Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81919/Gau-9655.inp" -scrdir="/home/scan-user-1/run/81919/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9656. 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 31-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5536108.cx1b/rwf --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; -------------- cyclohexadiene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15929 1.085 0.51592 C 0.29428 3.40728 -0.44835 C -1.0132 3.51169 -0.10604 C -1.73808 2.31067 0.53349 H -1.62915 0.2583 1.00654 H 0.78954 4.21606 -0.94381 H -1.53781 4.43 -0.2685 H -2.70165 2.44174 0.97987 C 1.06667 2.12682 -0.08762 H 1.91603 2.01341 -0.72842 H 1.3915 2.21048 0.92844 C 0.16332 0.88817 -0.2445 H 0.68533 0.03457 0.13466 H -0.06763 0.73832 -1.27848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3556 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.5383 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.5383 estimate D2E/DX2 ! ! R7 R(3,4) 1.5417 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 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(4,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(4,1,12) 119.2886 estimate D2E/DX2 ! ! A3 A(5,1,12) 120.3553 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.3409 estimate D2E/DX2 ! ! A5 A(3,2,9) 119.2886 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.3553 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0436 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0688 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.8834 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0436 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0688 estimate D2E/DX2 ! ! A13 A(2,9,10) 110.2656 estimate D2E/DX2 ! ! A14 A(2,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(2,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6117 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.722 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(5,1,4,3) 176.4621 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -4.2843 estimate D2E/DX2 ! ! D3 D(12,1,4,3) -4.9542 estimate D2E/DX2 ! ! D4 D(12,1,4,8) 174.2995 estimate D2E/DX2 ! ! D5 D(4,1,12,9) 37.3331 estimate D2E/DX2 ! ! D6 D(4,1,12,13) 157.4415 estimate D2E/DX2 ! ! D7 D(4,1,12,14) -82.7473 estimate D2E/DX2 ! ! D8 D(5,1,12,9) -144.0834 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -23.975 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 95.8362 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 176.4621 estimate D2E/DX2 ! ! D12 D(6,2,3,7) -4.2843 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -4.9542 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 174.2995 estimate D2E/DX2 ! ! D15 D(3,2,9,10) 157.4415 estimate D2E/DX2 ! ! D16 D(3,2,9,11) -82.7473 estimate D2E/DX2 ! ! D17 D(3,2,9,12) 37.3331 estimate D2E/DX2 ! ! D18 D(6,2,9,10) -23.975 estimate D2E/DX2 ! ! D19 D(6,2,9,11) 95.8362 estimate D2E/DX2 ! ! D20 D(6,2,9,12) -144.0834 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -12.8327 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 167.9138 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 167.9138 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -11.3396 estimate D2E/DX2 ! ! D25 D(2,9,12,1) -51.5413 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -172.6366 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 67.5379 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -172.6366 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 66.2681 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -53.5574 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 67.5379 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -53.5574 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -173.3829 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 -1.159292 1.085001 0.515921 2 6 0 0.294275 3.407275 -0.448346 3 6 0 -1.013201 3.511694 -0.106036 4 6 0 -1.738083 2.310671 0.533485 5 1 0 -1.629152 0.258303 1.006536 6 1 0 0.789537 4.216061 -0.943807 7 1 0 -1.537808 4.430005 -0.268501 8 1 0 -2.701650 2.441736 0.979873 9 6 0 1.066673 2.126824 -0.087621 10 1 0 1.916034 2.013411 -0.728421 11 1 0 1.391499 2.210476 0.928445 12 6 0 0.163315 0.888173 -0.244502 13 1 0 0.685330 0.034569 0.134657 14 1 0 -0.067631 0.738322 -1.278479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904416 0.000000 3 C 2.509386 1.355572 0.000000 4 C 1.355572 2.509386 1.541719 0.000000 5 H 1.070000 3.966394 3.493103 2.108994 0.000000 6 H 3.966394 1.070000 2.108994 3.493103 5.031674 7 H 3.456536 2.105908 1.070000 2.274833 4.363159 8 H 2.105908 3.456536 2.274833 1.070000 2.432764 9 C 2.530727 1.538270 2.498816 2.878581 3.457748 10 H 3.444991 2.156710 3.348527 3.877285 4.319585 11 H 2.818405 2.128798 2.923338 3.155997 3.597417 12 C 1.538270 2.530727 2.878581 2.498816 2.274812 13 H 2.156710 3.444991 3.877285 3.348527 2.483355 14 H 2.128798 2.818405 3.155997 2.923338 2.808925 6 7 8 9 10 6 H 0.000000 7 H 2.432764 0.000000 8 H 4.363159 2.620339 0.000000 9 C 2.274812 3.481476 3.929245 0.000000 10 H 2.483355 4.240338 4.942138 1.070000 0.000000 11 H 2.808925 3.865207 4.099999 1.070000 1.749050 12 C 3.457748 3.929245 3.481476 1.541079 2.138308 13 H 4.319585 4.942138 4.240338 2.138308 2.485025 14 H 3.597417 4.099999 3.865207 2.152377 2.421434 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 2.421434 1.070000 0.000000 14 H 3.027674 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 0.045588 1.451492 0.100160 2 6 0 -0.045588 -1.451492 0.100160 3 6 0 0.045588 -0.769511 1.268134 4 6 0 -0.045588 0.769511 1.268134 5 1 0 -0.073076 2.514775 0.084431 6 1 0 0.073076 -2.514775 0.084431 7 1 0 0.168618 -1.299274 2.189608 8 1 0 -0.168618 1.299274 2.189608 9 6 0 -0.353965 -0.684427 -1.197064 10 1 0 -0.018506 -1.242375 -2.046218 11 1 0 -1.413013 -0.543227 -1.255195 12 6 0 0.353965 0.684427 -1.197064 13 1 0 0.018506 1.242375 -2.046218 14 1 0 1.413013 0.543227 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 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 131.3698811162 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=893464. 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) = 0.510118667125E-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 C 0.000000 4.166491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140273 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 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 0.916084 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.908560 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 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 C -0.166491 3 C -0.140273 4 C -0.140273 5 H 0.127839 6 H 0.127839 7 H 0.127896 8 H 0.127896 9 C -0.124327 10 H 0.083916 11 H 0.091440 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 2 C -0.038652 3 C -0.012377 4 C -0.012377 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= 1.313698811162D+02 E-N=-2.207552435109D+02 KE=-2.017325240667D+01 Symmetry A KE=-1.155693154494D+01 Symmetry B KE=-8.616320861726D+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 0.027407273 0.039013774 -0.026720829 2 6 -0.020893380 -0.043607003 0.025478067 3 6 0.002177134 -0.065574644 0.022502140 4 6 0.055364327 0.024999667 -0.033480266 5 1 -0.003808653 -0.018137931 0.004557386 6 1 0.014387109 0.010678603 -0.006575611 7 1 -0.015869269 0.011265178 -0.001209802 8 1 -0.014884007 0.010420289 0.007077108 9 6 -0.059952057 0.020030382 -0.026903535 10 1 0.027679616 -0.002083539 -0.021167278 11 1 0.011065606 0.003490318 0.034050262 12 6 -0.029957080 0.043368447 0.044056971 13 1 0.015599809 -0.028434659 0.012910155 14 1 -0.008316428 -0.005428882 -0.034574767 ------------------------------------------------------------------- Cartesian Forces: Max 0.065574644 RMS 0.027407585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541786 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 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474619D-02 EMin= 4.85562562D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082087 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 1.80D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R2 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R3 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R4 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R5 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R6 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R7 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R8 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R9 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R10 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R11 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 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 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A3 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A4 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A5 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A6 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A7 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A8 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A9 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A10 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A11 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A12 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A13 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A14 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 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 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A18 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 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 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D2 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D3 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D4 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D5 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D6 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D7 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D8 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D9 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D10 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D11 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D12 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D13 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D14 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D15 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D16 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D17 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D18 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D19 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D20 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D21 -0.22397 -0.00270 0.00000 -0.01604 -0.01598 -0.23996 D22 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D23 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D24 -0.19791 -0.00136 0.00000 -0.01370 -0.01367 -0.21158 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 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D29 1.15660 0.00178 0.00000 0.01429 0.01439 1.17099 D30 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D31 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D32 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D33 -3.02610 -0.00154 0.00000 -0.00489 -0.00493 -3.03103 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.128353 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 -1.128159 1.122422 0.493491 2 6 0 0.274912 3.361555 -0.428162 3 6 0 -1.018471 3.459406 -0.093434 4 6 0 -1.694738 2.336111 0.513619 5 1 0 -1.594433 0.267254 0.981218 6 1 0 0.798162 4.176546 -0.926759 7 1 0 -1.587326 4.374571 -0.251987 8 1 0 -2.669842 2.509657 0.966738 9 6 0 1.042622 2.132583 -0.087484 10 1 0 1.922243 2.030356 -0.753234 11 1 0 1.380099 2.225187 0.964934 12 6 0 0.150671 0.908289 -0.237639 13 1 0 0.677810 0.018549 0.159721 14 1 0 -0.093705 0.750035 -1.307819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798530 0.000000 3 C 2.412054 1.339573 0.000000 4 C 1.339573 2.412054 1.444867 0.000000 5 H 1.089313 3.880142 3.417081 2.123412 0.000000 6 H 3.880142 1.089313 2.123412 3.417081 4.964621 7 H 3.367944 2.127244 1.089157 2.180140 4.288461 8 H 2.127244 3.367944 2.180140 1.089157 2.486983 9 C 2.463788 1.488560 2.451244 2.809962 3.402299 10 H 3.418131 2.142770 3.335464 3.844600 4.299287 11 H 2.780235 2.110328 2.897685 3.109760 3.561125 12 C 1.488560 2.463788 2.809962 2.451244 2.223045 13 H 2.142770 3.418131 3.844600 3.335464 2.428951 14 H 2.110328 2.780235 3.109760 2.897685 2.779381 6 7 8 9 10 6 H 0.000000 7 H 2.486983 0.000000 8 H 4.288461 2.476900 0.000000 9 C 2.223045 3.459797 3.877622 0.000000 10 H 2.428951 4.250138 4.926994 1.107884 0.000000 11 H 2.779381 3.860875 4.059919 1.109076 1.812176 12 C 3.402299 3.877622 3.459797 1.522176 2.159477 13 H 4.299287 4.926994 4.250138 2.159477 2.535639 14 H 3.561125 4.059919 3.860875 2.166078 2.451699 11 12 13 14 11 H 0.000000 12 C 2.166078 0.000000 13 H 2.451699 1.107884 0.000000 14 H 3.084408 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 6 0 -0.047328 -1.398464 0.094723 3 6 0 0.047328 -0.720882 1.246408 4 6 0 -0.047328 0.720882 1.246408 5 1 0 -0.064171 2.481481 0.059443 6 1 0 0.064171 -2.481481 0.059443 7 1 0 0.182160 -1.224980 2.202424 8 1 0 -0.182160 1.224980 2.202424 9 6 0 -0.347161 -0.677299 -1.172492 10 1 0 -0.000835 -1.267819 -2.043556 11 1 0 -1.445784 -0.536752 -1.230140 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): 5.2120183 5.1381493 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 132.6018554522 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 -0.000164 Ang= -0.02 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=893464. 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) = 0.315725863748E-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 0.001168973 -0.002996793 -0.001980436 2 6 0.003604003 -0.000368840 0.001069818 3 6 -0.001657479 0.002815139 0.000073603 4 6 -0.003111085 0.000547382 0.000836174 5 1 -0.002012739 -0.006725498 0.000621591 6 1 0.005417883 0.004324383 -0.001271246 7 1 -0.004971314 0.005633350 -0.002269869 8 1 -0.006127311 0.002192772 0.004387335 9 6 -0.008737306 0.000980040 -0.011975169 10 1 0.007562082 -0.000853158 -0.003209786 11 1 0.005597295 -0.000324176 0.008188175 12 6 -0.000578751 0.005589115 0.013752545 13 1 0.003882769 -0.007217102 0.001026265 14 1 -0.000037019 -0.003596615 -0.009249000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013752545 RMS 0.004993425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530153 RMS 0.003798461 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=-4.64708974D-03 EMin= 4.83274571D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604803 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R2 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R3 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R4 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R5 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R6 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R7 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R8 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R9 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R10 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R11 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 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 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A3 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A4 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A5 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A6 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A7 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A8 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A9 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A10 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A11 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A12 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A13 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A14 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 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 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A18 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 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 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D2 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D3 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D4 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D5 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D6 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D7 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D8 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D9 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D10 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D11 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D12 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D13 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D14 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D15 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D16 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D17 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D18 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D19 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D20 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D21 -0.23996 0.00088 -0.00019 0.01859 0.01850 -0.22146 D22 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D23 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D24 -0.21158 -0.00058 -0.00016 -0.02590 -0.02590 -0.23748 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 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D29 1.17099 -0.00205 0.00017 0.03133 0.03161 1.20260 D30 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D31 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D32 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D33 -3.03103 0.00205 -0.00006 0.11190 0.11142 -2.91961 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.145095 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150551 1.117058 0.482083 2 6 0 0.275873 3.382030 -0.412665 3 6 0 -1.027651 3.478517 -0.078294 4 6 0 -1.718871 2.340489 0.504834 5 1 0 -1.631371 0.237993 0.936980 6 1 0 0.824844 4.213039 -0.880564 7 1 0 -1.609888 4.400494 -0.237432 8 1 0 -2.704162 2.523845 0.963035 9 6 0 1.045609 2.137761 -0.122223 10 1 0 1.913879 2.028519 -0.826223 11 1 0 1.454684 2.227813 0.923491 12 6 0 0.155462 0.897627 -0.204384 13 1 0 0.695116 0.014081 0.231003 14 1 0 -0.063127 0.673254 -1.286440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822296 0.000000 3 C 2.430147 1.349181 0.000000 4 C 1.349181 2.430147 1.453592 0.000000 5 H 1.100398 3.917153 3.449095 2.148231 0.000000 6 H 3.917153 1.100398 2.148231 3.449095 5.013725 7 H 3.392586 2.150366 1.101983 2.192363 4.325057 8 H 2.150366 3.392586 2.192363 1.101983 2.525209 9 C 2.496024 1.491662 2.469406 2.841944 3.449238 10 H 3.454440 2.164736 3.363702 3.881483 4.345534 11 H 2.866333 2.122999 2.954627 3.203033 3.671961 12 C 1.491662 2.496024 2.841944 2.469406 2.220495 13 H 2.164736 3.454440 3.881483 3.363702 2.441532 14 H 2.122999 2.866333 3.203033 2.954627 2.755438 6 7 8 9 10 6 H 0.000000 7 H 2.525209 0.000000 8 H 4.325057 2.482009 0.000000 9 C 2.220495 3.490688 3.922707 0.000000 10 H 2.441532 4.288342 4.977258 1.123140 0.000000 11 H 2.755438 3.931906 4.169557 1.126486 1.819911 12 C 3.449238 3.922707 3.490688 1.528739 2.181200 13 H 4.345534 4.977258 4.288342 2.181200 2.580906 14 H 3.671961 4.169557 3.931906 2.174736 2.440716 11 12 13 14 11 H 0.000000 12 C 2.174736 0.000000 13 H 2.440716 1.123140 0.000000 14 H 3.099065 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 6 0 -0.043850 -1.410466 0.101383 3 6 0 0.043850 -0.725472 1.260426 4 6 0 -0.043850 0.725472 1.260426 5 1 0 -0.045003 2.506459 0.059184 6 1 0 0.045003 -2.506459 0.059184 7 1 0 0.190132 -1.226353 2.231037 8 1 0 -0.190132 1.226353 2.231037 9 6 0 -0.306181 -0.700367 -1.183917 10 1 0 0.089962 -1.287313 -2.055701 11 1 0 -1.423072 -0.613119 -1.301866 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): 5.1328573 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 131.8681052468 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=893464. 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) = 0.292678676018E-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 0.000006701 0.005139774 -0.000908000 2 6 -0.004498463 -0.001972438 0.001764966 3 6 0.004584552 -0.000932384 -0.002185363 4 6 0.002795281 -0.004271456 0.000777392 5 1 0.000288509 0.001013612 -0.001890272 6 1 -0.000374051 -0.000953292 0.001906592 7 1 0.001304486 -0.001692497 0.000044610 8 1 0.001941973 -0.000596722 -0.000663990 9 6 -0.005211331 -0.001520301 -0.001843822 10 1 -0.002364268 0.000251717 0.001290472 11 1 0.001299362 -0.000462781 -0.001631986 12 6 0.000272026 0.005003219 0.002786174 13 1 -0.001271518 0.002312034 -0.000596814 14 1 0.001226742 -0.001318484 0.001150040 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211331 RMS 0.002266845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524737 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=-1.45086214D-03 EMin= 3.87942182D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891835 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 7.96D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R2 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R3 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R4 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R5 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R6 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R7 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R8 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R9 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R10 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R11 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 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 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A3 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A4 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A5 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A6 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A7 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A8 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A9 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A10 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A11 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A12 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A13 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A14 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 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 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A18 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 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 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D2 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D3 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D4 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D5 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D6 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D7 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D8 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D9 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D10 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D11 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D12 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D13 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D14 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D15 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D16 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D17 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D18 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D19 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D20 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D21 -0.22146 -0.00015 0.00010 0.01659 0.01673 -0.20472 D22 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D23 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D24 -0.23748 0.00013 -0.00014 0.03201 0.03184 -0.20564 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 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D29 1.20260 0.00011 0.00018 0.08348 0.08385 1.28645 D30 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D31 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D32 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D33 -2.91961 0.00104 0.00062 0.12848 0.12888 -2.79073 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.161221 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160604 1.122400 0.468848 2 6 0 0.271197 3.387075 -0.396620 3 6 0 -1.027270 3.482495 -0.065532 4 6 0 -1.725588 2.340979 0.493281 5 1 0 -1.663040 0.234401 0.880554 6 1 0 0.832555 4.233525 -0.819568 7 1 0 -1.601846 4.412298 -0.202828 8 1 0 -2.721180 2.518370 0.930144 9 6 0 1.036853 2.139185 -0.150727 10 1 0 1.862081 2.024636 -0.902974 11 1 0 1.522809 2.226863 0.863990 12 6 0 0.158582 0.900177 -0.174805 13 1 0 0.702030 0.049613 0.316318 14 1 0 -0.026732 0.600503 -1.246879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815642 0.000000 3 C 2.423507 1.343406 0.000000 4 C 1.343406 2.423507 1.450165 0.000000 5 H 1.100221 3.913029 3.442296 2.142794 0.000000 6 H 3.913029 1.100221 2.142794 3.442296 5.011128 7 H 3.386631 2.144044 1.101599 2.188662 4.316513 8 H 2.144044 3.386631 2.188662 1.101599 2.517665 9 C 2.499309 1.484561 2.464213 2.843686 3.461383 10 H 3.439847 2.154889 3.342904 3.862767 4.337326 11 H 2.928597 2.121735 2.990573 3.271473 3.757635 12 C 1.484561 2.499309 2.843686 2.464213 2.208019 13 H 2.154889 3.439847 3.862767 3.342904 2.438456 14 H 2.121735 2.928597 3.271473 2.990573 2.708784 6 7 8 9 10 6 H 0.000000 7 H 2.517665 0.000000 8 H 4.316513 2.474570 0.000000 9 C 2.208019 3.483173 3.928725 0.000000 10 H 2.438456 4.264964 4.960885 1.122496 0.000000 11 H 2.708784 3.959507 4.254504 1.128490 1.810569 12 C 3.461383 3.928725 3.483173 1.518908 2.167152 13 H 4.337326 4.960885 4.264964 2.167152 2.594823 14 H 3.757635 4.254504 3.959507 2.168019 2.390406 11 12 13 14 11 H 0.000000 12 C 2.168019 0.000000 13 H 2.390406 1.122496 0.000000 14 H 3.082514 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 6 0 -0.040325 -1.407243 0.106746 3 6 0 0.040325 -0.723960 1.260591 4 6 0 -0.040325 0.723960 1.260591 5 1 0 -0.013810 2.505526 0.070261 6 1 0 0.013810 -2.505526 0.070261 7 1 0 0.168751 -1.225723 2.232837 8 1 0 -0.168751 1.225723 2.232837 9 6 0 -0.268271 -0.710494 -1.184185 10 1 0 0.194684 -1.282721 -2.031667 11 1 0 -1.380993 -0.684347 -1.370342 12 6 0 0.268271 0.710494 -1.184185 13 1 0 -0.194684 1.282721 -2.031667 14 1 0 1.380993 0.684347 -1.370342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 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 131.9848767131 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=893464. 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) = 0.283157338401E-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 -0.000984601 -0.001374131 -0.000046555 2 6 0.000975786 0.001380347 0.000048237 3 6 -0.000993483 0.002648272 -0.000492348 4 6 -0.002614906 -0.000103840 0.001180779 5 1 0.000158370 0.000690873 -0.000428931 6 1 -0.000480430 -0.000463774 0.000490375 7 1 0.000821666 -0.001149921 -0.000002046 8 1 0.001307816 -0.000351669 -0.000404230 9 6 0.002092580 -0.000675455 0.001094110 10 1 -0.001004397 0.000450465 0.000084981 11 1 0.000174265 0.000163959 -0.001610363 12 6 0.000985264 -0.001494866 -0.001681321 13 1 -0.000740816 0.000780161 0.000247982 14 1 0.000302886 -0.000500419 0.001519329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648272 RMS 0.001062076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610849 RMS 0.000561811 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=-5.04558064D-04 EMin= 2.47155668D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613167 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054898 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054898 ClnCor: largest displacement from symmetrization is 5.04D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R2 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R3 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R4 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R5 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R6 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R7 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R8 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R9 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R10 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R11 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 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 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A3 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A4 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A5 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A6 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A7 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A8 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A9 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A10 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A11 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A12 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A13 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A14 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 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 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A18 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 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 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D2 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D3 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D4 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D5 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D6 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D7 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D8 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D9 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D10 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D11 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D12 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D13 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D14 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D15 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D16 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D17 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D18 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D19 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D20 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D21 -0.20472 0.00016 0.00796 0.02403 0.03213 -0.17259 D22 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D23 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D24 -0.20564 -0.00013 0.01515 0.00165 0.01675 -0.18890 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 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D29 1.28645 0.00052 0.03990 0.08339 0.12357 1.41002 D30 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D31 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D32 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D33 -2.79073 0.00017 0.06133 0.07972 0.14073 -2.65000 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.184781 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176174 1.123371 0.445938 2 6 0 0.271269 3.397032 -0.370754 3 6 0 -1.026817 3.492107 -0.042830 4 6 0 -1.739937 2.341167 0.473231 5 1 0 -1.696253 0.233233 0.826491 6 1 0 0.836980 4.254992 -0.760013 7 1 0 -1.591913 4.427568 -0.158230 8 1 0 -2.743299 2.511692 0.887870 9 6 0 1.036570 2.139808 -0.179015 10 1 0 1.803663 2.029072 -0.989553 11 1 0 1.603241 2.226813 0.791434 12 6 0 0.164961 0.895256 -0.147680 13 1 0 0.701728 0.086583 0.414100 14 1 0 0.015825 0.513828 -1.197789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816313 0.000000 3 C 2.423244 1.342237 0.000000 4 C 1.342237 2.423244 1.448973 0.000000 5 H 1.098930 3.913331 3.438622 2.137776 0.000000 6 H 3.913331 1.098930 2.137776 3.438622 5.010869 7 H 3.384609 2.139771 1.098972 2.184886 4.309642 8 H 2.139771 3.384609 2.184886 1.098972 2.508276 9 C 2.513951 1.484272 2.470794 2.859189 3.480573 10 H 3.429339 2.145335 3.323909 3.846329 4.332720 11 H 3.010333 2.119963 3.035486 3.360234 3.855159 12 C 1.484272 2.513951 2.859189 2.470794 2.202589 13 H 2.145335 3.429339 3.846329 3.323909 2.437598 14 H 2.119963 3.010333 3.360234 3.035486 2.666018 6 7 8 9 10 6 H 0.000000 7 H 2.508276 0.000000 8 H 4.309642 2.467914 0.000000 9 C 2.202589 3.484710 3.945117 0.000000 10 H 2.437598 4.239554 4.942925 1.121457 0.000000 11 H 2.666018 3.994271 4.356933 1.127146 1.803105 12 C 3.480573 3.945117 3.484710 1.519735 2.163247 13 H 4.332720 4.942925 4.239554 2.163247 2.637757 14 H 3.855159 4.356933 3.994271 2.173392 2.352805 11 12 13 14 11 H 0.000000 12 C 2.173392 0.000000 13 H 2.352805 1.121457 0.000000 14 H 3.067771 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 6 0 -0.033900 -1.407748 0.113063 3 6 0 0.033900 -0.723693 1.265917 4 6 0 -0.033900 0.723693 1.265917 5 1 0 -0.010623 2.505412 0.084808 6 1 0 0.010623 -2.505412 0.084808 7 1 0 0.149479 -1.224870 2.237103 8 1 0 -0.149479 1.224870 2.237103 9 6 0 -0.225342 -0.725686 -1.191239 10 1 0 0.322186 -1.278920 -1.998587 11 1 0 -1.321121 -0.779386 -1.449776 12 6 0 0.225342 0.725686 -1.191239 13 1 0 -0.322186 1.278920 -1.998587 14 1 0 1.321121 0.779386 -1.449776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 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 131.8831910172 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=893464. 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) = 0.278685699572E-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 0.000633111 -0.001102682 -0.000365893 2 6 0.001297564 -0.000258721 -0.000002453 3 6 -0.000843009 0.001121491 -0.000764525 4 6 -0.001097437 0.000246801 0.001134735 5 1 -0.000297108 -0.000435295 0.000071640 6 1 0.000292113 0.000438818 -0.000070687 7 1 -0.000101521 0.000621828 0.000139177 8 1 -0.000637319 -0.000100840 0.000001783 9 6 0.000676665 -0.000096034 0.000584590 10 1 0.000079165 0.000087647 -0.000859015 11 1 -0.000432699 -0.000161554 -0.000432711 12 6 0.000148635 -0.000485920 -0.000742046 13 1 0.000157202 -0.000254320 0.000813919 14 1 0.000124638 0.000378781 0.000491485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297564 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867539 RMS 0.000461381 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=-2.81621970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108616 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 3.24D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R2 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R3 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R4 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R5 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R6 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R7 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R8 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R9 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R10 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R11 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 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 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A3 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A4 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A5 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A6 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A7 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A8 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A9 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A10 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A11 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A12 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A13 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A14 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 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 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A18 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 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 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D2 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D3 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D4 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D5 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D6 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D7 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D8 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D9 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D10 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D11 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D12 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D13 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D14 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D15 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D16 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D17 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D18 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D19 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D20 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D21 -0.17259 0.00005 0.01555 0.00465 0.02029 -0.15230 D22 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D23 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D24 -0.18890 0.00026 0.00810 0.04193 0.05001 -0.13889 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 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D29 1.41002 0.00027 0.05980 0.02767 0.08767 1.49768 D30 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D31 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D32 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D33 -2.65000 -0.00003 0.06810 0.02331 0.09115 -2.55884 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.136090 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183566 1.123252 0.434076 2 6 0 0.272082 3.401790 -0.357636 3 6 0 -1.026993 3.498879 -0.030323 4 6 0 -1.749331 2.341142 0.462549 5 1 0 -1.716733 0.228525 0.787023 6 1 0 0.844902 4.268556 -0.718148 7 1 0 -1.581550 4.444330 -0.115545 8 1 0 -2.766181 2.503759 0.847574 9 6 0 1.035283 2.139279 -0.201704 10 1 0 1.758558 2.028854 -1.053416 11 1 0 1.652637 2.225363 0.736144 12 6 0 0.170701 0.892645 -0.125840 13 1 0 0.704102 0.116933 0.486116 14 1 0 0.045936 0.459214 -1.157667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817348 0.000000 3 C 2.425651 1.343188 0.000000 4 C 1.343188 2.425651 1.450879 0.000000 5 H 1.099716 3.916023 3.440787 2.137638 0.000000 6 H 3.916023 1.099716 2.137638 3.440787 5.014914 7 H 3.389695 2.140432 1.099397 2.187635 4.313458 8 H 2.140432 3.389695 2.187635 1.099397 2.506332 9 C 2.521868 1.483484 2.476059 2.869853 3.493158 10 H 3.418895 2.139784 3.311644 3.834183 4.325049 11 H 3.057767 2.118081 3.064267 3.414915 3.916964 12 C 1.483484 2.521868 2.869853 2.476059 2.199268 13 H 2.139784 3.418895 3.834183 3.311644 2.442015 14 H 2.118081 3.057767 3.414915 3.064267 2.634775 6 7 8 9 10 6 H 0.000000 7 H 2.506332 0.000000 8 H 4.313458 2.469163 0.000000 9 C 2.199268 3.488338 3.960425 0.000000 10 H 2.442015 4.227346 4.930777 1.122824 0.000000 11 H 2.634775 4.013621 4.428982 1.126098 1.803431 12 C 3.493158 3.960425 3.488338 1.518997 2.161633 13 H 4.325049 4.930777 4.227346 2.161633 2.671606 14 H 3.916964 4.428982 4.013621 2.171472 2.325449 11 12 13 14 11 H 0.000000 12 C 2.171472 0.000000 13 H 2.325449 1.122824 0.000000 14 H 3.047506 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 6 0 -0.029961 -1.408355 0.115491 3 6 0 0.029961 -0.724821 1.270197 4 6 0 -0.029961 0.724821 1.270197 5 1 0 0.002551 2.507456 0.090938 6 1 0 -0.002551 -2.507456 0.090938 7 1 0 0.118534 -1.228878 2.243210 8 1 0 -0.118534 1.228878 2.243210 9 6 0 -0.194585 -0.734149 -1.195642 10 1 0 0.411347 -1.270891 -1.973773 11 1 0 -1.273769 -0.836263 -1.500652 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 131.7840395007 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=893464. 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) = 0.277439219524E-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 -0.000467605 0.000449340 -0.000501449 2 6 -0.000430638 0.000184050 0.000672822 3 6 0.000162966 -0.000606137 0.001030623 4 6 0.000350523 0.000244053 -0.001128590 5 1 -0.000044590 -0.000090714 0.000358441 6 1 -0.000019323 0.000135782 -0.000346247 7 1 -0.000099993 0.000061227 -0.000243320 8 1 -0.000026172 0.000027737 0.000267390 9 6 0.000675922 0.000404722 -0.000381677 10 1 0.000069346 0.000048036 -0.000328032 11 1 -0.000101432 -0.000002451 0.000109645 12 6 -0.000071663 -0.000830811 0.000266393 13 1 0.000058531 -0.000138207 0.000303635 14 1 -0.000055872 0.000113372 -0.000079634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128590 RMS 0.000392985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818365 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=-8.59534202D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257648 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 2.59D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R2 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R3 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R4 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R5 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R6 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R7 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R8 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R9 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R10 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R11 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 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 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A3 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A4 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A5 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A6 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A7 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A8 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A9 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A10 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A11 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A12 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A13 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A14 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 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 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A18 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 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 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D2 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D3 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D4 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D5 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D6 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D7 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D8 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D9 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D10 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D11 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D12 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D13 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D14 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D15 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D16 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D17 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D18 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D19 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D20 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D21 -0.15230 0.00021 0.00573 0.00864 0.01444 -0.13786 D22 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D23 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D24 -0.13889 -0.00029 -0.00428 -0.00227 -0.00658 -0.14547 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 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D29 1.49768 0.00015 0.02024 0.00975 0.03013 1.52781 D30 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D31 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D32 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D33 -2.55884 -0.00012 0.02465 0.00549 0.02997 -2.52887 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.042635 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187221 1.123310 0.426461 2 6 0 0.272811 3.403794 -0.349463 3 6 0 -1.025846 3.501038 -0.021943 4 6 0 -1.753052 2.340798 0.454661 5 1 0 -1.722343 0.228684 0.777781 6 1 0 0.845349 4.272038 -0.707921 7 1 0 -1.578938 4.447759 -0.104929 8 1 0 -2.771181 2.502014 0.837413 9 6 0 1.035348 2.139178 -0.208392 10 1 0 1.744106 2.030335 -1.073054 11 1 0 1.668072 2.222999 0.719134 12 6 0 0.172477 0.891447 -0.119503 13 1 0 0.703231 0.126257 0.508677 14 1 0 0.057036 0.442868 -1.145720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816800 0.000000 3 C 2.425015 1.342847 0.000000 4 C 1.342847 2.425015 1.449875 0.000000 5 H 1.100062 3.915692 3.439908 2.136908 0.000000 6 H 3.915692 1.100062 2.136908 3.439908 5.014883 7 H 3.389362 2.139775 1.099580 2.186947 4.312810 8 H 2.139775 3.389362 2.186947 1.099580 2.504325 9 C 2.524844 1.483447 2.477488 2.873233 3.496768 10 H 3.415247 2.138851 3.307633 3.828892 4.322939 11 H 3.073706 2.117293 3.072422 3.433353 3.933909 12 C 1.483447 2.524844 2.873233 2.477488 2.198799 13 H 2.138851 3.415247 3.828892 3.307633 2.442605 14 H 2.117293 3.073706 3.433353 3.072422 2.629053 6 7 8 9 10 6 H 0.000000 7 H 2.504325 0.000000 8 H 4.312810 2.468881 0.000000 9 C 2.198799 3.489232 3.964218 0.000000 10 H 2.442605 4.221827 4.925463 1.123310 0.000000 11 H 2.629053 4.021406 4.449585 1.125909 1.804118 12 C 3.496768 3.964218 3.489232 1.519632 2.162485 13 H 4.322939 4.925463 4.221827 2.162485 2.685294 14 H 3.933909 4.449585 4.021406 2.170978 2.317657 11 12 13 14 11 H 0.000000 12 C 2.170978 0.000000 13 H 2.317657 1.123310 0.000000 14 H 3.040063 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 6 0 -0.027094 -1.408139 0.116788 3 6 0 0.027094 -0.724431 1.271276 4 6 0 -0.027094 0.724431 1.271276 5 1 0 -0.006892 2.507432 0.093620 6 1 0 0.006892 -2.507432 0.093620 7 1 0 0.116902 -1.228893 2.244174 8 1 0 -0.116902 1.228893 2.244174 9 6 0 -0.182483 -0.737577 -1.197297 10 1 0 0.443861 -1.267158 -1.964800 11 1 0 -1.255213 -0.857284 -1.517597 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 131.7623858190 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=893464. 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) = 0.277180188609E-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 -0.000090712 -0.000002318 0.000007114 2 6 -0.000027224 0.000085480 0.000015387 3 6 -0.000159851 -0.000215912 -0.000211597 4 6 0.000202583 0.000185780 0.000203444 5 1 -0.000062694 -0.000052911 -0.000016536 6 1 0.000033705 0.000073352 0.000022067 7 1 -0.000002210 0.000095022 0.000084320 8 1 -0.000109031 -0.000016581 -0.000063097 9 6 0.000400246 0.000294162 -0.000167934 10 1 -0.000067831 0.000049326 -0.000073624 11 1 0.000060791 0.000007948 0.000137754 12 6 -0.000107007 -0.000500937 0.000111988 13 1 -0.000047668 0.000032118 0.000095660 14 1 -0.000023096 -0.000034529 -0.000144946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500937 RMS 0.000147760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553102 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 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33048553D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912385 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 2.95D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R2 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R3 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R4 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R5 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R6 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R7 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R8 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R9 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R10 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R11 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 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 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A3 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A4 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A5 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A6 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A7 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A8 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A9 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A10 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A11 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A12 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A13 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A14 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 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 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A18 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 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 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D2 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D3 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D4 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D5 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D6 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D7 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D8 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D9 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D10 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D11 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D12 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D13 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D14 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D15 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D16 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D17 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D18 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D19 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D20 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D21 -0.13786 -0.00006 0.00455 -0.00068 0.00389 -0.13396 D22 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D23 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D24 -0.14547 0.00009 0.00725 0.00413 0.01137 -0.13411 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 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D29 1.52781 0.00008 0.01830 0.00190 0.02027 1.54808 D30 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D31 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D32 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D33 -2.52887 -0.00004 0.01965 0.00037 0.01994 -2.50893 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029825 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189006 1.123274 0.423544 2 6 0 0.273028 3.404937 -0.346247 3 6 0 -1.025663 3.501810 -0.019089 4 6 0 -1.754417 2.340859 0.452032 5 1 0 -1.727232 0.228143 0.769333 6 1 0 0.846462 4.275242 -0.698753 7 1 0 -1.576650 4.450447 -0.095082 8 1 0 -2.775408 2.500692 0.827936 9 6 0 1.035488 2.139311 -0.213479 10 1 0 1.733860 2.031009 -1.086823 11 1 0 1.679210 2.222942 0.706623 12 6 0 0.173664 0.890379 -0.114669 13 1 0 0.702921 0.133026 0.524460 14 1 0 0.063588 0.430450 -1.136584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817110 0.000000 3 C 2.424880 1.342764 0.000000 4 C 1.342764 2.424880 1.449429 0.000000 5 H 1.100235 3.916323 3.439580 2.136584 0.000000 6 H 3.916323 1.100235 2.136584 3.439580 5.015794 7 H 3.389591 2.139506 1.099670 2.186617 4.312510 8 H 2.139506 3.389591 2.186617 1.099670 2.503316 9 C 2.527154 1.483503 2.478415 2.875256 3.500159 10 H 3.412966 2.137794 3.304283 3.825200 4.321436 11 H 3.084813 2.117308 3.078718 3.445071 3.948039 12 C 1.483503 2.527154 2.875256 2.478415 2.198505 13 H 2.137794 3.412966 3.825200 3.304283 2.444311 14 H 2.117308 3.084813 3.445071 3.078718 2.623068 6 7 8 9 10 6 H 0.000000 7 H 2.503316 0.000000 8 H 4.312510 2.467899 0.000000 9 C 2.198505 3.489791 3.967124 0.000000 10 H 2.444311 4.218615 4.921423 1.123469 0.000000 11 H 2.623068 4.025561 4.464917 1.126038 1.804515 12 C 3.500159 3.967124 3.489791 1.520637 2.163408 13 H 4.321436 4.921423 4.218615 2.163408 2.694700 14 H 3.948039 4.464917 4.025561 2.171846 2.313887 11 12 13 14 11 H 0.000000 12 C 2.171846 0.000000 13 H 2.313887 1.123469 0.000000 14 H 3.036557 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 6 0 -0.026314 -1.408309 0.117558 3 6 0 0.026314 -0.724236 1.271808 4 6 0 -0.026314 0.724236 1.271808 5 1 0 -0.004640 2.507893 0.095758 6 1 0 0.004640 -2.507893 0.095758 7 1 0 0.110063 -1.229031 2.245174 8 1 0 -0.110063 1.229031 2.245174 9 6 0 -0.175615 -0.739759 -1.198319 10 1 0 0.463380 -1.265161 -1.958465 11 1 0 -1.244145 -0.870214 -1.528751 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 131.7408749379 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=893464. 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) = 0.277123541004E-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 0.000061120 -0.000088705 -0.000046333 2 6 0.000111686 -0.000033147 0.000013364 3 6 0.000036404 0.000088579 0.000071631 4 6 -0.000088207 -0.000052051 -0.000061747 5 1 0.000017247 -0.000003471 0.000008254 6 1 0.000006383 -0.000013191 -0.000012762 7 1 -0.000024021 0.000041223 -0.000030511 8 1 -0.000037621 0.000002244 0.000042272 9 6 -0.000035584 -0.000037635 -0.000133388 10 1 -0.000081953 -0.000013570 0.000029882 11 1 -0.000020799 -0.000033874 0.000026435 12 6 0.000056975 0.000022552 0.000129307 13 1 -0.000019877 0.000085375 -0.000010455 14 1 0.000018248 0.000035673 -0.000025948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133388 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=-2.54798804D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334695 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 9.12D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R2 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R3 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R4 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R5 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R6 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R7 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R8 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R9 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R10 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R11 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 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 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A3 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A4 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A5 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A6 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A7 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A8 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A9 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A10 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A11 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A12 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A13 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A14 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 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 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A18 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 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 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D2 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D3 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D4 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D5 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D6 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D7 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D8 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D9 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D10 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D11 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D12 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D13 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D14 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D15 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D16 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D17 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D18 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D19 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D20 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D21 -0.13396 0.00004 0.00266 0.00031 0.00297 -0.13099 D22 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D23 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D24 -0.13411 -0.00002 0.00108 0.00014 0.00121 -0.13289 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 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D29 1.54808 0.00000 0.00714 0.00033 0.00750 1.55558 D30 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D31 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D32 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D33 -2.50893 0.00001 0.00757 0.00031 0.00784 -2.50109 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010983 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189664 1.123217 0.422159 2 6 0 0.273225 3.405319 -0.344774 3 6 0 -1.025463 3.502400 -0.017494 4 6 0 -1.755295 2.340748 0.450565 5 1 0 -1.728521 0.227780 0.766290 6 1 0 0.847161 4.276020 -0.695597 7 1 0 -1.575832 4.451597 -0.091924 8 1 0 -2.777002 2.500090 0.824927 9 6 0 1.035212 2.139252 -0.215302 10 1 0 1.729548 2.030869 -1.091824 11 1 0 1.683002 2.222383 0.702005 12 6 0 0.174087 0.890333 -0.112875 13 1 0 0.702983 0.136163 0.530272 14 1 0 0.066404 0.426349 -1.133227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817129 0.000000 3 C 2.425029 1.342805 0.000000 4 C 1.342805 2.425029 1.449541 0.000000 5 H 1.100274 3.916402 3.439730 2.136594 0.000000 6 H 3.916402 1.100274 2.136594 3.439730 5.015925 7 H 3.389915 2.139543 1.099738 2.186821 4.312827 8 H 2.139543 3.389915 2.186821 1.099738 2.503227 9 C 2.527599 1.483345 2.478645 2.875919 3.500781 10 H 3.411418 2.137305 3.302979 3.823495 4.319949 11 H 3.088477 2.117205 3.080893 3.449510 3.952350 12 C 1.483345 2.527599 2.875919 2.478645 2.198142 13 H 2.137305 3.411418 3.823495 3.302979 2.444649 14 H 2.117205 3.088477 3.449510 3.080893 2.620944 6 7 8 9 10 6 H 0.000000 7 H 2.503227 0.000000 8 H 4.312827 2.468158 0.000000 9 C 2.198142 3.489945 3.968030 0.000000 10 H 2.444649 4.217258 4.919664 1.123450 0.000000 11 H 2.620944 4.027372 4.470332 1.126053 1.804624 12 C 3.500781 3.968030 3.489945 1.520469 2.163012 13 H 4.319949 4.919664 4.217258 2.163012 2.697210 14 H 3.952350 4.470332 4.027372 2.171453 2.311329 11 12 13 14 11 H 0.000000 12 C 2.171453 0.000000 13 H 2.311329 1.123450 0.000000 14 H 3.034337 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 6 0 -0.025732 -1.408329 0.117705 3 6 0 0.025732 -0.724314 1.272087 4 6 0 -0.025732 0.724314 1.272087 5 1 0 -0.005057 2.507958 0.095984 6 1 0 0.005057 -2.507958 0.095984 7 1 0 0.108489 -1.229301 2.245515 8 1 0 -0.108489 1.229301 2.245515 9 6 0 -0.172706 -0.740357 -1.198549 10 1 0 0.471249 -1.263590 -1.955972 11 1 0 -1.239500 -0.874894 -1.532983 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 131.7368076752 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=893464. 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) = 0.277114658006E-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 -0.000050751 0.000006209 -0.000011402 2 6 -0.000018306 0.000042486 0.000024577 3 6 0.000002530 -0.000022615 -0.000004293 4 6 0.000022634 0.000004870 -0.000000508 5 1 0.000003678 0.000009056 -0.000002332 6 1 -0.000006629 -0.000006976 0.000002895 7 1 0.000000009 -0.000004225 0.000000753 8 1 0.000003700 0.000001609 -0.000001460 9 6 0.000041949 0.000003457 -0.000079373 10 1 -0.000018676 0.000003113 0.000015942 11 1 0.000001835 -0.000004411 0.000013695 12 6 0.000029326 -0.000053716 0.000065775 13 1 -0.000012508 0.000018877 -0.000009993 14 1 0.000001207 0.000002266 -0.000014276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079373 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 0.000030539 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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=-1.74679488D-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 4.02D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R2 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R3 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R4 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R5 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R6 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R7 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R8 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R9 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R10 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R11 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 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 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A3 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A4 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A5 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A6 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A7 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A8 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A9 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A10 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A11 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A12 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A13 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A14 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 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 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A18 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 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 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D2 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D3 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D4 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D5 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D6 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D7 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D8 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D9 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D10 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D11 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D12 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D13 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D14 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D15 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D16 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D17 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D18 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D19 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D20 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D21 -0.13099 0.00000 0.00147 -0.00015 0.00132 -0.12967 D22 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D23 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D24 -0.13289 0.00000 0.00153 0.00003 0.00156 -0.13133 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 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D29 1.55558 0.00000 0.00489 -0.00004 0.00485 1.56043 D30 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D31 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D32 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D33 -2.50109 0.00000 0.00491 0.00018 0.00509 -2.49600 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007283 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190161 1.123205 0.421258 2 6 0 0.273309 3.405622 -0.343794 3 6 0 -1.025375 3.502660 -0.016601 4 6 0 -1.755729 2.340733 0.449739 5 1 0 -1.729613 0.227658 0.764199 6 1 0 0.847461 4.276701 -0.693355 7 1 0 -1.575342 4.452199 -0.089738 8 1 0 -2.777951 2.499811 0.822828 9 6 0 1.035143 2.139231 -0.216597 10 1 0 1.726876 2.030897 -1.095167 11 1 0 1.685635 2.222151 0.698830 12 6 0 0.174407 0.890177 -0.111628 13 1 0 0.702976 0.138024 0.534126 14 1 0 0.068209 0.423453 -1.130898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817175 0.000000 3 C 2.425011 1.342778 0.000000 4 C 1.342778 2.425011 1.449471 0.000000 5 H 1.100283 3.916478 3.439657 2.136505 0.000000 6 H 3.916478 1.100283 2.136505 3.439657 5.016027 7 H 3.389939 2.139481 1.099744 2.186748 4.312744 8 H 2.139481 3.389939 2.186748 1.099744 2.503024 9 C 2.528072 1.483346 2.478845 2.876382 3.501421 10 H 3.410653 2.137122 3.302163 3.822470 4.319286 11 H 3.091105 2.117152 3.082389 3.452405 3.955527 12 C 1.483346 2.528072 2.876382 2.478845 2.198021 13 H 2.137122 3.410653 3.822470 3.302163 2.445089 14 H 2.117152 3.091105 3.452405 3.082389 2.619521 6 7 8 9 10 6 H 0.000000 7 H 2.503024 0.000000 8 H 4.312744 2.467968 0.000000 9 C 2.198021 3.490064 3.968640 0.000000 10 H 2.445089 4.216425 4.918541 1.123440 0.000000 11 H 2.619521 4.028515 4.473932 1.126064 1.804634 12 C 3.501421 3.968640 3.490064 1.520533 2.163042 13 H 4.319286 4.918541 4.216425 2.163042 2.699247 14 H 3.955527 4.473932 4.028515 2.171360 2.310050 11 12 13 14 11 H 0.000000 12 C 2.171360 0.000000 13 H 2.310050 1.123440 0.000000 14 H 3.033032 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 6 0 -0.025470 -1.408357 0.117889 3 6 0 0.025470 -0.724288 1.272231 4 6 0 -0.025470 0.724288 1.272231 5 1 0 -0.004988 2.508008 0.096402 6 1 0 0.004988 -2.508008 0.096402 7 1 0 0.107287 -1.229311 2.245727 8 1 0 -0.107287 1.229311 2.245727 9 6 0 -0.170798 -0.740833 -1.198776 10 1 0 0.476304 -1.262782 -1.954385 11 1 0 -1.236442 -0.878085 -1.535802 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 131.7332234750 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=893464. 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) = 0.277112874281E-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 -0.000001613 -0.000005112 0.000005243 2 6 0.000002906 0.000004200 -0.000005490 3 6 0.000010007 0.000005751 0.000002254 4 6 -0.000002806 -0.000010829 -0.000003628 5 1 0.000003247 0.000002550 -0.000003822 6 1 -0.000000407 -0.000004553 0.000003280 7 1 -0.000000953 -0.000002470 -0.000000733 8 1 0.000002164 0.000001616 0.000000502 9 6 -0.000002651 0.000006410 -0.000013425 10 1 -0.000005781 0.000003569 0.000008258 11 1 0.000007613 0.000002635 0.000004673 12 6 -0.000003361 -0.000002171 0.000014572 13 1 -0.000007094 0.000005510 -0.000005802 14 1 -0.000001271 -0.000007107 -0.000005883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014572 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=-1.76542912D-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 3.39D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R2 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R3 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R4 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R5 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R6 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R7 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R8 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R9 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R10 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R11 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 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 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A3 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A4 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A5 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A6 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A7 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A8 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A9 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A10 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A11 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A12 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A13 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A14 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 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 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A18 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 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 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D2 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D3 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D4 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D5 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D6 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D7 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D8 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D9 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D10 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D11 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D12 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D13 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D14 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D15 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D16 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D17 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D18 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D19 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D20 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D21 -0.12967 0.00000 0.00025 0.00008 0.00033 -0.12934 D22 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D23 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D24 -0.13133 0.00000 0.00026 -0.00006 0.00020 -0.13113 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 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D29 1.56043 0.00000 0.00080 0.00003 0.00083 1.56126 D30 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D31 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D32 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D33 -2.49600 0.00000 0.00080 0.00009 0.00089 -2.49511 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1003 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1003 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -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(4,1,5) 121.6608 -DE/DX = 0.0 ! ! A2 A(4,1,12) 122.5156 -DE/DX = 0.0 ! ! A3 A(5,1,12) 115.7937 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.6608 -DE/DX = 0.0 ! ! A5 A(3,2,9) 122.5156 -DE/DX = 0.0 ! ! A6 A(6,2,9) 115.7937 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5171 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.9957 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.4872 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.5171 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.9957 -DE/DX = 0.0 ! ! A12 A(3,4,8) 117.4872 -DE/DX = 0.0 ! ! A13 A(2,9,10) 109.3598 -DE/DX = 0.0 ! ! A14 A(2,9,11) 107.6697 -DE/DX = 0.0 ! ! A15 A(2,9,12) 114.6138 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6883 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8639 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3521 -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(5,1,4,3) -179.5841 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.4656 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) -1.6591 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 178.3906 -DE/DX = 0.0 ! ! D5 D(4,1,12,9) 18.0674 -DE/DX = 0.0 ! ! D6 D(4,1,12,13) 140.6097 -DE/DX = 0.0 ! ! D7 D(4,1,12,14) -103.8353 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -163.8941 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -41.3519 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 74.2032 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -179.5841 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.4656 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -1.6591 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 178.3906 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 140.6097 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -103.8353 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 18.0674 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -41.3519 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 74.2032 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -163.8941 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -7.4298 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 172.5227 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 172.5227 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -7.5248 -DE/DX = 0.0 ! ! D25 D(2,9,12,1) -24.9734 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -147.7835 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 96.0081 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -147.7835 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 89.4063 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -26.8021 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 96.0081 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -26.8021 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -143.0105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190161 1.123205 0.421258 2 6 0 0.273309 3.405622 -0.343794 3 6 0 -1.025375 3.502660 -0.016601 4 6 0 -1.755729 2.340733 0.449739 5 1 0 -1.729613 0.227658 0.764199 6 1 0 0.847461 4.276701 -0.693355 7 1 0 -1.575342 4.452199 -0.089738 8 1 0 -2.777951 2.499811 0.822828 9 6 0 1.035143 2.139231 -0.216597 10 1 0 1.726876 2.030897 -1.095167 11 1 0 1.685635 2.222151 0.698830 12 6 0 0.174407 0.890177 -0.111628 13 1 0 0.702976 0.138024 0.534126 14 1 0 0.068209 0.423453 -1.130898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817175 0.000000 3 C 2.425011 1.342778 0.000000 4 C 1.342778 2.425011 1.449471 0.000000 5 H 1.100283 3.916478 3.439657 2.136505 0.000000 6 H 3.916478 1.100283 2.136505 3.439657 5.016027 7 H 3.389939 2.139481 1.099744 2.186748 4.312744 8 H 2.139481 3.389939 2.186748 1.099744 2.503024 9 C 2.528072 1.483346 2.478845 2.876382 3.501421 10 H 3.410653 2.137122 3.302163 3.822470 4.319286 11 H 3.091105 2.117152 3.082389 3.452405 3.955527 12 C 1.483346 2.528072 2.876382 2.478845 2.198021 13 H 2.137122 3.410653 3.822470 3.302163 2.445089 14 H 2.117152 3.091105 3.452405 3.082389 2.619521 6 7 8 9 10 6 H 0.000000 7 H 2.503024 0.000000 8 H 4.312744 2.467968 0.000000 9 C 2.198021 3.490064 3.968640 0.000000 10 H 2.445089 4.216425 4.918541 1.123440 0.000000 11 H 2.619521 4.028515 4.473932 1.126064 1.804634 12 C 3.501421 3.968640 3.490064 1.520533 2.163042 13 H 4.319286 4.918541 4.216425 2.163042 2.699247 14 H 3.955527 4.473932 4.028515 2.171360 2.310050 11 12 13 14 11 H 0.000000 12 C 2.171360 0.000000 13 H 2.310050 1.123440 0.000000 14 H 3.033032 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 6 0 -0.025470 -1.408357 0.117889 3 6 0 0.025470 -0.724288 1.272231 4 6 0 -0.025470 0.724288 1.272231 5 1 0 -0.004988 2.508008 0.096402 6 1 0 0.004988 -2.508008 0.096402 7 1 0 0.107287 -1.229311 2.245727 8 1 0 -0.107287 1.229311 2.245727 9 6 0 -0.170798 -0.740833 -1.198776 10 1 0 0.476304 -1.262782 -1.954385 11 1 0 -1.236442 -0.878085 -1.535802 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 C 0.000000 4.154915 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140047 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 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 0.913747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912179 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 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 C -0.154915 3 C -0.140047 4 C -0.140047 5 H 0.122766 6 H 0.122766 7 H 0.127273 8 H 0.127273 9 C -0.129151 10 H 0.086253 11 H 0.087821 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 2 C -0.032150 3 C -0.012773 4 C -0.012773 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= 1.317332234750D+02 E-N=-2.214851797338D+02 KE=-2.018625443021D+01 Symmetry A KE=-1.162023761373D+01 Symmetry B KE=-8.566016816484D+00 1\1\GINC-CX1-29-10-2\FOpt\RAM1\ZDO\C6H8\SCAN-USER-1\31-Oct-2013\0\\# o pt am1 geom=connectivity\\cyclohexadiene\\0,1\C,-1.1901608838,1.123204 9295,0.4212580156\C,0.2733088813,3.4056220573,-0.3437939242\C,-1.02537 53743,3.5026598492,-0.0166009585\C,-1.7557293719,2.3407325403,0.449739 0263\H,-1.7296130103,0.2276577391,0.7641989439\H,0.8474611904,4.276700 645,-0.6933551737\H,-1.5753419794,4.4521993071,-0.0897380327\H,-2.7779 505539,2.4998108266,0.8228280699\C,1.035143108,2.1392313546,-0.2165965 826\H,1.7268761485,2.030896635,-1.0951671594\H,1.6856354129,2.22215063 76,0.6988295731\C,0.1744073939,0.8901770721,-0.1116278985\H,0.70297640 75,0.1380239278,0.5341257035\H,0.0682086234,0.4234528295,-1.1308978309 \\Version=ES64L-G09RevD.01\State=1-A\HF=0.0277113\RMSD=3.353e-09\RMSF= 5.620e-06\Dipole=0.1370261,-0.096623,-0.0261427\PG=C02 [X(C6H8)]\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 32.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:40:23 2013.