 - 20 H20 3.895865E-05 2.822306E-05 -1.623253E-10 - ----------- ------------- ------------- ------------- - total 1.935408E-05 -6.148849E-05 3.492791E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 41 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096547 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.218135 - H13 C10 H11 : 116.116505 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 :-178.383200 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 1.616800 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898269098 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818457512 5.5E-05 7.7E-04 -etot 2 Y Y 0 N -382.30822441883 4.0E-05 1.6E-05 1.6E-04 -etot 3 Y Y 0 N -382.30822680966 2.4E-06 4.7E-06 1.9E-04 -etot 4 Y N 0 N -382.30822739246 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89826909793 - (E) Total one-electron terms..... -1400.56596768760 - (I) Total two-electron terms..... 572.35947119721 - (J) Coulomb.................... 630.20304842792 - (K) Exchange+Correlation....... -57.84357723071 - (L) Electronic energy............ -828.20649649039 (E+I) - (N) Total energy................. -382.30822739246 (A+L) - - SCFE: SCF energy: DFT -382.30822739246 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 - -10.00603 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 - -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53166 - -0.51016 -0.45744 -0.43934 -0.41059 -0.39795 -0.39605 - -0.37395 -0.35114 -0.34729 -0.32450 -0.31124 -0.29277 - -0.28745 -0.26353 -0.21244 -0.19504 -0.15308 0.03742 - 0.09038 0.11059 0.18220 0.27254 0.33223 0.34073 - 0.37936 0.38145 0.41095 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0000 Y= -0.0004 Z= 0.0120 Tot= 0.0120 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.974999E-05 -1.023436E-04 -7.442851E-06 - 2 C2 -2.968325E-04 -2.493950E-04 4.340165E-05 - 3 C3 -1.958359E-04 3.983082E-05 -2.915537E-06 - 4 C4 -1.008878E-04 1.033619E-04 -6.354980E-04 - 5 C5 2.988996E-04 2.485933E-04 1.966300E-05 - 6 H6 -3.135414E-05 -1.241190E-05 -2.479409E-07 - 7 H7 -3.987767E-05 -2.737470E-05 -1.559806E-05 - 8 H8 3.352907E-05 1.349215E-05 -6.150400E-06 - 9 C9 -1.034608E-04 8.092673E-05 -2.710026E-04 - 10 C10 1.302910E-05 3.512954E-04 1.778388E-03 - 11 H11 1.815330E-05 2.230365E-05 -1.044354E-04 - 12 H12 -5.094387E-05 8.604869E-05 4.568634E-04 - 13 H13 5.815362E-05 -1.671129E-04 -1.267846E-03 - 14 C14 9.083863E-05 -1.048845E-04 4.714184E-07 - 15 H15 4.959501E-05 -8.588750E-05 -1.082310E-07 - 16 C16 -7.357680E-05 -1.125245E-04 6.890920E-07 - 17 H17 -1.050372E-05 -2.733356E-05 9.446650E-07 - 18 H18 1.064543E-05 -4.146163E-05 -1.312079E-06 - 19 C19 1.910045E-04 -4.319533E-05 1.539789E-05 - 20 H20 3.965786E-05 2.822025E-05 -9.402837E-08 - ----------- ------------- ------------- ------------- - total -1.693894E-08 1.477946E-07 3.168342E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 42 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096547 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.218135 - H13 C10 H11 : 116.116505 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 178.383200 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : -1.616800 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898269098 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818457510 5.5E-05 7.7E-04 -etot 2 Y Y 0 N -382.30822441881 4.0E-05 1.6E-05 1.6E-04 -etot 3 Y Y 0 N -382.30822680964 2.4E-06 4.7E-06 1.9E-04 -etot 4 Y N 0 N -382.30822739243 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89826909793 - (E) Total one-electron terms..... -1400.56596769319 - (I) Total two-electron terms..... 572.35947120283 - (J) Coulomb.................... 630.20304843353 - (K) Exchange+Correlation....... -57.84357723070 - (L) Electronic energy............ -828.20649649037 (E+I) - (N) Total energy................. -382.30822739243 (A+L) - - SCFE: SCF energy: DFT -382.30822739243 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 - -10.00603 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 - -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53166 - -0.51016 -0.45744 -0.43934 -0.41059 -0.39795 -0.39605 - -0.37395 -0.35114 -0.34729 -0.32450 -0.31124 -0.29277 - -0.28745 -0.26353 -0.21244 -0.19504 -0.15308 0.03742 - 0.09038 0.11059 0.18220 0.27254 0.33223 0.34073 - 0.37936 0.38145 0.41095 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0000 Y= -0.0004 Z= -0.0120 Tot= 0.0120 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.975069E-05 -1.023433E-04 7.443182E-06 - 2 C2 -2.968331E-04 -2.493946E-04 -4.340085E-05 - 3 C3 -1.958368E-04 3.983276E-05 2.915636E-06 - 4 C4 -1.008880E-04 1.033618E-04 6.354975E-04 - 5 C5 2.988989E-04 2.485936E-04 -1.966301E-05 - 6 H6 -3.135435E-05 -1.241209E-05 2.480120E-07 - 7 H7 -3.987740E-05 -2.737492E-05 1.559822E-05 - 8 H8 3.352888E-05 1.349206E-05 6.150619E-06 - 9 C9 -1.034596E-04 8.092821E-05 2.710026E-04 - 10 C10 1.302852E-05 3.512943E-04 -1.778389E-03 - 11 H11 1.815304E-05 2.230361E-05 1.044356E-04 - 12 H12 -5.094420E-05 8.604884E-05 -4.568635E-04 - 13 H13 5.815372E-05 -1.671128E-04 1.267846E-03 - 14 C14 9.083842E-05 -1.048843E-04 -4.707891E-07 - 15 H15 4.959516E-05 -8.588759E-05 1.084779E-07 - 16 C16 -7.357681E-05 -1.125247E-04 -6.873799E-07 - 17 H17 -1.050385E-05 -2.733358E-05 -9.449494E-07 - 18 H18 1.064544E-05 -4.146136E-05 1.312134E-06 - 19 C19 1.910047E-04 -4.319546E-05 -1.539778E-05 - 20 H20 3.965724E-05 2.822084E-05 9.422741E-08 - ----------- ------------- ------------- ------------- - total -1.941469E-08 1.512985E-07 -3.165555E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 43 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.126343 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.164592 - C16 C14 C1 : 126.593399 C16 C14 H15 : 119.242009 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.788070736 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30775614197 4.0E-05 7.4E-04 -etot 2 Y Y 0 N -382.30776721057 1.1E-05 2.3E-05 5.1E-04 -etot 3 Y Y 0 N -382.30777143750 4.2E-06 8.2E-06 3.1E-04 -etot 4 Y Y 0 N -382.30777332251 1.9E-06 1.6E-06 4.0E-05 -etot 5 Y N 0 N -382.30777331830 -4.2E-09 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.78807073579 - (E) Total one-electron terms..... -1400.36234280961 - (I) Total two-electron terms..... 572.26649875552 - (J) Coulomb.................... 630.10394844086 - (K) Exchange+Correlation....... -57.83744968534 - (L) Electronic energy............ -828.09584405409 (E+I) - (N) Total energy................. -382.30777331830 (A+L) - - SCFE: SCF energy: DFT -382.30777331830 hartrees iterations: 5 - - - HOMO energy: -0.15305 - LUMO energy: 0.03746 - - Orbital energies: - -10.02023 -10.02019 -10.00864 -10.00815 -10.00687 -10.00682 - -10.00610 -10.00596 -9.99235 -9.99201 -0.80950 -0.75363 - -0.71745 -0.69982 -0.66735 -0.58837 -0.55893 -0.53033 - -0.50965 -0.45647 -0.43868 -0.41060 -0.39792 -0.39563 - -0.37398 -0.35087 -0.34643 -0.32453 -0.31015 -0.29272 - -0.28716 -0.26345 -0.21230 -0.19510 -0.15305 0.03746 - 0.09032 0.11082 0.18239 0.27254 0.33145 0.33735 - 0.37548 0.37960 0.41040 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0016 Y= 0.0090 Z= 0.0000 Tot= 0.0091 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 2.736608E-04 5.752572E-05 3.428253E-10 - 2 C2 -3.389032E-04 -2.463603E-04 7.650647E-11 - 3 C3 -1.797218E-04 5.664128E-05 1.971382E-10 - 4 C4 -1.104393E-04 1.021425E-04 -2.782894E-10 - 5 C5 2.933235E-04 2.559890E-04 -4.150394E-10 - 6 H6 -3.758585E-05 -1.272374E-05 -4.669899E-11 - 7 H7 -3.733094E-05 -3.197196E-05 -6.612287E-11 - 8 H8 3.248103E-05 1.299351E-05 2.987876E-10 - 9 C9 -9.609345E-05 1.027299E-04 -8.479166E-10 - 10 C10 7.268026E-05 1.088203E-04 -6.292849E-10 - 11 H11 1.325898E-05 2.727851E-05 3.312028E-10 - 12 H12 -4.608153E-05 8.674584E-05 2.340204E-10 - 13 H13 -1.182408E-05 4.403701E-05 1.644497E-10 - 14 C14 1.811463E-02 -3.063426E-03 -1.211065E-09 - 15 H15 -1.873024E-02 2.954863E-03 -1.085047E-10 - 16 C16 6.759247E-04 -5.592636E-04 6.049466E-10 - 17 H17 -4.569748E-06 7.390395E-05 -5.302669E-11 - 18 H18 -8.070745E-05 -6.009993E-05 1.917238E-11 - 19 C19 1.219221E-04 8.123397E-05 -5.349783E-10 - 20 H20 3.555154E-05 5.553562E-06 1.545195E-11 - ----------- ------------- ------------- ------------- - total -4.005889E-05 -3.388124E-06 -1.906425E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 44 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.074495 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.715973 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.690628 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.014085442 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30772307412 3.9E-05 7.9E-04 -etot 2 Y Y 0 N -382.30773713872 1.4E-05 2.2E-05 5.0E-04 -etot 3 Y Y 0 N -382.30773937744 2.2E-06 8.4E-06 4.0E-04 -etot 4 Y Y 0 N -382.30774140491 2.0E-06 1.7E-06 4.1E-05 -etot 5 Y N 0 N -382.30774150615 1.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.01408544249 - (E) Total one-electron terms..... -1400.77583041043 - (I) Total two-electron terms..... 572.45400346179 - (J) Coulomb.................... 630.30402063104 - (K) Exchange+Correlation....... -57.85001716925 - (L) Electronic energy............ -828.32182694864 (E+I) - (N) Total energy................. -382.30774150615 (A+L) - - SCFE: SCF energy: DFT -382.30774150615 hartrees iterations: 5 - - - HOMO energy: -0.15313 - LUMO energy: 0.03737 - - Orbital energies: - -10.02023 -10.02015 -10.00808 -10.00764 -10.00675 -10.00671 - -10.00600 -10.00587 -9.99271 -9.99230 -0.80954 -0.75440 - -0.71854 -0.69975 -0.66769 -0.58907 -0.55893 -0.53320 - -0.51068 -0.45854 -0.43998 -0.41061 -0.39801 -0.39651 - -0.37396 -0.35159 -0.34802 -0.32450 -0.31230 -0.29286 - -0.28770 -0.26366 -0.21262 -0.19501 -0.15313 0.03737 - 0.09040 0.11037 0.18199 0.27250 0.33247 0.34314 - 0.37948 0.38607 0.41109 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0035 Y= -0.0086 Z= 0.0000 Tot= 0.0093 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -4.106301E-05 -2.739458E-04 -7.657626E-12 - 2 C2 -2.532009E-04 -2.591316E-04 5.607031E-10 - 3 C3 -2.040366E-04 3.396124E-05 2.203874E-10 - 4 C4 -9.026279E-05 9.910414E-05 -3.471034E-10 - 5 C5 2.949867E-04 2.416333E-04 -1.079347E-11 - 6 H6 -2.771278E-05 -1.447136E-05 -2.597403E-11 - 7 H7 -4.149673E-05 -2.354908E-05 -3.700335E-12 - 8 H8 3.633122E-05 1.588708E-05 2.812189E-10 - 9 C9 -9.265025E-05 1.011029E-04 -5.028710E-10 - 10 C10 7.550122E-05 1.165989E-04 -7.627432E-10 - 11 H11 1.592805E-05 2.679721E-05 3.548478E-10 - 12 H12 -5.317861E-05 8.695621E-05 1.668248E-10 - 13 H13 -1.212214E-05 4.595350E-05 3.110526E-11 - 14 C14 -2.072374E-02 3.558188E-03 -1.594057E-09 - 15 H15 2.150527E-02 -3.795639E-03 1.845971E-10 - 16 C16 -8.323699E-04 3.432034E-04 6.763764E-10 - 17 H17 -3.026806E-05 -1.274549E-04 2.139953E-10 - 18 H18 1.084287E-04 -2.976627E-05 -4.333853E-11 - 19 C19 2.587289E-04 -1.717690E-04 4.726023E-10 - 20 H20 4.336192E-05 4.833772E-05 1.553074E-10 - ----------- ------------- ------------- ------------- - total -6.357166E-05 2.199611E-05 1.972730E-11 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 45 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.095421 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 113.077698 - C16 C14 C1 : 126.593399 C16 C14 H15 : 120.328903 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.952029185 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30813837616 3.2E-05 4.5E-04 -etot 2 Y Y 0 N -382.30815370435 1.5E-05 7.7E-06 9.0E-05 -etot 3 Y Y 0 N -382.30815396596 2.6E-07 3.0E-06 1.4E-04 -etot 4 Y N 0 N -382.30815421840 2.5E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.95202918539 - (E) Total one-electron terms..... -1400.67009581327 - (I) Total two-electron terms..... 572.40991240947 - (J) Coulomb.................... 630.25484475352 - (K) Exchange+Correlation....... -57.84493234405 - (L) Electronic energy............ -828.26018340380 (E+I) - (N) Total energy................. -382.30815421840 (A+L) - - SCFE: SCF energy: DFT -382.30815421840 hartrees iterations: 4 - - - HOMO energy: -0.15307 - LUMO energy: 0.03742 - - Orbital energies: - -10.02012 -10.01961 -10.00826 -10.00807 -10.00672 -10.00656 - -10.00594 -10.00577 -9.99293 -9.99228 -0.80946 -0.75407 - -0.71798 -0.69972 -0.66740 -0.58909 -0.55884 -0.53222 - -0.51029 -0.45711 -0.43938 -0.41054 -0.39808 -0.39640 - -0.37389 -0.35167 -0.34786 -0.32443 -0.31111 -0.29257 - -0.28734 -0.26356 -0.21253 -0.19497 -0.15307 0.03742 - 0.09045 0.11049 0.18218 0.27262 0.33185 0.34055 - 0.37954 0.38251 0.41134 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0018 Y= -0.0030 Z= 0.0000 Tot= 0.0036 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -1.534559E-03 2.061753E-04 2.346599E-10 - 2 C2 -2.133654E-04 2.305891E-05 -7.191739E-10 - 3 C3 -2.725056E-04 3.123941E-05 -6.823483E-10 - 4 C4 -1.018707E-04 9.855043E-05 -5.262965E-11 - 5 C5 2.992051E-04 2.409751E-04 -3.109752E-10 - 6 H6 -3.300681E-05 -1.485062E-05 5.512196E-11 - 7 H7 -3.693889E-05 -5.570558E-06 6.606335E-12 - 8 H8 3.519824E-05 1.242770E-05 1.102043E-10 - 9 C9 -8.981374E-05 9.294303E-05 -2.595431E-10 - 10 C10 6.973655E-05 1.111577E-04 -4.611032E-10 - 11 H11 1.752997E-05 2.763870E-05 3.506615E-10 - 12 H12 -4.594133E-05 8.688619E-05 2.057040E-10 - 13 H13 -1.200947E-05 4.992165E-05 9.947009E-12 - 14 C14 -3.196766E-03 3.726786E-03 4.676851E-10 - 15 H15 3.314996E-03 -4.134074E-03 -2.747091E-10 - 16 C16 1.554324E-03 -4.957607E-04 1.790180E-09 - 17 H17 8.767917E-05 1.644307E-04 3.240232E-10 - 18 H18 5.495393E-06 -1.363040E-04 1.859026E-10 - 19 C19 7.786412E-05 -1.244644E-04 7.234314E-10 - 20 H20 6.811951E-05 3.408416E-05 2.268876E-10 - ----------- ------------- ------------- ------------- - total -6.627935E-06 -4.749216E-06 1.930532E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 46 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.106002 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 115.776901 - C16 C14 C1 : 126.593399 C16 C14 H15 : 117.629700 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.845661772 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30814099335 3.2E-05 4.8E-04 -etot 2 Y Y 0 N -382.30815559522 1.5E-05 1.1E-05 1.8E-04 -etot 3 Y Y 0 N -382.30815574858 1.5E-07 4.9E-06 2.4E-04 -etot 4 Y N 0 N -382.30815657133 8.2E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.84566177216 - (E) Total one-electron terms..... -1400.46372984715 - (I) Total two-electron terms..... 572.30991150366 - (J) Coulomb.................... 630.15217919343 - (K) Exchange+Correlation....... -57.84226768977 - (L) Electronic energy............ -828.15381834349 (E+I) - (N) Total energy................. -382.30815657133 (A+L) - - SCFE: SCF energy: DFT -382.30815657133 hartrees iterations: 4 - - - HOMO energy: -0.15310 - LUMO energy: 0.03742 - - Orbital energies: - -10.02072 -10.02023 -10.00811 -10.00782 -10.00700 -10.00681 - -10.00614 -10.00598 -9.99244 -9.99183 -0.80955 -0.75387 - -0.71793 -0.69982 -0.66762 -0.58832 -0.55899 -0.53109 - -0.51003 -0.45775 -0.43932 -0.41065 -0.39796 -0.39565 - -0.37403 -0.35078 -0.34652 -0.32457 -0.31130 -0.29297 - -0.28752 -0.26351 -0.21236 -0.19511 -0.15310 0.03742 - 0.09030 0.11074 0.18225 0.27246 0.33251 0.34087 - 0.37821 0.38090 0.40986 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0015 Y= 0.0032 Z= 0.0000 Tot= 0.0035 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.663203E-03 -3.638509E-04 -9.176268E-11 - 2 C2 -3.840308E-04 -5.153960E-04 3.431975E-10 - 3 C3 -1.166736E-04 4.894817E-05 3.093763E-10 - 4 C4 -1.006424E-04 1.100949E-04 -4.414905E-10 - 5 C5 2.954238E-04 2.600536E-04 -2.979066E-11 - 6 H6 -2.696163E-05 -9.796218E-06 7.724547E-11 - 7 H7 -3.916978E-05 -5.041930E-05 4.716574E-11 - 8 H8 3.192955E-05 1.325395E-05 -4.273305E-12 - 9 C9 -9.523070E-05 1.104498E-04 -3.268004E-11 - 10 C10 7.564481E-05 1.111277E-04 -8.806520E-10 - 11 H11 8.259563E-06 2.746366E-05 4.055469E-10 - 12 H12 -5.019184E-05 8.553537E-05 2.099305E-10 - 13 H13 -1.011817E-05 3.680724E-05 1.229193E-10 - 14 C14 3.636894E-03 -4.137117E-03 1.451014E-10 - 15 H15 -3.376268E-03 4.120386E-03 1.480532E-10 - 16 C16 -1.733453E-03 2.531280E-04 -1.330318E-09 - 17 H17 -1.092496E-04 -2.164296E-04 4.410688E-10 - 18 H18 5.868483E-06 5.667579E-05 4.805746E-10 - 19 C19 2.973475E-04 4.480897E-05 2.994082E-10 - 20 H20 1.907307E-05 2.300183E-05 7.488387E-11 - ----------- ------------- ------------- ------------- - total -8.345597E-06 8.726128E-06 2.935049E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 47 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100724 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.426266 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.963647 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 :-178.487175 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 1.512825 H15 C14 C16 H17 : 178.425662 - H15 C14 C16 H18 : -1.574338 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898120821 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818283293 5.0E-05 6.6E-04 -etot 2 Y Y 0 N -382.30821855172 3.6E-05 1.5E-05 1.9E-04 -etot 3 Y Y 0 N -382.30822056116 2.0E-06 4.7E-06 1.9E-04 -etot 4 Y N 0 N -382.30822114334 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89812082139 - (E) Total one-electron terms..... -1400.56573661641 - (I) Total two-electron terms..... 572.35939465168 - (J) Coulomb.................... 630.20297373227 - (K) Exchange+Correlation....... -57.84357908059 - (L) Electronic energy............ -828.20634196473 (E+I) - (N) Total energy................. -382.30822114334 (A+L) - - SCFE: SCF energy: DFT -382.30822114334 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02018 -10.02014 -10.00807 -10.00806 -10.00677 -10.00677 - -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 - -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 - -0.51016 -0.45743 -0.43934 -0.41059 -0.39795 -0.39607 - -0.37395 -0.35114 -0.34729 -0.32450 -0.31123 -0.29277 - -0.28745 -0.26351 -0.21244 -0.19504 -0.15308 0.03742 - 0.09038 0.11060 0.18219 0.27252 0.33224 0.34072 - 0.37938 0.38142 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0001 Y= 0.0001 Z= 0.0103 Tot= 0.0103 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.391207E-05 -9.221214E-05 -1.161540E-04 - 2 C2 -2.958389E-04 -2.484661E-04 -1.241009E-04 - 3 C3 -1.946232E-04 4.223534E-05 -8.414075E-07 - 4 C4 -9.937887E-05 1.033645E-04 -4.969387E-06 - 5 C5 2.972291E-04 2.497916E-04 1.018283E-06 - 6 H6 -3.197988E-05 -1.294067E-05 3.039753E-06 - 7 H7 -4.003854E-05 -2.743068E-05 1.112125E-05 - 8 H8 3.314893E-05 1.300211E-05 -8.032429E-07 - 9 C9 -9.112606E-05 1.037482E-04 2.068229E-07 - 10 C10 7.349122E-05 1.124034E-04 1.974364E-07 - 11 H11 1.100334E-05 2.722789E-05 -1.613439E-07 - 12 H12 -4.932694E-05 8.657572E-05 4.207870E-09 - 13 H13 -1.074082E-05 4.176000E-05 -1.087962E-07 - 14 C14 3.197746E-04 -1.376366E-04 2.216786E-03 - 15 H15 -1.533846E-04 -4.642330E-05 -1.522904E-03 - 16 C16 -8.801388E-05 -1.263976E-04 -2.783259E-04 - 17 H17 -1.518341E-05 -2.855997E-05 -6.903231E-04 - 18 H18 1.053054E-05 -4.359753E-05 4.567078E-04 - 19 C19 1.903412E-04 -4.365894E-05 4.328463E-05 - 20 H20 3.952428E-05 2.776405E-05 3.045930E-06 - ----------- ------------- ------------- ------------- - total -6.798641E-07 5.493614E-07 -3.279609E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 48 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100724 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.426266 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.963647 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 178.487175 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : -1.512825 H15 C14 C16 H17 :-178.425662 - H15 C14 C16 H18 : 1.574338 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898120821 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818283199 5.0E-05 6.6E-04 -etot 2 Y Y 0 N -382.30821855078 3.6E-05 1.5E-05 1.9E-04 -etot 3 Y Y 0 N -382.30822056022 2.0E-06 4.7E-06 1.9E-04 -etot 4 Y N 0 N -382.30822114239 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89812082139 - (E) Total one-electron terms..... -1400.56573662093 - (I) Total two-electron terms..... 572.35939465715 - (J) Coulomb.................... 630.20297373680 - (K) Exchange+Correlation....... -57.84357907966 - (L) Electronic energy............ -828.20634196378 (E+I) - (N) Total energy................. -382.30822114239 (A+L) - - SCFE: SCF energy: DFT -382.30822114239 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02018 -10.02014 -10.00807 -10.00806 -10.00677 -10.00677 - -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 - -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 - -0.51016 -0.45743 -0.43934 -0.41059 -0.39795 -0.39607 - -0.37395 -0.35114 -0.34729 -0.32450 -0.31123 -0.29277 - -0.28745 -0.26351 -0.21244 -0.19504 -0.15308 0.03742 - 0.09038 0.11060 0.18219 0.27252 0.33224 0.34072 - 0.37938 0.38142 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0001 Y= 0.0001 Z= -0.0103 Tot= 0.0103 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 9.391083E-05 -9.221281E-05 1.161547E-04 - 2 C2 -2.958399E-04 -2.484665E-04 1.241008E-04 - 3 C3 -1.946240E-04 4.223673E-05 8.416252E-07 - 4 C4 -9.937940E-05 1.033635E-04 4.968699E-06 - 5 C5 2.972298E-04 2.497919E-04 -1.018461E-06 - 6 H6 -3.198034E-05 -1.294097E-05 -3.039976E-06 - 7 H7 -4.003799E-05 -2.743070E-05 -1.112132E-05 - 8 H8 3.314872E-05 1.300208E-05 8.035453E-07 - 9 C9 -9.112612E-05 1.037488E-04 -2.080952E-07 - 10 C10 7.349147E-05 1.124024E-04 -1.989485E-07 - 11 H11 1.100343E-05 2.722779E-05 1.620188E-07 - 12 H12 -4.932692E-05 8.657560E-05 -3.711503E-09 - 13 H13 -1.074079E-05 4.176028E-05 1.089388E-07 - 14 C14 3.197726E-04 -1.376358E-04 -2.216786E-03 - 15 H15 -1.533846E-04 -4.642327E-05 1.522904E-03 - 16 C16 -8.801386E-05 -1.263982E-04 2.783280E-04 - 17 H17 -1.518371E-05 -2.856042E-05 6.903234E-04 - 18 H18 1.053046E-05 -4.359698E-05 -4.567078E-04 - 19 C19 1.903414E-04 -4.365965E-05 -4.328454E-05 - 20 H20 3.952411E-05 2.776393E-05 -3.045921E-06 - ----------- ------------- ------------- ------------- - total -6.847934E-07 5.476630E-07 3.280998E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 49 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.442198 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.407333 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.073666 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 118.493579 - C19 C1 C14 : 118.467282 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 121.915503 - C19 C5 H8 : 118.319905 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 119.590918 - H20 C19 C1 : 119.264088 H20 C19 C5 : 121.144994 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.462707207 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.831E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30710509081 9.2E-05 1.2E-03 -etot 2 Y Y 0 N -382.30721647494 1.1E-04 3.2E-05 4.4E-04 -etot 3 Y Y 0 N -382.30721953150 3.1E-06 1.4E-05 4.8E-04 -etot 4 Y Y 0 N -382.30722489064 5.4E-06 3.8E-06 6.4E-05 -etot 5 Y N 0 N -382.30722508660 2.0E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.46270720729 - (E) Total one-electron terms..... -1399.70529789473 - (I) Total two-electron terms..... 571.93536560084 - (J) Coulomb.................... 629.77485620266 - (K) Exchange+Correlation....... -57.83949060182 - (L) Electronic energy............ -827.76993229389 (E+I) - (N) Total energy................. -382.30722508660 (A+L) - - SCFE: SCF energy: DFT -382.30722508660 hartrees iterations: 5 - - - HOMO energy: -0.15219 - LUMO energy: 0.03697 - - Orbital energies: - -10.02032 -10.01991 -10.00818 -10.00749 -10.00692 -10.00684 - -10.00623 -10.00568 -9.99222 -9.99214 -0.80772 -0.75339 - -0.71757 -0.69991 -0.66650 -0.58798 -0.56083 -0.53154 - -0.50933 -0.45766 -0.43955 -0.41184 -0.39806 -0.39578 - -0.37553 -0.34975 -0.34810 -0.32308 -0.31105 -0.29107 - -0.28902 -0.26297 -0.21216 -0.19484 -0.15219 0.03697 - 0.08922 0.11058 0.18191 0.27034 0.33443 0.34314 - 0.37796 0.38157 0.41060 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0010 Y= -0.0085 Z= 0.0000 Tot= 0.0086 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.271040E-02 6.294713E-03 8.906320E-11 - 2 C2 2.526661E-03 -3.484934E-04 -4.876388E-10 - 3 C3 1.036346E-04 1.253570E-03 -5.436469E-10 - 4 C4 -9.039802E-04 -1.771060E-03 2.033873E-10 - 5 C5 8.149014E-03 -4.469665E-03 1.569349E-10 - 6 H6 1.481041E-04 -1.408746E-04 -2.084770E-10 - 7 H7 -8.710821E-05 -2.805094E-06 -8.004716E-12 - 8 H8 -4.450790E-04 1.415891E-03 3.466355E-10 - 9 C9 2.247809E-04 4.281857E-05 -4.795263E-11 - 10 C10 1.000599E-04 1.794900E-04 -1.018100E-09 - 11 H11 -4.143661E-06 1.291745E-05 -1.771693E-10 - 12 H12 -4.281000E-05 4.545614E-06 -3.382084E-10 - 13 H13 -2.212757E-05 3.386035E-05 1.682361E-10 - 14 C14 -2.917192E-04 1.417324E-04 -1.573023E-10 - 15 H15 -5.948825E-06 -1.931671E-04 1.726697E-10 - 16 C16 -1.215509E-04 -4.776639E-04 1.312406E-09 - 17 H17 1.795352E-05 -2.840181E-05 1.225472E-10 - 18 H18 -3.514014E-05 -4.287439E-05 -2.008257E-10 - 19 C19 -4.193605E-02 3.860459E-03 5.591692E-12 - 20 H20 1.987776E-02 -5.765385E-03 -2.659099E-10 - ----------- ------------- ------------- ------------- - total -3.729038E-05 -3.946355E-07 -8.757635E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 50 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.402918 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.397497 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.123725 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.065240 - C19 C1 C14 : 119.895620 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 119.791089 - C19 C5 H8 : 120.444319 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 123.143671 - H20 C19 C1 : 118.730765 H20 C19 C5 : 118.125564 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 179.999999 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000001 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.339404718 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.795E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30711621606 9.5E-05 1.4E-03 -etot 2 Y Y 0 N -382.30723457126 1.2E-04 3.1E-05 4.4E-04 -etot 3 Y Y 0 N -382.30723948328 4.9E-06 1.3E-05 5.0E-04 -etot 4 Y Y 0 N -382.30724350211 4.0E-06 3.7E-06 6.0E-05 -etot 5 Y N 0 N -382.30724352580 2.4E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.33940471808 - (E) Total one-electron terms..... -1401.43060445427 - (I) Total two-electron terms..... 572.78395621039 - (J) Coulomb.................... 630.63198077871 - (K) Exchange+Correlation....... -57.84802456832 - (L) Electronic energy............ -828.64664824388 (E+I) - (N) Total energy................. -382.30724352580 (A+L) - - SCFE: SCF energy: DFT -382.30724352580 hartrees iterations: 5 - - - HOMO energy: -0.15401 - LUMO energy: 0.03780 - - Orbital energies: - -10.02052 -10.02002 -10.00871 -10.00795 -10.00692 -10.00678 - -10.00626 -10.00564 -9.99264 -9.99252 -0.81143 -0.75461 - -0.71839 -0.69963 -0.66862 -0.58941 -0.55728 -0.53193 - -0.51085 -0.45742 -0.43946 -0.40952 -0.39788 -0.39640 - -0.37217 -0.35260 -0.34635 -0.32603 -0.31152 -0.29492 - -0.28477 -0.26414 -0.21276 -0.19523 -0.15401 0.03780 - 0.09141 0.11060 0.18255 0.27478 0.32729 0.33927 - 0.37997 0.38165 0.41040 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0046 Y= 0.0094 Z= 0.0000 Tot= 0.0104 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -1.345118E-02 -7.719400E-03 2.785962E-10 - 2 C2 -3.273206E-03 -1.775174E-04 -7.478673E-10 - 3 C3 -5.397503E-04 -1.216554E-03 -6.174404E-10 - 4 C4 7.373157E-04 2.015984E-03 2.316075E-11 - 5 C5 -7.354775E-03 4.786971E-03 1.031627E-09 - 6 H6 -2.202633E-04 1.194987E-04 1.154138E-10 - 7 H7 7.096935E-06 -4.898706E-05 -3.161532E-11 - 8 H8 5.054000E-04 -1.365085E-03 1.109188E-10 - 9 C9 -4.097202E-04 1.996393E-04 7.645291E-12 - 10 C10 5.923662E-05 5.791206E-05 8.051632E-10 - 11 H11 1.452189E-05 4.247351E-05 1.837208E-10 - 12 H12 -7.288644E-05 1.692237E-04 6.389928E-12 - 13 H13 2.714668E-06 3.680063E-05 -6.747419E-11 - 14 C14 4.802097E-04 -3.621493E-04 5.310853E-10 - 15 H15 1.164586E-04 3.481402E-05 2.320146E-10 - 16 C16 -3.188062E-05 2.472934E-04 1.163843E-09 - 17 H17 -3.699599E-05 -2.169402E-05 2.091075E-10 - 18 H18 5.647634E-05 -3.659360E-05 1.789912E-10 - 19 C19 4.073828E-02 -1.456128E-03 2.685278E-12 - 20 H20 -1.732742E-02 4.702988E-03 2.469622E-11 - ----------- ------------- ------------- ------------- - total -3.721901E-07 9.490208E-06 3.440662E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 51 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.440309 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.376185 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.107521 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.007894 - C19 C1 C14 : 119.952966 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 121.061820 - C19 C5 H8 : 119.173588 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.930286 - H20 C19 C1 : 116.941101 H20 C19 C5 : 121.128613 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 179.999999 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.990025844 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.800E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30705579653 1.3E-04 2.2E-03 -etot 2 Y Y 0 N -382.30727219873 2.2E-04 5.5E-05 1.1E-03 -etot 3 Y Y 0 N -382.30729210077 2.0E-05 2.3E-05 6.8E-04 -etot 4 Y Y 0 N -382.30730403236 1.2E-05 9.3E-06 2.2E-04 -etot 5 Y Y 0 N -382.30730492462 8.9E-07 4.2E-06 1.2E-04 -etot 6 N N 0 N -382.30730364209 -1.3E-06 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.99002584358 - (E) Total one-electron terms..... -1400.73861829544 - (I) Total two-electron terms..... 572.44128880976 - (J) Coulomb.................... 630.28663319995 - (K) Exchange+Correlation....... -57.84534439019 - (L) Electronic energy............ -828.29732948568 (E+I) - (N) Total energy................. -382.30730364209 (A+L) - - SCFE: SCF energy: DFT -382.30730364209 hartrees iterations: 6 - - - HOMO energy: -0.15176 - LUMO energy: 0.03575 - - Orbital energies: - -10.02040 -10.01949 -10.00875 -10.00806 -10.00734 -10.00653 - -10.00626 -10.00576 -9.99291 -9.99228 -0.80999 -0.75337 - -0.71866 -0.70180 -0.66681 -0.58880 -0.55809 -0.53167 - -0.51034 -0.45776 -0.43995 -0.40883 -0.39792 -0.39634 - -0.37470 -0.35181 -0.34753 -0.32487 -0.31111 -0.29370 - -0.28515 -0.26293 -0.21318 -0.19777 -0.15176 0.03575 - 0.09378 0.11100 0.18137 0.27330 0.32960 0.33865 - 0.37928 0.38112 0.41159 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0090 Y= -0.0235 Z= 0.0000 Tot= 0.0252 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 2.396419E-03 1.024001E-02 1.294835E-09 - 2 C2 2.474834E-03 -3.896035E-03 -8.082599E-10 - 3 C3 1.073170E-03 3.897253E-03 -1.179759E-09 - 4 C4 -5.586528E-03 7.811090E-04 -6.924994E-10 - 5 C5 3.530150E-04 2.076832E-02 -2.861441E-10 - 6 H6 -2.360059E-04 5.382354E-05 -2.783403E-10 - 7 H7 -2.866063E-06 -1.176122E-06 -2.672186E-11 - 8 H8 -5.573626E-04 7.611989E-04 1.134992E-10 - 9 C9 -1.149166E-04 -4.131960E-04 -8.078967E-10 - 10 C10 2.214019E-04 2.106742E-04 -1.890351E-10 - 11 H11 8.205111E-06 1.933693E-05 -8.194775E-11 - 12 H12 -4.375259E-05 7.184480E-05 1.111069E-10 - 13 H13 -1.070902E-05 4.075115E-05 1.198640E-10 - 14 C14 1.606507E-03 2.117102E-03 8.909033E-10 - 15 H15 1.729420E-04 -1.785156E-04 -1.735402E-10 - 16 C16 -4.208113E-04 -2.728901E-04 1.434652E-09 - 17 H17 -2.536803E-05 -2.532037E-05 3.638826E-10 - 18 H18 5.572160E-05 -2.595073E-05 -3.470890E-10 - 19 C19 3.778098E-03 -3.938530E-02 -1.037973E-10 - 20 H20 -5.124400E-03 5.210268E-03 1.305968E-10 - ----------- ------------- ------------- ------------- - total 1.759459E-05 -2.668684E-05 -5.156907E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 52 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.404857 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.428180 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.090372 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 118.590365 - C19 C1 C14 : 118.370495 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.659679 - C19 C5 H8 : 119.575729 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 120.749955 - H20 C19 C1 : 121.133953 H20 C19 C5 : 118.116091 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000001 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 179.999999 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.820842944 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.818E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30709618379 1.3E-04 2.2E-03 -etot 2 Y Y 0 N -382.30730933612 2.1E-04 5.4E-05 1.2E-03 -etot 3 Y Y 0 N -382.30733028769 2.1E-05 2.3E-05 7.9E-04 -etot 4 Y Y 0 N -382.30734118109 1.1E-05 9.4E-06 2.2E-04 -etot 5 Y Y 0 N -382.30734193714 7.6E-07 3.8E-06 8.8E-05 -etot 6 N N 0 N -382.30734247094 5.3E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.82084294449 - (E) Total one-electron terms..... -1400.41577840050 - (I) Total two-electron terms..... 572.28759298508 - (J) Coulomb.................... 630.13026152681 - (K) Exchange+Correlation....... -57.84266854173 - (L) Electronic energy............ -828.12818541542 (E+I) - (N) Total energy................. -382.30734247094 (A+L) - - SCFE: SCF energy: DFT -382.30734247094 hartrees iterations: 6 - - - HOMO energy: -0.15436 - LUMO energy: 0.03911 - - Orbital energies: - -10.02087 -10.01998 -10.00814 -10.00745 -10.00703 -10.00642 - -10.00620 -10.00559 -9.99236 -9.99173 -0.80922 -0.75464 - -0.71740 -0.69799 -0.66805 -0.58865 -0.55964 -0.53164 - -0.51008 -0.45714 -0.43877 -0.41260 -0.39801 -0.39583 - -0.37332 -0.35091 -0.34639 -0.32430 -0.31138 -0.29333 - -0.28773 -0.26420 -0.21190 -0.19237 -0.15436 0.03911 - 0.08702 0.11043 0.18309 0.27192 0.33330 0.34296 - 0.37893 0.38193 0.40887 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0104 Y= 0.0233 Z= 0.0000 Tot= 0.0255 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -3.186377E-03 -1.113730E-02 -1.903612E-10 - 2 C2 -3.071553E-03 3.384475E-03 1.027254E-10 - 3 C3 -1.441117E-03 -3.800095E-03 -5.215624E-10 - 4 C4 5.277311E-03 -4.682501E-04 -3.148068E-10 - 5 C5 -4.057898E-04 -1.705309E-02 1.734158E-10 - 6 H6 1.740656E-04 -8.330471E-05 -1.224917E-11 - 7 H7 -7.363171E-05 -5.283794E-05 1.225898E-10 - 8 H8 6.149737E-04 -6.569056E-04 -1.939153E-10 - 9 C9 -7.259973E-05 5.830377E-04 -6.911535E-12 - 10 C10 -6.885577E-05 2.592088E-05 -5.062774E-10 - 11 H11 1.908190E-05 3.585821E-05 -1.149802E-10 - 12 H12 -5.609265E-05 1.007139E-04 1.869435E-10 - 13 H13 -1.106731E-05 4.732561E-05 1.768808E-10 - 14 C14 -1.465323E-03 -2.438486E-03 -6.471420E-11 - 15 H15 -7.451821E-05 4.518859E-06 1.324788E-10 - 16 C16 2.773838E-04 3.367712E-05 1.213746E-09 - 17 H17 -4.914733E-06 -2.515056E-05 -9.583573E-11 - 18 H18 -3.293913E-05 -6.231943E-05 -1.523648E-10 - 19 C19 -1.597583E-03 3.649633E-02 1.851831E-10 - 20 H20 5.245898E-03 -4.917087E-03 -6.293195E-11 - ----------- ------------- ------------- ------------- - total 4.635138E-05 1.703161E-05 5.705244E-11 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 53 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422693 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402424 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098980 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.784048 - C19 C1 C14 : 119.166059 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.850929 - C19 C5 H8 : 119.372646 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.317924 - H20 C19 C1 : 118.973446 H20 C19 C5 : 119.583636 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 2.551524 C1 C19 C5 H8 :-178.702833 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : -2.475897 C2 C1 C19 H20 :-178.393849 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 1.204518 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : -1.259236 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 178.444987 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 178.680455 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 :-178.795482 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : -2.809370 - C9 C4 C5 C19 : 178.740764 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 2.762503 - H15 C14 C1 C19 : -1.220383 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 178.779617 - - nuclear repulsion energy....... 445.891555724 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30781691772 1.6E-04 3.3E-03 -etot 2 Y Y 0 N -382.30807076123 2.5E-04 3.1E-05 5.5E-04 -etot 3 Y Y 0 N -382.30808130670 1.1E-05 7.0E-06 1.8E-04 -etot 4 Y Y 0 N -382.30808205059 7.4E-07 1.5E-06 3.7E-05 -etot 5 Y N 0 N -382.30808210828 5.8E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89155572368 - (E) Total one-electron terms..... -1400.55227581604 - (I) Total two-electron terms..... 572.35263798408 - (J) Coulomb.................... 630.19605671127 - (K) Exchange+Correlation....... -57.84341872719 - (L) Electronic energy............ -828.19963783196 (E+I) - (N) Total energy................. -382.30808210828 (A+L) - - SCFE: SCF energy: DFT -382.30808210828 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03740 - - Orbital energies: - -10.02022 -10.02017 -10.00812 -10.00812 -10.00679 -10.00678 - -10.00605 -10.00590 -9.99231 -9.99230 -0.80950 -0.75398 - -0.71796 -0.69976 -0.66750 -0.58868 -0.55891 -0.53167 - -0.51015 -0.45743 -0.43934 -0.41057 -0.39795 -0.39607 - -0.37393 -0.35114 -0.34728 -0.32449 -0.31125 -0.29279 - -0.28743 -0.26351 -0.21244 -0.19503 -0.15308 0.03740 - 0.09023 0.11059 0.18216 0.27234 0.33224 0.34073 - 0.37935 0.38146 0.41098 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0009 Y= -0.0002 Z= -0.0116 Tot= 0.0116 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.723176E-04 -3.073368E-05 3.330224E-03 - 2 C2 -2.972161E-04 -2.600088E-04 -3.242942E-04 - 3 C3 -1.934940E-04 4.276375E-05 3.537864E-04 - 4 C4 -9.272144E-05 1.146272E-04 -3.436471E-04 - 5 C5 2.973128E-04 1.359032E-04 3.126632E-03 - 6 H6 -3.664672E-05 -1.377704E-05 -3.848689E-04 - 7 H7 -4.112697E-05 -2.695896E-05 4.490386E-05 - 8 H8 3.968718E-05 2.270894E-05 -1.819681E-04 - 9 C9 -9.835394E-05 1.001532E-04 -3.444941E-04 - 10 C10 7.450693E-05 1.144141E-04 2.227411E-05 - 11 H11 1.643528E-05 2.664853E-05 -7.276074E-06 - 12 H12 -4.958406E-05 8.818281E-05 -2.352226E-07 - 13 H13 -1.267663E-05 4.717139E-05 1.620458E-05 - 14 C14 9.464276E-05 -9.753919E-05 -1.921016E-04 - 15 H15 4.997547E-05 -8.657868E-05 4.423615E-05 - 16 C16 -7.616812E-05 -1.159767E-04 -7.420453E-05 - 17 H17 -1.651700E-05 -2.634261E-05 -1.848105E-06 - 18 H18 1.247714E-05 -4.808845E-05 -2.176487E-06 - 19 C19 2.855849E-04 -7.266024E-05 -7.084134E-03 - 20 H20 -1.252152E-04 8.616348E-05 1.998186E-03 - ----------- ------------- ------------- ------------- - total 3.219862E-06 7.220166E-08 -4.802274E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 54 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422693 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402424 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098980 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.784048 - C19 C1 C14 : 119.166059 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.850929 - C19 C5 H8 : 119.372646 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.317924 - H20 C19 C1 : 118.973446 H20 C19 C5 : 119.583636 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : -2.551524 C1 C19 C5 H8 : 178.702833 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 2.475897 C2 C1 C19 H20 : 178.393849 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : -1.204518 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 1.259236 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 :-178.444987 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 :-178.680455 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 178.795482 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 2.809370 - C9 C4 C5 C19 :-178.740764 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : -2.762503 - H15 C14 C1 C19 : 1.220383 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 :-178.779617 - - nuclear repulsion energy....... 445.891555724 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30781691958 1.6E-04 3.3E-03 -etot 2 Y Y 0 N -382.30807076313 2.5E-04 3.1E-05 5.5E-04 -etot 3 Y Y 0 N -382.30808130860 1.1E-05 7.0E-06 1.8E-04 -etot 4 Y Y 0 N -382.30808205249 7.4E-07 1.5E-06 3.7E-05 -etot 5 Y N 0 N -382.30808211018 5.8E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89155572368 - (E) Total one-electron terms..... -1400.55227581802 - (I) Total two-electron terms..... 572.35263798416 - (J) Coulomb.................... 630.19605671306 - (K) Exchange+Correlation....... -57.84341872891 - (L) Electronic energy............ -828.19963783386 (E+I) - (N) Total energy................. -382.30808211018 (A+L) - - SCFE: SCF energy: DFT -382.30808211018 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03740 - - Orbital energies: - -10.02022 -10.02017 -10.00812 -10.00812 -10.00679 -10.00678 - -10.00605 -10.00590 -9.99231 -9.99230 -0.80950 -0.75398 - -0.71796 -0.69976 -0.66750 -0.58868 -0.55891 -0.53167 - -0.51015 -0.45743 -0.43934 -0.41057 -0.39795 -0.39607 - -0.37393 -0.35114 -0.34728 -0.32449 -0.31125 -0.29279 - -0.28743 -0.26351 -0.21244 -0.19503 -0.15308 0.03740 - 0.09023 0.11059 0.18216 0.27234 0.33224 0.34073 - 0.37935 0.38146 0.41098 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0009 Y= -0.0002 Z= 0.0116 Tot= 0.0116 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.723175E-04 -3.073387E-05 -3.330223E-03 - 2 C2 -2.972162E-04 -2.600084E-04 3.242934E-04 - 3 C3 -1.934931E-04 4.276434E-05 -3.537873E-04 - 4 C4 -9.272103E-05 1.146268E-04 3.436472E-04 - 5 C5 2.973135E-04 1.359037E-04 -3.126631E-03 - 6 H6 -3.664713E-05 -1.377704E-05 3.848689E-04 - 7 H7 -4.112709E-05 -2.695879E-05 -4.490385E-05 - 8 H8 3.968679E-05 2.270974E-05 1.819679E-04 - 9 C9 -9.835285E-05 1.001535E-04 3.444943E-04 - 10 C10 7.450806E-05 1.144145E-04 -2.227521E-05 - 11 H11 1.643525E-05 2.664843E-05 7.275969E-06 - 12 H12 -4.958450E-05 8.818267E-05 2.347561E-07 - 13 H13 -1.267641E-05 4.717148E-05 -1.620462E-05 - 14 C14 9.464488E-05 -9.753854E-05 1.921000E-04 - 15 H15 4.997525E-05 -8.657848E-05 -4.423615E-05 - 16 C16 -7.616741E-05 -1.159783E-04 7.420801E-05 - 17 H17 -1.651748E-05 -2.634178E-05 1.848594E-06 - 18 H18 1.247685E-05 -4.808834E-05 2.176334E-06 - 19 C19 2.855862E-04 -7.266003E-05 7.084135E-03 - 20 H20 -1.252150E-04 8.616331E-05 -1.998186E-03 - ----------- ------------- ------------- ------------- - total 3.226182E-06 7.487231E-08 4.803873E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 55 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.123725 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.454795 H20 C19 C5 : 119.191497 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.771488462 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.815E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30778139059 4.0E-05 8.6E-04 -etot 2 Y Y 0 N -382.30779351391 1.2E-05 2.1E-05 4.7E-04 -etot 3 Y Y 0 N -382.30779717480 3.7E-06 6.7E-06 2.8E-04 -etot 4 Y Y 0 N -382.30779829560 1.1E-06 1.6E-06 3.6E-05 -etot 5 Y N 0 N -382.30779832456 2.9E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.77148846249 - (E) Total one-electron terms..... -1400.33032411399 - (I) Total two-electron terms..... 572.25103732694 - (J) Coulomb.................... 630.08869433204 - (K) Exchange+Correlation....... -57.83765700510 - (L) Electronic energy............ -828.07928678705 (E+I) - (N) Total energy................. -382.30779832456 (A+L) - - SCFE: SCF energy: DFT -382.30779832456 hartrees iterations: 5 - - - HOMO energy: -0.15305 - LUMO energy: 0.03746 - - Orbital energies: - -10.02028 -10.02018 -10.00812 -10.00803 -10.00699 -10.00684 - -10.00617 -10.00591 -9.99231 -9.99223 -0.80941 -0.75387 - -0.71791 -0.69911 -0.66741 -0.58858 -0.55750 -0.53151 - -0.50988 -0.45677 -0.43894 -0.40940 -0.39785 -0.39603 - -0.37277 -0.35108 -0.34668 -0.32446 -0.31116 -0.29275 - -0.28676 -0.26351 -0.21239 -0.19490 -0.15305 0.03746 - 0.09060 0.11069 0.18223 0.27266 0.32909 0.33959 - 0.37890 0.38014 0.40804 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0066 Y= 0.0026 Z= 0.0000 Tot= 0.0071 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.230275E-04 -7.239534E-04 -1.866171E-10 - 2 C2 -2.337100E-04 -5.101330E-05 -1.033840E-09 - 3 C3 -2.441043E-04 8.402719E-05 -8.001430E-10 - 4 C4 -1.663167E-04 1.010806E-04 3.010752E-10 - 5 C5 2.609849E-04 5.336665E-04 -3.113559E-10 - 6 H6 5.746810E-06 -4.755022E-05 8.185087E-11 - 7 H7 -3.188429E-05 -3.505345E-05 -9.083044E-11 - 8 H8 -2.706822E-05 2.501196E-05 7.117141E-11 - 9 C9 -9.584570E-05 1.052686E-04 3.104273E-10 - 10 C10 7.420574E-05 1.110455E-04 -8.538883E-10 - 11 H11 1.308899E-05 2.549299E-05 2.219629E-10 - 12 H12 -4.917642E-05 8.646401E-05 -2.160671E-11 - 13 H13 -1.204128E-05 4.444058E-05 4.740195E-11 - 14 C14 1.794830E-05 -2.176387E-04 -1.835847E-09 - 15 H15 4.703243E-05 -5.939579E-05 -5.488811E-12 - 16 C16 -8.677569E-05 -1.244267E-04 7.618528E-10 - 17 H17 -7.568902E-06 -3.048722E-05 9.492178E-12 - 18 H18 8.629498E-06 -3.316116E-05 1.962599E-10 - 19 C19 1.757811E-02 -4.734902E-03 9.924127E-10 - 20 H20 -1.790294E-02 4.955085E-03 -1.890460E-10 - ----------- ------------- ------------- ------------- - total -2.865170E-05 1.400086E-05 -2.334756E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 56 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.073666 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 118.559779 H20 C19 C5 : 120.086513 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 446.030649144 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.812E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30774891198 4.1E-05 7.5E-04 -etot 2 Y Y 0 N -382.30776276818 1.4E-05 2.1E-05 5.0E-04 -etot 3 Y Y 0 N -382.30776602672 3.3E-06 6.6E-06 2.9E-04 -etot 4 Y Y 0 N -382.30776722575 1.2E-06 1.5E-06 3.9E-05 -etot 5 Y N 0 N -382.30776729396 6.8E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 446.03064914374 - (E) Total one-electron terms..... -1400.80795657134 - (I) Total two-electron terms..... 572.46954013364 - (J) Coulomb.................... 630.31933123246 - (K) Exchange+Correlation....... -57.84979109882 - (L) Electronic energy............ -828.33841643770 (E+I) - (N) Total energy................. -382.30776729396 (A+L) - - SCFE: SCF energy: DFT -382.30776729396 hartrees iterations: 5 - - - HOMO energy: -0.15314 - LUMO energy: 0.03736 - - Orbital energies: - -10.02021 -10.02013 -10.00818 -10.00811 -10.00695 -10.00676 - -10.00604 -10.00551 -9.99244 -9.99236 -0.80965 -0.75411 - -0.71803 -0.70053 -0.66763 -0.58883 -0.56050 -0.53184 - -0.51047 -0.45822 -0.43981 -0.41183 -0.39807 -0.39612 - -0.37509 -0.35125 -0.34784 -0.32458 -0.31135 -0.29284 - -0.28808 -0.26359 -0.21252 -0.19522 -0.15314 0.03736 - 0.09010 0.11052 0.18216 0.27237 0.33391 0.34207 - 0.37937 0.38260 0.41111 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0086 Y= -0.0021 Z= 0.0000 Tot= 0.0089 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -6.501146E-04 5.393851E-04 1.665723E-10 - 2 C2 -3.586699E-04 -4.463196E-04 2.258194E-10 - 3 C3 -1.427351E-04 -4.348532E-06 5.630961E-10 - 4 C4 -3.532771E-05 9.471950E-05 -7.264693E-10 - 5 C5 3.650086E-04 -6.443011E-05 -7.238667E-10 - 6 H6 -7.103390E-05 2.029431E-05 9.285522E-11 - 7 H7 -4.859227E-05 -1.849279E-05 -1.407579E-11 - 8 H8 9.581384E-05 5.505338E-06 4.810276E-11 - 9 C9 -8.524799E-05 1.037663E-04 -1.004302E-10 - 10 C10 7.781164E-05 1.189685E-04 2.271948E-11 - 11 H11 1.023368E-05 2.811827E-05 2.899517E-11 - 12 H12 -5.366216E-05 8.616206E-05 1.639667E-10 - 13 H13 -1.055387E-05 4.040042E-05 3.954513E-10 - 14 C14 1.719126E-04 1.125212E-05 -2.928475E-09 - 15 H15 5.748475E-05 -1.111865E-04 -1.319001E-10 - 16 C16 -6.528052E-05 -1.021795E-04 9.011629E-10 - 17 H17 -1.638851E-05 -2.353987E-05 2.271704E-11 - 18 H18 1.427748E-05 -5.341447E-05 4.950581E-11 - 19 C19 -1.965567E-02 5.719375E-03 -2.518468E-10 - 20 H20 2.033927E-02 -5.927277E-03 -6.872470E-11 - ----------- ------------- ------------- ------------- - total -6.146359E-05 1.675815E-05 -2.264825E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 57 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.090372 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 120.332858 H20 C19 C5 : 118.313434 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000001 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.930475905 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.813E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30811824344 3.4E-05 4.2E-04 -etot 2 Y Y 0 N -382.30813395873 1.6E-05 1.2E-05 1.4E-04 -etot 3 Y Y 0 N -382.30813423313 2.7E-07 5.1E-06 2.1E-04 -etot 4 Y Y 0 N -382.30813500418 7.7E-07 1.1E-06 3.0E-05 -etot 5 Y N 0 N -382.30813504460 4.0E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.93047590499 - (E) Total one-electron terms..... -1400.62463699130 - (I) Total two-electron terms..... 572.38602604172 - (J) Coulomb.................... 630.23170977906 - (K) Exchange+Correlation....... -57.84568373734 - (L) Electronic energy............ -828.23861094958 (E+I) - (N) Total energy................. -382.30813504460 (A+L) - - SCFE: SCF energy: DFT -382.30813504460 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03741 - - Orbital energies: - -10.02068 -10.01997 -10.00811 -10.00798 -10.00690 -10.00641 - -10.00605 -10.00567 -9.99232 -9.99231 -0.80953 -0.75392 - -0.71797 -0.70015 -0.66745 -0.58862 -0.55937 -0.53170 - -0.51058 -0.45747 -0.43911 -0.41147 -0.39787 -0.39605 - -0.37434 -0.35112 -0.34732 -0.32452 -0.31122 -0.29289 - -0.28759 -0.26353 -0.21242 -0.19508 -0.15308 0.03741 - 0.09032 0.11063 0.18221 0.27249 0.33306 0.34177 - 0.37959 0.38146 0.41123 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0016 Y= 0.0049 Z= 0.0000 Tot= 0.0051 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.293985E-03 -5.881493E-04 -1.551411E-10 - 2 C2 -1.686189E-04 -5.542094E-05 3.480415E-10 - 3 C3 -1.680431E-04 6.335352E-05 6.662374E-10 - 4 C4 -3.422321E-05 3.576952E-04 -2.518441E-10 - 5 C5 -1.401802E-03 5.518928E-04 -2.029656E-10 - 6 H6 2.842614E-05 -4.212874E-05 1.849153E-10 - 7 H7 -4.338218E-05 -3.348787E-05 -4.005094E-11 - 8 H8 3.095333E-05 -8.169431E-05 7.006322E-11 - 9 C9 -1.643633E-04 9.299972E-05 1.090216E-09 - 10 C10 7.704306E-05 1.156809E-04 -8.707412E-10 - 11 H11 5.796932E-06 2.973717E-05 -5.403211E-11 - 12 H12 -5.641412E-05 1.094190E-04 -9.683287E-11 - 13 H13 -7.553018E-06 3.870608E-05 1.657177E-11 - 14 C14 1.811204E-04 -1.786854E-04 -1.427961E-09 - 15 H15 3.130253E-05 -8.394809E-05 -1.196102E-11 - 16 C16 -8.862798E-05 -1.081631E-04 6.043216E-10 - 17 H17 -1.188313E-05 -3.063376E-05 -7.953714E-11 - 18 H18 1.169431E-05 -4.179043E-05 -3.134556E-12 - 19 C19 -5.007623E-03 4.911881E-03 -6.516555E-12 - 20 H20 5.481752E-03 -5.011157E-03 -5.099561E-11 - ----------- ------------- ------------- ------------- - total -1.045970E-05 1.610571E-05 -2.713471E-10 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 58 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.107521 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 117.722477 H20 C19 C5 : 120.923815 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.867290527 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30811052536 3.3E-05 4.1E-04 -etot 2 Y Y 0 N -382.30812501146 1.4E-05 1.3E-05 1.5E-04 -etot 3 Y Y 0 N -382.30812546271 4.5E-07 5.2E-06 2.1E-04 -etot 4 Y Y 0 N -382.30812617086 7.1E-07 1.2E-06 2.8E-05 -etot 5 Y N 0 N -382.30812618178 1.1E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.86729052662 - (E) Total one-electron terms..... -1400.50860713016 - (I) Total two-electron terms..... 572.33319042176 - (J) Coulomb.................... 630.17471966842 - (K) Exchange+Correlation....... -57.84152924666 - (L) Electronic energy............ -828.17541670840 (E+I) - (N) Total energy................. -382.30812618178 (A+L) - - SCFE: SCF energy: DFT -382.30812618178 hartrees iterations: 5 - - - HOMO energy: -0.15308 - LUMO energy: 0.03743 - - Orbital energies: - -10.02039 -10.01969 -10.00820 -10.00807 -10.00715 -10.00666 - -10.00626 -10.00590 -9.99237 -9.99237 -0.80949 -0.75403 - -0.71797 -0.69942 -0.66756 -0.58878 -0.55845 -0.53163 - -0.50977 -0.45740 -0.43959 -0.40973 -0.39805 -0.39610 - -0.37351 -0.35119 -0.34721 -0.32450 -0.31128 -0.29274 - -0.28718 -0.26355 -0.21247 -0.19501 -0.15308 0.03743 - 0.09042 0.11059 0.18220 0.27258 0.33096 0.33977 - 0.37885 0.38163 0.40958 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0016 Y= -0.0048 Z= 0.0000 Tot= 0.0051 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 -1.096703E-03 3.899476E-04 -4.875569E-10 - 2 C2 -4.158197E-04 -4.404055E-04 1.398606E-09 - 3 C3 -2.167807E-04 2.082502E-05 6.188224E-10 - 4 C4 -1.695644E-04 -1.565148E-04 -5.743403E-10 - 5 C5 1.929964E-03 -1.737601E-05 -3.719987E-10 - 6 H6 -9.143278E-05 1.558148E-05 7.629078E-11 - 7 H7 -3.380305E-05 -2.019289E-05 -8.504292E-11 - 8 H8 3.331744E-05 1.064559E-04 1.791521E-10 - 9 C9 -1.747430E-05 1.128033E-04 -1.054583E-09 - 10 C10 7.537604E-05 1.168154E-04 -7.471051E-10 - 11 H11 1.494417E-05 2.493299E-05 -1.456927E-10 - 12 H12 -4.733865E-05 6.442287E-05 6.567892E-11 - 13 H13 -1.469530E-05 4.355773E-05 3.585021E-10 - 14 C14 -1.687926E-05 -3.496301E-05 -2.715701E-09 - 15 H15 7.513720E-05 -9.034484E-05 2.248664E-11 - 16 C16 -6.209438E-05 -1.222666E-04 1.016352E-09 - 17 H17 -7.708539E-06 -2.238694E-05 -2.050851E-10 - 18 H18 1.043435E-05 -3.974957E-05 2.096859E-10 - 19 C19 5.384695E-03 -5.227990E-03 2.448447E-10 - 20 H20 -5.331477E-03 5.260355E-03 2.823705E-11 - ----------- ------------- ------------- ------------- - total 2.096975E-06 -1.649245E-05 -2.168448E-09 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 59 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098980 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.008270 H20 C19 C5 : 119.619365 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 178.422482 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 :-178.413004 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 1.586996 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : -1.577518 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898091907 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818382402 5.2E-05 7.3E-04 -etot 2 Y Y 0 N -382.30822064770 3.7E-05 1.5E-05 2.1E-04 -etot 3 Y Y 0 N -382.30822263737 2.0E-06 4.6E-06 1.9E-04 -etot 4 Y N 0 N -382.30822321721 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89809190712 - (E) Total one-electron terms..... -1400.56569675188 - (I) Total two-electron terms..... 572.35938162755 - (J) Coulomb.................... 630.20296109222 - (K) Exchange+Correlation....... -57.84357946467 - (L) Electronic energy............ -828.20631512433 (E+I) - (N) Total energy................. -382.30822321721 (A+L) - - SCFE: SCF energy: DFT -382.30822321721 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02018 -10.02014 -10.00807 -10.00807 -10.00677 -10.00676 - -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 - -0.71797 -0.69976 -0.66750 -0.58869 -0.55889 -0.53166 - -0.51016 -0.45743 -0.43935 -0.41057 -0.39795 -0.39608 - -0.37393 -0.35114 -0.34730 -0.32449 -0.31125 -0.29277 - -0.28743 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 - 0.09036 0.11061 0.18221 0.27250 0.33223 0.34073 - 0.37938 0.38145 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0002 Y= 0.0001 Z= 0.0100 Tot= 0.0100 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.566764E-05 -1.097789E-04 -1.122544E-04 - 2 C2 -2.981985E-04 -2.511754E-04 -3.639951E-04 - 3 C3 -1.964005E-04 4.036063E-05 4.416710E-05 - 4 C4 -9.742504E-05 1.050380E-04 -4.337793E-04 - 5 C5 2.910026E-04 2.648343E-04 -1.607714E-04 - 6 H6 -3.147147E-05 -1.219461E-05 -8.452806E-06 - 7 H7 -3.983005E-05 -2.761234E-05 5.096378E-05 - 8 H8 3.303465E-05 1.342582E-05 2.524214E-04 - 9 C9 -9.152773E-05 1.037099E-04 -8.627444E-06 - 10 C10 7.405884E-05 1.130570E-04 -1.299979E-06 - 11 H11 1.094454E-05 2.730280E-05 -7.145585E-07 - 12 H12 -4.984400E-05 8.665343E-05 1.114600E-05 - 13 H13 -1.071245E-05 4.164287E-05 -6.836088E-08 - 14 C14 9.094122E-05 -1.038126E-04 1.908051E-04 - 15 H15 4.991987E-05 -8.529974E-05 2.865455E-06 - 16 C16 -7.450609E-05 -1.134894E-04 -5.933402E-06 - 17 H17 -1.093701E-05 -2.737545E-05 3.866244E-06 - 18 H18 1.064922E-05 -4.172234E-05 -1.558713E-05 - 19 C19 4.161773E-04 -1.208926E-04 2.001238E-03 - 20 H20 -1.607243E-04 9.735279E-05 -1.441177E-03 - ----------- ------------- ------------- ------------- - total 8.187395E-07 2.406647E-08 4.812825E-06 - - end of program der1bb - - - start of program nude - calculation at perturbed geometry 60 of 60 follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098980 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.008270 H20 C19 C5 : 119.619365 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 :-178.422482 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 178.413004 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : -1.586996 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 1.577518 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.898091907 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30818382449 5.2E-05 7.3E-04 -etot 2 Y Y 0 N -382.30822064817 3.7E-05 1.5E-05 2.1E-04 -etot 3 Y Y 0 N -382.30822263784 2.0E-06 4.6E-06 1.9E-04 -etot 4 Y N 0 N -382.30822321768 5.8E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89809190712 - (E) Total one-electron terms..... -1400.56569674359 - (I) Total two-electron terms..... 572.35938161879 - (J) Coulomb.................... 630.20296108400 - (K) Exchange+Correlation....... -57.84357946520 - (L) Electronic energy............ -828.20631512480 (E+I) - (N) Total energy................. -382.30822321768 (A+L) - - SCFE: SCF energy: DFT -382.30822321768 hartrees iterations: 4 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies: - -10.02018 -10.02014 -10.00807 -10.00807 -10.00677 -10.00676 - -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 - -0.71797 -0.69976 -0.66750 -0.58869 -0.55889 -0.53166 - -0.51016 -0.45743 -0.43935 -0.41057 -0.39795 -0.39608 - -0.37393 -0.35114 -0.34730 -0.32449 -0.31125 -0.29277 - -0.28743 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 - 0.09036 0.11061 0.18221 0.27250 0.33223 0.34073 - 0.37938 0.38145 0.41096 - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= -0.0002 Y= 0.0001 Z= -0.0100 Tot= 0.0100 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.566791E-05 -1.097798E-04 1.122550E-04 - 2 C2 -2.981973E-04 -2.511767E-04 3.639947E-04 - 3 C3 -1.964006E-04 4.036259E-05 -4.416622E-05 - 4 C4 -9.742510E-05 1.050385E-04 4.337796E-04 - 5 C5 2.910036E-04 2.648336E-04 1.607723E-04 - 6 H6 -3.147171E-05 -1.219494E-05 8.452910E-06 - 7 H7 -3.982985E-05 -2.761265E-05 -5.096391E-05 - 8 H8 3.303464E-05 1.342574E-05 -2.524212E-04 - 9 C9 -9.152876E-05 1.037093E-04 8.626666E-06 - 10 C10 7.405828E-05 1.130581E-04 1.300114E-06 - 11 H11 1.094444E-05 2.730281E-05 7.141322E-07 - 12 H12 -4.984417E-05 8.665292E-05 -1.114575E-05 - 13 H13 -1.071259E-05 4.164268E-05 6.905817E-08 - 14 C14 9.094268E-05 -1.038135E-04 -1.908102E-04 - 15 H15 4.991984E-05 -8.529953E-05 -2.865350E-06 - 16 C16 -7.450576E-05 -1.134892E-04 5.935745E-06 - 17 H17 -1.093688E-05 -2.737512E-05 -3.865943E-06 - 18 H18 1.064951E-05 -4.172225E-05 1.558748E-05 - 19 C19 4.161771E-04 -1.208924E-04 -2.001238E-03 - 20 H20 -1.607234E-04 9.735220E-05 1.441177E-03 - ----------- ------------- ------------- ------------- - total 8.218784E-07 2.242705E-08 -4.812649E-06 - - end of program der1bb - - - start of program nude - numerical derivatives complete; - calculation at normal geometry follows... - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - end of program nude - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 0 0 0 2430 2430 0 0 2430 - grid # 2 0 0 0 756 756 0 0 756 - grid # 3 0 0 0 3001 3001 0 0 3001 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 2430 2430 2430 0 2430 0 2430 0 - grid # 2 756 756 756 0 756 0 756 0 - grid # 3 3001 3001 3001 0 3001 0 3001 0 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 0 0 2430 2430 24300 - grid # 2 0 0 756 756 7560 - grid # 3 0 0 3001 3001 30010 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30825874909 3.8E-06 7.5E-05 -etot 2 Y N 0 N -382.30825867713 -7.2E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1400.56589573156 - (I) Total two-electron terms..... 572.35828939192 - (J) Coulomb.................... 630.20194136356 - (K) Exchange+Correlation....... -57.84365197164 - (L) Electronic energy............ -828.20760633964 (E+I) - (N) Total energy................. -382.30825867713 (A+L) - - SCFE: SCF energy: DFT -382.30825867713 hartrees iterations: 2 - - - HOMO energy: -0.15309 - LUMO energy: 0.03741 - - Orbital energies/symmetry label: - -10.02032 Bu -10.02027 Ag -10.00831 Bu -10.00831 Ag - -10.00679 Bu -10.00678 Ag -10.00610 Bu -10.00596 Ag - -9.99209 Bu -9.99209 Ag -0.80956 Ag -0.75402 Bu - -0.71797 Ag -0.69981 Bu -0.66751 Bu -0.58872 Ag - -0.55896 Ag -0.53168 Bu -0.51019 Ag -0.45746 Ag - -0.43938 Bu -0.41062 Bu -0.39796 Bu -0.39605 Ag - -0.37399 Bu -0.35117 Bu -0.34728 Ag -0.32456 Au - -0.31127 Bu -0.29283 Ag -0.28750 Ag -0.26359 Bg - -0.21245 Au -0.19508 Bg -0.15309 Bg 0.03741 Au - 0.09033 Au 0.11061 Bg 0.18216 Au 0.27248 Bg - 0.33219 Ag 0.34071 Bu 0.37932 Bu 0.38144 Ag - 0.41098 Ag - - end of program scfa - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - - end of program ch - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 1.198802E-04 -1.283378E-04 0.000000E+00 - 2 C2 -2.710825E-04 -2.451317E-04 0.000000E+00 - 3 C3 -1.797065E-04 6.979088E-05 0.000000E+00 - 4 C4 -1.198802E-04 1.283378E-04 0.000000E+00 - 5 C5 2.710825E-04 2.451317E-04 0.000000E+00 - 6 H6 -4.667581E-05 -2.305062E-05 0.000000E+00 - 7 H7 -3.792701E-05 -3.069437E-05 0.000000E+00 - 8 H8 4.667581E-05 2.305062E-05 0.000000E+00 - 9 C9 -1.294587E-04 6.328899E-05 0.000000E+00 - 10 C10 5.559187E-05 9.160789E-05 0.000000E+00 - 11 H11 5.465095E-05 2.529869E-05 0.000000E+00 - 12 H12 -2.312440E-05 8.583063E-05 0.000000E+00 - 13 H13 -2.139307E-05 8.387239E-05 0.000000E+00 - 14 C14 1.294587E-04 -6.328899E-05 0.000000E+00 - 15 H15 2.312440E-05 -8.583063E-05 0.000000E+00 - 16 C16 -5.559187E-05 -9.160789E-05 0.000000E+00 - 17 H17 -5.465095E-05 -2.529869E-05 0.000000E+00 - 18 H18 2.139307E-05 -8.387239E-05 0.000000E+00 - 19 C19 1.797065E-04 -6.979088E-05 0.000000E+00 - 20 H20 3.792701E-05 3.069437E-05 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - - start of program nude - - forces (hartrees/bohr) : numerical - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 3.267286E-04 7.488099E-05 0.000000E+00 - 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C14 Y 0.00030 0.00012 -0.00002 0.00060 -0.00059 - C14 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H15 X 0.01907 0.00112 0.00381 0.03755 -0.03748 - H15 Y -0.00347 -0.00060 0.00061 -0.00601 0.00602 - H15 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - C16 X -0.00010 -0.00031 0.00043 -0.05122 0.05115 - C16 Y 0.00074 0.00102 -0.00069 0.04304 -0.04306 - C16 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H17 X -0.00157 -0.00205 -0.00058 0.46539 -0.46448 - H17 Y 0.00048 0.00060 -0.00025 -0.06491 0.06478 - H17 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H18 X 0.00208 0.00353 -0.00234 0.14637 -0.14639 - H18 Y -0.00599 -0.01049 0.00785 -0.44623 0.44689 - H18 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - C19 X 0.04736 0.03127 0.03163 -0.00009 0.00001 - C19 Y -0.01497 -0.01346 -0.01316 0.00008 0.00004 - C19 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H20 X -0.53415 -0.34705 -0.34565 0.00144 -0.00061 - H20 Y 0.18254 0.12011 0.11895 -0.00039 0.00020 - H20 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - - - Thermochemical Properties: - pressure: 1.0000 atm - rotational symmetry number: 2 - zero point energy: 111.455 kcal/mol - - temp(K) Cp (cal/mol K) S (cal/mol K) H (kcal/mol) G (kcal/mol) - 0.00 7.9489 23.3562 0.0000 0.0000 - 298.15 35.3375 90.0599 6.0444 -20.8070 - - end of program freq - - - start of program ch - Moments from quantum mechanical wavefunction: - Dipole Moments (Debye) - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - - end of program ch - - Total cpu seconds user: 2382.180 user+sys: 2425.110 - -Job dvb_ir completed on c-gle.ch.cam.ac.uk at Thu Apr 6 13:29:42 2006 diff --git a/Jaguar/Jaguar4.2/dvb_sp.out b/Jaguar/Jaguar4.2/dvb_sp.out deleted file mode 100644 index 1ac85c6..0000000 --- a/Jaguar/Jaguar4.2/dvb_sp.out +++ /dev/null @@ -1,16196 +0,0 @@ -Job dvb_sp started on c-gle.ch.cam.ac.uk at Tue Apr 4 15:29:42 2006 - +--------------------------------------------------------------------+ - | Jaguar version 4.2, release 77 | - | | - | Copyright 1991-2000 Schrodinger, Inc. | - | All Rights Reserved. | - | | - | Use of this program should be acknowledged in publications as: | - | Jaguar 4.2, Schrodinger, Inc., Portland, Oregon, 2000. | - +--------------------------------------------------------------------+ - - start of program pre - Job name: dvb_sp - Executables used: /usr/glea/schrodinger/jaguar-v42077/bin/Linux-x86 - Temporary files : /home/tmp/rsp25/dvb_sp - - Input file comments: - ../../Gaussian/basicGaussian03/dvb_sp.out - - entry_name: dvb_sp-1 - - basis set: sto-3g - net molecular charge: 0 - multiplicity: 1 - - number of basis functions.... 60 - no dealiasing set available for atom 1 - switch to all-analytic calculation - - Input geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - Molecular weight: 130.08 amu - - - Stoichiometry: C10H10 - Molecular Point Group: C2h - Molecule translated to center of mass - Molecule reoriented along symmetry axes - Point Group used: C2h - - Symmetrized geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000000 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000000 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000001 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000001 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - - Non-default options chosen: - SCF calculation type: DFT - DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - Forces will be computed, but geometry will not be optimized - HF Initial guess: read from Jaguar .in file - J and K strips stored in core if nfb*nham < 1500 - - Non-default print settings: - 11= 2 18= 2 19= 2 - - end of program pre - - - start of program onee - - olap - - 1 2 3 4 5 - 1 1.000000E+00 - 2 2.483624E-01 1.000000E+00 - 3 0.000000E+00 0.000000E+00 1.000000E+00 - 4 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 6 5.850672E-07 3.564738E-02 -5.552120E-02 2.036477E-02 0.000000E+00 - 7 3.564738E-02 3.541461E-01 -3.569456E-01 1.309251E-01 0.000000E+00 - 8 5.552120E-02 3.569456E-01 -2.638456E-01 1.719623E-01 0.000000E+00 - 9 -2.036477E-02 -1.309251E-01 1.719623E-01 1.419067E-01 0.000000E+00 - 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.049813E-01 - 11 0.000000E+00 1.593343E-03 -2.420510E-03 2.833613E-03 0.000000E+00 - 12 1.593343E-03 5.633003E-02 -5.435222E-02 6.362841E-02 0.000000E+00 - 13 2.420510E-03 5.435222E-02 -3.436421E-02 6.759052E-02 0.000000E+00 - 14 -2.833613E-03 -6.362841E-02 6.759052E-02 -5.575356E-02 0.000000E+00 - 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.337250E-02 - 16 0.000000E+00 2.981928E-04 -1.528065E-04 7.995756E-04 0.000000E+00 - 17 2.981928E-04 2.168355E-02 -6.655883E-03 3.482759E-02 0.000000E+00 - 18 1.528065E-04 6.655883E-03 6.047809E-03 1.147924E-02 0.000000E+00 - 19 -7.995756E-04 -3.482759E-02 1.147924E-02 -5.182469E-02 0.000000E+00 - 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8.241600E-03 - 21 0.000000E+00 1.551480E-03 1.175153E-03 3.444148E-03 0.000000E+00 - 22 1.551480E-03 5.546966E-02 2.665712E-02 7.812691E-02 0.000000E+00 - 23 -1.175153E-03 -2.665712E-02 8.880937E-03 -4.131352E-02 0.000000E+00 - 24 -3.444148E-03 -7.812691E-02 -4.131352E-02 -9.810478E-02 0.000000E+00 - 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.297722E-02 - 26 5.035220E-03 9.225426E-02 -1.192363E-01 -1.193007E-02 0.000000E+00 - 27 8.028329E-05 5.921407E-03 -7.546613E-03 6.369183E-03 0.000000E+00 - 28 7.942722E-05 5.881774E-03 4.651003E-03 8.641393E-03 0.000000E+00 - 29 0.000000E+00 8.313499E-08 -6.879919E-08 3.372153E-07 0.000000E+00 - 30 8.313499E-08 2.567477E-04 -1.137961E-04 5.577650E-04 0.000000E+00 - 31 6.879919E-08 1.137961E-04 3.147359E-05 2.502923E-04 0.000000E+00 - 32 -3.372153E-07 -5.577650E-04 2.502923E-04 -1.144255E-03 0.000000E+00 - 33 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8.253861E-05 - 34 0.000000E+00 7.706930E-11 0.000000E+00 3.834990E-10 0.000000E+00 - 35 7.706930E-11 7.014096E-06 1.483191E-26 1.860324E-05 0.000000E+00 - 36 0.000000E+00 1.483191E-26 2.207568E-06 7.845089E-26 0.000000E+00 - 37 -3.834990E-10 -1.860324E-05 -7.845089E-26 -4.723640E-05 0.000000E+00 - 38 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.207568E-06 - 39 8.127336E-09 2.318634E-05 1.095792E-05 5.200064E-05 0.000000E+00 - 40 6.810965E-08 8.196967E-05 -7.017378E-05 1.618279E-04 0.000000E+00 - 41 0.000000E+00 3.035064E-07 -4.497407E-08 8.304650E-07 0.000000E+00 - 42 1.431409E-07 2.956745E-02 1.100708E-02 -4.807307E-02 0.000000E+00 - 43 2.956745E-02 3.177155E-01 7.857988E-02 -3.431950E-01 0.000000E+00 - 44 -1.100708E-02 -7.857988E-02 1.531823E-01 1.083255E-01 0.000000E+00 - 45 4.807307E-02 3.431950E-01 1.083255E-01 -2.951227E-01 0.000000E+00 - 46 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.779851E-01 - 47 4.907235E-03 9.056743E-02 7.588401E-02 -9.025548E-02 0.000000E+00 - 48 0.000000E+00 1.158988E-03 -5.946070E-04 -2.738105E-03 0.000000E+00 - 49 1.158988E-03 4.688721E-02 -1.508715E-02 -6.947477E-02 0.000000E+00 - 50 5.946070E-04 1.508715E-02 1.377018E-02 -2.446911E-02 0.000000E+00 - 51 2.738105E-03 6.947477E-02 -2.446911E-02 -9.359384E-02 0.000000E+00 - 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.908390E-02 - 53 7.335940E-04 2.452341E-02 -2.096610E-02 -3.009357E-02 0.000000E+00 - 54 5.774992E-05 4.819992E-03 -4.515493E-04 -8.138852E-03 0.000000E+00 - 55 5.716457E-07 3.553611E-02 4.376626E-02 3.950155E-02 0.000000E+00 - 56 3.553611E-02 3.535098E-01 2.818902E-01 2.544220E-01 0.000000E+00 - 57 -4.376626E-02 -2.818902E-01 -8.831583E-02 -2.642808E-01 0.000000E+00 - 58 -3.950155E-02 -2.544220E-01 -2.642808E-01 -3.403103E-02 0.000000E+00 - 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.044975E-01 - 60 5.114696E-03 9.329656E-02 1.163811E-01 3.315539E-02 0.000000E+00 - - 6 7 8 9 10 - 6 1.000000E+00 - 7 2.483624E-01 1.000000E+00 - 8 0.000000E+00 0.000000E+00 1.000000E+00 - 9 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 11 8.203850E-07 3.731500E-02 -1.150275E-02 6.079315E-02 0.000000E+00 - 12 3.731500E-02 3.635573E-01 -7.196758E-02 3.803555E-01 0.000000E+00 - 13 1.150275E-02 7.196758E-02 1.935222E-01 9.864810E-02 0.000000E+00 - 14 -6.079315E-02 -3.803555E-01 9.864810E-02 -3.091770E-01 0.000000E+00 - 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.121875E-01 - 16 0.000000E+00 1.551480E-03 1.175153E-03 3.444148E-03 0.000000E+00 - 17 1.551480E-03 5.546966E-02 2.665712E-02 7.812691E-02 0.000000E+00 - 18 -1.175153E-03 -2.665712E-02 8.880937E-03 -4.131352E-02 0.000000E+00 - 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60 -2.598765E-05 -3.365346E-02 -5.153628E-01 -4.431090E-01 -5.858197E-01 - - 46 47 48 49 50 - 46 -1.538265E+01 - 47 0.000000E+00 -1.257023E+01 - 48 0.000000E+00 -1.693201E-01 -2.799474E+01 - 49 0.000000E+00 -1.597242E+00 -6.819642E+00 -1.490430E+01 - 50 0.000000E+00 -1.810393E+00 -3.951204E-02 -4.533912E-01 -1.390962E+01 - 51 0.000000E+00 -9.018972E-01 -1.018007E-01 -1.179601E+00 -2.051893E-01 - 52 -3.427673E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - 53 0.000000E+00 -2.278879E-01 -1.693115E+00 -6.699033E+00 5.799740E+00 - 54 0.000000E+00 -7.015091E-01 -1.685752E+00 -6.335908E+00 -1.892828E+00 - 55 0.000000E+00 -4.120776E-02 0.000000E+00 -9.506360E-05 -1.430522E-04 - 56 0.000000E+00 -5.794848E-01 -8.614230E-05 -3.222626E-02 -2.600940E-02 - 57 0.000000E+00 -6.160837E-02 1.296771E-04 2.733401E-02 1.301758E-02 - 58 0.000000E+00 8.028243E-01 2.792855E-04 5.655026E-02 4.726283E-02 - 59 -3.200189E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - 60 0.000000E+00 -8.297662E-01 -1.640953E-04 -2.000918E-02 -2.293242E-02 - - 51 52 53 54 55 - 51 -1.412637E+01 - 52 0.000000E+00 -1.352940E+01 - 53 -1.239132E+00 0.000000E+00 -1.182639E+01 - 54 5.015957E+00 0.000000E+00 -1.884870E+00 -1.059765E+01 - 55 -3.086920E-04 0.000000E+00 -7.401792E-05 -9.033856E-06 -3.141017E+01 - 56 -5.794408E-02 0.000000E+00 -1.278848E-02 -3.415802E-03 -7.667905E+00 - 57 5.077560E-02 0.000000E+00 1.535222E-02 2.040039E-03 1.050053E-01 - 58 9.401788E-02 0.000000E+00 1.841917E-02 6.633020E-03 -2.023368E-02 - 59 0.000000E+00 -9.343875E-03 0.000000E+00 0.000000E+00 0.000000E+00 - 60 -2.855642E-02 0.000000E+00 -4.236045E-03 -3.888727E-03 -1.882177E+00 - - 56 57 58 59 60 - 56 -1.832618E+01 - 57 1.225304E+00 -1.737114E+01 - 58 -2.335104E-01 -7.013798E-02 -1.765967E+01 - 59 0.000000E+00 0.000000E+00 0.000000E+00 -1.679506E+01 - 60 -7.800109E+00 -6.261866E+00 2.235699E+00 0.000000E+00 -1.330174E+01 - - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction read from .in file - reading wavefunction from input file - 45 orbitals read from .in file - virtual orbitals input are ignored - Largest Normalization error 4.884981308350690E-015 - RMS Normalization error 6.621640651171951E-016 - - Irreducible Total no No of occupied orbitals - representation orbitals Shell_1 Shell_2 ... - Ag 25 15 - Bg 5 3 - Au 5 2 - Bu 25 15 - ------------------------ - Orbital occupation/shell 1.000 - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 0 0 0 2430 2430 0 0 2430 - grid # 2 0 0 0 756 756 0 0 756 - grid # 3 0 0 0 3001 3001 0 0 3001 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 2430 2430 2430 0 2430 0 2430 0 - grid # 2 756 756 756 0 756 0 756 0 - grid # 3 3001 3001 3001 0 3001 0 3001 0 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 0 0 2430 2430 24300 - grid # 2 0 0 756 756 7560 - grid # 3 0 0 3001 3001 30010 - - end of program grid - - - start of program scfa - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of core orbitals...... 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30825877195 3.1E-06 7.1E-05 -etot 2 Y N 0 N -382.30825878670 1.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1400.56857090318 - (I) Total two-electron terms..... 572.36096445397 - (J) Coulomb.................... 630.20460636257 - (K) Exchange+Correlation....... -57.84364190861 - (L) Electronic energy............ -828.20760644921 (E+I) - (N) Total energy................. -382.30825878670 (A+L) - - SCFE: SCF energy: DFT -382.30825878670 hartrees iterations: 2 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies/symmetry label: - -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag - -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag - -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu - -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag - -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag - -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag - -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au - -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg - -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au - 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg - 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag - 0.41096 Ag - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - - KE-der - - 1 2 3 4 5 - 1 0.000000E+00 0.000000E+00 6.271584E+00 0.000000E+00 0.000000E+00 - 2 0.000000E+00 0.000000E+00 0.000000E+00 6.271584E+00 0.000000E+00 - 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- end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 8.713721E-05 -8.978473E-05 0.000000E+00 - 2 C2 -3.168275E-04 -2.482384E-04 0.000000E+00 - 3 C3 -2.037375E-04 1.967588E-05 0.000000E+00 - 4 C4 -8.713721E-05 8.978473E-05 0.000000E+00 - 5 C5 3.168275E-04 2.482384E-04 0.000000E+00 - 6 H6 -2.371886E-05 -7.204526E-06 0.000000E+00 - 7 H7 -4.192125E-05 -2.569320E-05 0.000000E+00 - 8 H8 2.371886E-05 7.204526E-06 0.000000E+00 - 9 C9 -6.321873E-05 1.255183E-04 0.000000E+00 - 10 C10 8.863975E-05 1.317469E-04 0.000000E+00 - 11 H11 -1.914010E-05 2.872911E-05 0.000000E+00 - 12 H12 -7.017962E-05 8.661469E-05 0.000000E+00 - 13 H13 -3.301216E-06 1.215225E-05 0.000000E+00 - 14 C14 6.321873E-05 -1.255183E-04 0.000000E+00 - 15 H15 7.017962E-05 -8.661469E-05 0.000000E+00 - 16 C16 -8.863975E-05 -1.317469E-04 0.000000E+00 - 17 H17 1.914010E-05 -2.872911E-05 0.000000E+00 - 18 H18 3.301216E-06 -1.215225E-05 0.000000E+00 - 19 C19 2.037375E-04 -1.967588E-05 0.000000E+00 - 20 H20 4.192125E-05 2.569320E-05 0.000000E+00 - ----------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1bb - - Total cpu seconds user: 20.680 user+sys: 22.300 - -Job dvb_sp completed on c-gle.ch.cam.ac.uk at Tue Apr 4 15:30:06 2006 diff --git a/Jaguar/Jaguar4.2/dvb_sp_b.out b/Jaguar/Jaguar4.2/dvb_sp_b.out deleted file mode 100644 index 52ff82b..0000000 --- a/Jaguar/Jaguar4.2/dvb_sp_b.out +++ /dev/null @@ -1,16601 +0,0 @@ -Job dvb_sp_b started on a-gle at Tue Aug 1 15:10:59 2006 -jobid: a-gle-0-44cf60f2 - - +--------------------------------------------------------------------+ - | Jaguar version 6.5, release 112 | - | | - | Copyright (c) 2005 Schrodinger, LLC. | - | All Rights Reserved. | - | | - | Use of this program should be acknowledged in publications as: | - | Jaguar, version 6.5, Schrodinger, LLC, New York, NY, 2005. | - +--------------------------------------------------------------------+ - - start of program pre - Job name: dvb_sp_b - Executables used: /usr/glea/schrodinger_new/jaguar-v65112/bin/Linux-x86 - Temporary files : /var/tmp/no228/dvb_sp_b - - Input file comments: - ../../Gaussian/basicGaussian03/dvb_sp.out - - entry_name: dvb_sp-1 - - basis set: sto-3g - net molecular charge: 0 - multiplicity: 1 - - number of basis functions.... 60 - - Basis set name for each atom - - Atom Basis - C1 sto-3g - C2 sto-3g - C3 sto-3g - C4 sto-3g - C5 sto-3g - H6 sto-3g - H7 sto-3g - H8 sto-3g - C9 sto-3g - C10 sto-3g - H11 sto-3g - H12 sto-3g - H13 sto-3g - C14 sto-3g - H15 sto-3g - C16 sto-3g - H17 sto-3g - H18 sto-3g - C19 sto-3g - H20 sto-3g - - Gaussian Functions - Shell information - - s j - h c i n - e o s f - l n h s - atom l t l l h z coef rcoef --------- --- --- -- -- --- ---------- ---------- --------- - C1 1 3 0 1 0 71.6168373 0.1543290 2.7078144 - C1 2 -1 0 1 0 13.0450963 0.5353281 2.6188802 - C1 3 -1 0 1 0 3.5305122 0.4446345 0.8161906 - C1 4 2 2 1 1 2.9412494 -0.2956454 -0.4732386 - C1 5 -4 2 1 1 0.6834831 1.1815287 0.6329949 - C1 6 2 -1 2 2 2.9412494 0.2213487 1.2152952 - C1 7 -6 -1 2 2 0.6834831 0.8627064 0.7642102 - C1 8 1 1 1 1 0.2222899 1.0000000 0.2307278 - C1 9 1 -1 2 2 0.2222899 1.0000000 0.2175654 - C2 1 3 0 1 5 71.6168373 0.1543290 2.7078144 - C2 2 -1 0 1 5 13.0450963 0.5353281 2.6188802 - C2 3 -1 0 1 5 3.5305122 0.4446345 0.8161906 - C2 4 2 2 1 6 2.9412494 -0.2956454 -0.4732386 - C2 5 -4 2 1 6 0.6834831 1.1815287 0.6329949 - C2 6 2 -1 2 7 2.9412494 0.2213487 1.2152952 - C2 7 -6 -1 2 7 0.6834831 0.8627064 0.7642102 - C2 8 1 1 1 6 0.2222899 1.0000000 0.2307278 - C2 9 1 -1 2 7 0.2222899 1.0000000 0.2175654 - C3 1 3 0 1 10 71.6168373 0.1543290 2.7078144 - C3 2 -1 0 1 10 13.0450963 0.5353281 2.6188802 - C3 3 -1 0 1 10 3.5305122 0.4446345 0.8161906 - C3 4 2 2 1 11 2.9412494 -0.2956454 -0.4732386 - C3 5 -4 2 1 11 0.6834831 1.1815287 0.6329949 - C3 6 2 -1 2 12 2.9412494 0.2213487 1.2152952 - C3 7 -6 -1 2 12 0.6834831 0.8627064 0.7642102 - C3 8 1 1 1 11 0.2222899 1.0000000 0.2307278 - C3 9 1 -1 2 12 0.2222899 1.0000000 0.2175654 - C4 1 3 0 1 15 71.6168373 0.1543290 2.7078144 - C4 2 -1 0 1 15 13.0450963 0.5353281 2.6188802 - C4 3 -1 0 1 15 3.5305122 0.4446345 0.8161906 - C4 4 2 2 1 16 2.9412494 -0.2956454 -0.4732386 - C4 5 -4 2 1 16 0.6834831 1.1815287 0.6329949 - C4 6 2 -1 2 17 2.9412494 0.2213487 1.2152952 - C4 7 -6 -1 2 17 0.6834831 0.8627064 0.7642102 - C4 8 1 1 1 16 0.2222899 1.0000000 0.2307278 - C4 9 1 -1 2 17 0.2222899 1.0000000 0.2175654 - C5 1 3 0 1 20 71.6168373 0.1543290 2.7078144 - C5 2 -1 0 1 20 13.0450963 0.5353281 2.6188802 - C5 3 -1 0 1 20 3.5305122 0.4446345 0.8161906 - C5 4 2 2 1 21 2.9412494 -0.2956454 -0.4732386 - C5 5 -4 2 1 21 0.6834831 1.1815287 0.6329949 - C5 6 2 -1 2 22 2.9412494 0.2213487 1.2152952 - C5 7 -6 -1 2 22 0.6834831 0.8627064 0.7642102 - C5 8 1 1 1 21 0.2222899 1.0000000 0.2307278 - C5 9 1 -1 2 22 0.2222899 1.0000000 0.2175654 - H6 1 2 0 1 25 3.4252509 0.2405014 0.4315658 - H6 2 -1 0 1 25 0.6239137 0.8342385 0.4173916 - H6 3 1 0 1 25 0.1688554 1.0000000 0.1877355 - H7 1 2 0 1 26 3.4252509 0.2405014 0.4315658 - H7 2 -1 0 1 26 0.6239137 0.8342385 0.4173916 - H7 3 1 0 1 26 0.1688554 1.0000000 0.1877355 - H8 1 2 0 1 27 3.4252509 0.2405014 0.4315658 - H8 2 -1 0 1 27 0.6239137 0.8342385 0.4173916 - H8 3 1 0 1 27 0.1688554 1.0000000 0.1877355 - C9 1 3 0 1 28 71.6168373 0.1543290 2.7078144 - C9 2 -1 0 1 28 13.0450963 0.5353281 2.6188802 - C9 3 -1 0 1 28 3.5305122 0.4446345 0.8161906 - C9 4 2 2 1 29 2.9412494 -0.2956454 -0.4732386 - C9 5 -4 2 1 29 0.6834831 1.1815287 0.6329949 - C9 6 2 -1 2 30 2.9412494 0.2213487 1.2152952 - C9 7 -6 -1 2 30 0.6834831 0.8627064 0.7642102 - C9 8 1 1 1 29 0.2222899 1.0000000 0.2307278 - C9 9 1 -1 2 30 0.2222899 1.0000000 0.2175654 - C10 1 3 0 1 33 71.6168373 0.1543290 2.7078144 - C10 2 -1 0 1 33 13.0450963 0.5353281 2.6188802 - C10 3 -1 0 1 33 3.5305122 0.4446345 0.8161906 - C10 4 2 2 1 34 2.9412494 -0.2956454 -0.4732386 - C10 5 -4 2 1 34 0.6834831 1.1815287 0.6329949 - C10 6 2 -1 2 35 2.9412494 0.2213487 1.2152952 - C10 7 -6 -1 2 35 0.6834831 0.8627064 0.7642102 - C10 8 1 1 1 34 0.2222899 1.0000000 0.2307278 - C10 9 1 -1 2 35 0.2222899 1.0000000 0.2175654 - H11 1 2 0 1 38 3.4252509 0.2405014 0.4315658 - H11 2 -1 0 1 38 0.6239137 0.8342385 0.4173916 - H11 3 1 0 1 38 0.1688554 1.0000000 0.1877355 - H12 1 2 0 1 39 3.4252509 0.2405014 0.4315658 - H12 2 -1 0 1 39 0.6239137 0.8342385 0.4173916 - H12 3 1 0 1 39 0.1688554 1.0000000 0.1877355 - H13 1 2 0 1 40 3.4252509 0.2405014 0.4315658 - H13 2 -1 0 1 40 0.6239137 0.8342385 0.4173916 - H13 3 1 0 1 40 0.1688554 1.0000000 0.1877355 - C14 1 3 0 1 41 71.6168373 0.1543290 2.7078144 - C14 2 -1 0 1 41 13.0450963 0.5353281 2.6188802 - C14 3 -1 0 1 41 3.5305122 0.4446345 0.8161906 - C14 4 2 2 1 42 2.9412494 -0.2956454 -0.4732386 - C14 5 -4 2 1 42 0.6834831 1.1815287 0.6329949 - C14 6 2 -1 2 43 2.9412494 0.2213487 1.2152952 - C14 7 -6 -1 2 43 0.6834831 0.8627064 0.7642102 - C14 8 1 1 1 42 0.2222899 1.0000000 0.2307278 - C14 9 1 -1 2 43 0.2222899 1.0000000 0.2175654 - H15 1 2 0 1 46 3.4252509 0.2405014 0.4315658 - H15 2 -1 0 1 46 0.6239137 0.8342385 0.4173916 - H15 3 1 0 1 46 0.1688554 1.0000000 0.1877355 - C16 1 3 0 1 47 71.6168373 0.1543290 2.7078144 - C16 2 -1 0 1 47 13.0450963 0.5353281 2.6188802 - C16 3 -1 0 1 47 3.5305122 0.4446345 0.8161906 - C16 4 2 2 1 48 2.9412494 -0.2956454 -0.4732386 - C16 5 -4 2 1 48 0.6834831 1.1815287 0.6329949 - C16 6 2 -1 2 49 2.9412494 0.2213487 1.2152952 - C16 7 -6 -1 2 49 0.6834831 0.8627064 0.7642102 - C16 8 1 1 1 48 0.2222899 1.0000000 0.2307278 - C16 9 1 -1 2 49 0.2222899 1.0000000 0.2175654 - H17 1 2 0 1 52 3.4252509 0.2405014 0.4315658 - H17 2 -1 0 1 52 0.6239137 0.8342385 0.4173916 - H17 3 1 0 1 52 0.1688554 1.0000000 0.1877355 - H18 1 2 0 1 53 3.4252509 0.2405014 0.4315658 - H18 2 -1 0 1 53 0.6239137 0.8342385 0.4173916 - H18 3 1 0 1 53 0.1688554 1.0000000 0.1877355 - C19 1 3 0 1 54 71.6168373 0.1543290 2.7078144 - C19 2 -1 0 1 54 13.0450963 0.5353281 2.6188802 - C19 3 -1 0 1 54 3.5305122 0.4446345 0.8161906 - C19 4 2 2 1 55 2.9412494 -0.2956454 -0.4732386 - C19 5 -4 2 1 55 0.6834831 1.1815287 0.6329949 - C19 6 2 -1 2 56 2.9412494 0.2213487 1.2152952 - C19 7 -6 -1 2 56 0.6834831 0.8627064 0.7642102 - C19 8 1 1 1 55 0.2222899 1.0000000 0.2307278 - C19 9 1 -1 2 56 0.2222899 1.0000000 0.2175654 - H20 1 2 0 1 59 3.4252509 0.2405014 0.4315658 - H20 2 -1 0 1 59 0.6239137 0.8342385 0.4173916 - H20 3 1 0 1 59 0.1688554 1.0000000 0.1877355 - - - Gaussian Functions - Normalized coefficients - - s - h t - e y - l p f - atom l e n z rcoef rmfac rcoef*rmfac --------- --- --- --- --------- ---------- ---------- ----------- - C1 1 S 1 71.616837 2.707814 1.000000 2.707814 - C1 2 S 1 13.045096 2.618880 1.000000 2.618880 - C1 3 S 1 3.530512 0.816191 1.000000 0.816191 - C1 4 S 2 2.941249 -0.473239 1.000000 -0.473239 - C1 5 S 2 0.683483 0.632995 1.000000 0.632995 - C1 6 X 3 2.941249 1.215295 1.000000 1.215295 - Y 4 1.000000 1.215295 - Z 5 1.000000 1.215295 - C1 7 X 3 0.683483 0.764210 1.000000 0.764210 - Y 4 1.000000 0.764210 - Z 5 1.000000 0.764210 - C1 8 S 2 0.222290 0.230728 1.000000 0.230728 - C1 9 X 3 0.222290 0.217565 1.000000 0.217565 - Y 4 1.000000 0.217565 - Z 5 1.000000 0.217565 - C2 1 S 6 71.616837 2.707814 1.000000 2.707814 - C2 2 S 6 13.045096 2.618880 1.000000 2.618880 - C2 3 S 6 3.530512 0.816191 1.000000 0.816191 - C2 4 S 7 2.941249 -0.473239 1.000000 -0.473239 - C2 5 S 7 0.683483 0.632995 1.000000 0.632995 - C2 6 X 8 2.941249 1.215295 1.000000 1.215295 - Y 9 1.000000 1.215295 - Z 10 1.000000 1.215295 - C2 7 X 8 0.683483 0.764210 1.000000 0.764210 - Y 9 1.000000 0.764210 - Z 10 1.000000 0.764210 - C2 8 S 7 0.222290 0.230728 1.000000 0.230728 - C2 9 X 8 0.222290 0.217565 1.000000 0.217565 - Y 9 1.000000 0.217565 - Z 10 1.000000 0.217565 - C3 1 S 11 71.616837 2.707814 1.000000 2.707814 - C3 2 S 11 13.045096 2.618880 1.000000 2.618880 - C3 3 S 11 3.530512 0.816191 1.000000 0.816191 - C3 4 S 12 2.941249 -0.473239 1.000000 -0.473239 - C3 5 S 12 0.683483 0.632995 1.000000 0.632995 - C3 6 X 13 2.941249 1.215295 1.000000 1.215295 - Y 14 1.000000 1.215295 - Z 15 1.000000 1.215295 - C3 7 X 13 0.683483 0.764210 1.000000 0.764210 - Y 14 1.000000 0.764210 - Z 15 1.000000 0.764210 - C3 8 S 12 0.222290 0.230728 1.000000 0.230728 - C3 9 X 13 0.222290 0.217565 1.000000 0.217565 - Y 14 1.000000 0.217565 - Z 15 1.000000 0.217565 - C4 1 S 16 71.616837 2.707814 1.000000 2.707814 - C4 2 S 16 13.045096 2.618880 1.000000 2.618880 - C4 3 S 16 3.530512 0.816191 1.000000 0.816191 - C4 4 S 17 2.941249 -0.473239 1.000000 -0.473239 - C4 5 S 17 0.683483 0.632995 1.000000 0.632995 - C4 6 X 18 2.941249 1.215295 1.000000 1.215295 - Y 19 1.000000 1.215295 - Z 20 1.000000 1.215295 - C4 7 X 18 0.683483 0.764210 1.000000 0.764210 - Y 19 1.000000 0.764210 - Z 20 1.000000 0.764210 - C4 8 S 17 0.222290 0.230728 1.000000 0.230728 - C4 9 X 18 0.222290 0.217565 1.000000 0.217565 - Y 19 1.000000 0.217565 - Z 20 1.000000 0.217565 - C5 1 S 21 71.616837 2.707814 1.000000 2.707814 - C5 2 S 21 13.045096 2.618880 1.000000 2.618880 - C5 3 S 21 3.530512 0.816191 1.000000 0.816191 - C5 4 S 22 2.941249 -0.473239 1.000000 -0.473239 - C5 5 S 22 0.683483 0.632995 1.000000 0.632995 - C5 6 X 23 2.941249 1.215295 1.000000 1.215295 - Y 24 1.000000 1.215295 - Z 25 1.000000 1.215295 - C5 7 X 23 0.683483 0.764210 1.000000 0.764210 - Y 24 1.000000 0.764210 - Z 25 1.000000 0.764210 - C5 8 S 22 0.222290 0.230728 1.000000 0.230728 - C5 9 X 23 0.222290 0.217565 1.000000 0.217565 - Y 24 1.000000 0.217565 - Z 25 1.000000 0.217565 - H6 1 S 26 3.425251 0.431566 1.000000 0.431566 - H6 2 S 26 0.623914 0.417392 1.000000 0.417392 - H6 3 S 26 0.168855 0.187735 1.000000 0.187735 - H7 1 S 27 3.425251 0.431566 1.000000 0.431566 - H7 2 S 27 0.623914 0.417392 1.000000 0.417392 - H7 3 S 27 0.168855 0.187735 1.000000 0.187735 - H8 1 S 28 3.425251 0.431566 1.000000 0.431566 - H8 2 S 28 0.623914 0.417392 1.000000 0.417392 - H8 3 S 28 0.168855 0.187735 1.000000 0.187735 - C9 1 S 29 71.616837 2.707814 1.000000 2.707814 - C9 2 S 29 13.045096 2.618880 1.000000 2.618880 - C9 3 S 29 3.530512 0.816191 1.000000 0.816191 - C9 4 S 30 2.941249 -0.473239 1.000000 -0.473239 - C9 5 S 30 0.683483 0.632995 1.000000 0.632995 - C9 6 X 31 2.941249 1.215295 1.000000 1.215295 - Y 32 1.000000 1.215295 - Z 33 1.000000 1.215295 - C9 7 X 31 0.683483 0.764210 1.000000 0.764210 - Y 32 1.000000 0.764210 - Z 33 1.000000 0.764210 - C9 8 S 30 0.222290 0.230728 1.000000 0.230728 - C9 9 X 31 0.222290 0.217565 1.000000 0.217565 - Y 32 1.000000 0.217565 - Z 33 1.000000 0.217565 - C10 1 S 34 71.616837 2.707814 1.000000 2.707814 - C10 2 S 34 13.045096 2.618880 1.000000 2.618880 - C10 3 S 34 3.530512 0.816191 1.000000 0.816191 - C10 4 S 35 2.941249 -0.473239 1.000000 -0.473239 - C10 5 S 35 0.683483 0.632995 1.000000 0.632995 - C10 6 X 36 2.941249 1.215295 1.000000 1.215295 - Y 37 1.000000 1.215295 - Z 38 1.000000 1.215295 - C10 7 X 36 0.683483 0.764210 1.000000 0.764210 - Y 37 1.000000 0.764210 - Z 38 1.000000 0.764210 - C10 8 S 35 0.222290 0.230728 1.000000 0.230728 - C10 9 X 36 0.222290 0.217565 1.000000 0.217565 - Y 37 1.000000 0.217565 - Z 38 1.000000 0.217565 - H11 1 S 39 3.425251 0.431566 1.000000 0.431566 - H11 2 S 39 0.623914 0.417392 1.000000 0.417392 - H11 3 S 39 0.168855 0.187735 1.000000 0.187735 - H12 1 S 40 3.425251 0.431566 1.000000 0.431566 - H12 2 S 40 0.623914 0.417392 1.000000 0.417392 - H12 3 S 40 0.168855 0.187735 1.000000 0.187735 - H13 1 S 41 3.425251 0.431566 1.000000 0.431566 - H13 2 S 41 0.623914 0.417392 1.000000 0.417392 - H13 3 S 41 0.168855 0.187735 1.000000 0.187735 - C14 1 S 42 71.616837 2.707814 1.000000 2.707814 - C14 2 S 42 13.045096 2.618880 1.000000 2.618880 - C14 3 S 42 3.530512 0.816191 1.000000 0.816191 - C14 4 S 43 2.941249 -0.473239 1.000000 -0.473239 - C14 5 S 43 0.683483 0.632995 1.000000 0.632995 - C14 6 X 44 2.941249 1.215295 1.000000 1.215295 - Y 45 1.000000 1.215295 - Z 46 1.000000 1.215295 - C14 7 X 44 0.683483 0.764210 1.000000 0.764210 - Y 45 1.000000 0.764210 - Z 46 1.000000 0.764210 - C14 8 S 43 0.222290 0.230728 1.000000 0.230728 - C14 9 X 44 0.222290 0.217565 1.000000 0.217565 - Y 45 1.000000 0.217565 - Z 46 1.000000 0.217565 - H15 1 S 47 3.425251 0.431566 1.000000 0.431566 - H15 2 S 47 0.623914 0.417392 1.000000 0.417392 - H15 3 S 47 0.168855 0.187735 1.000000 0.187735 - C16 1 S 48 71.616837 2.707814 1.000000 2.707814 - C16 2 S 48 13.045096 2.618880 1.000000 2.618880 - C16 3 S 48 3.530512 0.816191 1.000000 0.816191 - C16 4 S 49 2.941249 -0.473239 1.000000 -0.473239 - C16 5 S 49 0.683483 0.632995 1.000000 0.632995 - C16 6 X 50 2.941249 1.215295 1.000000 1.215295 - Y 51 1.000000 1.215295 - Z 52 1.000000 1.215295 - C16 7 X 50 0.683483 0.764210 1.000000 0.764210 - Y 51 1.000000 0.764210 - Z 52 1.000000 0.764210 - C16 8 S 49 0.222290 0.230728 1.000000 0.230728 - C16 9 X 50 0.222290 0.217565 1.000000 0.217565 - Y 51 1.000000 0.217565 - Z 52 1.000000 0.217565 - H17 1 S 53 3.425251 0.431566 1.000000 0.431566 - H17 2 S 53 0.623914 0.417392 1.000000 0.417392 - H17 3 S 53 0.168855 0.187735 1.000000 0.187735 - H18 1 S 54 3.425251 0.431566 1.000000 0.431566 - H18 2 S 54 0.623914 0.417392 1.000000 0.417392 - H18 3 S 54 0.168855 0.187735 1.000000 0.187735 - C19 1 S 55 71.616837 2.707814 1.000000 2.707814 - C19 2 S 55 13.045096 2.618880 1.000000 2.618880 - C19 3 S 55 3.530512 0.816191 1.000000 0.816191 - C19 4 S 56 2.941249 -0.473239 1.000000 -0.473239 - C19 5 S 56 0.683483 0.632995 1.000000 0.632995 - C19 6 X 57 2.941249 1.215295 1.000000 1.215295 - Y 58 1.000000 1.215295 - Z 59 1.000000 1.215295 - C19 7 X 57 0.683483 0.764210 1.000000 0.764210 - Y 58 1.000000 0.764210 - Z 59 1.000000 0.764210 - C19 8 S 56 0.222290 0.230728 1.000000 0.230728 - C19 9 X 57 0.222290 0.217565 1.000000 0.217565 - Y 58 1.000000 0.217565 - Z 59 1.000000 0.217565 - H20 1 S 60 3.425251 0.431566 1.000000 0.431566 - H20 2 S 60 0.623914 0.417392 1.000000 0.417392 - H20 3 S 60 0.168855 0.187735 1.000000 0.187735 - - Effective Core Potential - - Atom Electrons represented by ECP - C1 0 - C2 0 - C3 0 - C4 0 - C5 0 - H6 0 - H7 0 - H8 0 - C9 0 - C10 0 - H11 0 - H12 0 - H13 0 - C14 0 - H15 0 - C16 0 - H17 0 - H18 0 - C19 0 - H20 0 - - no dealiasing set available for atom 1 - switch to all-analytic calculation - - Input geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - principal moments of inertia: - amu*angstrom^2: 109.23594 737.84464 847.08058 - g*cm^2: 1.81390671E-38 1.22522068E-37 1.40661135E-37 - - rotational constants: - cm^(-1): 0.15432312 0.02284713 0.01990086 - GHz: 4.62649076 0.68493968 0.59661275 - - Molecular weight: 130.08 amu - - Stoichiometry: C10H10 - Molecular Point Group: C2h - Molecule translated to center of mass - Molecule reoriented along symmetry axes - Point Group used: C2h - - - Symmetrized geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - - bond lengths (angstroms): - - C1 -C2 : 1.421154 C1 -C14 : 1.497607 - C1 -C19 : 1.422447 C2 -C3 : 1.402174 - C2 -H6 : 1.097619 C3 -C4 : 1.422447 - C3 -H7 : 1.098662 C4 -C5 : 1.421154 - C4 -C9 : 1.497607 C5 -H8 : 1.097619 - C5 -C19 : 1.402174 C9 -C10 : 1.344268 - C9 -H12 : 1.100406 C10 -H11 : 1.095990 - C10 -H13 : 1.096228 C14 -H15 : 1.100406 - C14 -C16 : 1.344268 C16 -H17 : 1.095990 - C16 -H18 : 1.096228 C19 -H20 : 1.098662 - - bond angles: - - C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 - C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 - H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 - C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 - H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 - C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 - H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 - C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 - H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 - H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 - H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 - C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 - H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 - H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 - H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 - - torsional angles: - - C1 -C2 -C3 -C4 : 0.000000 - C1 -C2 -C3 -H7 : 180.000000 - C1 -C14 -C16 -H17 : 0.000000 - C1 -C14 -C16 -H18 : 180.000000 - C1 -C19 -C5 -C4 : 0.000000 - C1 -C19 -C5 -H8 : 180.000000 - C2 -C1 -C14 -H15 : 180.000000 - C2 -C1 -C14 -C16 : 0.000000 - C2 -C1 -C19 -C5 : 0.000001 - C2 -C1 -C19 -H20 : 180.000000 - C2 -C3 -C4 -C5 : 0.000001 - C2 -C3 -C4 -C9 : 180.000000 - C3 -C2 -C1 -C14 : 180.000000 - C3 -C2 -C1 -C19 : 0.000000 - C3 -C4 -C5 -H8 : 180.000000 - C3 -C4 -C5 -C19 : 0.000000 - C3 -C4 -C9 -C10 : 180.000000 - C3 -C4 -C9 -H12 : 0.000000 - C4 -C3 -C2 -H6 : 180.000000 - C4 -C5 -C19 -H20 : 180.000000 - C4 -C9 -C10 -H11 : 0.000000 - C4 -C9 -C10 -H13 : 180.000000 - C5 -C4 -C3 -H7 : 180.000000 - C5 -C4 -C9 -C10 : 0.000000 - C5 -C4 -C9 -H12 : 180.000000 - C5 -C19 -C1 -C14 : 180.000000 - H6 -C2 -C1 -C14 : 0.000000 - H6 -C2 -C1 -C19 : 180.000000 - H6 -C2 -C3 -H7 : 0.000000 - H7 -C3 -C4 -C9 : 0.000000 - H8 -C5 -C4 -C9 : 0.000000 - H8 -C5 -C19 -H20 : 0.000000 - C9 -C4 -C5 -C19 : 180.000000 - H11 -C10 -C9 -H12 : 180.000000 - H12 -C9 -C10 -H13 : 0.000000 - C14 -C1 -C19 -H20 : 0.000000 - H15 -C14 -C1 -C19 : 0.000000 - H15 -C14 -C16 -H17 : 180.000000 - H15 -C14 -C16 -H18 : 0.000000 - C16 -C14 -C1 -C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - - Non-default options chosen: - SCF calculation type: DFT - DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - Forces will be computed, but geometry will not be optimized - HF Initial guess: read from Jaguar .in file - - Non-default print settings: - 1= 2 11= 2 18= 2 19= 2 - - end of program pre - - - start of program onee - - olap - - 1 2 3 4 5 - 1 1.000000E+00 - 2 2.483624E-01 1.000000E+00 - 3 0.000000E+00 0.000000E+00 1.000000E+00 - 4 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 6 5.850672E-07 3.564738E-02 -5.552120E-02 2.036477E-02 0.000000E+00 - 7 3.564738E-02 3.541461E-01 -3.569456E-01 1.309251E-01 0.000000E+00 - 8 5.552120E-02 3.569456E-01 -2.638456E-01 1.719623E-01 0.000000E+00 - 9 -2.036477E-02 -1.309251E-01 1.719623E-01 1.419067E-01 0.000000E+00 - 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.049813E-01 - 11 0.000000E+00 1.593343E-03 -2.420510E-03 2.833613E-03 0.000000E+00 - 12 1.593343E-03 5.633003E-02 -5.435222E-02 6.362841E-02 0.000000E+00 - 13 2.420510E-03 5.435222E-02 -3.436421E-02 6.759052E-02 0.000000E+00 - 14 -2.833613E-03 -6.362841E-02 6.759052E-02 -5.575356E-02 0.000000E+00 - 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.337250E-02 - 16 0.000000E+00 2.981928E-04 -1.528065E-04 7.995756E-04 0.000000E+00 - 17 2.981928E-04 2.168355E-02 -6.655883E-03 3.482759E-02 0.000000E+00 - 18 1.528065E-04 6.655883E-03 6.047809E-03 1.147924E-02 0.000000E+00 - 19 -7.995756E-04 -3.482759E-02 1.147924E-02 -5.182469E-02 0.000000E+00 - 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8.241600E-03 - 21 0.000000E+00 1.551480E-03 1.175153E-03 3.444148E-03 0.000000E+00 - 22 1.551480E-03 5.546966E-02 2.665712E-02 7.812691E-02 0.000000E+00 - 23 -1.175153E-03 -2.665712E-02 8.880937E-03 -4.131352E-02 0.000000E+00 - 24 -3.444148E-03 -7.812691E-02 -4.131352E-02 -9.810478E-02 0.000000E+00 - 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.297722E-02 - 26 5.035220E-03 9.225426E-02 -1.192363E-01 -1.193007E-02 0.000000E+00 - 27 8.028329E-05 5.921407E-03 -7.546613E-03 6.369183E-03 0.000000E+00 - 28 7.942722E-05 5.881774E-03 4.651003E-03 8.641393E-03 0.000000E+00 - 29 0.000000E+00 8.313499E-08 -6.879919E-08 3.372153E-07 0.000000E+00 - 30 8.313499E-08 2.567477E-04 -1.137961E-04 5.577650E-04 0.000000E+00 - 31 6.879919E-08 1.137961E-04 3.147359E-05 2.502923E-04 0.000000E+00 - 32 -3.372153E-07 -5.577650E-04 2.502923E-04 -1.144255E-03 0.000000E+00 - 33 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8.253861E-05 - 34 0.000000E+00 7.706930E-11 0.000000E+00 3.834990E-10 0.000000E+00 - 35 7.706930E-11 7.014096E-06 1.483191E-26 1.860324E-05 0.000000E+00 - 36 0.000000E+00 1.483191E-26 2.207568E-06 7.845089E-26 0.000000E+00 - 37 -3.834990E-10 -1.860324E-05 -7.845089E-26 -4.723640E-05 0.000000E+00 - 38 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.207568E-06 - 39 8.127336E-09 2.318634E-05 1.095792E-05 5.200064E-05 0.000000E+00 - 40 6.810965E-08 8.196967E-05 -7.017378E-05 1.618279E-04 0.000000E+00 - 41 0.000000E+00 3.035064E-07 -4.497407E-08 8.304650E-07 0.000000E+00 - 42 1.431409E-07 2.956745E-02 1.100708E-02 -4.807307E-02 0.000000E+00 - 43 2.956745E-02 3.177155E-01 7.857988E-02 -3.431950E-01 0.000000E+00 - 44 -1.100708E-02 -7.857988E-02 1.531823E-01 1.083255E-01 0.000000E+00 - 45 4.807307E-02 3.431950E-01 1.083255E-01 -2.951227E-01 0.000000E+00 - 46 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.779851E-01 - 47 4.907235E-03 9.056743E-02 7.588401E-02 -9.025548E-02 0.000000E+00 - 48 0.000000E+00 1.158988E-03 -5.946070E-04 -2.738105E-03 0.000000E+00 - 49 1.158988E-03 4.688721E-02 -1.508715E-02 -6.947477E-02 0.000000E+00 - 50 5.946070E-04 1.508715E-02 1.377018E-02 -2.446911E-02 0.000000E+00 - 51 2.738105E-03 6.947477E-02 -2.446911E-02 -9.359384E-02 0.000000E+00 - 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.908390E-02 - 53 7.335940E-04 2.452341E-02 -2.096610E-02 -3.009357E-02 0.000000E+00 - 54 5.774992E-05 4.819992E-03 -4.515493E-04 -8.138852E-03 0.000000E+00 - 55 5.716457E-07 3.553611E-02 4.376626E-02 3.950155E-02 0.000000E+00 - 56 3.553611E-02 3.535098E-01 2.818902E-01 2.544220E-01 0.000000E+00 - 57 -4.376626E-02 -2.818902E-01 -8.831583E-02 -2.642808E-01 0.000000E+00 - 58 -3.950155E-02 -2.544220E-01 -2.642808E-01 -3.403103E-02 0.000000E+00 - 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.044975E-01 - 60 5.114696E-03 9.329656E-02 1.163811E-01 3.315539E-02 0.000000E+00 - - 6 7 8 9 10 - 6 1.000000E+00 - 7 2.483624E-01 1.000000E+00 - 8 0.000000E+00 0.000000E+00 1.000000E+00 - 9 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 - 11 8.203850E-07 3.731500E-02 -1.150275E-02 6.079315E-02 0.000000E+00 - 12 3.731500E-02 3.635573E-01 -7.196758E-02 3.803555E-01 0.000000E+00 - 13 1.150275E-02 7.196758E-02 1.935222E-01 9.864810E-02 0.000000E+00 - 14 -6.079315E-02 -3.803555E-01 9.864810E-02 -3.091770E-01 0.000000E+00 - 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.121875E-01 - 16 0.000000E+00 1.551480E-03 1.175153E-03 3.444148E-03 0.000000E+00 - 17 1.551480E-03 5.546966E-02 2.665712E-02 7.812691E-02 0.000000E+00 - 18 -1.175153E-03 -2.665712E-02 8.880937E-03 -4.131352E-02 0.000000E+00 - 19 -3.444148E-03 -7.812691E-02 -4.131352E-02 -9.810478E-02 0.000000E+00 - 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.297722E-02 - 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48 0.000000E+00 -1.693201E-01 -2.799474E+01 - 49 0.000000E+00 -1.597242E+00 -6.819642E+00 -1.490430E+01 - 50 0.000000E+00 -1.810393E+00 -3.951204E-02 -4.533912E-01 -1.390962E+01 - 51 0.000000E+00 -9.018972E-01 -1.018007E-01 -1.179601E+00 -2.051893E-01 - 52 -3.427673E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - 53 0.000000E+00 -2.278879E-01 -1.693115E+00 -6.699033E+00 5.799740E+00 - 54 0.000000E+00 -7.015091E-01 -1.685752E+00 -6.335908E+00 -1.892828E+00 - 55 0.000000E+00 -4.120776E-02 0.000000E+00 -9.506360E-05 -1.430522E-04 - 56 0.000000E+00 -5.794848E-01 -8.614230E-05 -3.222626E-02 -2.600940E-02 - 57 0.000000E+00 -6.160837E-02 1.296771E-04 2.733401E-02 1.301758E-02 - 58 0.000000E+00 8.028243E-01 2.792855E-04 5.655026E-02 4.726283E-02 - 59 -3.200189E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - 60 0.000000E+00 -8.297662E-01 -1.640953E-04 -2.000918E-02 -2.293242E-02 - - 51 52 53 54 55 - 51 -1.412637E+01 - 52 0.000000E+00 -1.352940E+01 - 53 -1.239132E+00 0.000000E+00 -1.182639E+01 - 54 5.015957E+00 0.000000E+00 -1.884870E+00 -1.059765E+01 - 55 -3.086920E-04 0.000000E+00 -7.401792E-05 -9.033856E-06 -3.141017E+01 - 56 -5.794408E-02 0.000000E+00 -1.278848E-02 -3.415802E-03 -7.667905E+00 - 57 5.077560E-02 0.000000E+00 1.535222E-02 2.040039E-03 1.050053E-01 - 58 9.401788E-02 0.000000E+00 1.841917E-02 6.633020E-03 -2.023368E-02 - 59 0.000000E+00 -9.343875E-03 0.000000E+00 0.000000E+00 0.000000E+00 - 60 -2.855642E-02 0.000000E+00 -4.236045E-03 -3.888727E-03 -1.882177E+00 - - 56 57 58 59 60 - 56 -1.832618E+01 - 57 1.225304E+00 -1.737114E+01 - 58 -2.335104E-01 -7.013798E-02 -1.765967E+01 - 59 0.000000E+00 0.000000E+00 0.000000E+00 -1.679506E+01 - 60 -7.800109E+00 -6.261866E+00 2.235699E+00 0.000000E+00 -1.330174E+01 - - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction read from .in file - reading wavefunction from input file - 45 orbitals read from .in file - virtual orbitals input are ignored - Largest Normalization error 5.551115123125783E-015 - RMS Normalization error 6.993678432125954E-016 - - Irreducible Total no No of occupied orbitals - representation orbitals Shell_1 Shell_2 ... - Ag 25 15 - Bg 5 3 - Au 5 2 - Bu 25 15 - ------------------------ - Orbital occupation/shell 1.000 - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 0 0 0 2430 2430 0 0 2430 - grid # 2 0 0 0 756 756 0 0 756 - grid # 3 0 0 0 3001 3001 0 0 3001 - grid # 4 0 0 0 3756 3756 0 0 3033 - grid # 5 0 0 0 426 426 0 0 464 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 2430 2430 2430 0 2430 0 2430 0 - grid # 2 756 756 756 0 756 0 756 0 - grid # 3 3001 3001 3001 0 3001 0 3001 0 - grid # 4 3756 3756 3033 0 3033 0 3033 0 - grid # 5 426 426 464 0 464 0 464 0 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 0 0 2430 2430 24300 - grid # 2 0 0 756 756 7560 - grid # 3 0 0 3001 3001 30010 - grid # 4 0 0 3756 3033 33945 - grid # 5 0 0 426 464 4450 - - end of program grid - - - start of program scf - number of electrons.......... 70 - number of alpha electrons.... 35 - number of beta electrons..... 35 - number of orbitals, total.... 60 - number of doubly-occ'd orbs.. 35 - number of open shell orbs.... 0 - number of occupied orbitals.. 35 - number of virtual orbitals... 25 - number of hamiltonians....... 1 - number of shells............. 1 - SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.30825872892 3.1E-06 7.1E-05 -etot 2 Y N 0 N -382.30825874363 1.5E-08 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1400.56857103346 - (I) Total two-electron terms..... 572.36096462731 - (J) Coulomb.................... 630.20460650705 - (K) Exchange+Correlation....... -57.84364187974 - (L) Electronic energy............ -828.20760640615 (E+I) - (N) Total energy................. -382.30825874363 (A+L) - - SCFE: SCF energy: DFT -382.30825874363 hartrees iterations: 2 - - - HOMO energy: -0.15308 - LUMO energy: 0.03742 - - Orbital energies/symmetry label: - -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag - -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag - -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu - -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag - -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag - -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag - -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au - -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg - -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au - 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg - 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag - 0.41096 Ag - - end of program scf - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - - KE-der - 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- end of program der1a - - - start of program der1b - - forces (hartrees/bohr) : total - - atom label x y z - ---- -------- ------------- ------------- ------------- - 1 C1 8.712659E-05 -8.979957E-05 0.000000E+00 - 2 C2 -3.168302E-04 -2.482454E-04 0.000000E+00 - 3 C3 -2.037556E-04 1.966866E-05 0.000000E+00 - 4 C4 -8.712659E-05 8.979957E-05 0.000000E+00 - 5 C5 3.168302E-04 2.482454E-04 0.000000E+00 - 6 H6 -2.371978E-05 -7.204772E-06 0.000000E+00 - 7 H7 -4.192346E-05 -2.569269E-05 0.000000E+00 - 8 H8 2.371978E-05 7.204772E-06 0.000000E+00 - 9 C9 -6.322073E-05 1.255241E-04 0.000000E+00 - 10 C10 8.864072E-05 1.317510E-04 0.000000E+00 - 11 H11 -1.914268E-05 2.872860E-05 0.000000E+00 - 12 H12 -7.017867E-05 8.661429E-05 0.000000E+00 - 13 H13 -3.300850E-06 1.215010E-05 0.000000E+00 - 14 C14 6.322073E-05 -1.255241E-04 0.000000E+00 - 15 H15 7.017867E-05 -8.661429E-05 0.000000E+00 - 16 C16 -8.864072E-05 -1.317510E-04 0.000000E+00 - 17 H17 1.914268E-05 -2.872860E-05 0.000000E+00 - 18 H18 3.300850E-06 -1.215010E-05 0.000000E+00 - 19 C19 2.037556E-04 -1.966866E-05 0.000000E+00 - 20 H20 4.192346E-05 2.569269E-05 0.000000E+00 - ------------- ------------- ------------- ------------- - total 0.000000E+00 0.000000E+00 0.000000E+00 - - end of program der1b - - Total cpu seconds user: 24.940 user+sys: 26.040 - - Total elapsed time: 30 seconds - -Job dvb_sp_b completed on a-gle at Tue Aug 1 15:11:29 2006 diff --git a/Jaguar/Jaguar4.2/dvb_un_sp.out b/Jaguar/Jaguar4.2/dvb_un_sp.out deleted file mode 100644 index a745e6a..0000000 --- a/Jaguar/Jaguar4.2/dvb_un_sp.out +++ /dev/null @@ -1,951 +0,0 @@ -Job dvb_un_sp started on c-gle.ch.cam.ac.uk at Thu Apr 6 14:12:05 2006 - +--------------------------------------------------------------------+ - | Jaguar version 4.2, release 77 | - | | - | Copyright 1991-2000 Schrodinger, Inc. | - | All Rights Reserved. | - | | - | Use of this program should be acknowledged in publications as: | - | Jaguar 4.2, Schrodinger, Inc., Portland, Oregon, 2000. | - +--------------------------------------------------------------------+ - - start of program pre - Job name: dvb_un_sp - Executables used: /usr/glea/schrodinger/jaguar-v42077/bin/Linux-x86 - Temporary files : /home/tmp/rsp25/dvb_un_sp - - Input file comments: - ../../Gaussian/basicGaussian03/dvb_sp.out - - entry_name: dvb_sp-1 - - basis set: sto-3g - net molecular charge: 1 - multiplicity: 2 - - number of basis functions.... 60 - no dealiasing set available for atom 1 - switch to all-analytic calculation - - Input geometry: - angstroms - atom x y z - C1 0.2694810000 -1.4100870000 0.0000000000 - C2 -1.0647520000 -0.9207000000 0.0000000000 - C3 -1.3254340000 0.4570290000 0.0000000000 - C4 -0.2694810000 1.4100870000 0.0000000000 - C5 1.0647520000 0.9207000000 0.0000000000 - H6 -1.9044340000 -1.6275960000 0.0000000000 - H7 -2.3647720000 0.8131670000 0.0000000000 - H8 1.9044340000 1.6275960000 0.0000000000 - C9 -0.6037320000 2.8699170000 0.0000000000 - C10 0.2694810000 3.8919520000 0.0000000000 - H11 1.3551660000 3.7420140000 0.0000000000 - H12 -1.6819040000 3.0900050000 0.0000000000 - H13 -0.0740290000 4.9329690000 0.0000000000 - C14 0.6037320000 -2.8699170000 0.0000000000 - H15 1.6819040000 -3.0900050000 0.0000000000 - C16 -0.2694810000 -3.8919520000 0.0000000000 - H17 -1.3551660000 -3.7420140000 0.0000000000 - H18 0.0740290000 -4.9329690000 0.0000000000 - C19 1.3254340000 -0.4570290000 0.0000000000 - H20 2.3647720000 -0.8131670000 0.0000000000 - - Molecular weight: 130.08 amu - - - Stoichiometry: C10H10 - Molecular Point Group: C2h - Point Group used: C1 (symmetry turned off) - - bond lengths (angstroms): - - C1 C2 : 1.421154 C1 C14 : 1.497607 - C1 C19 : 1.422447 C2 C3 : 1.402174 - C2 H6 : 1.097619 C3 C4 : 1.422447 - C3 H7 : 1.098662 C4 C5 : 1.421154 - C4 C9 : 1.497607 C5 H8 : 1.097619 - C5 C19 : 1.402174 C9 C10 : 1.344268 - C9 H12 : 1.100406 C10 H11 : 1.095990 - C10 H13 : 1.096228 C14 H15 : 1.100406 - C14 C16 : 1.344268 C16 H17 : 1.095990 - C16 H18 : 1.096228 C19 H20 : 1.098662 - - bond angles - - C14 C1 C2 : 123.039140 C19 C1 C2 : 117.789270 - C19 C1 C14 : 119.171590 C3 C2 C1 : 120.857022 - H6 C2 C1 : 119.764592 H6 C2 C3 : 119.378387 - C4 C3 C2 : 121.353708 H7 C3 C2 : 119.628810 - H7 C3 C4 : 119.017482 C5 C4 C3 : 117.789270 - C9 C4 C3 : 119.171590 C9 C4 C5 : 123.039140 - H8 C5 C4 : 119.764592 C19 C5 C4 : 120.857022 - C19 C5 H8 : 119.378387 C10 C9 C4 : 126.593399 - H12 C9 C4 : 114.433788 H12 C9 C10 : 118.972814 - H11 C10 C9 : 122.647066 H13 C10 C9 : 121.228248 - H13 C10 H11 : 116.124686 H15 C14 C1 : 114.433788 - C16 C14 C1 : 126.593399 C16 C14 H15 : 118.972814 - H17 C16 C14 : 122.647066 H18 C16 C14 : 121.228248 - H18 C16 H17 : 116.124686 C5 C19 C1 : 121.353708 - H20 C19 C1 : 119.017482 H20 C19 C5 : 119.628810 - - torsional angles - - C1 C2 C3 C4 : 0.000000 C1 C2 C3 H7 : 180.000000 - C1 C14 C16 H17 : 0.000000 C1 C14 C16 H18 : 180.000000 - C1 C19 C5 C4 : 0.000000 C1 C19 C5 H8 : 180.000000 - C2 C1 C14 H15 : 180.000000 C2 C1 C14 C16 : 0.000000 - C2 C1 C19 C5 : 0.000001 C2 C1 C19 H20 : 180.000000 - C2 C3 C4 C5 : 0.000001 C2 C3 C4 C9 : 180.000000 - C3 C2 C1 C14 : 180.000000 C3 C2 C1 C19 : 0.000000 - C3 C4 C5 H8 : 180.000000 C3 C4 C5 C19 : 0.000000 - C3 C4 C9 C10 : 180.000000 C3 C4 C9 H12 : 0.000000 - C4 C3 C2 H6 : 180.000000 C4 C5 C19 H20 : 180.000000 - C4 C9 C10 H11 : 0.000000 C4 C9 C10 H13 : 180.000000 - C5 C4 C3 H7 : 180.000000 C5 C4 C9 C10 : 0.000000 - C5 C4 C9 H12 : 180.000000 C5 C19 C1 C14 : 180.000000 - H6 C2 C1 C14 : 0.000000 H6 C2 C1 C19 : 180.000000 - H6 C2 C3 H7 : 0.000000 H7 C3 C4 C9 : 0.000000 - H8 C5 C4 C9 : 0.000000 H8 C5 C19 H20 : 0.000000 - C9 C4 C5 C19 : 180.000000 H11 C10 C9 H12 : 180.000000 - H12 C9 C10 H13 : 0.000000 C14 C1 C19 H20 : 0.000000 - H15 C14 C1 C19 : 0.000000 H15 C14 C16 H17 : 180.000000 - H15 C14 C16 H18 : 0.000000 C16 C14 C1 C19 : 180.000000 - - nuclear repulsion energy....... 445.899347663 hartrees - - Non-default options chosen: - SCF calculation type: UDFT - UDFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - Forces will be computed, but geometry will not be optimized - Vibrational frequencies and related properties will be computed - from analytic second derivatives - HF Initial guess: read from Jaguar .in file - J and K strips stored in core if nfb*nham < 1500 - - Non-default print settings: - 11= 2 - - end of program pre - - - start of program onee - smallest eigenvalue of S: 1.814E-01 - number of canonical orbitals..... 60 - end of program onee - - - start of program hfig - initial wavefunction read from .in file - - Unrestricted initial guess not found - Will try to use restricted guess - - 45 orbitals read from .in file - virtual orbitals input are ignored - Largest Normalization error 5.551115123125782E-015 - RMS Normalization error 6.968997210286370E-016 - - - Unrestricted Spin Properties ... - Sz*(Sz+1) .............. 0.750 - of initial guess 0.750 - - - end of program hfig - - - start of program probe - end of program probe - - - start of program grid - - number of gridpoints: - atom C1 C2 C3 C4 C5 H6 H7 H8 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom C9 C10 H11 H12 H13 C14 H15 C16 - grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 - grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 - grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 - - number of gridpoints: - atom H17 H18 C19 H20 total - grid # 1 4304 4304 4304 4304 86080 - grid # 2 1192 1192 1192 1192 23840 - grid # 3 5226 5226 5226 5226 104520 - - end of program grid - - - start of program scfa - number of electrons.......... 69 - number of alpha electrons.... 35 - number of beta electrons..... 34 - number of alpha orbitals..... 60 - number of beta orbitals...... 60 - number of alpha occupied orb.. 35 - number of alpha virtual orb... 25 - number of beta occupied orb... 34 - number of beta virtual orb.... 26 - SCF type: UDFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.06476343152 1.3E-03 1.9E-02 -etot 2 Y Y 0 N -382.07620216078 1.1E-02 4.7E-04 1.5E-02 -etot 3 N Y 0 N -382.08064655909 4.4E-03 1.3E-04 5.1E-03 -etot 4 Y Y 0 N -382.08103575426 3.9E-04 1.7E-04 3.0E-03 -etot 5 Y Y 0 N -382.08128719753 2.5E-04 7.8E-05 2.4E-03 -etot 6 Y Y 0 N -382.08135795749 7.1E-05 5.5E-05 8.7E-04 -etot 7 N Y 0 N -382.08137882090 2.1E-05 2.0E-05 3.7E-04 -etot 8 Y Y 0 N -382.08138190648 3.1E-06 8.8E-06 1.6E-04 -etot 9 Y Y 0 N -382.08138256644 6.6E-07 4.8E-06 8.5E-05 -etot 10 Y N 0 N -382.08138267276 1.1E-07 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1386.55973315882 - (I) Total two-electron terms..... 558.57900282354 - (L) Electronic energy............ -827.98073033527 (E+I) - (N) Total energy................. -382.08138267276 (A+L) - - Total Coulomb Exchange+Corr. - Total two-electron terms 558.57900282354 615.94139745295 -57.36239462941 - Hamiltonian 1........ 291.36756393612 311.90220571547 -20.53464177936 - Hamiltonian 2........ 283.87855558788 304.03919173748 -20.16063614960 - - SCFE: SCF energy: UDFT -382.08138267276 hartrees iterations: 10 - - - Alpha HOMO energy: -0.36975 -LUMO energy: -0.17750 - - Alpha Orbital energies: - -10.25358 -10.25353 -10.21931 -10.21927 -10.21792 -10.21782 - -10.21773 -10.21772 -10.21537 -10.21537 -1.02078 -0.96193 - -0.92165 -0.89905 -0.87687 -0.78726 -0.75962 -0.72274 - -0.70380 -0.65031 -0.63512 -0.60375 -0.59604 -0.58791 - -0.56839 -0.55243 -0.53736 -0.53366 -0.50119 -0.49297 - -0.48269 -0.47367 -0.41796 -0.39421 -0.36975 -0.17750 - -0.11128 -0.09444 -0.02960 0.06019 0.13951 0.14908 - 0.17924 0.19661 0.21543 0.22102 0.23989 0.24156 - 0.26213 0.28527 0.32050 0.34375 0.37960 0.39895 - 0.42557 0.43815 0.47768 0.50599 0.56819 0.58202 - - - Beta HOMO energy: -0.38882 -LUMO energy: -0.30054 - - Beta Orbital energies: - -10.25060 -10.25056 -10.21900 -10.21897 -10.21857 -10.21857 - -10.21770 -10.21759 -10.21091 -10.21091 -1.01473 -0.95449 - -0.91379 -0.89741 -0.86468 -0.78194 -0.75557 -0.71884 - -0.70068 -0.64811 -0.63305 -0.60101 -0.59325 -0.58502 - -0.56767 -0.54949 -0.53541 -0.51737 -0.49958 -0.49148 - -0.48112 -0.45085 -0.39103 -0.38882 -0.30054 -0.14706 - -0.10317 -0.07373 -0.00823 0.07639 0.14194 0.15097 - 0.18110 0.19812 0.22105 0.22637 0.24294 0.24658 - 0.26928 0.29046 0.32423 0.34722 0.38108 0.40110 - 0.42990 0.44071 0.48146 0.51139 0.57191 0.58519 - - - - Unrestricted Spin Properties ... - Sz*(Sz+1) 0.750 - ... 0.778 - - - end of program scfa - - - start of program cutabab2 - end of program cutabab2 - - - start of program der1a - end of program der1a - - - start of program der1bb - - forces (hartrees/bohr) : total - - atom label x y z - ---- ----- ------------- ------------- ------------- - 1 C1 5.422992E-03 -3.790430E-02 1.409214E-10 - 2 C2 -2.663150E-02 1.802784E-02 4.707724E-10 - 3 C3 -1.843837E-02 -2.634561E-02 1.157641E-10 - 4 C4 -5.422437E-03 3.790340E-02 -3.615118E-10 - 5 C5 2.663217E-02 -1.802727E-02 -2.491073E-10 - 6 H6 -1.889702E-03 -3.939693E-04 -1.343639E-11 - 7 H7 -1.872513E-03 9.763203E-05 9.471461E-11 - 8 H8 1.891003E-03 3.945037E-04 2.286505E-10 - 9 C9 -2.297597E-02 -4.405113E-02 -2.249351E-10 - 10 C10 2.349467E-02 1.942089E-02 -6.376566E-10 - 11 H11 4.807172E-03 -1.085909E-04 2.800574E-10 - 12 H12 -1.871202E-03 1.836280E-04 1.249244E-10 - 13 H13 -2.195632E-03 4.372889E-03 9.675983E-11 - 14 C14 2.297522E-02 4.405066E-02 1.250088E-10 - 15 H15 1.871853E-03 -1.829309E-04 1.245295E-10 - 16 C16 -2.349515E-02 -1.942142E-02 9.411924E-10 - 17 H17 -4.807064E-03 1.086396E-04 -1.794668E-10 - 18 H18 2.195606E-03 -4.372809E-03 9.408450E-11 - 19 C19 1.843616E-02 2.634442E-02 -6.193558E-11 - 20 H20 1.872686E-03 -9.647966E-05 -8.754867E-11 - ----------- ------------- ------------- ------------- - total 6.198483E-10 -1.763837E-09 1.021782E-09 - - end of program der1bb - - - start of program scf - number of electrons.......... 69 - number of alpha electrons.... 35 - number of beta electrons..... 34 - number of alpha orbitals..... 60 - number of beta orbitals...... 60 - number of alpha occupied orb.. 35 - number of alpha virtual orb... 25 - number of beta occupied orb... 34 - number of beta virtual orb.... 26 - SCF type: UDFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) - - i u d i g - t p i c r RMS maximum - e d i u i energy density DIIS - r t s t d total energy change change error - -etot 1 N N 0 N -382.08138345188 1.2E-06 2.9E-05 -etot 2 Y N 0 N -382.08138345533 3.4E-09 0.0E+00 0.0E+00 - - - Energy components, in hartrees: - (A) Nuclear repulsion............ 445.89934766251 - (E) Total one-electron terms..... -1386.55992593883 - (I) Total two-electron terms..... 558.57919482099 - (L) Electronic energy............ -827.98073111784 (E+I) - (N) Total energy................. -382.08138345533 (A+L) - - Total Coulomb Exchange+Corr. - Total two-electron terms 558.57919482099 615.94159333159 -57.36239851060 - Hamiltonian 1........ 291.36748982096 311.90213324101 -20.53464342005 - Hamiltonian 2........ 283.87882280953 304.03946009059 -20.16063728105 - - SCFE: SCF energy: UDFT -382.08138345533 hartrees iterations: 2 - - - Alpha HOMO energy: -0.36976 -LUMO energy: -0.17750 - - Alpha Orbital energies: - -10.25357 -10.25352 -10.21931 -10.21927 -10.21790 -10.21780 - -10.21772 -10.21771 -10.21539 -10.21538 -1.02077 -0.96192 - -0.92166 -0.89905 -0.87687 -0.78725 -0.75962 -0.72275 - -0.70380 -0.65031 -0.63511 -0.60375 -0.59604 -0.58792 - -0.56838 -0.55243 -0.53736 -0.53365 -0.50120 -0.49297 - -0.48269 -0.47367 -0.41797 -0.39420 -0.36976 -0.17750 - -0.11127 -0.09444 -0.02960 0.06020 0.13951 0.14908 - 0.17925 0.19661 0.21543 0.22102 0.23990 0.24156 - 0.26213 0.28527 0.32050 0.34375 0.37961 0.39896 - 0.42557 0.43815 0.47768 0.50599 0.56820 0.58203 - - - Beta HOMO energy: -0.38882 -LUMO energy: -0.30054 - - Beta Orbital energies: - -10.25060 -10.25055 -10.21900 -10.21897 -10.21856 -10.21856 - -10.21768 -10.21757 -10.21092 -10.21092 -1.01472 -0.95449 - -0.91379 -0.89740 -0.86468 -0.78194 -0.75557 -0.71884 - -0.70067 -0.64811 -0.63305 -0.60101 -0.59325 -0.58502 - -0.56766 -0.54949 -0.53541 -0.51737 -0.49958 -0.49147 - -0.48111 -0.45084 -0.39102 -0.38882 -0.30054 -0.14706 - -0.10316 -0.07373 -0.00823 0.07639 0.14194 0.15097 - 0.18111 0.19812 0.22105 0.22638 0.24294 0.24658 - 0.26928 0.29046 0.32424 0.34722 0.38108 0.40111 - 0.42990 0.44071 0.48146 0.51139 0.57192 0.58519 - - - - Unrestricted Spin Properties ... - Sz*(Sz+1) 0.750 - ... 0.778 - - - end of program scf - - - start of program cutabab2 - end of program cutabab2 - - - start of program der2a - end of program der2a - - - start of program der2b - end of program der2b - - - start of program der2nda - end of program der2nda - - - start of program der2ndb - end of program der2ndb - - - start of program cphfa - WARNING: The diagonal element of A is negative - Ignore the scaling matrix - 1 vectors produced in CPHF - - v i j k i g - e t c c c r - c e o o u i - t r r r t d RMS - - 1 1 5 2 0 N 1.2E-02 - 1 2 5 2 0 N 2.6E-03 - 1 3 5 2 0 N 1.6E-03 - 1 4 5 2 0 N 4.5E-04 - 1 5 5 2 0 N 2.6E-04 - 1 6 5 2 0 N 5.7E-05 - 1 7 5 2 0 N 3.9E-05 - end of program cphfa - - - start of program freq - - harmonic frequencies in cm**-1 reduced masses and - normal modes in cartesian coordinates: - - frequencies -167.79 -138.68 110.61 120.09 212.65 261.23 392.82 - reduc. mass 1.13 0.71 0.84 1.46 1.17 0.83 0.85 - C1 X 0.00000 0.00000 0.00000 0.05332 -0.06650 0.00000 0.00002 - C1 Y 0.00000 0.00000 0.00000 -0.01271 -0.01893 0.00000 -0.00002 - C1 Z -0.03012 0.04636 0.03021 0.00000 0.00000 0.11545 -0.09923 - C2 X 0.00000 0.00000 0.00000 0.05637 -0.04418 0.00000 0.00002 - 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C16 X 0.00042 0.00021 -0.00023 0.05066 0.05068 - C16 Y 0.00105 0.00140 -0.00147 -0.04403 -0.04401 - C16 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H17 X -0.00876 -0.00930 0.01140 -0.45470 -0.45375 - H17 Y 0.00170 0.00181 -0.00202 0.06448 0.06433 - H17 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H18 X 0.00367 0.00526 -0.00618 -0.15059 -0.15081 - H18 Y -0.01040 -0.01519 0.01817 0.45590 0.45661 - H18 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - C19 X 0.04901 0.02835 0.03057 -0.00002 -0.00012 - C19 Y -0.01468 -0.01292 -0.01294 -0.00001 0.00007 - C19 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - H20 X -0.54139 -0.31727 -0.33373 -0.00013 0.00056 - H20 Y 0.18430 0.10917 0.11473 -0.00004 -0.00015 - H20 Z 0.00000 0.00000 0.00000 0.00000 0.00000 - - - Thermochemical Properties: - pressure: 1.0000 atm - rotational symmetry number: 2 - vibrational frequencies below 10.0 cm-1 excluded: 2 - zero point energy: 109.685 kcal/mol - - temp(K) Cp (cal/mol K) S (cal/mol K) H (kcal/mol) G (kcal/mol) - 0.00 7.9489 23.3562 0.0000 0.0000 - 298.15 36.9693 90.1563 6.7162 -20.1639 - - end of program freq - - Total cpu seconds user: 7273.210 user+sys: 7430.680 - -Job dvb_un_sp completed on c-gle.ch.cam.ac.uk at Thu Apr 6 16:16:57 2006 From 49adb4f6cae02dc08d14549ad499eccd5f4659fb Mon Sep 17 00:00:00 2001 From: Shiv Upadhyay Date: Thu, 30 Jul 2026 11:42:29 -0400 Subject: [PATCH 2/2] Remove an ancient version of Jaguar --- regressionfiles.yaml | 18 ------------------ 1 file changed, 18 deletions(-) diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 208c960..1d115c2 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -561,24 +561,6 @@ regressions: - loc_entry: Gaussian/Gaussian98/test_Cu2.log - loc_entry: Gaussian/Gaussian98/test_H2.log - loc_entry: Gaussian/Gaussian98/water_zmatrix_nosym.log - - loc_entry: Jaguar/Jaguar4.2/dvb_gopt.out - tests: - - JaguarGeoOptTest_nmo45 - - loc_entry: Jaguar/Jaguar4.2/dvb_gopt_b.out - tests: - - GenericGeoOptTest_norotconsts - - loc_entry: Jaguar/Jaguar4.2/dvb_ir.out - tests: - - JaguarIRTest_v42 - - loc_entry: Jaguar/Jaguar4.2/dvb_sp.out - tests: - - JaguarSPTest_nmo45 - - loc_entry: Jaguar/Jaguar4.2/dvb_sp_b.out - tests: - - JaguarSPTest_nmo45 - - loc_entry: Jaguar/Jaguar4.2/dvb_un_sp.out - tests: - - JaguarSPunTest_nmo_all_nomosyms - loc_entry: Jaguar/Jaguar6.0/dvb_gopt.out tests: - JaguarGeoOptTest_6_31gss