Entering Link 1 = C:\G09W\l1.exe PID= 4100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ lkr_selecta_opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Cyclohexadiene optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.08404 -3.03506 4.24578 C -6.59309 -3.09991 3.87274 C -5.7018 -2.35432 4.57079 C -6.17077 -1.54377 5.79552 C -7.39553 -1.77385 6.32902 C -8.25479 -2.92234 5.77321 H -6.26595 -3.70939 3.0564 H -8.50778 -2.17507 3.77063 H -8.58881 -3.91669 3.90987 H -5.52609 -0.80924 6.23113 H -7.75117 -1.17751 7.14314 H -7.93637 -3.83088 6.24016 H -9.28845 -2.75005 5.98948 H -4.67703 -2.3191 4.26502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 estimate D2E/DX2 ! ! R2 R(1,6) 1.5411 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(1,9) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3556 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5417 estimate D2E/DX2 ! ! R8 R(3,14) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3556 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.5383 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5385 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.0614 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.2656 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.722 estimate D2E/DX2 ! ! A5 A(6,1,9) 108.6117 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.6334 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.2886 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3553 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.3409 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A11 A(2,3,14) 120.0436 estimate D2E/DX2 ! ! A12 A(4,3,14) 120.0688 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8834 estimate D2E/DX2 ! ! A14 A(3,4,10) 120.0688 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.0436 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.2886 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.3409 estimate D2E/DX2 ! ! A18 A(6,5,11) 120.3553 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.5385 estimate D2E/DX2 ! ! A20 A(1,6,12) 109.722 estimate D2E/DX2 ! ! A21 A(1,6,13) 108.6117 estimate D2E/DX2 ! ! A22 A(5,6,12) 108.0614 estimate D2E/DX2 ! ! A23 A(5,6,13) 110.2656 estimate D2E/DX2 ! ! A24 A(12,6,13) 109.6334 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -37.3331 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 144.0834 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 82.7473 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -95.8362 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -157.4415 estimate D2E/DX2 ! ! D6 D(9,1,2,7) 23.975 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 51.5413 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -67.5379 estimate D2E/DX2 ! ! D9 D(2,1,6,13) 172.6366 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -67.5379 estimate D2E/DX2 ! ! D11 D(8,1,6,12) 173.3829 estimate D2E/DX2 ! ! D12 D(8,1,6,13) 53.5574 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 172.6366 estimate D2E/DX2 ! ! D14 D(9,1,6,12) 53.5574 estimate D2E/DX2 ! ! D15 D(9,1,6,13) -66.2681 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 4.9542 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -174.2995 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -176.4621 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 4.2843 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 12.8327 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -167.9138 estimate D2E/DX2 ! ! D22 D(14,3,4,5) -167.9138 estimate D2E/DX2 ! ! D23 D(14,3,4,10) 11.3396 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 4.9542 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -176.4621 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -174.2995 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 4.2843 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 82.7473 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -157.4415 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 144.0834 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -95.8362 estimate D2E/DX2 ! ! D33 D(11,5,6,13) 23.975 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.084036 -3.035061 4.245776 2 6 0 -6.593092 -3.099912 3.872740 3 6 0 -5.701801 -2.354325 4.570791 4 6 0 -6.170774 -1.543771 5.795522 5 6 0 -7.395528 -1.773851 6.329015 6 6 0 -8.254795 -2.922336 5.773211 7 1 0 -6.265952 -3.709393 3.056400 8 1 0 -8.507780 -2.175073 3.770632 9 1 0 -8.588812 -3.916688 3.909866 10 1 0 -5.526091 -0.809242 6.231126 11 1 0 -7.751165 -1.177509 7.143140 12 1 0 -7.936367 -3.830883 6.240165 13 1 0 -9.288450 -2.750049 5.989483 14 1 0 -4.677027 -2.319101 4.265015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538270 0.000000 3 C 2.498816 1.355572 0.000000 4 C 2.878581 2.509386 1.541719 0.000000 5 C 2.530727 2.904416 2.509386 1.355572 0.000000 6 C 1.541079 2.530727 2.878581 2.498816 1.538270 7 H 2.274812 1.070000 2.108994 3.493103 3.966394 8 H 1.070000 2.128798 2.923338 3.155997 2.818405 9 H 1.070000 2.156710 3.348527 3.877285 3.444991 10 H 3.929245 3.456536 2.274833 1.070000 2.105908 11 H 3.457748 3.966394 3.493103 2.108994 1.070000 12 H 2.152377 2.818405 3.155997 2.923338 2.128798 13 H 2.138308 3.444991 3.877285 3.348527 2.156710 14 H 3.481476 2.105908 1.070000 2.274833 3.456536 6 7 8 9 10 6 C 0.000000 7 H 3.457748 0.000000 8 H 2.152377 2.808925 0.000000 9 H 2.138308 2.483355 1.749050 0.000000 10 H 3.481476 4.363159 4.099999 4.942138 0.000000 11 H 2.274812 5.031674 3.597417 4.319585 2.432764 12 H 1.070000 3.597417 3.027674 2.421434 3.865207 13 H 1.070000 4.319585 2.421434 2.485025 4.240338 14 H 3.929245 2.432764 3.865207 4.240338 2.620339 11 12 13 14 11 H 0.000000 12 H 2.808925 0.000000 13 H 2.483355 1.749050 0.000000 14 H 4.363159 4.099999 4.942138 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353965 0.684427 -1.197064 2 6 0 -0.045588 1.451492 0.100160 3 6 0 0.045588 0.769510 1.268134 4 6 0 -0.045588 -0.769510 1.268134 5 6 0 0.045588 -1.451492 0.100160 6 6 0 0.353965 -0.684427 -1.197064 7 1 0 0.073076 2.514775 0.084431 8 1 0 -1.413013 0.543227 -1.255195 9 1 0 -0.018506 1.242375 -2.046218 10 1 0 -0.168618 -1.299274 2.189608 11 1 0 -0.073076 -2.514775 0.084431 12 1 0 1.413013 -0.543227 -1.255195 13 1 0 0.018506 -1.242375 -2.046218 14 1 0 0.168618 1.299274 2.189608 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005131 4.9030837 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698809678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118474575E-01 A.U. after 12 cycles Convg = 0.2138D-08 -V/T = 1.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.872104 Mulliken atomic charges: 1 1 C -0.124327 2 C -0.166491 3 C -0.140273 4 C -0.140273 5 C -0.166491 6 C -0.124327 7 H 0.127839 8 H 0.091440 9 H 0.083916 10 H 0.127896 11 H 0.127839 12 H 0.091440 13 H 0.083916 14 H 0.127896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051029 2 C -0.038652 3 C -0.012377 4 C -0.012377 5 C -0.038652 6 C 0.051029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809678D+02 E-N=-2.207552433604D+02 KE=-2.017325237540D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061853731 -0.005805579 0.029320243 2 6 -0.021356736 0.029829272 0.040513488 3 6 -0.051444904 0.019116073 0.042415899 4 6 -0.013106150 -0.048879269 -0.047435817 5 6 0.014049490 -0.033198496 -0.041081748 6 6 0.039007742 0.052310780 -0.021476586 7 1 -0.001114420 -0.010594552 -0.015835826 8 1 -0.013861342 0.028777743 -0.016545543 9 1 -0.015289616 -0.028963699 -0.012078381 10 1 0.015583003 0.011709742 0.000503563 11 1 -0.010752645 0.005122886 0.014912964 12 1 0.010777266 -0.030199749 0.016305705 13 1 -0.033261940 0.006577551 0.008302690 14 1 0.018916521 0.004197296 0.002179349 ------------------------------------------------------------------- Cartesian Forces: Max 0.061853731 RMS 0.027407578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541719 RMS 0.014721104 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474293D-02 EMin= 4.85562850D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082087 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R2 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R3 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R4 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R5 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R6 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R7 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R8 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R9 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R10 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R11 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R12 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 A1 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A2 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A3 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A4 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A5 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A6 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A7 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A8 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A9 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A10 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A11 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A12 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A13 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A14 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A15 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A16 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A17 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A18 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A21 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A22 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A23 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D2 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D3 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D4 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D5 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D6 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D7 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D8 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D9 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D10 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D11 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D12 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D13 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D14 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D15 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D16 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D17 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D18 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D19 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D20 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D21 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D22 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D23 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D24 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D25 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D26 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D27 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D28 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D29 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D30 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D31 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D32 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D33 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.131338 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.063503 -3.027091 4.257023 2 6 0 -6.615609 -3.075634 3.914886 3 6 0 -5.736624 -2.341894 4.610206 4 6 0 -6.178665 -1.575896 5.752786 5 6 0 -7.386215 -1.804216 6.285842 6 6 0 -8.234163 -2.911326 5.765165 7 1 0 -6.302899 -3.696914 3.076540 8 1 0 -8.499096 -2.136530 3.759823 9 1 0 -8.575446 -3.941790 3.898348 10 1 0 -5.498979 -0.830326 6.163170 11 1 0 -7.762841 -1.212407 7.119218 12 1 0 -7.903012 -3.850043 6.254243 13 1 0 -9.300346 -2.724269 6.001115 14 1 0 -4.684272 -2.288857 4.334516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488560 0.000000 3 C 2.451244 1.339573 0.000000 4 C 2.809962 2.412054 1.444867 0.000000 5 C 2.463788 2.798530 2.412054 1.339573 0.000000 6 C 1.522176 2.463788 2.809962 2.451244 1.488560 7 H 2.223045 1.089313 2.123412 3.417081 3.880142 8 H 1.109076 2.110328 2.897685 3.109760 2.780235 9 H 1.107884 2.142770 3.335464 3.844600 3.418131 10 H 3.877622 3.367944 2.180140 1.089157 2.127244 11 H 3.402299 3.880142 3.417081 2.123412 1.089313 12 H 2.166078 2.780235 3.109760 2.897685 2.110328 13 H 2.159477 3.418131 3.844600 3.335464 2.142770 14 H 3.459797 2.127244 1.089157 2.180140 3.367944 6 7 8 9 10 6 C 0.000000 7 H 3.402299 0.000000 8 H 2.166078 2.779381 0.000000 9 H 2.159477 2.428951 1.812176 0.000000 10 H 3.459797 4.288461 4.059919 4.926994 0.000000 11 H 2.223045 4.964621 3.561125 4.299287 2.486983 12 H 1.109076 3.561125 3.084408 2.451699 3.860875 13 H 1.107884 4.299287 2.451699 2.535639 4.250137 14 H 3.877622 2.486983 3.860875 4.250137 2.476900 11 12 13 14 11 H 0.000000 12 H 2.779381 0.000000 13 H 2.428951 1.812176 0.000000 14 H 4.288461 4.059919 4.926994 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347161 0.677299 -1.172492 2 6 0 -0.047328 1.398464 0.094723 3 6 0 0.047328 0.720882 1.246408 4 6 0 -0.047328 -0.720882 1.246408 5 6 0 0.047328 -1.398464 0.094723 6 6 0 0.347161 -0.677299 -1.172492 7 1 0 0.064171 2.481481 0.059443 8 1 0 -1.445784 0.536752 -1.230140 9 1 0 -0.000835 1.267819 -2.043556 10 1 0 -0.182160 -1.224980 2.202424 11 1 0 -0.064171 -2.481481 0.059443 12 1 0 1.445784 -0.536752 -1.230140 13 1 0 0.000835 -1.267819 -2.043556 14 1 0 0.182160 1.224980 2.202424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120186 5.1381495 2.7768501 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018564038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725865096E-01 A.U. after 11 cycles Convg = 0.4101D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009726031 -0.008517509 0.007318545 2 6 -0.003016780 -0.000150421 -0.002268445 3 6 0.003032259 0.000665069 -0.001020352 4 6 0.002317235 0.001801475 0.001436364 5 6 -0.002337614 -0.002318382 0.001852052 6 6 0.000724807 0.013336181 -0.006505819 7 1 -0.000517398 -0.002841680 -0.006428599 8 1 -0.006155281 0.005952646 -0.005015905 9 1 -0.005014632 -0.005482678 -0.003606827 10 1 0.004628929 0.006168487 0.001457254 11 1 -0.003302542 0.001080383 0.006131535 12 1 -0.000082325 -0.008828682 0.004530828 13 1 -0.007824370 -0.000437129 0.002608381 14 1 0.007821680 -0.000427761 -0.000489012 ------------------------------------------------------------------- Cartesian Forces: Max 0.013336181 RMS 0.004993420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011530172 RMS 0.003798465 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59620 RFO step: Lambda=-4.64709338D-03 EMin= 4.83274860D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604803 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 2.58D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R2 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R3 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R4 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R5 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R6 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R7 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R8 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R9 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R10 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R11 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R12 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 A1 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A2 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A3 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A4 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A5 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A6 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A7 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A8 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A9 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A10 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A11 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A12 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A13 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A14 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A15 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A16 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A17 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A18 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A21 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A22 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A23 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D2 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D3 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D4 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D5 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D6 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D7 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D8 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D9 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D10 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D11 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D12 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D13 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D14 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D15 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D16 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D17 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D18 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D19 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D20 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D21 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D22 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D23 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D24 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D25 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D26 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D27 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D28 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D29 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D30 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D31 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D32 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D33 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.148203 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.053359 -3.060828 4.258250 2 6 0 -6.606336 -3.060800 3.896064 3 6 0 -5.721150 -2.324179 4.599004 4 6 0 -6.156768 -1.576381 5.766893 5 6 0 -7.371447 -1.807966 6.306534 6 6 0 -8.253032 -2.881612 5.763260 7 1 0 -6.308348 -3.660888 3.023154 8 1 0 -8.538644 -2.199620 3.718074 9 1 0 -8.552570 -4.008269 3.919744 10 1 0 -5.464668 -0.822510 6.175602 11 1 0 -7.745887 -1.243128 7.173499 12 1 0 -7.981438 -3.841349 6.286818 13 1 0 -9.333253 -2.662415 5.978939 14 1 0 -4.654771 -2.267251 4.327046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491662 0.000000 3 C 2.469406 1.349181 0.000000 4 C 2.841944 2.430147 1.453592 0.000000 5 C 2.496024 2.822296 2.430147 1.349181 0.000000 6 C 1.528739 2.496024 2.841944 2.469406 1.491662 7 H 2.220495 1.100398 2.148231 3.449095 3.917153 8 H 1.126486 2.122999 2.954627 3.203033 2.866333 9 H 1.123140 2.164737 3.363702 3.881483 3.454440 10 H 3.922707 3.392586 2.192363 1.101983 2.150366 11 H 3.449238 3.917153 3.449095 2.148231 1.100398 12 H 2.174736 2.866333 3.203033 2.954627 2.122999 13 H 2.181200 3.454440 3.881483 3.363702 2.164737 14 H 3.490688 2.150366 1.101983 2.192363 3.392586 6 7 8 9 10 6 C 0.000000 7 H 3.449238 0.000000 8 H 2.174736 2.755438 0.000000 9 H 2.181200 2.441532 1.819911 0.000000 10 H 3.490688 4.325057 4.169557 4.977258 0.000000 11 H 2.220495 5.013725 3.671961 4.345534 2.525208 12 H 1.126486 3.671961 3.099065 2.440716 3.931906 13 H 1.123140 4.345534 2.440716 2.580906 4.288342 14 H 3.922707 2.525208 3.931906 4.288342 2.482009 11 12 13 14 11 H 0.000000 12 H 2.755438 0.000000 13 H 2.441532 1.819911 0.000000 14 H 4.325057 4.169557 4.977258 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306181 0.700367 -1.183917 2 6 0 -0.043850 1.410466 0.101383 3 6 0 0.043850 0.725472 1.260426 4 6 0 -0.043850 -0.725472 1.260426 5 6 0 0.043850 -1.410466 0.101383 6 6 0 0.306181 -0.700367 -1.183917 7 1 0 0.045003 2.506459 0.059184 8 1 0 -1.423072 0.613119 -1.301866 9 1 0 0.089962 1.287313 -2.055701 10 1 0 -0.190132 -1.226353 2.231037 11 1 0 -0.045003 -2.506459 0.059184 12 1 0 1.423072 -0.613119 -1.301866 13 1 0 -0.089962 -1.287313 -2.055701 14 1 0 0.190132 1.226353 2.231037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681052235 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=2.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678678074E-01 A.U. after 11 cycles Convg = 0.2468D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003049738 -0.000110474 0.004853427 2 6 0.001344388 0.003068168 0.004002587 3 6 -0.003260448 -0.003560093 -0.001832603 4 6 -0.005018357 -0.000257097 0.001188788 5 6 0.003694541 -0.000744819 -0.003610726 6 6 0.002491241 0.002665308 -0.004422524 7 1 -0.000862925 0.001903645 0.000561499 8 1 -0.000804040 -0.001972453 -0.000169882 9 1 0.001485663 0.001985539 0.001081166 10 1 -0.001583051 -0.001264795 -0.000680061 11 1 0.000958890 -0.001859398 -0.000554036 12 1 -0.002029785 0.000665833 -0.000050495 13 1 0.002593030 -0.000104936 -0.000763980 14 1 -0.002058885 -0.000414429 0.000396840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018357 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007524734 RMS 0.001854699 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086110D-03 EMin= 3.87942418D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891832 RMS(Int)= 0.00137864 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 1.53D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R2 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R3 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R4 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R5 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R6 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R7 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R8 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R9 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R10 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R11 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R12 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 A1 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A2 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A3 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A4 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A5 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A6 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A7 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A8 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A9 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A10 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A11 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A12 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A13 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A14 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A15 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A16 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A17 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A18 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A21 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A22 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A23 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D2 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D3 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D4 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D5 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D6 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D7 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D8 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D9 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D10 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D11 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D12 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D13 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D14 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D15 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D16 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D17 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D18 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D19 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D20 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D21 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D22 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D23 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D24 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D25 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D26 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D27 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D28 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D29 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D30 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D31 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D32 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D33 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.159306 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.039173 -3.084981 4.268569 2 6 0 -6.603712 -3.043992 3.892144 3 6 0 -5.721931 -2.312125 4.593265 4 6 0 -6.148879 -1.585157 5.773185 5 6 0 -7.357546 -1.817155 6.311739 6 6 0 -8.260896 -2.854543 5.753432 7 1 0 -6.315167 -3.605131 2.990838 8 1 0 -8.571594 -2.277822 3.686753 9 1 0 -8.500011 -4.064437 3.971431 10 1 0 -5.448310 -0.848327 6.197219 11 1 0 -7.712192 -1.286493 7.207904 12 1 0 -8.065739 -3.817209 6.309021 13 1 0 -9.335460 -2.583031 5.931167 14 1 0 -4.661060 -2.236791 4.306213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484562 0.000000 3 C 2.464213 1.343406 0.000000 4 C 2.843686 2.423507 1.450165 0.000000 5 C 2.499309 2.815642 2.423507 1.343406 0.000000 6 C 1.518908 2.499309 2.843686 2.464213 1.484562 7 H 2.208019 1.100221 2.142794 3.442296 3.913029 8 H 1.128490 2.121735 2.990573 3.271473 2.928597 9 H 1.122496 2.154889 3.342904 3.862767 3.439847 10 H 3.928725 3.386631 2.188662 1.101599 2.144044 11 H 3.461383 3.913029 3.442296 2.142794 1.100221 12 H 2.168019 2.928597 3.271473 2.990573 2.121735 13 H 2.167152 3.439847 3.862767 3.342904 2.154889 14 H 3.483173 2.144044 1.101599 2.188662 3.386631 6 7 8 9 10 6 C 0.000000 7 H 3.461383 0.000000 8 H 2.168019 2.708784 0.000000 9 H 2.167152 2.438456 1.810569 0.000000 10 H 3.483173 4.316513 4.254504 4.960885 0.000000 11 H 2.208019 5.011128 3.757634 4.337326 2.517665 12 H 1.128490 3.757634 3.082514 2.390406 3.959507 13 H 1.122496 4.337326 2.390406 2.594823 4.264964 14 H 3.928725 2.517665 3.959507 4.264964 2.474570 11 12 13 14 11 H 0.000000 12 H 2.708784 0.000000 13 H 2.438456 1.810569 0.000000 14 H 4.316513 4.254504 4.960885 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268271 0.710494 -1.184185 2 6 0 -0.040325 1.407243 0.106746 3 6 0 0.040325 0.723960 1.260591 4 6 0 -0.040325 -0.723960 1.260591 5 6 0 0.040325 -1.407243 0.106746 6 6 0 0.268271 -0.710494 -1.184185 7 1 0 0.013810 2.505526 0.070261 8 1 0 -1.380993 0.684347 -1.370342 9 1 0 0.194684 1.282722 -2.031667 10 1 0 -0.168751 -1.225723 2.232837 11 1 0 -0.013810 -2.505526 0.070261 12 1 0 1.380993 -0.684347 -1.370342 13 1 0 -0.194684 -1.282722 -2.031667 14 1 0 0.168751 1.225723 2.232837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848764943 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157340820E-01 A.U. after 11 cycles Convg = 0.3495D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002181863 0.000350023 -0.001071974 2 6 0.000243493 -0.000235593 -0.001656811 3 6 0.002601082 -0.000087442 -0.001212192 4 6 0.001446859 0.001953866 0.001526987 5 6 -0.000233611 0.000240149 0.001657580 6 6 -0.001270895 -0.001942020 0.000803465 7 1 -0.000103134 0.000607779 0.000553478 8 1 0.000394023 -0.001577086 0.000089814 9 1 0.000979412 0.000412655 0.000299035 10 1 -0.001042976 -0.000809969 -0.000503594 11 1 0.000464426 -0.000441195 -0.000525381 12 1 -0.000929300 0.001330281 -0.000131440 13 1 0.000978397 0.000490051 -0.000146782 14 1 -0.001345911 -0.000291499 0.000317819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601082 RMS 0.001062073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001610832 RMS 0.000561809 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557076D-04 EMin= 2.47155762D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613169 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054898 ClnCor: largest displacement from symmetrization is 4.77D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R2 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R3 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R4 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R5 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R6 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R7 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R8 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R9 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R10 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R11 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R12 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 A1 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A2 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A3 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A4 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A5 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A6 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A7 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A8 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A9 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A10 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A11 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A12 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A13 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A14 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A15 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A16 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A17 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A18 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A21 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A22 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A23 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D2 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D3 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D4 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D5 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D6 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D7 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D8 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D9 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D10 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D11 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D12 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D13 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D14 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D15 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D16 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D17 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D18 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D19 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D20 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D21 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D22 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D23 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D24 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D25 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D26 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D27 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D28 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D29 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D30 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D31 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D32 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D33 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.189672 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.031457 -3.111665 4.273969 2 6 0 -6.603529 -3.019294 3.879567 3 6 0 -5.721450 -2.290553 4.581333 4 6 0 -6.133771 -1.599541 5.786329 5 6 0 -7.340344 -1.833837 6.325668 6 6 0 -8.275451 -2.831013 5.747501 7 1 0 -6.318683 -3.549662 2.960209 8 1 0 -8.609196 -2.372310 3.649445 9 1 0 -8.434778 -4.127602 4.023230 10 1 0 -5.426874 -0.881422 6.224896 11 1 0 -7.676382 -1.327071 7.241045 12 1 0 -8.166109 -3.786337 6.335599 13 1 0 -9.334821 -2.489494 5.884491 14 1 0 -4.668827 -2.197393 4.279598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484272 0.000000 3 C 2.470794 1.342237 0.000000 4 C 2.859189 2.423244 1.448973 0.000000 5 C 2.513951 2.816312 2.423244 1.342237 0.000000 6 C 1.519735 2.513951 2.859189 2.470794 1.484272 7 H 2.202589 1.098930 2.137776 3.438622 3.913331 8 H 1.127146 2.119963 3.035486 3.360234 3.010333 9 H 1.121457 2.145335 3.323909 3.846329 3.429339 10 H 3.945117 3.384609 2.184886 1.098972 2.139771 11 H 3.480573 3.913331 3.438622 2.137776 1.098930 12 H 2.173392 3.010333 3.360234 3.035486 2.119963 13 H 2.163247 3.429339 3.846329 3.323909 2.145335 14 H 3.484710 2.139771 1.098972 2.184886 3.384609 6 7 8 9 10 6 C 0.000000 7 H 3.480573 0.000000 8 H 2.173392 2.666018 0.000000 9 H 2.163247 2.437598 1.803105 0.000000 10 H 3.484710 4.309642 4.356933 4.942925 0.000000 11 H 2.202589 5.010869 3.855159 4.332720 2.508276 12 H 1.127146 3.855159 3.067771 2.352805 3.994271 13 H 1.121457 4.332720 2.352805 2.637757 4.239554 14 H 3.945117 2.508276 3.994271 4.239554 2.467914 11 12 13 14 11 H 0.000000 12 H 2.666018 0.000000 13 H 2.437598 1.803105 0.000000 14 H 4.309642 4.356933 4.942925 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225342 0.725686 -1.191239 2 6 0 -0.033900 1.407748 0.113063 3 6 0 0.033900 0.723693 1.265917 4 6 0 -0.033900 -0.723693 1.265917 5 6 0 0.033900 -1.407748 0.113063 6 6 0 0.225342 -0.725686 -1.191239 7 1 0 0.010623 2.505412 0.084808 8 1 0 -1.321121 0.779386 -1.449776 9 1 0 0.322186 1.278920 -1.998587 10 1 0 -0.149479 -1.224870 2.237103 11 1 0 -0.010623 -2.505412 0.084808 12 1 0 1.321121 -0.779386 -1.449776 13 1 0 -0.322186 -1.278920 -1.998587 14 1 0 0.149479 1.224870 2.237103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831911719 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=2.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685701893E-01 A.U. after 11 cycles Convg = 0.2596D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680804 0.000334530 -0.000483156 2 6 -0.001073917 -0.000424088 -0.000646112 3 6 0.001533889 -0.000428242 -0.000129276 4 6 0.000642930 0.001431929 0.000298560 5 6 -0.001091939 -0.000574544 0.000477681 6 6 -0.000245034 -0.000761415 0.000411157 7 1 0.000111544 -0.000150557 -0.000497773 8 1 0.000299537 -0.000274768 0.000485124 9 1 0.000219874 -0.000836840 0.000056672 10 1 0.000373398 0.000203651 0.000485233 11 1 -0.000105939 0.000153141 0.000498209 12 1 0.000046050 0.000434111 -0.000458249 13 1 -0.000485036 0.000714579 -0.000077293 14 1 0.000455446 0.000178513 -0.000420776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533889 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001867547 RMS 0.000461382 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622596D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108616 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 3.80D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R2 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R3 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R4 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R5 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R6 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R7 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R8 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R9 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R10 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R11 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R12 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 A1 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A2 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A3 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A4 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A5 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A6 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A7 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A8 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A9 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A10 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A11 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A12 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A13 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A14 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A15 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A16 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A17 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A18 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A21 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A22 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A23 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D2 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D3 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D4 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D5 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D6 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D7 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D8 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D9 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D10 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D11 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D12 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D13 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D14 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D15 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 D16 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D17 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D18 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D19 -0.01329 0.00005 -0.00450 0.00756 0.00311 -0.01019 D20 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D21 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D22 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D23 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 D24 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D25 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D26 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D27 -0.01329 0.00005 -0.00450 0.00756 0.00311 -0.01019 D28 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D29 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D30 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D31 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D32 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D33 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.128922 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.025227 -3.132750 4.279742 2 6 0 -6.604171 -3.007023 3.872904 3 6 0 -5.719893 -2.278499 4.573945 4 6 0 -6.124593 -1.606646 5.794552 5 6 0 -7.332322 -1.842704 6.332905 6 6 0 -8.286676 -2.812231 5.741339 7 1 0 -6.325522 -3.512248 2.936699 8 1 0 -8.630553 -2.440532 3.629734 9 1 0 -8.387620 -4.173627 4.065311 10 1 0 -5.406251 -0.912429 6.253596 11 1 0 -7.655455 -1.357990 7.265650 12 1 0 -8.233944 -3.759239 6.348374 13 1 0 -9.334042 -2.421366 5.846138 14 1 0 -4.675404 -2.159910 4.251991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483484 0.000000 3 C 2.476059 1.343188 0.000000 4 C 2.869853 2.425651 1.450879 0.000000 5 C 2.521868 2.817348 2.425651 1.343188 0.000000 6 C 1.518997 2.521868 2.869853 2.476059 1.483484 7 H 2.199268 1.099716 2.137638 3.440787 3.916023 8 H 1.126098 2.118081 3.064267 3.414915 3.057767 9 H 1.122824 2.139784 3.311644 3.834183 3.418895 10 H 3.960424 3.389695 2.187635 1.099397 2.140432 11 H 3.493158 3.916023 3.440787 2.137638 1.099716 12 H 2.171472 3.057767 3.414915 3.064267 2.118081 13 H 2.161633 3.418895 3.834183 3.311644 2.139784 14 H 3.488338 2.140432 1.099397 2.187635 3.389695 6 7 8 9 10 6 C 0.000000 7 H 3.493158 0.000000 8 H 2.171472 2.634775 0.000000 9 H 2.161633 2.442015 1.803431 0.000000 10 H 3.488338 4.313458 4.428981 4.930777 0.000000 11 H 2.199268 5.014914 3.916964 4.325049 2.506332 12 H 1.126098 3.916964 3.047506 2.325449 4.013621 13 H 1.122824 4.325049 2.325449 2.671606 4.227346 14 H 3.960424 2.506332 4.013621 4.227346 2.469163 11 12 13 14 11 H 0.000000 12 H 2.634775 0.000000 13 H 2.442015 1.803431 0.000000 14 H 4.313458 4.428981 4.930777 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194585 0.734149 -1.195642 2 6 0 -0.029961 1.408355 0.115491 3 6 0 0.029961 0.724821 1.270197 4 6 0 -0.029961 -0.724821 1.270197 5 6 0 0.029961 -1.408355 0.115491 6 6 0 0.194585 -0.734149 -1.195642 7 1 0 -0.002551 2.507456 0.090938 8 1 0 -1.273769 0.836263 -1.500652 9 1 0 0.411347 1.270891 -1.973773 10 1 0 -0.118534 -1.228878 2.243210 11 1 0 0.002551 -2.507456 0.090938 12 1 0 1.273769 -0.836263 -1.500652 13 1 0 -0.411347 -1.270891 -1.973773 14 1 0 0.118534 1.228878 2.243210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439220754E-01 A.U. after 11 cycles Convg = 0.3388D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099591 -0.000568844 -0.000657909 2 6 0.000254080 0.000779353 0.000007222 3 6 -0.000781029 0.000909936 0.000134828 4 6 0.000204993 -0.001175534 -0.000179624 5 6 0.000753575 -0.000314744 0.000071140 6 6 -0.000578273 0.000256294 0.000605194 7 1 0.000191997 -0.000318598 -0.000018144 8 1 0.000041167 0.000136285 0.000045260 9 1 0.000066677 -0.000331769 -0.000014336 10 1 -0.000030222 0.000262235 -0.000057210 11 1 -0.000120299 0.000351656 0.000023720 12 1 0.000135300 -0.000054919 -0.000031536 13 1 -0.000210131 0.000265625 0.000003180 14 1 0.000171757 -0.000196976 0.000068216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175534 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000818363 RMS 0.000194968 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59536706D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257649 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 2.77D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R2 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R3 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R4 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R5 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R6 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R7 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R8 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R9 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R10 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R11 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R12 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 A1 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A2 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A3 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A4 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A5 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A6 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A7 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A8 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A9 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A10 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A11 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A12 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A13 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A14 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A15 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A16 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A17 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A18 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A21 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A22 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A23 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D2 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D3 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D4 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D5 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D6 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D7 0.49581 -0.00030 -0.01782 -0.01194 -0.02975 0.46606 D8 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D9 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D10 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D11 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D12 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D13 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D14 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D15 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D16 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D17 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D18 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D19 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D20 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D21 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D22 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D23 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D24 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D25 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D26 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D27 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D28 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D29 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D30 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D31 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D32 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D33 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.041303 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.023661 -3.139107 4.281116 2 6 0 -6.605374 -2.999472 3.869315 3 6 0 -5.721333 -2.270882 4.569932 4 6 0 -6.120264 -1.612932 5.798790 5 6 0 -7.327837 -1.848742 6.336749 6 6 0 -8.290306 -2.806827 5.739805 7 1 0 -6.326047 -3.502626 2.931793 8 1 0 -8.638584 -2.461641 3.624930 9 1 0 -8.371670 -4.187558 4.077486 10 1 0 -5.401412 -0.920488 6.260147 11 1 0 -7.649137 -1.364941 7.271008 12 1 0 -8.255679 -3.751855 6.350863 13 1 0 -9.332802 -2.399509 5.835300 14 1 0 -4.677564 -2.150616 4.245648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483447 0.000000 3 C 2.477488 1.342847 0.000000 4 C 2.873233 2.425015 1.449875 0.000000 5 C 2.524844 2.816800 2.425015 1.342847 0.000000 6 C 1.519632 2.524844 2.873233 2.477488 1.483447 7 H 2.198799 1.100062 2.136908 3.439908 3.915692 8 H 1.125909 2.117293 3.072422 3.433353 3.073706 9 H 1.123310 2.138851 3.307633 3.828892 3.415247 10 H 3.964218 3.389362 2.186947 1.099580 2.139775 11 H 3.496768 3.915692 3.439908 2.136908 1.100062 12 H 2.170978 3.073706 3.433353 3.072422 2.117293 13 H 2.162485 3.415247 3.828892 3.307633 2.138851 14 H 3.489232 2.139775 1.099580 2.186947 3.389362 6 7 8 9 10 6 C 0.000000 7 H 3.496768 0.000000 8 H 2.170978 2.629053 0.000000 9 H 2.162485 2.442605 1.804118 0.000000 10 H 3.489232 4.312810 4.449585 4.925463 0.000000 11 H 2.198799 5.014883 3.933909 4.322939 2.504325 12 H 1.125909 3.933909 3.040063 2.317657 4.021406 13 H 1.123310 4.322939 2.317657 2.685294 4.221827 14 H 3.964218 2.504325 4.021406 4.221827 2.468881 11 12 13 14 11 H 0.000000 12 H 2.629053 0.000000 13 H 2.442605 1.804118 0.000000 14 H 4.312810 4.449585 4.925463 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182483 0.737577 -1.197297 2 6 0 -0.027094 1.408139 0.116788 3 6 0 0.027094 0.724431 1.271276 4 6 0 -0.027094 -0.724431 1.271276 5 6 0 0.027094 -1.408139 0.116788 6 6 0 0.182483 -0.737577 -1.197297 7 1 0 0.006892 2.507432 0.093620 8 1 0 -1.255213 0.857284 -1.517597 9 1 0 0.443861 1.267158 -1.964800 10 1 0 -0.116902 -1.228893 2.244174 11 1 0 -0.006892 -2.507432 0.093620 12 1 0 1.255213 -0.857284 -1.517597 13 1 0 -0.443861 -1.267158 -1.964800 14 1 0 0.116902 1.228893 2.244174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858815 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=8.45D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188854E-01 A.U. after 10 cycles Convg = 0.4017D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036737 -0.000280606 -0.000441410 2 6 0.000072749 0.000025248 -0.000048530 3 6 0.000018129 -0.000154068 0.000304764 4 6 -0.000066064 0.000131965 -0.000308492 5 6 0.000059556 0.000035755 0.000058819 6 6 -0.000292228 0.000128926 0.000415828 7 1 0.000020631 0.000011765 -0.000080245 8 1 -0.000071357 0.000111148 -0.000072729 9 1 0.000098827 -0.000046856 0.000022185 10 1 0.000080244 -0.000025186 0.000095240 11 1 0.000011889 0.000003229 0.000082774 12 1 0.000029073 -0.000130645 0.000069440 13 1 0.000030740 0.000106597 -0.000012109 14 1 0.000044547 0.000082725 -0.000085535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441410 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000553104 RMS 0.000084410 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33049648D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912384 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 7.83D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R2 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R3 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R4 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R5 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R6 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R7 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R8 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R9 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R10 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R11 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R12 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 A1 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A2 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A3 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A4 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A5 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A6 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A7 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A8 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A9 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A10 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A11 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A12 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A13 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A14 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A15 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A16 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A17 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A18 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A21 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A22 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A23 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D2 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D3 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D4 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D5 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D6 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D7 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D8 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D9 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D10 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D11 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D12 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D13 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D14 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D15 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D16 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D17 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D18 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D19 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D20 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D21 -2.99993 -0.00001 -0.00590 -0.00173 -0.00763 -3.00756 D22 -2.99993 -0.00001 -0.00590 -0.00173 -0.00763 -3.00756 D23 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D24 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D25 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D26 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D27 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D28 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D29 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D30 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D31 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D32 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D33 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029138 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.022393 -3.143966 4.281949 2 6 0 -6.605560 -2.996470 3.867688 3 6 0 -5.721655 -2.268219 4.568672 4 6 0 -6.118617 -1.614982 5.800153 5 6 0 -7.325892 -1.850934 6.338513 6 6 0 -8.293064 -2.802654 5.738856 7 1 0 -6.326955 -3.494228 2.926873 8 1 0 -8.643207 -2.477060 3.620294 9 1 0 -8.360654 -4.197298 4.086363 10 1 0 -5.396995 -0.928138 6.265750 11 1 0 -7.643992 -1.371386 7.276257 12 1 0 -8.270903 -3.745587 6.353956 13 1 0 -9.331977 -2.384310 5.827343 14 1 0 -4.679806 -2.141963 4.240214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483503 0.000000 3 C 2.478415 1.342764 0.000000 4 C 2.875256 2.424880 1.449429 0.000000 5 C 2.527154 2.817110 2.424880 1.342764 0.000000 6 C 1.520637 2.527154 2.875256 2.478415 1.483503 7 H 2.198505 1.100235 2.136584 3.439580 3.916323 8 H 1.126038 2.117308 3.078718 3.445071 3.084813 9 H 1.123469 2.137794 3.304283 3.825200 3.412966 10 H 3.967124 3.389591 2.186617 1.099670 2.139506 11 H 3.500159 3.916323 3.439580 2.136584 1.100235 12 H 2.171846 3.084813 3.445071 3.078718 2.117308 13 H 2.163408 3.412966 3.825200 3.304283 2.137794 14 H 3.489791 2.139506 1.099670 2.186617 3.389591 6 7 8 9 10 6 C 0.000000 7 H 3.500159 0.000000 8 H 2.171846 2.623068 0.000000 9 H 2.163408 2.444311 1.804515 0.000000 10 H 3.489791 4.312510 4.464917 4.921423 0.000000 11 H 2.198505 5.015794 3.948039 4.321436 2.503316 12 H 1.126038 3.948039 3.036557 2.313887 4.025561 13 H 1.123469 4.321436 2.313887 2.694700 4.218615 14 H 3.967124 2.503316 4.025561 4.218615 2.467899 11 12 13 14 11 H 0.000000 12 H 2.623068 0.000000 13 H 2.444311 1.804515 0.000000 14 H 4.312510 4.464917 4.921423 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175615 0.739759 -1.198319 2 6 0 -0.026314 1.408309 0.117558 3 6 0 0.026314 0.724236 1.271808 4 6 0 -0.026314 -0.724236 1.271808 5 6 0 0.026314 -1.408309 0.117558 6 6 0 0.175615 -0.739759 -1.198319 7 1 0 0.004640 2.507893 0.095758 8 1 0 -1.244145 0.870214 -1.528751 9 1 0 0.463380 1.265161 -1.958465 10 1 0 -0.110063 -1.229031 2.245174 11 1 0 -0.004640 -2.507893 0.095758 12 1 0 1.244145 -0.870214 -1.528751 13 1 0 -0.463380 -1.265161 -1.958465 14 1 0 0.110063 1.229031 2.245174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=3.84D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541114E-01 A.U. after 10 cycles Convg = 0.2153D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032733 -0.000115766 0.000077468 2 6 -0.000103191 -0.000023899 -0.000050317 3 6 0.000016605 0.000058185 -0.000103158 4 6 0.000041510 -0.000031390 0.000107678 5 6 -0.000090669 -0.000065486 0.000035241 6 6 -0.000056727 0.000104703 -0.000079334 7 1 -0.000010133 -0.000014431 0.000008164 8 1 -0.000015090 0.000030927 0.000033086 9 1 0.000040167 0.000054255 0.000056891 10 1 0.000016995 0.000052140 0.000014140 11 1 -0.000016376 0.000002209 -0.000010226 12 1 0.000017950 -0.000029608 -0.000032864 13 1 0.000074070 -0.000001582 -0.000048007 14 1 0.000052156 -0.000020256 -0.000008763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115766 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148887 RMS 0.000038762 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54801735D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334693 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 6.02D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R2 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R3 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R4 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R5 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R6 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R7 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R8 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R9 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R10 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R11 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R12 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 A1 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A2 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A3 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A4 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A5 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A6 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A7 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A8 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A9 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A10 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A11 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A12 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A13 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A14 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A15 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A16 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A17 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A18 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A21 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A22 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A23 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D2 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D3 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D4 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D5 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D6 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D7 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D8 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D9 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D10 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D11 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D12 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D13 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D14 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D15 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D16 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D17 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D18 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D19 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D20 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D21 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D22 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D23 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D24 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D25 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D26 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D27 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D28 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D29 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D30 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D31 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D32 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D33 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010585 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.021784 -3.145605 4.282536 2 6 0 -6.605808 -2.995129 3.866984 3 6 0 -5.721796 -2.266760 4.567788 4 6 0 -6.117716 -1.616092 5.801096 5 6 0 -7.325126 -1.852035 6.339257 6 6 0 -8.293839 -2.801091 5.738256 7 1 0 -6.327706 -3.491446 2.925214 8 1 0 -8.645055 -2.482661 3.619186 9 1 0 -8.356503 -4.200655 4.090253 10 1 0 -5.395541 -0.930491 6.267826 11 1 0 -7.642580 -1.373863 7.277967 12 1 0 -8.276468 -3.743403 6.354487 13 1 0 -9.331359 -2.378754 5.823825 14 1 0 -4.680389 -2.139209 4.238206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483345 0.000000 3 C 2.478645 1.342805 0.000000 4 C 2.875919 2.425029 1.449541 0.000000 5 C 2.527599 2.817129 2.425029 1.342805 0.000000 6 C 1.520469 2.527599 2.875919 2.478645 1.483345 7 H 2.198142 1.100274 2.136594 3.439730 3.916402 8 H 1.126053 2.117205 3.080893 3.449510 3.088477 9 H 1.123450 2.137305 3.302979 3.823495 3.411418 10 H 3.968030 3.389915 2.186821 1.099738 2.139543 11 H 3.500781 3.916402 3.439730 2.136594 1.100274 12 H 2.171453 3.088477 3.449510 3.080893 2.117205 13 H 2.163012 3.411418 3.823495 3.302979 2.137305 14 H 3.489945 2.139543 1.099738 2.186821 3.389915 6 7 8 9 10 6 C 0.000000 7 H 3.500781 0.000000 8 H 2.171453 2.620944 0.000000 9 H 2.163012 2.444649 1.804624 0.000000 10 H 3.489945 4.312827 4.470332 4.919664 0.000000 11 H 2.198142 5.015925 3.952350 4.319949 2.503227 12 H 1.126053 3.952350 3.034337 2.311329 4.027372 13 H 1.123450 4.319949 2.311329 2.697210 4.217258 14 H 3.968030 2.503227 4.027372 4.217258 2.468158 11 12 13 14 11 H 0.000000 12 H 2.620944 0.000000 13 H 2.444649 1.804624 0.000000 14 H 4.312827 4.470332 4.919664 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172706 0.740357 -1.198549 2 6 0 -0.025732 1.408329 0.117705 3 6 0 0.025732 0.724314 1.272087 4 6 0 -0.025732 -0.724314 1.272087 5 6 0 0.025732 -1.408329 0.117705 6 6 0 0.172706 -0.740357 -1.198549 7 1 0 0.005057 2.507958 0.095984 8 1 0 -1.239500 0.874894 -1.532983 9 1 0 0.471249 1.263590 -1.955972 10 1 0 -0.108489 -1.229301 2.245515 11 1 0 -0.005057 -2.507958 0.095984 12 1 0 1.239500 -0.874894 -1.532983 13 1 0 -0.471249 -1.263590 -1.955972 14 1 0 0.108489 1.229301 2.245515 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491139 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368077383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=1.81D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658063E-01 A.U. after 9 cycles Convg = 0.3429D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006836 -0.000088530 -0.000013692 2 6 0.000035221 0.000030111 -0.000024436 3 6 -0.000015951 -0.000005394 0.000015898 4 6 -0.000012279 -0.000007623 -0.000018094 5 6 0.000042249 0.000005609 0.000030461 6 6 -0.000073122 0.000051663 0.000007474 7 1 -0.000000841 0.000004706 0.000008839 8 1 -0.000007689 0.000012280 -0.000000681 9 1 0.000011052 0.000021153 0.000006558 10 1 -0.000001113 -0.000002532 -0.000003281 11 1 0.000004150 -0.000003180 -0.000008582 12 1 0.000004276 -0.000013854 0.000000415 13 1 0.000023930 -0.000005023 -0.000003838 14 1 -0.000003048 0.000000613 0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088530 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030539 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02521 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35683 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679769D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15537 -0.03907 -0.08439 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224180 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 3.80D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R2 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R3 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R4 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R5 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R6 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R7 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R8 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R9 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R10 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R11 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R12 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 A1 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A2 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A3 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A4 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A5 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A6 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A7 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A8 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A9 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A10 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A11 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A12 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A13 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A14 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A15 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A16 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A17 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A18 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A21 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A22 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A23 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D2 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D3 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D4 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D5 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D6 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D7 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D8 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D9 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D10 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D11 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D12 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D13 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D14 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D15 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D16 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D17 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D18 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D19 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D20 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D21 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D22 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D23 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D24 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D25 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D26 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D27 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D28 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D29 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D30 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D31 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D32 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D33 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007287 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.021425 -3.146809 4.282855 2 6 0 -6.605908 -2.994221 3.866510 3 6 0 -5.721905 -2.265936 4.567361 4 6 0 -6.117217 -1.616736 5.801554 5 6 0 -7.324563 -1.852730 6.339768 6 6 0 -8.294479 -2.800017 5.737915 7 1 0 -6.328018 -3.489404 2.924069 8 1 0 -8.646241 -2.486517 3.618295 9 1 0 -8.353793 -4.202963 4.092627 10 1 0 -5.394546 -0.932180 6.269065 11 1 0 -7.641381 -1.375496 7.279181 12 1 0 -8.280260 -3.741843 6.354991 13 1 0 -9.331065 -2.375060 5.821684 14 1 0 -4.680871 -2.137282 4.237007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.478845 1.342778 0.000000 4 C 2.876382 2.425011 1.449471 0.000000 5 C 2.528072 2.817175 2.425011 1.342778 0.000000 6 C 1.520533 2.528072 2.876382 2.478845 1.483346 7 H 2.198021 1.100283 2.136505 3.439657 3.916478 8 H 1.126064 2.117152 3.082389 3.452405 3.091105 9 H 1.123440 2.137122 3.302163 3.822470 3.410653 10 H 3.968640 3.389939 2.186748 1.099744 2.139481 11 H 3.501421 3.916478 3.439657 2.136505 1.100283 12 H 2.171360 3.091105 3.452405 3.082389 2.117152 13 H 2.163042 3.410653 3.822470 3.302163 2.137122 14 H 3.490064 2.139481 1.099744 2.186748 3.389939 6 7 8 9 10 6 C 0.000000 7 H 3.501421 0.000000 8 H 2.171360 2.619521 0.000000 9 H 2.163042 2.445089 1.804634 0.000000 10 H 3.490064 4.312744 4.473932 4.918541 0.000000 11 H 2.198021 5.016027 3.955527 4.319286 2.503024 12 H 1.126064 3.955527 3.033032 2.310050 4.028515 13 H 1.123440 4.319286 2.310050 2.699247 4.216425 14 H 3.968640 2.503024 4.028515 4.216425 2.467968 11 12 13 14 11 H 0.000000 12 H 2.619521 0.000000 13 H 2.445089 1.804634 0.000000 14 H 4.312744 4.473932 4.918541 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170798 0.740833 -1.198776 2 6 0 -0.025470 1.408357 0.117889 3 6 0 0.025470 0.724288 1.272231 4 6 0 -0.025470 -0.724288 1.272231 5 6 0 0.025470 -1.408357 0.117889 6 6 0 0.170798 -0.740833 -1.198776 7 1 0 0.004988 2.508008 0.096402 8 1 0 -1.236442 0.878085 -1.535802 9 1 0 0.476304 1.262782 -1.954386 10 1 0 -0.107287 -1.229311 2.245727 11 1 0 -0.004988 -2.508008 0.096402 12 1 0 1.236442 -0.878085 -1.535802 13 1 0 -0.476304 -1.262782 -1.954386 14 1 0 0.107287 1.229311 2.245727 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332236174 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874301E-01 A.U. after 9 cycles Convg = 0.2322D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009537 -0.000011717 -0.000000321 2 6 0.000002200 -0.000006037 -0.000003868 3 6 -0.000003622 -0.000000939 -0.000011149 4 6 -0.000004456 -0.000002785 0.000010521 5 6 -0.000003651 0.000005367 0.000003755 6 6 -0.000002793 0.000014827 0.000000846 7 1 -0.000003616 0.000003133 0.000002960 8 1 -0.000004672 0.000002045 -0.000007792 9 1 0.000004347 0.000009754 -0.000000557 10 1 -0.000000535 -0.000000181 -0.000002688 11 1 0.000000430 -0.000004602 -0.000003208 12 1 -0.000002443 -0.000005326 0.000007239 13 1 0.000010097 -0.000003095 0.000001680 14 1 -0.000000823 -0.000000446 0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014827 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76548833D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95328 0.11038 -0.03993 -0.02153 -0.00221 Iteration 1 RMS(Cart)= 0.00038719 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 2.69D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R2 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R3 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R4 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R5 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R6 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R7 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R8 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R9 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R10 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R11 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R12 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 A1 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A2 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A3 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A4 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A5 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A6 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A7 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A8 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A9 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A10 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A11 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A12 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A13 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A14 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A15 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A16 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A17 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A18 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A21 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A22 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A23 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D2 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D3 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D4 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D5 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D6 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D7 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D8 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D9 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D10 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D11 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D12 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D13 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D14 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D15 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D16 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D17 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D18 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D19 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D20 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D21 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D22 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D23 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D24 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D25 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D26 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D27 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D28 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D29 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D30 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D31 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D32 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D33 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.453402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5205 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3428 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1003 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6138 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.6697 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3598 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.3521 -DE/DX = 0.0 ! ! A5 A(6,1,9) 108.8639 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6883 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5156 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.7937 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6608 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5171 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.9957 -DE/DX = 0.0 ! ! A12 A(4,3,14) 117.4872 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5171 -DE/DX = 0.0 ! ! A14 A(3,4,10) 117.4872 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.9957 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.5156 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.6608 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7937 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6138 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.3521 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.8639 -DE/DX = 0.0 ! ! A22 A(5,6,12) 107.6697 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.3598 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6883 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.0675 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 163.8941 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 103.8353 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -74.2032 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -140.6097 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 41.3518 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 24.9734 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -96.0081 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 147.7835 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -96.0081 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 143.0105 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) 26.8021 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 147.7835 -DE/DX = 0.0 ! ! D14 D(9,1,6,12) 26.8021 -DE/DX = 0.0 ! ! D15 D(9,1,6,13) -89.4063 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.6591 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -178.3906 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 179.5841 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) -0.4656 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 7.4298 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -172.5227 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -172.5227 -DE/DX = 0.0 ! ! D23 D(14,3,4,10) 7.5248 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.6591 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.5841 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.3906 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.4656 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0675 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 103.8353 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -140.6097 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 163.8941 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -74.2032 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) 41.3518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.021425 -3.146809 4.282855 2 6 0 -6.605908 -2.994221 3.866510 3 6 0 -5.721905 -2.265936 4.567361 4 6 0 -6.117217 -1.616736 5.801554 5 6 0 -7.324563 -1.852730 6.339768 6 6 0 -8.294479 -2.800017 5.737915 7 1 0 -6.328018 -3.489404 2.924069 8 1 0 -8.646241 -2.486517 3.618295 9 1 0 -8.353793 -4.202963 4.092627 10 1 0 -5.394546 -0.932180 6.269065 11 1 0 -7.641381 -1.375496 7.279181 12 1 0 -8.280260 -3.741843 6.354991 13 1 0 -9.331065 -2.375060 5.821684 14 1 0 -4.680871 -2.137282 4.237007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.478845 1.342778 0.000000 4 C 2.876382 2.425011 1.449471 0.000000 5 C 2.528072 2.817175 2.425011 1.342778 0.000000 6 C 1.520533 2.528072 2.876382 2.478845 1.483346 7 H 2.198021 1.100283 2.136505 3.439657 3.916478 8 H 1.126064 2.117152 3.082389 3.452405 3.091105 9 H 1.123440 2.137122 3.302163 3.822470 3.410653 10 H 3.968640 3.389939 2.186748 1.099744 2.139481 11 H 3.501421 3.916478 3.439657 2.136505 1.100283 12 H 2.171360 3.091105 3.452405 3.082389 2.117152 13 H 2.163042 3.410653 3.822470 3.302163 2.137122 14 H 3.490064 2.139481 1.099744 2.186748 3.389939 6 7 8 9 10 6 C 0.000000 7 H 3.501421 0.000000 8 H 2.171360 2.619521 0.000000 9 H 2.163042 2.445089 1.804634 0.000000 10 H 3.490064 4.312744 4.473932 4.918541 0.000000 11 H 2.198021 5.016027 3.955527 4.319286 2.503024 12 H 1.126064 3.955527 3.033032 2.310050 4.028515 13 H 1.123440 4.319286 2.310050 2.699247 4.216425 14 H 3.968640 2.503024 4.028515 4.216425 2.467968 11 12 13 14 11 H 0.000000 12 H 2.619521 0.000000 13 H 2.445089 1.804634 0.000000 14 H 4.312744 4.473932 4.918541 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170798 0.740833 -1.198776 2 6 0 -0.025470 1.408357 0.117889 3 6 0 0.025470 0.724288 1.272231 4 6 0 -0.025470 -0.724288 1.272231 5 6 0 0.025470 -1.408357 0.117889 6 6 0 0.170798 -0.740833 -1.198776 7 1 0 0.004988 2.508008 0.096402 8 1 0 -1.236442 0.878085 -1.535802 9 1 0 0.476304 1.262782 -1.954386 10 1 0 -0.107287 -1.229311 2.245727 11 1 0 -0.004988 -2.508008 0.096402 12 1 0 1.236442 -0.878085 -1.535802 13 1 0 -0.476304 -1.262782 -1.954386 14 1 0 0.107287 1.229311 2.245727 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154915 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140047 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913747 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.872727 Mulliken atomic charges: 1 1 C -0.129151 2 C -0.154915 3 C -0.140047 4 C -0.140047 5 C -0.154915 6 C -0.129151 7 H 0.122766 8 H 0.087821 9 H 0.086253 10 H 0.127273 11 H 0.122766 12 H 0.087821 13 H 0.086253 14 H 0.127273 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044923 2 C -0.032150 3 C -0.012773 4 C -0.012773 5 C -0.032150 6 C 0.044923 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332236174D+02 E-N=-2.214851800217D+02 KE=-2.018625443071D+01 1|1|UNPC-CHWS-279|FOpt|RAM1|ZDO|C6H8|LKR09|14-Dec-2011|0||# opt am1 ge om=connectivity||Cyclohexadiene optimisation||0,1|C,-8.021424746,-3.14 68092013,4.2828554778|C,-6.605907542,-2.9942213213,3.8665095232|C,-5.7 219049114,-2.2659362816,4.5673608749|C,-6.1172173352,-1.6167355968,5.8 015535589|C,-7.3245634813,-1.8527295209,6.3397677528|C,-8.294478853,-2 .8000167445,5.7379147328|H,-6.3280176544,-3.4894037533,2.9240693845|H, -8.6462411221,-2.4865174772,3.618295301|H,-8.3537928354,-4.2029634449, 4.0926268443|H,-5.3945456607,-0.9321803747,6.2690653539|H,-7.641380615 7,-1.3754956615,7.2791806505|H,-8.2802595326,-3.741842521,6.3549908309 |H,-9.3310654158,-2.3750600266,5.821684369|H,-4.680870991,-2.137282237 9,4.2370065299||Version=IA32W-G09RevB.01|State=1-A|HF=0.0277113|RMSD=2 .322e-009|RMSF=5.620e-006|Dipole=-0.1537181,-0.0708763,-0.0119541|PG=C 02 [X(C6H8)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 14 12:23:35 2011.