Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104800/Gau-4030.inp" -scrdir="/home/scan-user-1/run/104800/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4031. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8731485.cx1b/rwf --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=1,75=-5/1,2,3; 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- cyclohexa-1,3-diene optimisation -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07423 2.97234 0.9641 H 0.42926 3.86382 0.65318 C 0.35408 1.7594 0.53642 H 1.23967 1.68346 -0.05929 C -0.42736 0.48825 0.92425 H 0.00311 -0.4772 0.75841 C -1.66717 0.59528 1.46183 H -2.19312 -0.27843 1.78574 C -2.3229 1.9825 1.57094 H -2.76766 2.21446 0.6258 H -3.07589 1.97775 2.33113 C -1.2712 3.05116 1.92707 H -1.73099 4.01557 1.86865 H -0.90947 2.88489 2.92024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3556 estimate D2E/DX2 ! ! R3 R(1,12) 1.5383 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.5417 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3556 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.5383 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3409 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.3553 estimate D2E/DX2 ! ! A3 A(3,1,12) 119.2886 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0436 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8834 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0688 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.0688 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8834 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0436 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.3409 estimate D2E/DX2 ! ! A11 A(5,7,9) 119.2886 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.3553 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.0614 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.2656 estimate D2E/DX2 ! ! A15 A(7,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.722 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6117 estimate D2E/DX2 ! ! A19 A(1,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.2656 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.0614 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.6117 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.722 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 4.2843 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -176.4621 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -174.2995 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 4.9542 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 144.0834 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 23.975 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -95.8362 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -37.3331 estimate D2E/DX2 ! ! D9 D(3,1,12,13) -157.4415 estimate D2E/DX2 ! ! D10 D(3,1,12,14) 82.7473 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -167.9138 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 12.8327 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 11.3396 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -167.9138 estimate D2E/DX2 ! ! D15 D(3,5,7,8) -176.4621 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 4.9542 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 4.2843 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -174.2995 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 82.7473 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -157.4415 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -37.3331 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -95.8362 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 23.975 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 144.0834 estimate D2E/DX2 ! ! D25 D(7,9,12,1) 51.5413 estimate D2E/DX2 ! ! D26 D(7,9,12,13) 172.6366 estimate D2E/DX2 ! ! D27 D(7,9,12,14) -67.5379 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -67.5379 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 53.5574 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 173.3829 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 172.6366 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -66.2681 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.5574 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 -0.074227 2.972342 0.964099 2 1 0 0.429257 3.863822 0.653184 3 6 0 0.354078 1.759405 0.536415 4 1 0 1.239668 1.683464 -0.059288 5 6 0 -0.427359 0.488248 0.924249 6 1 0 0.003111 -0.477202 0.758408 7 6 0 -1.667169 0.595279 1.461827 8 1 0 -2.193117 -0.278425 1.785742 9 6 0 -2.322902 1.982500 1.570938 10 1 0 -2.767660 2.214465 0.625802 11 1 0 -3.075889 1.977748 2.331128 12 6 0 -1.271205 3.051158 1.927067 13 1 0 -1.730989 4.015568 1.868653 14 1 0 -0.909469 2.884889 2.920245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355572 2.108994 0.000000 4 H 2.105908 2.432764 1.070000 0.000000 5 C 2.509386 3.493103 1.541719 2.274833 0.000000 6 H 3.456536 4.363159 2.274833 2.620339 1.070000 7 C 2.904416 3.966394 2.509386 3.456536 1.355572 8 H 3.966394 5.031674 3.493103 4.363159 2.108994 9 C 2.530727 3.457748 2.878581 3.929245 2.498816 10 H 2.818405 3.597417 3.155997 4.099999 2.923338 11 H 3.444991 4.319585 3.877285 4.942138 3.348527 12 C 1.538270 2.274812 2.498816 3.481476 2.878581 13 H 2.156710 2.483355 3.348527 4.240338 3.877285 14 H 2.128798 2.808925 2.923338 3.865207 3.155997 6 7 8 9 10 6 H 0.000000 7 C 2.105908 0.000000 8 H 2.432764 1.070000 0.000000 9 C 3.481476 1.538270 2.274812 0.000000 10 H 3.865207 2.128798 2.808925 1.070000 0.000000 11 H 4.240338 2.156710 2.483355 1.070000 1.749050 12 C 3.929245 2.530727 3.457748 1.541079 2.152377 13 H 4.942138 3.444991 4.319585 2.138308 2.421434 14 H 4.099999 2.818405 3.597417 2.152377 3.027674 11 12 13 14 11 H 0.000000 12 C 2.138308 0.000000 13 H 2.485025 1.070000 0.000000 14 H 2.421434 1.070000 1.749050 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 0.147156 1.444733 0.100159 2 1 0 0.405672 2.482915 0.084430 3 6 0 0.147156 0.756684 1.268134 4 1 0 0.339301 1.265472 2.189608 5 6 0 -0.147156 -0.756684 1.268134 6 1 0 -0.339301 -1.265472 2.189608 7 6 0 -0.147156 -1.444733 0.100159 8 1 0 -0.405672 -2.482915 0.084430 9 6 0 0.260148 -0.725296 -1.197064 10 1 0 1.328568 -0.725679 -1.255195 11 1 0 -0.146287 -1.233871 -2.046218 12 6 0 -0.260148 0.725296 -1.197064 13 1 0 0.146287 1.233871 -2.046218 14 1 0 -1.328568 0.725679 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005137 4.9030831 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698809803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. 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) = 0.510118593433E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-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 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872104 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.166491 2 H 0.127839 3 C -0.140273 4 H 0.127896 5 C -0.140273 6 H 0.127896 7 C -0.166491 8 H 0.127839 9 C -0.124327 10 H 0.091440 11 H 0.083916 12 C -0.124327 13 H 0.083916 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 3 C -0.012377 5 C -0.012377 7 C -0.038652 9 C 0.051029 12 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809803D+02 E-N=-2.207552434155D+02 KE=-2.017325235766D+01 Symmetry A KE=-1.155693126831D+01 Symmetry B KE=-8.616321089353D+00 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 -0.028523403 -0.042661321 0.018805827 2 1 0.005331007 0.018325953 0.000003978 3 6 -0.053742085 -0.028949199 0.032937249 4 1 0.012693502 -0.009150082 -0.011634085 5 6 0.002855402 0.069215509 -0.003491443 6 1 0.014503031 -0.012370363 -0.004103310 7 6 0.022763195 0.047219337 -0.015472657 8 1 -0.014685997 -0.010923409 0.005409328 9 6 0.059899184 -0.031482507 0.011840319 10 1 -0.015161408 0.007130907 -0.031832876 11 1 -0.024692286 -0.001776807 0.024610768 12 6 0.019611444 -0.031433749 -0.057849497 13 1 -0.013581754 0.032062813 -0.002463324 14 1 0.012730169 -0.005207082 0.033239724 ------------------------------------------------------------------- Cartesian Forces: Max 0.069215509 RMS 0.027407579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541896 RMS 0.014721107 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 0.08832 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=-4.31474536D-02 EMin= 4.85564215D-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)= 0.04082088 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 8.19D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R4 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R5 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R6 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R7 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R8 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R9 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R10 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R11 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R12 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R13 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R14 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 A1 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A2 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A3 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A4 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A5 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A6 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A7 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A8 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A9 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A10 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A11 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A12 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A13 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A14 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A15 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A16 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A17 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A18 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A21 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A22 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A23 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D2 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D3 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D4 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D5 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D6 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D7 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D8 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D9 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D10 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D11 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D12 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D13 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D14 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D15 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D16 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D17 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D18 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D19 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D20 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D21 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D22 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D23 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D24 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D25 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D26 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D27 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D28 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D29 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D30 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D31 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D32 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D33 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.124964 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106728 2.932708 0.979767 2 1 0 0.396817 3.850882 0.679766 3 6 0 0.310612 1.732917 0.554577 4 1 0 1.201945 1.617336 -0.060589 5 6 0 -0.417566 0.541380 0.925572 6 1 0 0.056496 -0.423467 0.750646 7 6 0 -1.645076 0.643149 1.452182 8 1 0 -2.199008 -0.235154 1.781339 9 6 0 -2.299843 1.975126 1.565886 10 1 0 -2.762215 2.209773 0.585477 11 1 0 -3.081169 1.955048 2.351083 12 6 0 -1.261813 3.032854 1.913342 13 1 0 -1.724550 4.037352 1.848028 14 1 0 -0.881775 2.863358 2.941394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089313 0.000000 3 C 1.339573 2.123412 0.000000 4 H 2.127244 2.486983 1.089157 0.000000 5 C 2.412054 3.417081 1.444867 2.180140 0.000000 6 H 3.367944 4.288461 2.180140 2.476900 1.089157 7 C 2.798529 3.880142 2.412054 3.367944 1.339573 8 H 3.880142 4.964621 3.417081 4.288461 2.123412 9 C 2.463788 3.402299 2.809962 3.877622 2.451244 10 H 2.780235 3.561125 3.109761 4.059919 2.897685 11 H 3.418131 4.299287 3.844601 4.926994 3.335464 12 C 1.488560 2.223045 2.451244 3.459797 2.809962 13 H 2.142770 2.428951 3.335464 4.250138 3.844601 14 H 2.110328 2.779381 2.897685 3.860875 3.109761 6 7 8 9 10 6 H 0.000000 7 C 2.127244 0.000000 8 H 2.486983 1.089313 0.000000 9 C 3.459797 1.488560 2.223045 0.000000 10 H 3.860875 2.110328 2.779381 1.109076 0.000000 11 H 4.250138 2.142770 2.428951 1.107884 1.812176 12 C 3.877622 2.463788 3.402299 1.522176 2.166078 13 H 4.926994 3.418131 4.299287 2.159477 2.451699 14 H 4.059919 2.780235 3.561125 2.166078 3.084408 11 12 13 14 11 H 0.000000 12 C 2.159477 0.000000 13 H 2.535639 1.107884 0.000000 14 H 2.451699 1.109076 1.812176 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 -0.047328 1.398464 0.094723 2 1 0 0.064171 2.481481 0.059443 3 6 0 0.047328 0.720882 1.246408 4 1 0 0.182160 1.224980 2.202424 5 6 0 -0.047328 -0.720882 1.246408 6 1 0 -0.182160 -1.224980 2.202424 7 6 0 0.047328 -1.398464 0.094723 8 1 0 -0.064171 -2.481481 0.059443 9 6 0 0.347161 -0.677299 -1.172492 10 1 0 1.445784 -0.536752 -1.230140 11 1 0 0.000835 -1.267819 -2.043556 12 6 0 -0.347161 0.677299 -1.172492 13 1 0 -0.000835 1.267819 -2.043556 14 1 0 -1.445784 0.536752 -1.230140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120187 5.1381491 2.7768500 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018559529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.000000 0.000000 -0.066239 Ang= -7.60 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. 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) = 0.315725864861E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000585777 0.002400420 0.002857333 2 1 0.002689814 0.006446708 0.000935208 3 6 0.002913261 -0.000534394 -0.001380222 4 1 0.005300537 -0.001346468 -0.005629593 5 6 0.001303795 -0.002802536 -0.001059996 6 1 0.004514500 -0.006420108 -0.000049922 7 6 -0.003635182 0.000939599 -0.000414856 8 1 -0.005701143 -0.004063863 0.000807311 9 6 0.009860643 -0.005002744 0.009921964 10 1 -0.006410097 0.003060027 -0.006930206 11 1 -0.007003384 0.000510885 0.004348241 12 6 -0.001622042 -0.001516409 -0.014689267 13 1 -0.003117820 0.007497960 0.001508439 14 1 0.001492896 0.000830923 0.009775566 ------------------------------------------------------------------- Cartesian Forces: Max 0.014689267 RMS 0.004993422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530161 RMS 0.003798463 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 TightC=F 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 --- 0.59619 RFO step: Lambda=-4.64708936D-03 EMin= 4.83276248D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604797 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131727 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042269 ClnCor: largest displacement from symmetrization is 1.49D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R4 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R5 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R6 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R7 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R8 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R9 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R10 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R11 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R12 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R13 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R14 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 A1 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A2 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A3 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A4 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A5 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A6 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A7 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A8 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A9 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A10 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A11 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A12 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A13 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A14 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A15 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A16 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A17 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A18 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A21 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A22 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A23 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D2 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D3 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D4 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D5 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D6 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D7 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D8 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D9 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D10 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D11 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D12 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D13 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D14 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D15 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D16 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D17 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D18 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D19 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D20 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D21 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D22 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D23 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D24 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D25 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D26 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D27 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D28 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D29 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D30 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D31 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D32 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D33 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.154703 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082726 2.932848 0.988942 2 1 0 0.441624 3.863473 0.724614 3 6 0 0.334917 1.724343 0.558386 4 1 0 1.234604 1.600007 -0.065690 5 6 0 -0.412410 0.526642 0.904716 6 1 0 0.074141 -0.445943 0.726639 7 6 0 -1.650127 0.628012 1.432041 8 1 0 -2.234746 -0.254922 1.731243 9 6 0 -2.299469 1.960627 1.598013 10 1 0 -2.831456 2.201498 0.634716 11 1 0 -3.064474 1.935582 2.419952 12 6 0 -1.269064 3.052796 1.885195 13 1 0 -1.749152 4.063075 1.783734 14 1 0 -0.905533 2.945223 2.945970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100398 0.000000 3 C 1.349181 2.148231 0.000000 4 H 2.150366 2.525208 1.101983 0.000000 5 C 2.430147 3.449095 1.453592 2.192363 0.000000 6 H 3.392586 4.325057 2.192363 2.482009 1.101983 7 C 2.822296 3.917153 2.430147 3.392586 1.349181 8 H 3.917153 5.013725 3.449095 4.325057 2.148231 9 C 2.496024 3.449238 2.841944 3.922707 2.469406 10 H 2.866333 3.671961 3.203033 4.169557 2.954627 11 H 3.454440 4.345534 3.881483 4.977258 3.363702 12 C 1.491662 2.220495 2.469406 3.490688 2.841944 13 H 2.164737 2.441532 3.363702 4.288342 3.881483 14 H 2.122999 2.755438 2.954627 3.931906 3.203033 6 7 8 9 10 6 H 0.000000 7 C 2.150366 0.000000 8 H 2.525208 1.100398 0.000000 9 C 3.490688 1.491662 2.220495 0.000000 10 H 3.931906 2.122999 2.755438 1.126486 0.000000 11 H 4.288342 2.164737 2.441532 1.123140 1.819911 12 C 3.922707 2.496024 3.449238 1.528739 2.174736 13 H 4.977258 3.454440 4.345534 2.181200 2.440716 14 H 4.169557 2.866333 3.671961 2.174736 3.099065 11 12 13 14 11 H 0.000000 12 C 2.181200 0.000000 13 H 2.580906 1.123140 0.000000 14 H 2.440716 1.126486 1.819911 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 -0.043850 1.410466 0.101383 2 1 0 0.045003 2.506459 0.059184 3 6 0 0.043850 0.725472 1.260426 4 1 0 0.190133 1.226353 2.231037 5 6 0 -0.043850 -0.725472 1.260426 6 1 0 -0.190133 -1.226353 2.231037 7 6 0 0.043850 -1.410466 0.101383 8 1 0 -0.045003 -2.506459 0.059184 9 6 0 0.306181 -0.700367 -1.183917 10 1 0 1.423072 -0.613119 -1.301866 11 1 0 -0.089962 -1.287313 -2.055701 12 6 0 -0.306181 0.700367 -1.183917 13 1 0 0.089962 1.287313 -2.055701 14 1 0 -1.423072 0.613119 -1.301866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328574 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681054024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 0.007087 Ang= 0.81 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678690426E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.000495316 -0.005170024 -0.000516867 2 1 -0.000188198 -0.001478854 0.001568877 3 6 -0.002355226 0.004524964 0.000800505 4 1 -0.001773140 0.000537449 0.001065518 5 6 -0.004171098 0.000639275 0.002975982 6 1 -0.001097851 0.001734347 0.000595794 7 6 0.004467580 0.002026797 -0.001781701 8 1 0.000263846 0.001418994 -0.001612651 9 6 0.005526020 0.000521418 0.001435353 10 1 -0.001045190 0.000085774 0.001861751 11 1 0.002158972 -0.000064537 -0.001628842 12 6 -0.001157962 -0.003977835 -0.003962949 13 1 0.001056324 -0.002479707 -0.000231704 14 1 -0.001188760 0.001681936 -0.000569066 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526020 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524728 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 TightC=F 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=-1.45086051D-03 EMin= 3.87943462D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891826 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 7.21D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R4 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R5 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R6 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R7 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R8 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R9 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R10 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R11 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R12 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R13 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R14 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 A1 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A2 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A3 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A4 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A5 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A6 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A7 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A8 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A9 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A10 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A11 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A12 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A13 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A14 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A15 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A16 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A17 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A18 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A21 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A22 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A23 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D2 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D3 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D4 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D5 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D6 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D7 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D8 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D9 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D10 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D11 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D12 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D13 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D14 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D15 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D16 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D17 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D18 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D19 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D20 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D21 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D22 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D23 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D24 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D25 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D26 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D27 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D28 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D29 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D30 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D31 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D32 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D33 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.169856 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071926 2.923216 0.998706 2 1 0 0.479655 3.848504 0.774906 3 6 0 0.342793 1.720088 0.568321 4 1 0 1.255738 1.594628 -0.035263 5 6 0 -0.414683 0.526464 0.891539 6 1 0 0.060945 -0.446846 0.691618 7 6 0 -1.647900 0.627337 1.414739 8 1 0 -2.251589 -0.256719 1.668691 9 6 0 -2.287779 1.950542 1.623562 10 1 0 -2.891874 2.191044 0.701219 11 1 0 -3.004252 1.913570 2.486868 12 6 0 -1.275771 3.058937 1.856761 13 1 0 -1.769681 4.053678 1.693850 14 1 0 -0.937547 3.028818 2.932952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100221 0.000000 3 C 1.343406 2.142794 0.000000 4 H 2.144044 2.517665 1.101599 0.000000 5 C 2.423507 3.442296 1.450165 2.188662 0.000000 6 H 3.386631 4.316513 2.188662 2.474570 1.101599 7 C 2.815642 3.913029 2.423507 3.386631 1.343406 8 H 3.913029 5.011128 3.442296 4.316513 2.142794 9 C 2.499309 3.461382 2.843686 3.928725 2.464213 10 H 2.928597 3.757634 3.271472 4.254503 2.990573 11 H 3.439847 4.337326 3.862767 4.960885 3.342904 12 C 1.484562 2.208019 2.464213 3.483173 2.843686 13 H 2.154889 2.438456 3.342904 4.264964 3.862767 14 H 2.121735 2.708784 2.990573 3.959507 3.271472 6 7 8 9 10 6 H 0.000000 7 C 2.144044 0.000000 8 H 2.517665 1.100221 0.000000 9 C 3.483173 1.484562 2.208019 0.000000 10 H 3.959507 2.121735 2.708784 1.128490 0.000000 11 H 4.264964 2.154889 2.438456 1.122496 1.810569 12 C 3.928725 2.499309 3.461382 1.518908 2.168019 13 H 4.960885 3.439847 4.337326 2.167152 2.390406 14 H 4.254503 2.928597 3.757634 2.168019 3.082514 11 12 13 14 11 H 0.000000 12 C 2.167152 0.000000 13 H 2.594823 1.122496 0.000000 14 H 2.390406 1.128490 1.810569 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 -0.040325 1.407243 0.106746 2 1 0 0.013810 2.505526 0.070261 3 6 0 0.040325 0.723960 1.260591 4 1 0 0.168751 1.225723 2.232837 5 6 0 -0.040325 -0.723960 1.260591 6 1 0 -0.168751 -1.225723 2.232837 7 6 0 0.040325 -1.407243 0.106746 8 1 0 -0.013810 -2.505526 0.070261 9 6 0 0.268271 -0.710494 -1.184185 10 1 0 1.380994 -0.684347 -1.370342 11 1 0 -0.194683 -1.282722 -2.031667 12 6 0 -0.268271 0.710494 -1.184185 13 1 0 0.194683 1.282722 -2.031667 14 1 0 -1.380994 0.684347 -1.370342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058661 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848766672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005752 Ang= 0.66 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157355518E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.001135016 0.001222843 0.000276064 2 1 -0.000187395 -0.000768913 0.000245020 3 6 0.002459586 0.000224692 -0.001463785 4 1 -0.001204734 0.000326044 0.000663161 5 6 0.000731475 -0.002749759 -0.000382737 6 1 -0.000678472 0.001164126 0.000426565 7 6 -0.001127221 -0.001229010 -0.000280575 8 1 0.000472210 0.000543541 -0.000409829 9 6 -0.002110942 0.001119899 -0.000567408 10 1 -0.000009292 -0.000596595 0.001514768 11 1 0.000929907 -0.000486397 -0.000343004 12 6 -0.000610931 0.001033902 0.002142431 13 1 0.000613470 -0.000734867 -0.000550078 14 1 -0.000412677 0.000930495 -0.001270594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749759 RMS 0.001062075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610834 RMS 0.000561810 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 TightC=F 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=-5.04558348D-04 EMin= 2.47155981D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613173 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 3.12D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R4 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R5 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R6 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R7 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R8 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R9 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R10 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R11 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R12 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R13 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R14 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 A1 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A2 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A3 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A4 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A5 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A6 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A7 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A8 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A9 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A10 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A11 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A12 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A13 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A14 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A15 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A16 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A17 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A18 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A21 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A22 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A23 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D2 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D3 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D4 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D5 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D6 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D7 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D8 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D9 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D10 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D11 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D12 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D13 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D14 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D15 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D16 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D17 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D18 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D19 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D20 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D21 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D22 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D23 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D24 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D25 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D26 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D27 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D28 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D29 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D30 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D31 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D32 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D33 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.194949 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054088 2.914601 1.018091 2 1 0 0.518664 3.831760 0.822079 3 6 0 0.359194 1.713124 0.585364 4 1 0 1.283101 1.587353 0.003714 5 6 0 -0.418795 0.523703 0.867384 6 1 0 0.044358 -0.448098 0.646406 7 6 0 -1.652033 0.625107 1.387423 8 1 0 -2.265140 -0.260119 1.606787 9 6 0 -2.284382 1.941956 1.650310 10 1 0 -2.963071 2.177027 0.781644 11 1 0 -2.937346 1.880311 2.559982 12 6 0 -1.284559 3.071790 1.833133 13 1 0 -1.784659 4.045847 1.590687 14 1 0 -0.975115 3.128900 2.915465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098930 0.000000 3 C 1.342237 2.137776 0.000000 4 H 2.139771 2.508276 1.098972 0.000000 5 C 2.423244 3.438622 1.448973 2.184886 0.000000 6 H 3.384609 4.309642 2.184886 2.467914 1.098972 7 C 2.816312 3.913331 2.423244 3.384609 1.342237 8 H 3.913331 5.010869 3.438622 4.309642 2.137776 9 C 2.513951 3.480573 2.859189 3.945117 2.470794 10 H 3.010333 3.855159 3.360234 4.356933 3.035486 11 H 3.429339 4.332720 3.846329 4.942925 3.323909 12 C 1.484272 2.202589 2.470794 3.484710 2.859189 13 H 2.145335 2.437598 3.323909 4.239554 3.846329 14 H 2.119963 2.666018 3.035486 3.994270 3.360234 6 7 8 9 10 6 H 0.000000 7 C 2.139771 0.000000 8 H 2.508276 1.098930 0.000000 9 C 3.484710 1.484272 2.202589 0.000000 10 H 3.994270 2.119963 2.666018 1.127146 0.000000 11 H 4.239554 2.145335 2.437598 1.121457 1.803105 12 C 3.945117 2.513951 3.480573 1.519735 2.173392 13 H 4.942925 3.429339 4.332720 2.163247 2.352805 14 H 4.356933 3.010333 3.855159 2.173392 3.067771 11 12 13 14 11 H 0.000000 12 C 2.163247 0.000000 13 H 2.637757 1.121457 0.000000 14 H 2.352805 1.127146 1.803105 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 -0.033900 1.407748 0.113063 2 1 0 0.010623 2.505412 0.084808 3 6 0 0.033900 0.723693 1.265917 4 1 0 0.149479 1.224870 2.237103 5 6 0 -0.033900 -0.723693 1.265917 6 1 0 -0.149479 -1.224870 2.237103 7 6 0 0.033900 -1.407748 0.113063 8 1 0 -0.010623 -2.505412 0.084808 9 6 0 0.225342 -0.725686 -1.191239 10 1 0 1.321122 -0.779386 -1.449776 11 1 0 -0.322186 -1.278920 -1.998587 12 6 0 -0.225342 0.725686 -1.191239 13 1 0 0.322186 1.278920 -1.998587 14 1 0 -1.321122 0.779386 -1.449776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561549 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831913508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 0.008874 Ang= 1.02 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685705712E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000456789 0.001001521 0.000734121 2 1 0.000335213 0.000412878 0.000007210 3 6 0.000926806 -0.000003313 -0.001301518 4 1 0.000640395 0.000046427 -0.000063918 5 6 0.000789225 -0.001354572 0.000308529 6 1 0.000012994 -0.000563450 -0.000314169 7 6 -0.001250606 0.000349529 0.000253870 8 1 -0.000330794 -0.000416375 -0.000009767 9 6 -0.000722705 0.000310118 -0.000436326 10 1 0.000494416 -0.000001698 0.000395120 11 1 0.000008638 -0.000319513 0.000806035 12 6 -0.000007149 0.000267411 0.000858660 13 1 -0.000217665 0.000484914 -0.000685081 14 1 -0.000221980 -0.000213878 -0.000552767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354572 RMS 0.000575867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867553 RMS 0.000461383 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F 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=-2.81623350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108617 RMS(Int)= 0.00090739 Iteration 2 RMS(Cart)= 0.00100646 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 9.36D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R4 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R5 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R6 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R7 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R8 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R9 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R10 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R11 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R12 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R13 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R14 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 A1 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A2 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A3 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A4 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A5 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A6 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A7 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A8 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A9 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A10 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A11 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A12 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A13 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A14 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A15 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A16 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A17 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A18 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A21 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A22 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A23 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D2 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D3 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D4 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D5 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D6 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D7 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D8 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D9 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D10 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D11 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D12 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D13 0.18890 -0.00026 -0.00810 -0.04193 -0.05001 0.13889 D14 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D15 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D16 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D17 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D18 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D19 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D20 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D21 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D22 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D23 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D24 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D25 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D26 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D27 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D28 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D29 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D30 2.65000 0.00003 -0.06810 -0.02331 -0.09116 2.55884 D31 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D32 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 D33 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.144479 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045442 2.910786 1.028390 2 1 0 0.543868 3.823522 0.858082 3 6 0 0.369671 1.709394 0.594231 4 1 0 1.311140 1.581775 0.041038 5 6 0 -0.420810 0.520736 0.853620 6 1 0 0.027390 -0.451281 0.602675 7 6 0 -1.654861 0.624318 1.373758 8 1 0 -2.279238 -0.260669 1.564358 9 6 0 -2.280492 1.935968 1.671891 10 1 0 -3.005421 2.166753 0.841643 11 1 0 -2.885605 1.858956 2.614569 12 6 0 -1.292387 3.080893 1.813830 13 1 0 -1.798610 4.037299 1.514233 14 1 0 -1.003076 3.194811 2.896151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099716 0.000000 3 C 1.343188 2.137638 0.000000 4 H 2.140432 2.506332 1.099397 0.000000 5 C 2.425651 3.440787 1.450879 2.187635 0.000000 6 H 3.389695 4.313458 2.187635 2.469163 1.099397 7 C 2.817348 3.916023 2.425651 3.389695 1.343188 8 H 3.916023 5.014914 3.440787 4.313458 2.137638 9 C 2.521868 3.493158 2.869853 3.960424 2.476059 10 H 3.057767 3.916964 3.414915 4.428981 3.064267 11 H 3.418895 4.325049 3.834183 4.930777 3.311644 12 C 1.483484 2.199268 2.476059 3.488338 2.869853 13 H 2.139784 2.442015 3.311644 4.227346 3.834183 14 H 2.118081 2.634775 3.064267 4.013621 3.414915 6 7 8 9 10 6 H 0.000000 7 C 2.140432 0.000000 8 H 2.506332 1.099716 0.000000 9 C 3.488338 1.483484 2.199268 0.000000 10 H 4.013621 2.118081 2.634775 1.126098 0.000000 11 H 4.227346 2.139784 2.442015 1.122824 1.803431 12 C 3.960424 2.521868 3.493158 1.518997 2.171472 13 H 4.930777 3.418895 4.325049 2.161633 2.325449 14 H 4.428981 3.057767 3.916964 2.171472 3.047506 11 12 13 14 11 H 0.000000 12 C 2.161633 0.000000 13 H 2.671606 1.122824 0.000000 14 H 2.325449 1.126098 1.803431 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 -0.029961 1.408355 0.115491 2 1 0 -0.002551 2.507456 0.090938 3 6 0 0.029961 0.724821 1.270197 4 1 0 0.118534 1.228878 2.243210 5 6 0 -0.029961 -0.724821 1.270197 6 1 0 -0.118534 -1.228878 2.243210 7 6 0 0.029961 -1.408355 0.115491 8 1 0 0.002551 -2.507456 0.090938 9 6 0 0.194585 -0.734149 -1.195642 10 1 0 1.273769 -0.836263 -1.500652 11 1 0 -0.411347 -1.270891 -1.973773 12 6 0 -0.194585 0.734149 -1.195642 13 1 0 0.411347 1.270891 -1.973773 14 1 0 -1.273769 0.836263 -1.500652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840397947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005237 Ang= 0.60 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439220821E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000466361 -0.000607976 0.000291340 2 1 0.000014032 0.000184179 -0.000323385 3 6 -0.000246775 -0.000523513 0.001058861 4 1 -0.000007505 0.000046724 -0.000265917 5 6 -0.000207320 0.000882835 -0.000796097 6 1 0.000119079 -0.000135011 0.000201355 7 6 0.000327998 -0.000020595 -0.000750999 8 1 0.000042491 -0.000228906 0.000290678 9 6 -0.000670619 -0.000440955 0.000349547 10 1 0.000088029 0.000025192 -0.000118037 11 1 -0.000036982 -0.000132841 0.000309367 12 6 0.000136234 0.000863811 -0.000040322 13 1 -0.000076106 0.000222327 -0.000243928 14 1 0.000051082 -0.000135270 0.000037540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058861 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818367 RMS 0.000194969 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F 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=-8.59537722D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81586 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257655 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 4.45D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R4 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R5 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R6 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R7 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R8 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R9 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R10 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R11 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R12 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R13 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R14 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 A1 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A2 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A3 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A4 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A5 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A6 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A7 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A8 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A9 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A10 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A11 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A12 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A13 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A14 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A15 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A16 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A17 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A18 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A21 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A22 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A23 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D2 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D3 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D4 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D5 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D6 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D7 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D8 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D9 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D10 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D11 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D12 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D13 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D14 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D15 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D16 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D17 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D18 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D19 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D20 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D21 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D22 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D23 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D24 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D25 0.49581 -0.00030 -0.01783 -0.01194 -0.02975 0.46606 D26 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D27 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D28 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D29 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D30 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D31 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D32 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D33 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.045597 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 -0.040982 2.908296 1.035118 2 1 0 0.550428 3.820321 0.866059 3 6 0 0.374273 1.707206 0.601319 4 1 0 1.317421 1.580185 0.050488 5 6 0 -0.423135 0.521123 0.845215 6 1 0 0.023221 -0.451362 0.592003 7 6 0 -1.656733 0.624761 1.365533 8 1 0 -2.281232 -0.261082 1.553738 9 6 0 -2.279791 1.934185 1.678300 10 1 0 -3.018465 2.165446 0.860651 11 1 0 -2.869297 1.850863 2.630857 12 6 0 -1.294716 3.083965 1.808364 13 1 0 -1.801367 4.034669 1.490104 14 1 0 -1.013498 3.214686 2.890722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100062 0.000000 3 C 1.342847 2.136908 0.000000 4 H 2.139775 2.504325 1.099580 0.000000 5 C 2.425015 3.439908 1.449875 2.186947 0.000000 6 H 3.389362 4.312810 2.186947 2.468881 1.099580 7 C 2.816800 3.915692 2.425015 3.389362 1.342847 8 H 3.915692 5.014883 3.439908 4.312810 2.136908 9 C 2.524844 3.496768 2.873233 3.964218 2.477488 10 H 3.073706 3.933909 3.433353 4.449585 3.072422 11 H 3.415247 4.322939 3.828892 4.925463 3.307633 12 C 1.483447 2.198799 2.477488 3.489232 2.873233 13 H 2.138851 2.442605 3.307633 4.221827 3.828892 14 H 2.117293 2.629053 3.072422 4.021406 3.433353 6 7 8 9 10 6 H 0.000000 7 C 2.139775 0.000000 8 H 2.504325 1.100062 0.000000 9 C 3.489232 1.483447 2.198799 0.000000 10 H 4.021406 2.117293 2.629053 1.125909 0.000000 11 H 4.221827 2.138851 2.442605 1.123310 1.804118 12 C 3.964218 2.524844 3.496768 1.519632 2.170978 13 H 4.925463 3.415247 4.322939 2.162485 2.317657 14 H 4.449585 3.073706 3.933909 2.170978 3.040063 11 12 13 14 11 H 0.000000 12 C 2.162485 0.000000 13 H 2.685294 1.123310 0.000000 14 H 2.317657 1.125909 1.804118 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 -0.027094 1.408139 0.116788 2 1 0 0.006892 2.507432 0.093620 3 6 0 0.027094 0.724431 1.271276 4 1 0 0.116902 1.228893 2.244174 5 6 0 -0.027094 -0.724431 1.271276 6 1 0 -0.116902 -1.228893 2.244174 7 6 0 0.027094 -1.408139 0.116788 8 1 0 -0.006892 -2.507432 0.093620 9 6 0 0.182483 -0.737577 -1.197297 10 1 0 1.255213 -0.857284 -1.517597 11 1 0 -0.443861 -1.267158 -1.964800 12 6 0 -0.182483 0.737577 -1.197297 13 1 0 0.443861 1.267158 -1.964800 14 1 0 -1.255213 0.857284 -1.517597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002889 Ang= 0.33 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188875E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.000088992 -0.000002968 -0.000018871 2 1 0.000069825 0.000040969 0.000021204 3 6 -0.000244240 -0.000104288 -0.000215443 4 1 0.000116629 -0.000010559 0.000049298 5 6 0.000206452 0.000134190 0.000237309 6 1 -0.000018252 -0.000067286 -0.000106224 7 6 0.000015303 -0.000079560 -0.000041479 8 1 -0.000044188 -0.000061255 -0.000036038 9 6 -0.000409917 -0.000296874 0.000136980 10 1 -0.000076442 0.000036021 -0.000124877 11 1 0.000069573 -0.000073281 0.000047372 12 6 0.000150592 0.000502077 0.000013080 13 1 0.000032567 -0.000007542 -0.000106476 14 1 0.000043107 -0.000009643 0.000144166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502077 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553101 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 Swapping 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 TightC=F 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 0.09743 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=-1.33049020D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912388 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 1.57D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R4 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R5 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R6 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R7 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R8 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R9 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R10 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R11 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R12 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R13 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R14 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 A1 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A2 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A3 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A4 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A5 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A6 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A7 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A8 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A9 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A10 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A11 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A12 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A13 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A14 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A15 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A16 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A17 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A18 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A21 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A22 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A23 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D2 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D3 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D4 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D5 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D6 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D7 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D8 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D9 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D10 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D11 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D12 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D13 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D14 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D15 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D16 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D17 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D18 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D19 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D20 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D21 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D22 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D23 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D24 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D25 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D26 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D27 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D28 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D29 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D30 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D31 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D32 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D33 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031943 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038888 2.907368 1.037657 2 1 0 0.556268 3.818072 0.873569 3 6 0 0.375909 1.706299 0.603616 4 1 0 1.322813 1.578444 0.059281 5 6 0 -0.423726 0.521204 0.842313 6 1 0 0.019544 -0.450978 0.582218 7 6 0 -1.657441 0.624591 1.362191 8 1 0 -2.283733 -0.261476 1.544296 9 6 0 -2.279371 1.932637 1.683132 10 1 0 -3.028041 2.162858 0.874150 11 1 0 -2.857711 1.845528 2.642359 12 6 0 -1.296309 3.086442 1.804211 13 1 0 -1.803619 4.032618 1.473200 14 1 0 -1.019567 3.229654 2.886277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 C 1.342764 2.136584 0.000000 4 H 2.139506 2.503316 1.099670 0.000000 5 C 2.424880 3.439580 1.449429 2.186617 0.000000 6 H 3.389591 4.312510 2.186617 2.467899 1.099670 7 C 2.817110 3.916323 2.424880 3.389591 1.342764 8 H 3.916323 5.015794 3.439580 4.312510 2.136584 9 C 2.527154 3.500159 2.875256 3.967124 2.478415 10 H 3.084813 3.948039 3.445071 4.464917 3.078718 11 H 3.412966 4.321436 3.825200 4.921423 3.304283 12 C 1.483503 2.198505 2.478415 3.489791 2.875256 13 H 2.137794 2.444311 3.304283 4.218615 3.825200 14 H 2.117308 2.623068 3.078718 4.025561 3.445071 6 7 8 9 10 6 H 0.000000 7 C 2.139506 0.000000 8 H 2.503316 1.100235 0.000000 9 C 3.489791 1.483503 2.198505 0.000000 10 H 4.025561 2.117308 2.623068 1.126038 0.000000 11 H 4.218615 2.137794 2.444311 1.123469 1.804515 12 C 3.967124 2.527154 3.500159 1.520637 2.171846 13 H 4.921423 3.412966 4.321436 2.163408 2.313887 14 H 4.464917 3.084813 3.948039 2.171846 3.036557 11 12 13 14 11 H 0.000000 12 C 2.163408 0.000000 13 H 2.694700 1.123469 0.000000 14 H 2.313887 1.126038 1.804515 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 -0.026314 1.408309 0.117558 2 1 0 0.004640 2.507893 0.095758 3 6 0 0.026314 0.724236 1.271808 4 1 0 0.110063 1.229031 2.245174 5 6 0 -0.026314 -0.724236 1.271808 6 1 0 -0.110063 -1.229031 2.245174 7 6 0 0.026314 -1.408309 0.117558 8 1 0 -0.004640 -2.507893 0.095758 9 6 0 0.175615 -0.739759 -1.198319 10 1 0 1.244145 -0.870214 -1.528751 11 1 0 -0.463380 -1.265161 -1.958465 12 6 0 -0.175615 0.739759 -1.198319 13 1 0 0.463380 1.265161 -1.958465 14 1 0 -1.244145 0.870214 -1.528751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001204 Ang= 0.14 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541024E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-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 -0.000044898 0.000076614 0.000076587 2 1 -0.000017553 0.000007011 -0.000004513 3 6 0.000100004 0.000025391 0.000060477 4 1 0.000032106 0.000006781 -0.000046158 5 6 -0.000054193 -0.000061641 -0.000086985 6 1 0.000022407 -0.000049917 0.000014614 7 6 -0.000107923 0.000044311 0.000011844 8 1 -0.000003344 0.000009525 0.000016605 9 6 0.000054487 -0.000004406 0.000132238 10 1 0.000021443 0.000038189 -0.000018990 11 1 0.000079075 0.000014900 -0.000036312 12 6 -0.000073403 0.000019374 -0.000121293 13 1 0.000010979 -0.000086158 -0.000015798 14 1 -0.000019186 -0.000039975 0.000017684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132238 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 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 Swapping 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 TightC=F 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=-2.54800821D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334694 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 1.35D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R4 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R5 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R6 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R7 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R8 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R9 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R10 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R11 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R12 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R13 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R14 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 A1 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A2 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A3 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A4 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A5 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A6 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A7 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A8 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A9 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A10 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A11 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A12 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A13 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A14 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A15 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A16 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A17 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A18 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A21 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A22 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A23 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D2 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D3 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D4 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D5 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D6 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D7 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D8 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D9 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D10 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D11 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D12 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D13 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D14 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D15 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D16 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D17 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D18 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D19 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D20 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D21 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D22 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D23 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D24 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D25 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D26 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D27 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D28 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D29 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D30 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D31 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D32 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D33 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012045 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038076 2.906980 1.038899 2 1 0 0.557925 3.817460 0.876386 3 6 0 0.376954 1.705923 0.604920 4 1 0 1.324795 1.578046 0.062087 5 6 0 -0.424171 0.521105 0.840662 6 1 0 0.018249 -0.451123 0.579014 7 6 0 -1.657845 0.624657 1.360713 8 1 0 -2.284868 -0.261276 1.541177 9 6 0 -2.278886 1.932158 1.684845 10 1 0 -3.031199 2.162393 0.879232 11 1 0 -2.852875 1.843911 2.646557 12 6 0 -1.296924 3.087024 1.802573 13 1 0 -1.804696 4.031260 1.466826 14 1 0 -1.022253 3.234744 2.884576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100274 0.000000 3 C 1.342805 2.136594 0.000000 4 H 2.139543 2.503227 1.099738 0.000000 5 C 2.425029 3.439730 1.449541 2.186821 0.000000 6 H 3.389915 4.312827 2.186821 2.468158 1.099738 7 C 2.817129 3.916402 2.425029 3.389915 1.342805 8 H 3.916402 5.015925 3.439730 4.312827 2.136594 9 C 2.527599 3.500781 2.875919 3.968030 2.478645 10 H 3.088477 3.952350 3.449510 4.470332 3.080893 11 H 3.411418 4.319949 3.823495 4.919664 3.302979 12 C 1.483345 2.198142 2.478645 3.489945 2.875919 13 H 2.137305 2.444649 3.302979 4.217258 3.823495 14 H 2.117205 2.620944 3.080893 4.027372 3.449510 6 7 8 9 10 6 H 0.000000 7 C 2.139543 0.000000 8 H 2.503227 1.100274 0.000000 9 C 3.489945 1.483345 2.198142 0.000000 10 H 4.027372 2.117205 2.620944 1.126053 0.000000 11 H 4.217258 2.137305 2.444649 1.123450 1.804624 12 C 3.968030 2.527599 3.500781 1.520469 2.171453 13 H 4.919664 3.411418 4.319949 2.163012 2.311329 14 H 4.470332 3.088477 3.952350 2.171453 3.034337 11 12 13 14 11 H 0.000000 12 C 2.163012 0.000000 13 H 2.697210 1.123450 0.000000 14 H 2.311329 1.126053 1.804624 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 -0.025732 1.408329 0.117705 2 1 0 0.005057 2.507958 0.095984 3 6 0 0.025732 0.724314 1.272087 4 1 0 0.108489 1.229301 2.245515 5 6 0 -0.025732 -0.724314 1.272087 6 1 0 -0.108489 -1.229301 2.245515 7 6 0 0.025732 -1.408329 0.117705 8 1 0 -0.005057 -2.507958 0.095984 9 6 0 0.172706 -0.740357 -1.198549 10 1 0 1.239500 -0.874894 -1.532983 11 1 0 -0.471249 -1.263590 -1.955972 12 6 0 -0.172706 0.740357 -1.198549 13 1 0 0.471249 1.263590 -1.955972 14 1 0 -1.239500 0.874894 -1.532983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000584 Ang= 0.07 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658008E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-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 0.000050660 -0.000013171 0.000002079 2 1 -0.000004409 -0.000009025 0.000000301 3 6 -0.000022841 -0.000003007 0.000002346 4 1 -0.000003673 -0.000001657 0.000001477 5 6 0.000000587 0.000020616 0.000010531 6 1 0.000000392 0.000004253 0.000000421 7 6 0.000010410 -0.000035154 -0.000037417 8 1 0.000007018 0.000006961 -0.000001811 9 6 -0.000032851 -0.000022340 0.000080583 10 1 -0.000002848 0.000008221 -0.000011606 11 1 0.000016277 0.000000034 -0.000018647 12 6 -0.000030182 0.000072217 -0.000044109 13 1 0.000011301 -0.000021856 0.000002689 14 1 0.000000158 -0.000006092 0.000013163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080583 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030538 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 Swapping 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 0.02520 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 --- 0.35684 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=-1.74680213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 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 1.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R4 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R5 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R6 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R7 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R8 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R9 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R10 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R11 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R12 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R13 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R14 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 A1 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A2 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A3 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A4 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A5 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A6 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A7 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A8 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A9 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A10 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A11 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A12 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A13 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A14 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A15 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A16 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A17 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A18 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A21 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A22 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A23 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D2 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D3 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D4 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D5 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D6 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D7 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D8 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D9 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D10 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D11 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D12 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D13 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D14 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D15 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D16 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D17 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D18 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D19 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D20 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D21 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D22 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D23 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D24 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D25 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D26 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D27 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D28 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D29 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D30 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D31 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D32 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D33 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007887 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037482 2.906698 1.039691 2 1 0 0.559253 3.816901 0.878258 3 6 0 0.377478 1.705670 0.605651 4 1 0 1.326000 1.577647 0.064029 5 6 0 -0.424388 0.521115 0.839754 6 1 0 0.017449 -0.451044 0.576838 7 6 0 -1.658074 0.624649 1.359709 8 1 0 -2.285495 -0.261271 1.538900 9 6 0 -2.278670 1.931807 1.686075 10 1 0 -3.033413 2.161929 0.882690 11 1 0 -2.849864 1.842731 2.649361 12 6 0 -1.297363 3.087550 1.801472 13 1 0 -1.805338 4.030566 1.462653 14 1 0 -1.023964 3.238313 2.883389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100283 0.000000 3 C 1.342778 2.136505 0.000000 4 H 2.139481 2.503024 1.099744 0.000000 5 C 2.425011 3.439657 1.449471 2.186748 0.000000 6 H 3.389939 4.312744 2.186748 2.467968 1.099744 7 C 2.817175 3.916478 2.425011 3.389939 1.342778 8 H 3.916478 5.016027 3.439657 4.312744 2.136505 9 C 2.528072 3.501421 2.876382 3.968640 2.478845 10 H 3.091105 3.955527 3.452405 4.473932 3.082389 11 H 3.410653 4.319286 3.822470 4.918541 3.302163 12 C 1.483346 2.198021 2.478845 3.490064 2.876382 13 H 2.137122 2.445089 3.302163 4.216425 3.822470 14 H 2.117152 2.619521 3.082389 4.028515 3.452405 6 7 8 9 10 6 H 0.000000 7 C 2.139481 0.000000 8 H 2.503024 1.100283 0.000000 9 C 3.490064 1.483346 2.198021 0.000000 10 H 4.028515 2.117152 2.619521 1.126064 0.000000 11 H 4.216425 2.137122 2.445089 1.123440 1.804634 12 C 3.968640 2.528072 3.501421 1.520533 2.171360 13 H 4.918541 3.410653 4.319286 2.163042 2.310050 14 H 4.473932 3.091105 3.955527 2.171360 3.033032 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699247 1.123440 0.000000 14 H 2.310050 1.126064 1.804634 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 -0.025470 1.408357 0.117889 2 1 0 0.004988 2.508008 0.096402 3 6 0 0.025470 0.724288 1.272231 4 1 0 0.107287 1.229311 2.245727 5 6 0 -0.025470 -0.724288 1.272231 6 1 0 -0.107287 -1.229311 2.245727 7 6 0 0.025470 -1.408357 0.117889 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 0.476304 1.262782 -1.954385 14 1 0 -1.236442 0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000358 Ang= 0.04 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874279E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-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 0.000001589 0.000006237 -0.000003847 2 1 -0.000003067 -0.000003258 0.000003411 3 6 0.000004424 0.000009111 0.000005977 4 1 -0.000002378 -0.000001232 -0.000000610 5 6 -0.000010792 -0.000004071 -0.000002292 6 1 0.000001307 0.000002080 0.000001230 7 6 -0.000002732 -0.000005332 0.000004508 8 1 0.000000555 0.000005245 -0.000001958 9 6 0.000003393 -0.000010122 0.000010696 10 1 -0.000008343 -0.000000600 -0.000004094 11 1 0.000004364 -0.000001544 -0.000009640 12 6 0.000001924 0.000005914 -0.000013772 13 1 0.000007022 -0.000007465 0.000003051 14 1 0.000002735 0.000005038 0.000007340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013772 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 Swapping 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=-1.76544639D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 4.23D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R4 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R5 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R6 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R7 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R8 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R9 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R10 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R11 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R12 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R13 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R14 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 A1 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A2 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A3 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A4 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A5 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A6 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A7 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A8 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A9 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A10 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A11 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A12 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A13 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A14 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A15 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A16 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A17 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A18 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A21 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A22 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A23 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D2 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D3 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D4 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D5 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D6 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D7 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D8 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D9 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D10 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D11 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D12 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D13 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D14 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D15 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D16 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D17 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D18 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D19 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D20 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D21 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D22 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D23 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D24 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D25 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D26 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D27 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D28 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D29 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D30 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D31 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D32 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D33 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4495 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6608 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.7937 -DE/DX = 0.0 ! ! A3 A(3,1,12) 122.5156 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9957 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4872 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.4872 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.5171 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9957 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.6608 -DE/DX = 0.0 ! ! A11 A(5,7,9) 122.5156 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.7937 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.6697 -DE/DX = 0.0 ! ! A14 A(7,9,11) 109.3598 -DE/DX = 0.0 ! ! A15 A(7,9,12) 114.6138 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6883 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3521 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8639 -DE/DX = 0.0 ! ! A19 A(1,12,9) 114.6138 -DE/DX = 0.0 ! ! A20 A(1,12,13) 109.3598 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.6697 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8639 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3521 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4656 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.5841 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -178.3906 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.6591 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 163.8941 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 41.3519 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -74.2032 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -18.0674 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -140.6097 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) 103.8353 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -172.5227 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 7.4298 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 7.5248 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -172.5227 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.5841 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.6591 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.4656 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -178.3906 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 103.8353 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -140.6097 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -18.0674 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -74.2032 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 41.3519 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 163.8941 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 24.9734 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 147.7835 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -96.0081 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -96.0081 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.8021 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 143.0105 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 147.7835 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -89.4063 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037482 2.906698 1.039691 2 1 0 0.559253 3.816901 0.878258 3 6 0 0.377478 1.705670 0.605651 4 1 0 1.326000 1.577647 0.064029 5 6 0 -0.424388 0.521115 0.839754 6 1 0 0.017449 -0.451044 0.576838 7 6 0 -1.658074 0.624649 1.359709 8 1 0 -2.285495 -0.261271 1.538900 9 6 0 -2.278670 1.931807 1.686075 10 1 0 -3.033413 2.161929 0.882690 11 1 0 -2.849864 1.842731 2.649361 12 6 0 -1.297363 3.087550 1.801472 13 1 0 -1.805338 4.030566 1.462653 14 1 0 -1.023964 3.238313 2.883389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100283 0.000000 3 C 1.342778 2.136505 0.000000 4 H 2.139481 2.503024 1.099744 0.000000 5 C 2.425011 3.439657 1.449471 2.186748 0.000000 6 H 3.389939 4.312744 2.186748 2.467968 1.099744 7 C 2.817175 3.916478 2.425011 3.389939 1.342778 8 H 3.916478 5.016027 3.439657 4.312744 2.136505 9 C 2.528072 3.501421 2.876382 3.968640 2.478845 10 H 3.091105 3.955527 3.452405 4.473932 3.082389 11 H 3.410653 4.319286 3.822470 4.918541 3.302163 12 C 1.483346 2.198021 2.478845 3.490064 2.876382 13 H 2.137122 2.445089 3.302163 4.216425 3.822470 14 H 2.117152 2.619521 3.082389 4.028515 3.452405 6 7 8 9 10 6 H 0.000000 7 C 2.139481 0.000000 8 H 2.503024 1.100283 0.000000 9 C 3.490064 1.483346 2.198021 0.000000 10 H 4.028515 2.117152 2.619521 1.126064 0.000000 11 H 4.216425 2.137122 2.445089 1.123440 1.804634 12 C 3.968640 2.528072 3.501421 1.520533 2.171360 13 H 4.918541 3.410653 4.319286 2.163042 2.310050 14 H 4.473932 3.091105 3.955527 2.171360 3.033032 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699247 1.123440 0.000000 14 H 2.310050 1.126064 1.804634 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 -0.025470 1.408357 0.117889 2 1 0 0.004988 2.508008 0.096402 3 6 0 0.025470 0.724288 1.272231 4 1 0 0.107287 1.229311 2.245727 5 6 0 -0.025470 -0.724288 1.272231 6 1 0 -0.107287 -1.229311 2.245727 7 6 0 0.025470 -1.408357 0.117889 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 0.476304 1.262782 -1.954385 14 1 0 -1.236442 0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** 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 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.154915 2 H 0.122766 3 C -0.140047 4 H 0.127273 5 C -0.140047 6 H 0.127273 7 C -0.154915 8 H 0.122766 9 C -0.129151 10 H 0.087821 11 H 0.086253 12 C -0.129151 13 H 0.086253 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 3 C -0.012773 5 C -0.012773 7 C -0.032150 9 C 0.044923 12 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234756D+02 E-N=-2.214851797358D+02 KE=-2.018625442998D+01 Symmetry A KE=-1.162023761363D+01 Symmetry B KE=-8.566016816352D+00 1\1\GINC-CX1-29-15-1\FOpt\RAM1\ZDO\C6H8\SCAN-USER-1\28-Jan-2015\0\\# o pt am1 geom=connectivity integral=grid=ultrafine\\cyclohexa-1,3-diene optimisation\\0,1\C,-0.0374821863,2.9066984669,1.0396914596\H,0.559252 5156,3.8169010026,0.8782576128\C,0.3774779823,1.7056701571,0.605650651 2\H,1.3259999013,1.5776468056,0.0640293156\C,-0.4243882215,0.521114856 1,0.8397539292\H,0.017448729,-0.4510439594,0.5768379212\C,-1.658073564 ,0.6246492968,1.3597091782\H,-2.2854952531,-0.2612708203,1.5389001867\ C,-2.2786697282,1.9318072123,1.6860748466\H,-3.0334128954,2.1619289634 ,0.8826897435\H,-2.8498643601,1.8427311756,2.649360589\C,-1.2973627733 ,3.0875498937,1.8014720268\H,-1.8053380738,4.0305662623,1.4626527654\H ,-1.0239637211,3.2383126919,2.8833890428\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=0.0277113\RMSD=3.353e-09\RMSF=5.620e-06\Dipole=-0.1211786,0. 0958878,0.0701205\PG=C02 [X(C6H8)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Jan 28 17:56:01 2015.