Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6044. 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: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylc ohexadiene 2.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=calcall freq am1 geom=connectivity ---------------------------------------- 1/10=4,14=-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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87422 -1.04151 0.77081 C -0.39205 -0.91544 0.37892 C 0.37199 0.0348 0.97123 C -0.21689 0.89704 2.10555 C -1.38966 0.54144 2.68498 C -2.05864 -0.78285 2.27879 H 0.0257 -1.5558 -0.36963 H -2.42833 -0.31811 0.20996 H -2.23473 -2.02358 0.54618 H 0.30502 1.76799 2.44312 H -1.83349 1.16421 3.43336 H -1.60092 -1.57125 2.839 H -3.10625 -0.75017 2.49405 H 1.37814 0.19409 0.64383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5411 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3556 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5417 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5383 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.5385 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.0614 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.2656 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.722 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 108.6117 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.6334 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2886 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3553 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.3409 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8834 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.0436 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.0688 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8834 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.0688 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.0436 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2886 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.3409 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.3553 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 110.5385 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 109.722 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 108.6117 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 108.0614 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 110.2656 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 109.6334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -37.3331 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 144.0834 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 82.7473 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -95.8362 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -157.4415 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) 23.975 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 51.5413 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -67.5379 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 172.6366 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -67.5379 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) 173.3829 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) 53.5574 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) 172.6366 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,12) 53.5574 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,13) -66.2681 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 4.9542 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -174.2995 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -176.4621 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,14) 4.2843 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 12.8327 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -167.9138 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -167.9138 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,10) 11.3396 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 4.9542 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -176.4621 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -174.2995 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 4.2843 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -37.3331 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 82.7473 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -157.4415 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 144.0834 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -95.8362 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,13) 23.975 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.874218 -1.041506 0.770806 2 6 0 -0.392055 -0.915444 0.378920 3 6 0 0.371994 0.034803 0.971235 4 6 0 -0.216888 0.897036 2.105549 5 6 0 -1.389656 0.541438 2.684981 6 6 0 -2.058638 -0.782852 2.278788 7 1 0 0.025697 -1.555800 -0.369630 8 1 0 -2.428331 -0.318105 0.209957 9 1 0 -2.234731 -2.023582 0.546177 10 1 0 0.305017 1.767992 2.443117 11 1 0 -1.833489 1.164208 3.433358 12 1 0 -1.600922 -1.571245 2.838996 13 1 0 -3.106252 -0.750167 2.494051 14 1 0 1.378141 0.194095 0.643831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538270 0.000000 3 C 2.498816 1.355572 0.000000 4 C 2.878581 2.509386 1.541719 0.000000 5 C 2.530727 2.904416 2.509386 1.355572 0.000000 6 C 1.541079 2.530727 2.878581 2.498816 1.538270 7 H 2.274812 1.070000 2.108994 3.493103 3.966394 8 H 1.070000 2.128798 2.923338 3.155997 2.818405 9 H 1.070000 2.156710 3.348527 3.877285 3.444991 10 H 3.929245 3.456536 2.274833 1.070000 2.105908 11 H 3.457748 3.966394 3.493103 2.108994 1.070000 12 H 2.152377 2.818405 3.155997 2.923338 2.128798 13 H 2.138308 3.444991 3.877285 3.348527 2.156710 14 H 3.481476 2.105908 1.070000 2.274833 3.456536 6 7 8 9 10 6 C 0.000000 7 H 3.457748 0.000000 8 H 2.152377 2.808925 0.000000 9 H 2.138308 2.483355 1.749050 0.000000 10 H 3.481476 4.363159 4.099999 4.942138 0.000000 11 H 2.274812 5.031674 3.597417 4.319585 2.432764 12 H 1.070000 3.597417 3.027674 2.421434 3.865207 13 H 1.070000 4.319585 2.421434 2.485025 4.240338 14 H 3.929245 2.432764 3.865207 4.240338 2.620339 11 12 13 14 11 H 0.000000 12 H 2.808925 0.000000 13 H 2.483355 1.749050 0.000000 14 H 4.363159 4.099999 4.942138 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260148 0.725296 -1.197064 2 6 0 0.147156 1.444733 0.100160 3 6 0 0.147156 0.756683 1.268134 4 6 0 -0.147156 -0.756683 1.268134 5 6 0 -0.147156 -1.444733 0.100160 6 6 0 0.260148 -0.725296 -1.197064 7 1 0 0.405672 2.482915 0.084431 8 1 0 -1.328568 0.725679 -1.255194 9 1 0 0.146287 1.233871 -2.046217 10 1 0 -0.339301 -1.265472 2.189607 11 1 0 -0.405672 -2.482915 0.084431 12 1 0 1.328568 -0.725679 -1.255194 13 1 0 -0.146287 -1.233871 -2.046217 14 1 0 0.339301 1.265472 2.189607 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005131 4.9030837 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 131.3698809857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118299420E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.06D-01 Max=2.95D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=4.96D-02 Max=2.23D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=5.02D-03 Max=2.09D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=4.55D-04 Max=3.07D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=5.90D-05 Max=3.37D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.43D-06 Max=2.63D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 23 RMS=7.57D-07 Max=3.75D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 11 RMS=7.17D-08 Max=2.78D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=8.78D-09 Max=5.69D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908561 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908561 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.872104 Mulliken charges: 1 1 C -0.124327 2 C -0.166491 3 C -0.140273 4 C -0.140273 5 C -0.166491 6 C -0.124327 7 H 0.127839 8 H 0.091439 9 H 0.083916 10 H 0.127896 11 H 0.127839 12 H 0.091439 13 H 0.083916 14 H 0.127896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051029 2 C -0.038652 3 C -0.012377 4 C -0.012377 5 C -0.038652 6 C 0.051029 APT charges: 1 1 C -0.030571 2 C -0.141517 3 C -0.110733 4 C -0.110733 5 C -0.141517 6 C -0.030571 7 H 0.108450 8 H 0.034461 9 H 0.035725 10 H 0.104185 11 H 0.108450 12 H 0.034461 13 H 0.035725 14 H 0.104185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039615 2 C -0.033067 3 C -0.006548 4 C -0.006548 5 C -0.033067 6 C 0.039615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809857D+02 E-N=-2.207552433089D+02 KE=-2.017325241493D+01 Symmetry A KE=-1.155693152363D+01 Symmetry B KE=-8.616320891299D+00 Exact polarizability: 22.873 4.057 58.011 0.000 0.000 62.145 Approx polarizability: 15.349 2.947 39.532 0.000 0.000 47.556 Calling FoFJK, ICntrl= 100127 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 0.062034869 0.007295963 0.028595705 2 6 -0.025724460 0.030571289 0.037294612 3 6 -0.053754838 0.015588748 0.040969532 4 6 -0.005328707 -0.055424205 -0.041362503 5 6 0.019036037 -0.035080774 -0.037339097 6 6 0.030283609 0.054947235 -0.027981686 7 1 0.000542952 -0.012379277 -0.014516150 8 1 -0.018228601 0.024182880 -0.019415349 9 1 -0.010567552 -0.032181366 -0.008440450 10 1 0.013551842 0.013974944 -0.001118888 11 1 -0.011404872 0.005055926 0.014443907 12 1 0.015405746 -0.026086114 0.019396574 13 1 -0.033871664 0.002219445 0.008144881 14 1 0.018025639 0.007315306 0.001328913 ------------------------------------------------------------------- Cartesian Forces: Max 0.062034869 RMS 0.027407569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541620 RMS 0.014721099 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00291 0.00674 0.01037 0.01613 0.02012 Eigenvalues --- 0.02631 0.02795 0.04000 0.04137 0.04248 Eigenvalues --- 0.05136 0.07670 0.07990 0.08303 0.09563 Eigenvalues --- 0.10173 0.10733 0.10951 0.11176 0.15705 Eigenvalues --- 0.16557 0.17567 0.27888 0.31583 0.33135 Eigenvalues --- 0.35451 0.40131 0.40137 0.40662 0.40791 Eigenvalues --- 0.41305 0.41358 0.44381 0.46553 0.67647 Eigenvalues --- 0.73641 RFO step: Lambda=-3.92885456D-02 EMin= 2.91339177D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.03675031 RMS(Int)= 0.00047948 Iteration 2 RMS(Cart)= 0.00044984 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010175 ClnCor: largest displacement from symmetrization is 4.37D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 -0.03711 0.00000 -0.08777 -0.08785 2.81906 R2 2.91222 -0.01516 0.00000 -0.03099 -0.03106 2.88116 R3 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 R4 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R5 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R6 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R7 2.91343 -0.06854 0.00000 -0.18427 -0.18415 2.72928 R8 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R9 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R10 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R11 2.90691 -0.03711 0.00000 -0.08777 -0.08785 2.81906 R12 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R13 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 R14 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 A1 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A2 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A3 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A4 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A5 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A6 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 A7 2.08198 0.00308 0.00000 0.01247 0.01244 2.09442 A8 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A9 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A10 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A11 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A12 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06651 A13 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A14 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06651 A15 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A16 2.08198 0.00308 0.00000 0.01247 0.01244 2.09442 A17 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A18 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A19 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A20 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A21 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A22 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A23 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A24 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 D1 -0.65159 0.00021 0.00000 0.02605 0.02613 -0.62546 D2 2.51473 0.00129 0.00000 0.02853 0.02848 2.54321 D3 1.44421 -0.00103 0.00000 0.01567 0.01572 1.45994 D4 -1.67266 0.00004 0.00000 0.01815 0.01807 -1.65459 D5 -2.74787 -0.00094 0.00000 -0.00058 -0.00051 -2.74838 D6 0.41844 0.00014 0.00000 0.00190 0.00184 0.42028 D7 0.89957 -0.00353 0.00000 -0.04184 -0.04185 0.85771 D8 -1.17876 -0.00099 0.00000 -0.03245 -0.03245 -1.21120 D9 3.01308 -0.00265 0.00000 -0.01751 -0.01751 2.99557 D10 -1.17876 -0.00099 0.00000 -0.03245 -0.03245 -1.21120 D11 3.02610 0.00154 0.00000 -0.02306 -0.02304 3.00306 D12 0.93475 -0.00012 0.00000 -0.00812 -0.00810 0.92665 D13 3.01308 -0.00265 0.00000 -0.01751 -0.01751 2.99557 D14 0.93475 -0.00012 0.00000 -0.00812 -0.00810 0.92665 D15 -1.15660 -0.00178 0.00000 0.00682 0.00683 -1.14976 D16 0.08647 -0.00007 0.00000 -0.00910 -0.00917 0.07730 D17 -3.04210 0.00072 0.00000 -0.01357 -0.01376 -3.05586 D18 -3.07984 -0.00134 0.00000 -0.01252 -0.01255 -3.09240 D19 0.07477 -0.00055 0.00000 -0.01699 -0.01715 0.05763 D20 0.22397 0.00270 0.00000 0.00516 0.00502 0.22900 D21 -2.93065 0.00203 0.00000 0.01003 0.00987 -2.92078 D22 -2.93065 0.00203 0.00000 0.01003 0.00987 -2.92078 D23 0.19791 0.00136 0.00000 0.01491 0.01472 0.21263 D24 0.08647 -0.00007 0.00000 -0.00910 -0.00917 0.07730 D25 -3.07984 -0.00134 0.00000 -0.01252 -0.01255 -3.09240 D26 -3.04210 0.00072 0.00000 -0.01357 -0.01376 -3.05586 D27 0.07477 -0.00055 0.00000 -0.01699 -0.01715 0.05763 D28 -0.65159 0.00021 0.00000 0.02605 0.02613 -0.62546 D29 1.44421 -0.00103 0.00000 0.01567 0.01572 1.45994 D30 -2.74787 -0.00094 0.00000 -0.00058 -0.00051 -2.74838 D31 2.51473 0.00129 0.00000 0.02853 0.02848 2.54321 D32 -1.67266 0.00004 0.00000 0.01815 0.01807 -1.65459 D33 0.41844 0.00014 0.00000 0.00190 0.00184 0.42028 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.104221 0.001800 NO RMS Displacement 0.036936 0.001200 NO Predicted change in Energy=-2.152476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851234 -1.037636 0.781440 2 6 0 -0.413316 -0.890391 0.412483 3 6 0 0.341401 0.053787 1.007146 4 6 0 -0.210431 0.861779 2.069477 5 6 0 -1.374095 0.512541 2.651381 6 6 0 -2.046336 -0.762931 2.268389 7 1 0 -0.010436 -1.546843 -0.361751 8 1 0 -2.432927 -0.298765 0.189427 9 1 0 -2.221283 -2.053667 0.540168 10 1 0 0.342215 1.749919 2.388191 11 1 0 -1.838661 1.127404 3.425205 12 1 0 -1.584904 -1.582885 2.859602 13 1 0 -3.129154 -0.726455 2.499998 14 1 0 1.374832 0.235016 0.698981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491784 0.000000 3 C 2.459633 1.347105 0.000000 4 C 2.821179 2.420101 1.444271 0.000000 5 C 2.475356 2.811401 2.420101 1.347105 0.000000 6 C 1.524645 2.475356 2.821179 2.459633 1.491784 7 H 2.225919 1.092100 2.135342 3.428167 3.896100 8 H 1.111205 2.116272 2.913735 3.133838 2.800100 9 H 1.107911 2.153663 3.350639 3.857738 3.429340 10 H 3.894012 3.383117 2.187270 1.093521 2.132156 11 H 3.417169 3.896100 3.428167 2.135342 1.092100 12 H 2.164944 2.800100 3.133838 2.913735 2.116272 13 H 2.164106 3.429340 3.857738 3.350639 2.153663 14 H 3.468997 2.132156 1.093521 2.187270 3.383117 6 7 8 9 10 6 C 0.000000 7 H 3.417169 0.000000 8 H 2.164944 2.780281 0.000000 9 H 2.164106 2.440937 1.802080 0.000000 10 H 3.468997 4.307573 4.090609 4.945096 0.000000 11 H 2.225919 4.983477 3.585718 4.311502 2.493821 12 H 1.111205 3.585718 3.081873 2.450794 3.878607 13 H 1.107911 4.311502 2.450794 2.535084 4.265599 14 H 3.894012 2.493821 3.878607 4.265599 2.492921 11 12 13 14 11 H 0.000000 12 H 2.780281 0.000000 13 H 2.440937 1.802080 0.000000 14 H 4.307573 4.090609 4.945096 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 -0.337685 0.683450 -1.176532 2 6 0 -0.045196 1.404974 0.095975 3 6 0 0.045196 0.720720 1.252832 4 6 0 -0.045196 -0.720720 1.252832 5 6 0 0.045196 -1.404974 0.095975 6 6 0 0.337685 -0.683450 -1.176532 7 1 0 0.064629 2.490900 0.058776 8 1 0 -1.438696 0.551943 -1.249054 9 1 0 0.006865 1.267524 -2.052666 10 1 0 -0.179623 -1.233450 2.209296 11 1 0 -0.064629 -2.490900 0.058776 12 1 0 1.438696 -0.551943 -1.249054 13 1 0 -0.006865 -1.267524 -2.052666 14 1 0 0.179623 1.233450 2.209296 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1803169 5.1035823 2.7523235 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 132.3329871410 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997902 0.000000 0.000000 -0.064737 Ang= -7.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.307494807223E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.05D-01 Max=3.22D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.02D-02 Max=2.19D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.77D-03 Max=2.63D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.57D-04 Max=3.68D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.30D-05 Max=3.54D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.75D-06 Max=2.77D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=8.09D-07 Max=3.60D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 10 RMS=7.92D-08 Max=3.05D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=9.62D-09 Max=6.59D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.011204110 -0.001946814 0.008198296 2 6 -0.001343184 0.004582561 0.003399044 3 6 -0.000974801 -0.006092462 -0.005525275 4 6 -0.006063772 0.001346898 0.005478460 5 6 0.003775557 -0.002942600 -0.003382866 6 6 0.002471008 0.011166887 -0.008107341 7 1 -0.000492723 -0.001762455 -0.004181852 8 1 -0.005605976 0.004285511 -0.005137411 9 1 -0.002489238 -0.007025040 -0.002060072 10 1 0.002436697 0.003959231 -0.000459525 11 1 -0.001856789 0.000178362 0.004166225 12 1 0.001823879 -0.006835486 0.005112256 13 1 -0.007464397 0.000314074 0.001993869 14 1 0.004579627 0.000771333 0.000506192 ------------------------------------------------------------------- Cartesian Forces: Max 0.011204110 RMS 0.004771576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008521210 RMS 0.002472933 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 Second derivative matrix not updated -- analytic derivatives used. DE= -2.03D-02 DEPred=-2.15D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5381D-01 Trust test= 9.41D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00729 0.01142 0.01664 0.02111 Eigenvalues --- 0.02849 0.02860 0.04003 0.04093 0.04312 Eigenvalues --- 0.05200 0.07852 0.08083 0.08254 0.09763 Eigenvalues --- 0.11003 0.11139 0.11446 0.11609 0.17292 Eigenvalues --- 0.18338 0.18966 0.33244 0.33902 0.33999 Eigenvalues --- 0.34714 0.36550 0.37177 0.37291 0.37834 Eigenvalues --- 0.39615 0.43746 0.45732 0.51108 0.71119 Eigenvalues --- 0.79245 RFO step: Lambda=-2.75269181D-03 EMin= 3.20021321D-03 Quintic linear search produced a step of 0.07159. Iteration 1 RMS(Cart)= 0.05755484 RMS(Int)= 0.00196217 Iteration 2 RMS(Cart)= 0.00218237 RMS(Int)= 0.00054352 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00054351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054351 ClnCor: largest displacement from symmetrization is 2.83D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81906 -0.00087 -0.00629 -0.00327 -0.00979 2.80927 R2 2.88116 0.00030 -0.00222 -0.00615 -0.00887 2.87230 R3 2.09987 0.00852 0.00557 0.01961 0.02518 2.12506 R4 2.09365 0.00772 0.00513 0.01722 0.02235 2.11600 R5 2.54566 -0.00020 -0.00115 -0.00420 -0.00508 2.54058 R6 2.06377 0.00384 0.00299 0.00878 0.01177 2.07554 R7 2.72928 0.00748 -0.01318 0.02598 0.01330 2.74258 R8 2.06646 0.00431 0.00318 0.00707 0.01025 2.07671 R9 2.54566 -0.00020 -0.00115 -0.00420 -0.00508 2.54058 R10 2.06646 0.00431 0.00318 0.00707 0.01025 2.07671 R11 2.81906 -0.00087 -0.00629 -0.00327 -0.00979 2.80927 R12 2.06377 0.00384 0.00299 0.00878 0.01177 2.07554 R13 2.09987 0.00852 0.00557 0.01961 0.02518 2.12506 R14 2.09365 0.00772 0.00513 0.01722 0.02235 2.11600 A1 1.92492 0.00114 -0.00031 0.03170 0.02905 1.95397 A2 1.88302 -0.00029 -0.00022 -0.00263 -0.00240 1.88063 A3 1.93757 -0.00025 0.00094 -0.00564 -0.00411 1.93345 A4 1.91007 -0.00069 -0.00035 -0.00164 -0.00166 1.90841 A5 1.91227 0.00054 0.00119 -0.00277 -0.00092 1.91135 A6 1.89538 -0.00051 -0.00129 -0.01981 -0.02145 1.87394 A7 2.09442 0.00045 0.00089 0.01596 0.01560 2.11003 A8 2.06189 -0.00187 -0.00277 -0.02011 -0.02228 2.03961 A9 2.12654 0.00143 0.00188 0.00385 0.00633 2.13287 A10 2.09757 -0.00087 0.00037 0.00008 -0.00008 2.09749 A11 2.11908 0.00174 0.00171 0.01131 0.01327 2.13235 A12 2.06651 -0.00087 -0.00208 -0.01132 -0.01316 2.05335 A13 2.09757 -0.00087 0.00037 0.00008 -0.00008 2.09749 A14 2.06651 -0.00087 -0.00208 -0.01132 -0.01316 2.05335 A15 2.11908 0.00174 0.00171 0.01131 0.01327 2.13235 A16 2.09442 0.00045 0.00089 0.01596 0.01560 2.11003 A17 2.12654 0.00143 0.00188 0.00385 0.00633 2.13287 A18 2.06189 -0.00187 -0.00277 -0.02011 -0.02228 2.03961 A19 1.92492 0.00114 -0.00031 0.03170 0.02905 1.95397 A20 1.91007 -0.00069 -0.00035 -0.00164 -0.00166 1.90841 A21 1.91227 0.00054 0.00119 -0.00277 -0.00092 1.91135 A22 1.88302 -0.00029 -0.00022 -0.00263 -0.00240 1.88063 A23 1.93757 -0.00025 0.00094 -0.00564 -0.00411 1.93345 A24 1.89538 -0.00051 -0.00129 -0.01981 -0.02145 1.87394 D1 -0.62546 0.00140 0.00187 0.08892 0.09115 -0.53431 D2 2.54321 0.00131 0.00204 0.10072 0.10286 2.64607 D3 1.45994 0.00105 0.00113 0.10371 0.10482 1.56476 D4 -1.65459 0.00096 0.00129 0.11551 0.11653 -1.53805 D5 -2.74838 0.00010 -0.00004 0.07469 0.07506 -2.67332 D6 0.42028 0.00001 0.00013 0.08648 0.08677 0.50705 D7 0.85771 -0.00115 -0.00300 -0.11454 -0.11784 0.73988 D8 -1.21120 -0.00106 -0.00232 -0.12942 -0.13170 -1.34291 D9 2.99557 -0.00034 -0.00125 -0.10263 -0.10415 2.89142 D10 -1.21120 -0.00106 -0.00232 -0.12942 -0.13170 -1.34291 D11 3.00306 -0.00097 -0.00165 -0.14430 -0.14557 2.85749 D12 0.92665 -0.00025 -0.00058 -0.11751 -0.11801 0.80863 D13 2.99557 -0.00034 -0.00125 -0.10263 -0.10415 2.89142 D14 0.92665 -0.00025 -0.00058 -0.11751 -0.11801 0.80863 D15 -1.14976 0.00046 0.00049 -0.09071 -0.09045 -1.24022 D16 0.07730 -0.00041 -0.00066 -0.02451 -0.02514 0.05215 D17 -3.05586 -0.00078 -0.00099 -0.03494 -0.03611 -3.09197 D18 -3.09240 -0.00037 -0.00090 -0.03712 -0.03793 -3.13033 D19 0.05763 -0.00073 -0.00123 -0.04755 -0.04890 0.00873 D20 0.22900 -0.00018 0.00036 -0.01323 -0.01308 0.21592 D21 -2.92078 0.00019 0.00071 -0.00301 -0.00248 -2.92326 D22 -2.92078 0.00019 0.00071 -0.00301 -0.00248 -2.92326 D23 0.21263 0.00056 0.00105 0.00721 0.00812 0.22075 D24 0.07730 -0.00041 -0.00066 -0.02451 -0.02514 0.05215 D25 -3.09240 -0.00037 -0.00090 -0.03712 -0.03793 -3.13033 D26 -3.05586 -0.00078 -0.00099 -0.03494 -0.03611 -3.09197 D27 0.05763 -0.00073 -0.00123 -0.04755 -0.04890 0.00873 D28 -0.62546 0.00140 0.00187 0.08892 0.09115 -0.53431 D29 1.45994 0.00105 0.00113 0.10371 0.10482 1.56476 D30 -2.74838 0.00010 -0.00004 0.07469 0.07506 -2.67332 D31 2.54321 0.00131 0.00204 0.10072 0.10286 2.64607 D32 -1.65459 0.00096 0.00129 0.11551 0.11653 -1.53805 D33 0.42028 0.00001 0.00013 0.08648 0.08677 0.50705 Item Value Threshold Converged? Maximum Force 0.008521 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.186170 0.001800 NO RMS Displacement 0.057322 0.001200 NO Predicted change in Energy=-2.043728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831156 -1.066820 0.792798 2 6 0 -0.411639 -0.868752 0.398177 3 6 0 0.346271 0.068153 0.994191 4 6 0 -0.195406 0.860826 2.082565 5 6 0 -1.353538 0.505893 2.665835 6 6 0 -2.065759 -0.733305 2.257035 7 1 0 -0.032379 -1.494350 -0.421042 8 1 0 -2.462595 -0.392665 0.151417 9 1 0 -2.156037 -2.119463 0.592272 10 1 0 0.371853 1.747121 2.399395 11 1 0 -1.798768 1.087012 3.484615 12 1 0 -1.683421 -1.575410 2.896759 13 1 0 -3.165208 -0.640977 2.448088 14 1 0 1.383453 0.263609 0.688032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486602 0.000000 3 C 2.463720 1.344416 0.000000 4 C 2.838133 2.423914 1.451310 0.000000 5 C 2.491949 2.814089 2.423914 1.344416 0.000000 6 C 1.519954 2.491949 2.838133 2.463720 1.486602 7 H 2.211739 1.098330 2.141886 3.441145 3.908355 8 H 1.124531 2.119898 2.968560 3.231210 2.891316 9 H 1.119739 2.155197 3.347947 3.866157 3.440372 10 H 3.918248 3.385488 2.189563 1.098946 2.142105 11 H 3.447596 3.908355 3.441145 2.141886 1.098330 12 H 2.169595 2.891316 3.231210 2.968560 2.119898 13 H 2.168183 3.440372 3.866157 3.347947 2.155197 14 H 3.480622 2.142105 1.098946 2.189563 3.385488 6 7 8 9 10 6 C 0.000000 7 H 3.447596 0.000000 8 H 2.169595 2.728987 0.000000 9 H 2.168183 2.434644 1.808359 0.000000 10 H 3.480622 4.315716 4.203116 4.960483 0.000000 11 H 2.211739 5.003769 3.706793 4.332986 2.514964 12 H 1.124531 3.706793 3.089159 2.414543 3.938367 13 H 1.119739 4.332986 2.414543 2.578449 4.268043 14 H 3.918248 2.514964 3.938367 4.268043 2.480506 11 12 13 14 11 H 0.000000 12 H 2.728987 0.000000 13 H 2.434644 1.808359 0.000000 14 H 4.315716 4.203116 4.960483 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 -0.290677 0.702191 -1.182000 2 6 0 -0.042647 1.406398 0.103519 3 6 0 0.042647 0.724401 1.258966 4 6 0 -0.042647 -0.724401 1.258966 5 6 0 0.042647 -1.406398 0.103519 6 6 0 0.290677 -0.702191 -1.182000 7 1 0 0.028065 2.501727 0.063736 8 1 0 -1.403641 0.644607 -1.332218 9 1 0 0.132973 1.282349 -2.040926 10 1 0 -0.179662 -1.227171 2.226505 11 1 0 -0.028065 -2.501727 0.063736 12 1 0 1.403641 -0.644607 -1.332218 13 1 0 -0.132973 -1.282349 -2.040926 14 1 0 0.179662 1.227171 2.226505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1627093 5.0821008 2.7180324 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 132.0580321281 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007640 Ang= 0.88 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=3.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.286590324848E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.08D-01 Max=3.22D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.09D-02 Max=2.10D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.80D-03 Max=2.53D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.44D-04 Max=3.52D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.14D-05 Max=3.06D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.54D-06 Max=3.01D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.78D-07 Max=3.67D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 9 RMS=7.36D-08 Max=2.99D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=8.29D-09 Max=4.51D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001051741 -0.000699743 0.000820836 2 6 0.000158978 0.000748088 -0.000228777 3 6 0.000369889 -0.000776278 -0.000527840 4 6 -0.000585761 0.000630732 0.000526404 5 6 0.000750997 -0.000134562 0.000234829 6 6 -0.000246833 0.001242430 -0.000815482 7 1 -0.000200509 0.000287197 -0.000654622 8 1 -0.000974185 -0.000288179 -0.000688895 9 1 0.000324844 -0.000813709 0.000098008 10 1 0.000094640 0.000331512 -0.000147715 11 1 0.000185071 -0.000297605 0.000654519 12 1 -0.000638695 -0.000799261 0.000678167 13 1 -0.000631625 0.000606871 -0.000100049 14 1 0.000341447 -0.000037492 0.000150616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242430 RMS 0.000573239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001090096 RMS 0.000344564 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -2.09D-03 DEPred=-2.04D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5317D+00 Trust test= 1.02D+00 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00700 0.01127 0.01681 0.02076 Eigenvalues --- 0.02824 0.02834 0.03898 0.04016 0.04201 Eigenvalues --- 0.04856 0.08119 0.08333 0.08488 0.09984 Eigenvalues --- 0.10995 0.11219 0.11492 0.11542 0.17213 Eigenvalues --- 0.18124 0.18818 0.31841 0.32037 0.32454 Eigenvalues --- 0.33627 0.35574 0.35896 0.36510 0.36954 Eigenvalues --- 0.40140 0.44098 0.45901 0.50209 0.71896 Eigenvalues --- 0.79594 RFO step: Lambda=-7.70909998D-04 EMin= 2.32443726D-03 Quintic linear search produced a step of 0.55355. Iteration 1 RMS(Cart)= 0.07923706 RMS(Int)= 0.00340101 Iteration 2 RMS(Cart)= 0.00384948 RMS(Int)= 0.00111247 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00111246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111246 ClnCor: largest displacement from symmetrization is 7.01D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80927 0.00047 -0.00542 0.00101 -0.00484 2.80443 R2 2.87230 0.00056 -0.00491 0.00439 -0.00159 2.87071 R3 2.12506 0.00077 0.01394 -0.01161 0.00233 2.12739 R4 2.11600 0.00065 0.01237 -0.00729 0.00508 2.12108 R5 2.54058 0.00021 -0.00281 0.00044 -0.00183 2.53874 R6 2.07554 0.00026 0.00652 -0.00393 0.00259 2.07814 R7 2.74258 0.00109 0.00736 -0.00906 -0.00069 2.74189 R8 2.07671 0.00027 0.00568 -0.00450 0.00117 2.07788 R9 2.54058 0.00021 -0.00281 0.00044 -0.00183 2.53874 R10 2.07671 0.00027 0.00568 -0.00450 0.00117 2.07788 R11 2.80927 0.00047 -0.00542 0.00101 -0.00484 2.80443 R12 2.07554 0.00026 0.00652 -0.00393 0.00259 2.07814 R13 2.12506 0.00077 0.01394 -0.01161 0.00233 2.12739 R14 2.11600 0.00065 0.01237 -0.00729 0.00508 2.12108 A1 1.95397 0.00018 0.01608 0.01581 0.02720 1.98117 A2 1.88063 -0.00010 -0.00133 0.00135 0.00105 1.88167 A3 1.93345 -0.00001 -0.00228 -0.01309 -0.01395 1.91950 A4 1.90841 -0.00010 -0.00092 0.00283 0.00255 1.91096 A5 1.91135 0.00012 -0.00051 -0.01076 -0.00962 1.90173 A6 1.87394 -0.00011 -0.01187 0.00384 -0.00870 1.86524 A7 2.11003 0.00006 0.00864 0.00994 0.01605 2.12608 A8 2.03961 -0.00013 -0.01233 -0.00018 -0.01128 2.02833 A9 2.13287 0.00008 0.00350 -0.00974 -0.00499 2.12788 A10 2.09749 -0.00001 -0.00005 0.00408 0.00291 2.10040 A11 2.13235 0.00011 0.00735 -0.00880 -0.00090 2.13145 A12 2.05335 -0.00010 -0.00728 0.00473 -0.00201 2.05134 A13 2.09749 -0.00001 -0.00005 0.00408 0.00291 2.10040 A14 2.05335 -0.00010 -0.00728 0.00473 -0.00201 2.05134 A15 2.13235 0.00011 0.00735 -0.00880 -0.00090 2.13145 A16 2.11003 0.00006 0.00864 0.00994 0.01605 2.12608 A17 2.13287 0.00008 0.00350 -0.00974 -0.00499 2.12788 A18 2.03961 -0.00013 -0.01233 -0.00018 -0.01128 2.02833 A19 1.95397 0.00018 0.01608 0.01581 0.02720 1.98117 A20 1.90841 -0.00010 -0.00092 0.00283 0.00255 1.91096 A21 1.91135 0.00012 -0.00051 -0.01076 -0.00962 1.90173 A22 1.88063 -0.00010 -0.00133 0.00135 0.00105 1.88167 A23 1.93345 -0.00001 -0.00228 -0.01309 -0.01395 1.91950 A24 1.87394 -0.00011 -0.01187 0.00384 -0.00870 1.86524 D1 -0.53431 0.00051 0.05046 0.05959 0.11063 -0.42367 D2 2.64607 0.00046 0.05694 0.05928 0.11648 2.76255 D3 1.56476 0.00043 0.05802 0.07355 0.13151 1.69627 D4 -1.53805 0.00038 0.06451 0.07323 0.13736 -1.40069 D5 -2.67332 0.00023 0.04155 0.07172 0.11409 -2.55924 D6 0.50705 0.00019 0.04803 0.07140 0.11994 0.62699 D7 0.73988 -0.00063 -0.06523 -0.08697 -0.15241 0.58747 D8 -1.34291 -0.00055 -0.07291 -0.10047 -0.17310 -1.51601 D9 2.89142 -0.00043 -0.05765 -0.10053 -0.15857 2.73285 D10 -1.34291 -0.00055 -0.07291 -0.10047 -0.17310 -1.51601 D11 2.85749 -0.00047 -0.08058 -0.11397 -0.19380 2.66369 D12 0.80863 -0.00035 -0.06533 -0.11403 -0.17927 0.62936 D13 2.89142 -0.00043 -0.05765 -0.10053 -0.15857 2.73285 D14 0.80863 -0.00035 -0.06533 -0.11403 -0.17927 0.62936 D15 -1.24022 -0.00023 -0.05007 -0.11409 -0.16474 -1.40496 D16 0.05215 -0.00011 -0.01392 -0.00073 -0.01456 0.03759 D17 -3.09197 -0.00020 -0.01999 0.00530 -0.01486 -3.10683 D18 -3.13033 -0.00007 -0.02100 -0.00014 -0.02085 3.13201 D19 0.00873 -0.00016 -0.02707 0.00589 -0.02115 -0.01241 D20 0.21592 -0.00010 -0.00724 -0.03196 -0.03951 0.17641 D21 -2.92326 -0.00001 -0.00137 -0.03770 -0.03922 -2.96248 D22 -2.92326 -0.00001 -0.00137 -0.03770 -0.03922 -2.96248 D23 0.22075 0.00007 0.00449 -0.04344 -0.03894 0.18182 D24 0.05215 -0.00011 -0.01392 -0.00073 -0.01456 0.03759 D25 -3.13033 -0.00007 -0.02100 -0.00014 -0.02085 3.13201 D26 -3.09197 -0.00020 -0.01999 0.00530 -0.01486 -3.10683 D27 0.00873 -0.00016 -0.02707 0.00589 -0.02115 -0.01241 D28 -0.53431 0.00051 0.05046 0.05959 0.11063 -0.42367 D29 1.56476 0.00043 0.05802 0.07355 0.13151 1.69627 D30 -2.67332 0.00023 0.04155 0.07172 0.11409 -2.55924 D31 2.64607 0.00046 0.05694 0.05928 0.11648 2.76255 D32 -1.53805 0.00038 0.06451 0.07323 0.13736 -1.40069 D33 0.50705 0.00019 0.04803 0.07140 0.11994 0.62699 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.267939 0.001800 NO RMS Displacement 0.078902 0.001200 NO Predicted change in Energy=-7.057353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811813 -1.102956 0.805816 2 6 0 -0.414738 -0.840852 0.379374 3 6 0 0.344583 0.092971 0.976243 4 6 0 -0.173197 0.849844 2.100649 5 6 0 -1.329008 0.492442 2.684780 6 6 0 -2.091886 -0.701743 2.243973 7 1 0 -0.051768 -1.423207 -0.479963 8 1 0 -2.495021 -0.532160 0.116783 9 1 0 -2.054357 -2.191264 0.676955 10 1 0 0.412423 1.714853 2.443956 11 1 0 -1.740626 1.041997 3.543794 12 1 0 -1.825208 -1.553373 2.930235 13 1 0 -3.192872 -0.519273 2.363897 14 1 0 1.369158 0.313592 0.643645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484039 0.000000 3 C 2.471706 1.343445 0.000000 4 C 2.859211 2.424785 1.450946 0.000000 5 C 2.511753 2.815752 2.424785 1.343445 0.000000 6 C 1.519114 2.511753 2.859211 2.471706 1.484039 7 H 2.203077 1.099702 2.139258 3.441085 3.913649 8 H 1.125765 2.119392 3.031965 3.352093 3.000667 9 H 1.122429 2.144883 3.325991 3.848898 3.429253 10 H 3.945982 3.387966 2.188444 1.099568 2.141230 11 H 3.478853 3.913649 3.441085 2.139258 1.099702 12 H 2.171684 3.000667 3.352093 3.031965 2.119392 13 H 2.162320 3.429253 3.848898 3.325991 2.144883 14 H 3.485898 2.141230 1.099568 2.188444 3.387966 6 7 8 9 10 6 C 0.000000 7 H 3.478853 0.000000 8 H 2.171684 2.668250 0.000000 9 H 2.162320 2.436952 1.805715 0.000000 10 H 3.485898 4.314185 4.349486 4.946216 0.000000 11 H 2.203077 5.011995 3.845970 4.332571 2.509581 12 H 1.125765 3.845970 3.067089 2.353016 3.990584 13 H 1.122429 4.332571 2.353016 2.633922 4.242155 14 H 3.945982 2.509581 3.990584 4.242155 2.473862 11 12 13 14 11 H 0.000000 12 H 2.668250 0.000000 13 H 2.436952 1.805715 0.000000 14 H 4.314185 4.349486 4.946216 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 -0.230500 0.723738 -1.190911 2 6 0 -0.034752 1.407447 0.111623 3 6 0 0.034752 0.724640 1.266520 4 6 0 -0.034752 -0.724640 1.266520 5 6 0 0.034752 -1.407447 0.111623 6 6 0 0.230500 -0.723738 -1.190911 7 1 0 0.006344 2.505989 0.082286 8 1 0 -1.326963 0.768719 -1.442095 9 1 0 0.312343 1.279386 -2.001112 10 1 0 -0.147516 -1.228103 2.237529 11 1 0 -0.006344 -2.505989 0.082286 12 1 0 1.326963 -0.768719 -1.442095 13 1 0 -0.312343 -1.279386 -2.001112 14 1 0 0.147516 1.228103 2.237529 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1555103 5.0573105 2.6827644 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 131.8736685001 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000000 0.000000 0.011264 Ang= 1.29 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=3.54D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278781734485E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.09D-01 Max=3.30D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=1.88D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.86D-03 Max=2.48D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.46D-04 Max=3.39D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.06D-05 Max=3.01D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.49D-06 Max=3.32D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.74D-07 Max=3.75D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 8 RMS=7.24D-08 Max=3.08D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.78D-09 Max=3.22D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000030939 -0.001109032 -0.000117037 2 6 0.000323728 0.000630773 -0.000689773 3 6 0.000044988 0.000007232 0.000139931 4 6 0.000024851 0.000039855 -0.000139466 5 6 0.000699799 0.000059312 0.000696581 6 6 -0.001040753 0.000386474 0.000109909 7 1 0.000054619 0.000007874 0.000071127 8 1 -0.000133676 -0.000044786 -0.000070272 9 1 0.000225590 -0.000148767 -0.000042605 10 1 0.000004059 -0.000060696 0.000005035 11 1 0.000028428 0.000048119 -0.000070574 12 1 -0.000092279 -0.000107558 0.000068769 13 1 -0.000053717 0.000264647 0.000043748 14 1 -0.000054698 0.000026555 -0.000005372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109032 RMS 0.000334963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000882560 RMS 0.000191055 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 Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -7.81D-04 DEPred=-7.06D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 1.4270D+00 2.0195D+00 Trust test= 1.11D+00 RLast= 6.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00138 0.00666 0.01113 0.01701 0.02061 Eigenvalues --- 0.02804 0.02809 0.03887 0.04017 0.04131 Eigenvalues --- 0.04548 0.08399 0.08611 0.08757 0.10295 Eigenvalues --- 0.11060 0.11315 0.11572 0.11582 0.17109 Eigenvalues --- 0.17954 0.18771 0.31654 0.31780 0.32181 Eigenvalues --- 0.33341 0.35451 0.35713 0.36402 0.36844 Eigenvalues --- 0.40595 0.44334 0.46531 0.50312 0.72429 Eigenvalues --- 0.79631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.42990999D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45701 -0.45701 Iteration 1 RMS(Cart)= 0.03974964 RMS(Int)= 0.00096966 Iteration 2 RMS(Cart)= 0.00095094 RMS(Int)= 0.00058809 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00058809 ClnCor: largest displacement from symmetrization is 5.50D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80443 0.00062 -0.00221 0.00156 -0.00088 2.80355 R2 2.87071 0.00088 -0.00072 0.00266 0.00136 2.87207 R3 2.12739 0.00010 0.00107 -0.00050 0.00056 2.12795 R4 2.12108 0.00010 0.00232 -0.00108 0.00124 2.12233 R5 2.53874 0.00009 -0.00084 -0.00012 -0.00067 2.53807 R6 2.07814 -0.00004 0.00118 -0.00050 0.00069 2.07883 R7 2.74189 0.00000 -0.00031 -0.00177 -0.00155 2.74034 R8 2.07788 -0.00004 0.00054 -0.00031 0.00022 2.07811 R9 2.53874 0.00009 -0.00084 -0.00012 -0.00067 2.53807 R10 2.07788 -0.00004 0.00054 -0.00031 0.00022 2.07811 R11 2.80443 0.00062 -0.00221 0.00156 -0.00088 2.80355 R12 2.07814 -0.00004 0.00118 -0.00050 0.00069 2.07883 R13 2.12739 0.00010 0.00107 -0.00050 0.00056 2.12795 R14 2.12108 0.00010 0.00232 -0.00108 0.00124 2.12233 A1 1.98117 -0.00006 0.01243 0.00125 0.01124 1.99241 A2 1.88167 -0.00010 0.00048 -0.00266 -0.00156 1.88012 A3 1.91950 0.00003 -0.00638 -0.00049 -0.00611 1.91339 A4 1.91096 -0.00007 0.00117 -0.00254 -0.00098 1.90998 A5 1.90173 0.00020 -0.00440 0.00213 -0.00137 1.90037 A6 1.86524 0.00000 -0.00397 0.00232 -0.00199 1.86325 A7 2.12608 -0.00001 0.00734 0.00110 0.00710 2.13318 A8 2.02833 0.00006 -0.00516 0.00025 -0.00425 2.02408 A9 2.12788 -0.00005 -0.00228 -0.00104 -0.00265 2.12523 A10 2.10040 0.00017 0.00133 0.00101 0.00175 2.10215 A11 2.13145 -0.00008 -0.00041 -0.00122 -0.00133 2.13011 A12 2.05134 -0.00010 -0.00092 0.00021 -0.00041 2.05093 A13 2.10040 0.00017 0.00133 0.00101 0.00175 2.10215 A14 2.05134 -0.00010 -0.00092 0.00021 -0.00041 2.05093 A15 2.13145 -0.00008 -0.00041 -0.00122 -0.00133 2.13011 A16 2.12608 -0.00001 0.00734 0.00110 0.00710 2.13318 A17 2.12788 -0.00005 -0.00228 -0.00104 -0.00265 2.12523 A18 2.02833 0.00006 -0.00516 0.00025 -0.00425 2.02408 A19 1.98117 -0.00006 0.01243 0.00125 0.01124 1.99241 A20 1.91096 -0.00007 0.00117 -0.00254 -0.00098 1.90998 A21 1.90173 0.00020 -0.00440 0.00213 -0.00137 1.90037 A22 1.88167 -0.00010 0.00048 -0.00266 -0.00156 1.88012 A23 1.91950 0.00003 -0.00638 -0.00049 -0.00611 1.91339 A24 1.86524 0.00000 -0.00397 0.00232 -0.00199 1.86325 D1 -0.42367 0.00028 0.05056 0.00766 0.05851 -0.36516 D2 2.76255 0.00017 0.05324 -0.00001 0.05338 2.81594 D3 1.69627 0.00009 0.06010 0.00338 0.06344 1.75970 D4 -1.40069 -0.00003 0.06278 -0.00429 0.05831 -1.34239 D5 -2.55924 0.00005 0.05214 0.00438 0.05694 -2.50230 D6 0.62699 -0.00007 0.05481 -0.00329 0.05181 0.67880 D7 0.58747 -0.00043 -0.06965 -0.01256 -0.08226 0.50521 D8 -1.51601 -0.00021 -0.07911 -0.00818 -0.08711 -1.60313 D9 2.73285 -0.00029 -0.07247 -0.01075 -0.08340 2.64945 D10 -1.51601 -0.00021 -0.07911 -0.00818 -0.08711 -1.60313 D11 2.66369 0.00000 -0.08857 -0.00381 -0.09197 2.57172 D12 0.62936 -0.00007 -0.08193 -0.00638 -0.08826 0.54111 D13 2.73285 -0.00029 -0.07247 -0.01075 -0.08340 2.64945 D14 0.62936 -0.00007 -0.08193 -0.00638 -0.08826 0.54111 D15 -1.40496 -0.00015 -0.07529 -0.00894 -0.08454 -1.48950 D16 0.03759 -0.00002 -0.00665 0.00248 -0.00413 0.03346 D17 -3.10683 -0.00005 -0.00679 0.00432 -0.00253 -3.10936 D18 3.13201 0.00010 -0.00953 0.01063 0.00127 3.13328 D19 -0.01241 0.00007 -0.00966 0.01247 0.00287 -0.00954 D20 0.17641 -0.00008 -0.01806 -0.00789 -0.02609 0.15032 D21 -2.96248 -0.00005 -0.01793 -0.00965 -0.02762 -2.99010 D22 -2.96248 -0.00005 -0.01793 -0.00965 -0.02762 -2.99010 D23 0.18182 -0.00001 -0.01779 -0.01140 -0.02915 0.15267 D24 0.03759 -0.00002 -0.00665 0.00248 -0.00413 0.03346 D25 3.13201 0.00010 -0.00953 0.01063 0.00127 3.13328 D26 -3.10683 -0.00005 -0.00679 0.00432 -0.00253 -3.10936 D27 -0.01241 0.00007 -0.00966 0.01247 0.00287 -0.00954 D28 -0.42367 0.00028 0.05056 0.00766 0.05851 -0.36516 D29 1.69627 0.00009 0.06010 0.00338 0.06344 1.75970 D30 -2.55924 0.00005 0.05214 0.00438 0.05694 -2.50230 D31 2.76255 0.00017 0.05324 -0.00001 0.05338 2.81594 D32 -1.40069 -0.00003 0.06278 -0.00429 0.05831 -1.34239 D33 0.62699 -0.00007 0.05481 -0.00329 0.05181 0.67880 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.134667 0.001800 NO RMS Displacement 0.039686 0.001200 NO Predicted change in Energy=-1.278523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802497 -1.121903 0.812874 2 6 0 -0.417888 -0.826537 0.369468 3 6 0 0.341465 0.106779 0.966286 4 6 0 -0.161657 0.841714 2.110662 5 6 0 -1.317010 0.484093 2.694745 6 6 0 -2.105892 -0.685958 2.236883 7 1 0 -0.061086 -1.391398 -0.504473 8 1 0 -2.507365 -0.603423 0.104101 9 1 0 -2.001646 -2.223256 0.719680 10 1 0 0.435849 1.691608 2.471187 11 1 0 -1.714857 1.021280 3.568413 12 1 0 -1.896014 -1.538172 2.942364 13 1 0 -3.202375 -0.458149 2.321460 14 1 0 1.356642 0.344193 0.616487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483575 0.000000 3 C 2.475837 1.343089 0.000000 4 C 2.869217 2.424969 1.450123 0.000000 5 C 2.521182 2.816574 2.424969 1.343089 0.000000 6 C 1.519834 2.521182 2.869217 2.475837 1.483575 7 H 2.200124 1.100067 2.137689 3.440325 3.915330 8 H 1.126064 2.118045 3.059997 3.408380 3.051405 9 H 1.123087 2.140505 3.313615 3.835940 3.420431 10 H 3.959298 3.389269 2.187537 1.099687 2.140230 11 H 3.491978 3.915330 3.440325 2.137689 1.100067 12 H 2.171808 3.051405 3.408380 3.059997 2.118045 13 H 2.162419 3.420431 3.835940 3.313615 2.140505 14 H 3.488290 2.140230 1.099687 2.187537 3.389269 6 7 8 9 10 6 C 0.000000 7 H 3.491978 0.000000 8 H 2.171808 2.641126 0.000000 9 H 2.162419 2.440555 1.805145 0.000000 10 H 3.488290 4.313516 4.419589 4.933084 0.000000 11 H 2.200124 5.014417 3.907581 4.327187 2.505750 12 H 1.126064 3.907581 3.050121 2.328266 4.011368 13 H 1.123087 4.327187 2.328266 2.668905 4.228540 14 H 3.959298 2.505750 4.011368 4.228540 2.470485 11 12 13 14 11 H 0.000000 12 H 2.641126 0.000000 13 H 2.440555 1.805145 0.000000 14 H 4.313516 4.419589 4.933084 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 -0.198001 0.733669 -1.195464 2 6 0 -0.029562 1.407977 0.115234 3 6 0 0.029562 0.724459 1.269875 4 6 0 -0.029562 -0.724459 1.269875 5 6 0 0.029562 -1.407977 0.115234 6 6 0 0.198001 -0.733669 -1.195464 7 1 0 0.005627 2.507202 0.090482 8 1 0 -1.279513 0.829853 -1.493962 9 1 0 0.402664 1.272252 -1.976779 10 1 0 -0.124592 -1.228943 2.242385 11 1 0 -0.005627 -2.507202 0.090482 12 1 0 1.279513 -0.829853 -1.493962 13 1 0 -0.402664 -1.272252 -1.976779 14 1 0 0.124592 1.228943 2.242385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1517472 5.0451256 2.6670019 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 131.7909389013 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 0.006273 Ang= 0.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.80D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277412633818E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.35D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=1.91D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.88D-03 Max=2.47D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.49D-04 Max=3.35D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.05D-05 Max=3.12D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.50D-06 Max=3.48D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.77D-07 Max=3.80D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 8 RMS=7.27D-08 Max=3.14D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.76D-09 Max=3.30D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000051615 -0.000546871 -0.000077727 2 6 0.000184142 0.000292812 -0.000300916 3 6 -0.000020423 0.000010596 0.000049111 4 6 0.000002614 -0.000022603 -0.000049229 5 6 0.000337728 0.000059044 0.000304387 6 6 -0.000527017 0.000156744 0.000073878 7 1 0.000018820 0.000014216 0.000046752 8 1 -0.000010791 -0.000024622 0.000030105 9 1 0.000093886 -0.000014032 -0.000020690 10 1 -0.000016949 -0.000021448 -0.000025020 11 1 0.000020662 0.000012404 -0.000046489 12 1 -0.000026595 -0.000000585 -0.000030353 13 1 0.000022004 0.000092168 0.000021461 14 1 -0.000026466 -0.000007823 0.000024731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546871 RMS 0.000159776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000374911 RMS 0.000083058 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. Second derivative matrix not updated -- analytic derivatives used. DE= -1.37D-04 DEPred=-1.28D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.4000D+00 9.9468D-01 Trust test= 1.07D+00 RLast= 3.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00095 0.00651 0.01107 0.01710 0.02056 Eigenvalues --- 0.02796 0.02797 0.03879 0.04000 0.04114 Eigenvalues --- 0.04442 0.08521 0.08720 0.08863 0.10452 Eigenvalues --- 0.11096 0.11357 0.11594 0.11624 0.17047 Eigenvalues --- 0.17878 0.18756 0.31588 0.31711 0.32105 Eigenvalues --- 0.33239 0.35426 0.35673 0.36382 0.36823 Eigenvalues --- 0.40651 0.44339 0.46764 0.50421 0.72658 Eigenvalues --- 0.79625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.51367299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61938 -0.63719 0.01781 Iteration 1 RMS(Cart)= 0.02281183 RMS(Int)= 0.00031319 Iteration 2 RMS(Cart)= 0.00031581 RMS(Int)= 0.00018241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018241 ClnCor: largest displacement from symmetrization is 5.61D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80355 0.00028 -0.00046 0.00021 -0.00032 2.80323 R2 2.87207 0.00037 0.00087 0.00026 0.00096 2.87303 R3 2.12795 -0.00002 0.00031 -0.00026 0.00004 2.12800 R4 2.12233 0.00000 0.00068 -0.00023 0.00045 2.12278 R5 2.53807 -0.00001 -0.00038 -0.00012 -0.00042 2.53765 R6 2.07883 -0.00004 0.00038 -0.00010 0.00029 2.07911 R7 2.74034 -0.00004 -0.00095 -0.00008 -0.00087 2.73947 R8 2.07811 -0.00003 0.00012 -0.00004 0.00008 2.07818 R9 2.53807 -0.00001 -0.00038 -0.00012 -0.00042 2.53765 R10 2.07811 -0.00003 0.00012 -0.00004 0.00008 2.07818 R11 2.80355 0.00028 -0.00046 0.00021 -0.00032 2.80323 R12 2.07883 -0.00004 0.00038 -0.00010 0.00029 2.07911 R13 2.12795 -0.00002 0.00031 -0.00026 0.00004 2.12800 R14 2.12233 0.00000 0.00068 -0.00023 0.00045 2.12278 A1 1.99241 -0.00004 0.00648 -0.00002 0.00571 1.99812 A2 1.88012 -0.00003 -0.00098 0.00002 -0.00073 1.87939 A3 1.91339 0.00002 -0.00354 -0.00001 -0.00333 1.91006 A4 1.90998 -0.00004 -0.00065 -0.00044 -0.00095 1.90903 A5 1.90037 0.00009 -0.00067 0.00020 -0.00020 1.90017 A6 1.86325 0.00000 -0.00108 0.00026 -0.00093 1.86232 A7 2.13318 -0.00001 0.00411 -0.00003 0.00366 2.13684 A8 2.02408 0.00003 -0.00243 0.00000 -0.00223 2.02185 A9 2.12523 -0.00002 -0.00155 0.00005 -0.00130 2.12393 A10 2.10215 0.00009 0.00103 0.00007 0.00091 2.10306 A11 2.13011 -0.00003 -0.00081 0.00009 -0.00063 2.12948 A12 2.05093 -0.00005 -0.00022 -0.00016 -0.00028 2.05064 A13 2.10215 0.00009 0.00103 0.00007 0.00091 2.10306 A14 2.05093 -0.00005 -0.00022 -0.00016 -0.00028 2.05064 A15 2.13011 -0.00003 -0.00081 0.00009 -0.00063 2.12948 A16 2.13318 -0.00001 0.00411 -0.00003 0.00366 2.13684 A17 2.12523 -0.00002 -0.00155 0.00005 -0.00130 2.12393 A18 2.02408 0.00003 -0.00243 0.00000 -0.00223 2.02185 A19 1.99241 -0.00004 0.00648 -0.00002 0.00571 1.99812 A20 1.90998 -0.00004 -0.00065 -0.00044 -0.00095 1.90903 A21 1.90037 0.00009 -0.00067 0.00020 -0.00020 1.90017 A22 1.88012 -0.00003 -0.00098 0.00002 -0.00073 1.87939 A23 1.91339 0.00002 -0.00354 -0.00001 -0.00333 1.91006 A24 1.86325 0.00000 -0.00108 0.00026 -0.00093 1.86232 D1 -0.36516 0.00012 0.03427 0.00042 0.03479 -0.33037 D2 2.81594 0.00007 0.03099 0.00008 0.03112 2.84706 D3 1.75970 0.00002 0.03695 -0.00014 0.03679 1.79649 D4 -1.34239 -0.00003 0.03367 -0.00048 0.03313 -1.30926 D5 -2.50230 0.00001 0.03324 0.00017 0.03354 -2.46875 D6 0.67880 -0.00003 0.02996 -0.00017 0.02988 0.70868 D7 0.50521 -0.00018 -0.04824 -0.00019 -0.04845 0.45676 D8 -1.60313 -0.00008 -0.05087 0.00012 -0.05070 -1.65382 D9 2.64945 -0.00012 -0.04883 -0.00006 -0.04895 2.60050 D10 -1.60313 -0.00008 -0.05087 0.00012 -0.05070 -1.65382 D11 2.57172 0.00001 -0.05351 0.00042 -0.05295 2.51877 D12 0.54111 -0.00002 -0.05147 0.00025 -0.05120 0.48991 D13 2.64945 -0.00012 -0.04883 -0.00006 -0.04895 2.60050 D14 0.54111 -0.00002 -0.05147 0.00025 -0.05120 0.48991 D15 -1.48950 -0.00005 -0.04943 0.00007 -0.04945 -1.53895 D16 0.03346 -0.00001 -0.00230 -0.00083 -0.00312 0.03035 D17 -3.10936 -0.00003 -0.00130 -0.00156 -0.00289 -3.11225 D18 3.13328 0.00004 0.00116 -0.00047 0.00075 3.13403 D19 -0.00954 0.00002 0.00216 -0.00120 0.00098 -0.00856 D20 0.15032 -0.00003 -0.01546 0.00105 -0.01446 0.13586 D21 -2.99010 -0.00001 -0.01641 0.00175 -0.01468 -3.00478 D22 -2.99010 -0.00001 -0.01641 0.00175 -0.01468 -3.00478 D23 0.15267 0.00001 -0.01736 0.00245 -0.01490 0.13777 D24 0.03346 -0.00001 -0.00230 -0.00083 -0.00312 0.03035 D25 3.13328 0.00004 0.00116 -0.00047 0.00075 3.13403 D26 -3.10936 -0.00003 -0.00130 -0.00156 -0.00289 -3.11225 D27 -0.00954 0.00002 0.00216 -0.00120 0.00098 -0.00856 D28 -0.36516 0.00012 0.03427 0.00042 0.03479 -0.33037 D29 1.75970 0.00002 0.03695 -0.00014 0.03679 1.79649 D30 -2.50230 0.00001 0.03324 0.00017 0.03354 -2.46875 D31 2.81594 0.00007 0.03099 0.00008 0.03112 2.84706 D32 -1.34239 -0.00003 0.03367 -0.00048 0.03313 -1.30926 D33 0.67880 -0.00003 0.02996 -0.00017 0.02988 0.70868 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.078546 0.001800 NO RMS Displacement 0.022796 0.001200 NO Predicted change in Energy=-2.579204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797060 -1.132693 0.817180 2 6 0 -0.420130 -0.818208 0.363682 3 6 0 0.339320 0.114582 0.960701 4 6 0 -0.155278 0.836766 2.116275 5 6 0 -1.310182 0.478855 2.700562 6 6 0 -2.113817 -0.676845 2.232561 7 1 0 -0.067269 -1.373005 -0.518458 8 1 0 -2.513660 -0.644988 0.098362 9 1 0 -1.970730 -2.240145 0.744708 10 1 0 0.448701 1.678234 2.485789 11 1 0 -1.700253 1.008565 3.582454 12 1 0 -1.936957 -1.528456 2.947788 13 1 0 -3.206210 -0.423003 2.296612 14 1 0 1.349196 0.361212 0.601921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483407 0.000000 3 C 2.477985 1.342868 0.000000 4 C 2.874345 2.425009 1.449664 0.000000 5 C 2.526117 2.817016 2.425009 1.342868 0.000000 6 C 1.520341 2.526117 2.874345 2.477985 1.483407 7 H 2.198603 1.100218 2.136853 3.439862 3.916160 8 H 1.126087 2.117373 3.075723 3.439408 3.079419 9 H 1.123326 2.138094 3.305711 3.826805 3.413891 10 H 3.965981 3.389753 2.186976 1.099727 2.139698 11 H 3.498728 3.916160 3.439862 2.136853 1.100218 12 H 2.171564 3.079419 3.439408 3.075723 2.117373 13 H 2.162888 3.413891 3.826805 3.305711 2.138094 14 H 3.489558 2.139698 1.099727 2.186976 3.389753 6 7 8 9 10 6 C 0.000000 7 H 3.498728 0.000000 8 H 2.171564 2.625892 0.000000 9 H 2.162888 2.443498 1.804733 0.000000 10 H 3.489558 4.312978 4.457886 4.923281 0.000000 11 H 2.198603 5.015575 3.941416 4.322045 2.503823 12 H 1.126087 3.941416 3.038475 2.315428 4.023390 13 H 1.123326 4.322045 2.315428 2.690134 4.220113 14 H 3.965981 2.503823 4.023390 4.220113 2.468683 11 12 13 14 11 H 0.000000 12 H 2.625892 0.000000 13 H 2.443498 1.804733 0.000000 14 H 4.312978 4.457886 4.923281 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 -0.178991 0.738797 -1.197832 2 6 0 -0.026694 1.408255 0.117132 3 6 0 0.026694 0.724340 1.271560 4 6 0 -0.026694 -0.724340 1.271560 5 6 0 0.026694 -1.408255 0.117132 6 6 0 0.178991 -0.738797 -1.197832 7 1 0 0.005199 2.507782 0.094693 8 1 0 -1.249734 0.863855 -1.523316 9 1 0 0.454218 1.266054 -1.961317 10 1 0 -0.112493 -1.229205 2.244777 11 1 0 -0.005199 -2.507782 0.094693 12 1 0 1.249734 -0.863855 -1.523316 13 1 0 -0.454218 -1.266054 -1.961317 14 1 0 0.112493 1.229205 2.244777 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1496922 5.0389418 2.6589857 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 131.7494299944 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003645 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.04D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277138783080E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.37D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.01D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.47D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.50D-04 Max=3.32D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.19D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.51D-06 Max=3.56D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.80D-07 Max=3.82D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.29D-08 Max=3.17D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.35D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000019702 -0.000148559 -0.000021394 2 6 0.000057583 0.000079201 -0.000080428 3 6 -0.000011139 -0.000000670 0.000012238 4 6 -0.000004686 -0.000009999 -0.000012343 5 6 0.000094274 0.000023184 0.000081438 6 6 -0.000145298 0.000037312 0.000020297 7 1 0.000005455 0.000007152 0.000013394 8 1 -0.000002068 -0.000003322 0.000016158 9 1 0.000026163 -0.000002584 0.000002993 10 1 -0.000004860 -0.000006856 -0.000008304 11 1 0.000008798 0.000002458 -0.000013299 12 1 -0.000003707 -0.000000572 -0.000016196 13 1 0.000007441 0.000025241 -0.000002769 14 1 -0.000008254 -0.000001986 0.000008217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148559 RMS 0.000043982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087549 RMS 0.000022092 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. Second derivative matrix not updated -- analytic derivatives used. DE= -2.74D-05 DEPred=-2.58D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.7788D-01 Trust test= 1.06D+00 RLast= 1.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00644 0.01104 0.01714 0.02053 Eigenvalues --- 0.02790 0.02792 0.03876 0.03987 0.04105 Eigenvalues --- 0.04395 0.08586 0.08775 0.08916 0.10542 Eigenvalues --- 0.11115 0.11378 0.11605 0.11646 0.17017 Eigenvalues --- 0.17841 0.18753 0.31570 0.31691 0.32078 Eigenvalues --- 0.33196 0.35418 0.35661 0.36378 0.36817 Eigenvalues --- 0.40669 0.44335 0.46875 0.50489 0.72790 Eigenvalues --- 0.79634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.97210596D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39361 -0.41094 0.01856 -0.00123 Iteration 1 RMS(Cart)= 0.00837815 RMS(Int)= 0.00004806 Iteration 2 RMS(Cart)= 0.00004268 RMS(Int)= 0.00003356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003356 ClnCor: largest displacement from symmetrization is 6.77D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80323 0.00008 -0.00012 0.00001 -0.00012 2.80312 R2 2.87303 0.00009 0.00035 0.00000 0.00032 2.87334 R3 2.12800 -0.00001 0.00001 -0.00002 -0.00001 2.12799 R4 2.12278 0.00000 0.00016 0.00000 0.00016 2.12294 R5 2.53765 -0.00001 -0.00015 -0.00001 -0.00015 2.53750 R6 2.07911 -0.00001 0.00010 -0.00001 0.00009 2.07920 R7 2.73947 -0.00001 -0.00032 -0.00001 -0.00029 2.73917 R8 2.07818 -0.00001 0.00003 0.00000 0.00003 2.07821 R9 2.53765 -0.00001 -0.00015 -0.00001 -0.00015 2.53750 R10 2.07818 -0.00001 0.00003 0.00000 0.00003 2.07821 R11 2.80323 0.00008 -0.00012 0.00001 -0.00012 2.80312 R12 2.07911 -0.00001 0.00010 -0.00001 0.00009 2.07920 R13 2.12800 -0.00001 0.00001 -0.00002 -0.00001 2.12799 R14 2.12278 0.00000 0.00016 0.00000 0.00016 2.12294 A1 1.99812 -0.00001 0.00209 0.00001 0.00196 2.00007 A2 1.87939 0.00000 -0.00026 0.00003 -0.00019 1.87921 A3 1.91006 0.00001 -0.00122 0.00001 -0.00117 1.90889 A4 1.90903 -0.00002 -0.00035 -0.00006 -0.00038 1.90865 A5 1.90017 0.00002 -0.00007 -0.00009 -0.00011 1.90006 A6 1.86232 0.00001 -0.00034 0.00011 -0.00025 1.86207 A7 2.13684 -0.00001 0.00134 -0.00003 0.00123 2.13807 A8 2.02185 0.00001 -0.00082 0.00003 -0.00075 2.02110 A9 2.12393 -0.00001 -0.00047 -0.00001 -0.00044 2.12348 A10 2.10306 0.00003 0.00033 0.00002 0.00032 2.10338 A11 2.12948 -0.00001 -0.00023 0.00000 -0.00021 2.12928 A12 2.05064 -0.00002 -0.00011 -0.00002 -0.00011 2.05053 A13 2.10306 0.00003 0.00033 0.00002 0.00032 2.10338 A14 2.05064 -0.00002 -0.00011 -0.00002 -0.00011 2.05053 A15 2.12948 -0.00001 -0.00023 0.00000 -0.00021 2.12928 A16 2.13684 -0.00001 0.00134 -0.00003 0.00123 2.13807 A17 2.12393 -0.00001 -0.00047 -0.00001 -0.00044 2.12348 A18 2.02185 0.00001 -0.00082 0.00003 -0.00075 2.02110 A19 1.99812 -0.00001 0.00209 0.00001 0.00196 2.00007 A20 1.90903 -0.00002 -0.00035 -0.00006 -0.00038 1.90865 A21 1.90017 0.00002 -0.00007 -0.00009 -0.00011 1.90006 A22 1.87939 0.00000 -0.00026 0.00003 -0.00019 1.87921 A23 1.91006 0.00001 -0.00122 0.00001 -0.00117 1.90889 A24 1.86232 0.00001 -0.00034 0.00011 -0.00025 1.86207 D1 -0.33037 0.00003 0.01281 -0.00001 0.01282 -0.31755 D2 2.84706 0.00002 0.01147 0.00004 0.01151 2.85857 D3 1.79649 0.00000 0.01354 -0.00006 0.01348 1.80997 D4 -1.30926 -0.00001 0.01220 -0.00001 0.01217 -1.29709 D5 -2.46875 0.00001 0.01236 0.00009 0.01247 -2.45628 D6 0.70868 0.00000 0.01101 0.00014 0.01116 0.71984 D7 0.45676 -0.00005 -0.01783 0.00001 -0.01783 0.43893 D8 -1.65382 -0.00002 -0.01866 0.00001 -0.01864 -1.67246 D9 2.60050 -0.00003 -0.01802 -0.00004 -0.01806 2.58243 D10 -1.65382 -0.00002 -0.01866 0.00001 -0.01864 -1.67246 D11 2.51877 0.00000 -0.01949 0.00001 -0.01945 2.49932 D12 0.48991 -0.00001 -0.01884 -0.00004 -0.01888 0.47103 D13 2.60050 -0.00003 -0.01802 -0.00004 -0.01806 2.58243 D14 0.48991 -0.00001 -0.01884 -0.00004 -0.01888 0.47103 D15 -1.53895 -0.00001 -0.01820 -0.00008 -0.01830 -1.55726 D16 0.03035 0.00000 -0.00117 0.00003 -0.00114 0.02920 D17 -3.11225 -0.00001 -0.00111 0.00004 -0.00107 -3.11332 D18 3.13403 0.00001 0.00025 -0.00002 0.00023 3.13426 D19 -0.00856 0.00000 0.00031 -0.00001 0.00030 -0.00826 D20 0.13586 -0.00001 -0.00529 -0.00004 -0.00533 0.13052 D21 -3.00478 0.00000 -0.00535 -0.00005 -0.00540 -3.01018 D22 -3.00478 0.00000 -0.00535 -0.00005 -0.00540 -3.01018 D23 0.13777 0.00000 -0.00541 -0.00006 -0.00547 0.13230 D24 0.03035 0.00000 -0.00117 0.00003 -0.00114 0.02920 D25 3.13403 0.00001 0.00025 -0.00002 0.00023 3.13426 D26 -3.11225 -0.00001 -0.00111 0.00004 -0.00107 -3.11332 D27 -0.00856 0.00000 0.00031 -0.00001 0.00030 -0.00826 D28 -0.33037 0.00003 0.01281 -0.00001 0.01282 -0.31755 D29 1.79649 0.00000 0.01354 -0.00006 0.01348 1.80997 D30 -2.46875 0.00001 0.01236 0.00009 0.01247 -2.45628 D31 2.84706 0.00002 0.01147 0.00004 0.01151 2.85857 D32 -1.30926 -0.00001 0.01220 -0.00001 0.01217 -1.29709 D33 0.70868 0.00000 0.01101 0.00014 0.01116 0.71984 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.028943 0.001800 NO RMS Displacement 0.008377 0.001200 NO Predicted change in Energy=-2.441656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795041 -1.136600 0.818815 2 6 0 -0.421017 -0.815189 0.361577 3 6 0 0.338462 0.117416 0.958671 4 6 0 -0.152991 0.834895 2.118314 5 6 0 -1.307736 0.476889 2.702676 6 6 0 -2.116667 -0.673499 2.230920 7 1 0 -0.069684 -1.366262 -0.523563 8 1 0 -2.515821 -0.660304 0.096542 9 1 0 -1.959318 -2.246049 0.754108 10 1 0 0.453382 1.673224 2.491067 11 1 0 -1.694954 1.003766 3.587578 12 1 0 -1.951982 -1.524727 2.949495 13 1 0 -3.207319 -0.410151 2.287280 14 1 0 1.346356 0.367463 0.596655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.478700 1.342789 0.000000 4 C 2.876077 2.425024 1.449509 0.000000 5 C 2.527795 2.817176 2.425024 1.342789 0.000000 6 C 1.520508 2.527795 2.876077 2.478700 1.483346 7 H 2.198086 1.100268 2.136563 3.439702 3.916452 8 H 1.126082 2.117177 3.081403 3.450529 3.089436 9 H 1.123410 2.137244 3.302667 3.823100 3.411139 10 H 3.968242 3.389912 2.186775 1.099740 2.139517 11 H 3.501034 3.916452 3.439702 2.136563 1.100268 12 H 2.171421 3.089436 3.450529 3.081403 2.117177 13 H 2.163018 3.411139 3.823100 3.302667 2.137244 14 H 3.489976 2.139517 1.099740 2.186775 3.389912 6 7 8 9 10 6 C 0.000000 7 H 3.501034 0.000000 8 H 2.171421 2.620399 0.000000 9 H 2.163018 2.444829 1.804627 0.000000 10 H 3.489976 4.312780 4.471607 4.919233 0.000000 11 H 2.198086 5.015976 3.953516 4.319692 2.503169 12 H 1.126082 3.953516 3.033889 2.310861 4.027757 13 H 1.123410 4.319692 2.310861 2.697896 4.216956 14 H 3.968242 2.503169 4.027757 4.216956 2.468038 11 12 13 14 11 H 0.000000 12 H 2.620399 0.000000 13 H 2.444829 1.804627 0.000000 14 H 4.312780 4.471607 4.919233 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 -0.171992 0.740544 -1.198629 2 6 0 -0.025638 1.408355 0.117777 3 6 0 0.025638 0.724301 1.272126 4 6 0 -0.025638 -0.724301 1.272126 5 6 0 0.025638 -1.408355 0.117777 6 6 0 0.171992 -0.740544 -1.198629 7 1 0 0.004989 2.507983 0.096137 8 1 0 -1.238407 0.876053 -1.533975 9 1 0 0.473066 1.263277 -1.955399 10 1 0 -0.108045 -1.229280 2.245591 11 1 0 -0.004989 -2.507983 0.096137 12 1 0 1.238407 -0.876053 -1.533975 13 1 0 -0.473066 -1.263277 -1.955399 14 1 0 0.108045 1.229280 2.245591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489978 5.0368967 2.6562765 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 131.7356018659 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001337 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=3.93D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277113639384E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.05D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.21D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.82D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.29D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000004821 -0.000024977 -0.000003427 2 6 0.000010996 0.000013950 -0.000013967 3 6 -0.000002438 -0.000000198 0.000002800 4 6 -0.000001072 -0.000002169 -0.000002823 5 6 0.000016926 0.000004876 0.000014152 6 6 -0.000024993 0.000004876 0.000003228 7 1 0.000001204 0.000001356 0.000002508 8 1 -0.000000633 -0.000000573 0.000003230 9 1 0.000004870 -0.000000456 0.000000809 10 1 -0.000000909 -0.000001272 -0.000001463 11 1 0.000001731 0.000000623 -0.000002488 12 1 -0.000000739 -0.000000352 -0.000003239 13 1 0.000001410 0.000004691 -0.000000767 14 1 -0.000001533 -0.000000374 0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024993 RMS 0.000007663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014776 RMS 0.000003893 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. Second derivative matrix not updated -- analytic derivatives used. DE= -2.51D-06 DEPred=-2.44D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 2.4000D+00 2.1304D-01 Trust test= 1.03D+00 RLast= 7.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03983 0.04102 Eigenvalues --- 0.04379 0.08610 0.08795 0.08935 0.10574 Eigenvalues --- 0.11122 0.11385 0.11609 0.11653 0.17007 Eigenvalues --- 0.17828 0.18754 0.31565 0.31686 0.32069 Eigenvalues --- 0.33181 0.35415 0.35657 0.36377 0.36815 Eigenvalues --- 0.40678 0.44335 0.46913 0.50515 0.72837 Eigenvalues --- 0.79639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00974751D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25467 -0.26781 0.01271 0.00039 0.00004 Iteration 1 RMS(Cart)= 0.00181157 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 4.98D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80312 0.00001 -0.00002 0.00000 -0.00002 2.80310 R2 2.87334 0.00001 0.00007 0.00000 0.00007 2.87341 R3 2.12799 0.00000 0.00000 0.00000 0.00000 2.12798 R4 2.12294 0.00000 0.00003 0.00000 0.00003 2.12297 R5 2.53750 0.00000 -0.00003 0.00000 -0.00003 2.53747 R6 2.07920 0.00000 0.00002 0.00000 0.00002 2.07922 R7 2.73917 0.00000 -0.00006 0.00000 -0.00006 2.73911 R8 2.07821 0.00000 0.00001 0.00000 0.00001 2.07821 R9 2.53750 0.00000 -0.00003 0.00000 -0.00003 2.53747 R10 2.07821 0.00000 0.00001 0.00000 0.00001 2.07821 R11 2.80312 0.00001 -0.00002 0.00000 -0.00002 2.80310 R12 2.07920 0.00000 0.00002 0.00000 0.00002 2.07922 R13 2.12799 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.12294 0.00000 0.00003 0.00000 0.00003 2.12297 A1 2.00007 0.00000 0.00042 0.00000 0.00041 2.00048 A2 1.87921 0.00000 -0.00004 0.00001 -0.00003 1.87918 A3 1.90889 0.00000 -0.00025 -0.00001 -0.00026 1.90863 A4 1.90865 0.00000 -0.00009 0.00000 -0.00008 1.90856 A5 1.90006 0.00000 -0.00002 0.00000 -0.00002 1.90004 A6 1.86207 0.00000 -0.00005 0.00000 -0.00005 1.86201 A7 2.13807 0.00000 0.00026 0.00000 0.00026 2.13833 A8 2.02110 0.00000 -0.00016 0.00000 -0.00016 2.02094 A9 2.12348 0.00000 -0.00009 0.00000 -0.00009 2.12339 A10 2.10338 0.00000 0.00007 0.00000 0.00007 2.10344 A11 2.12928 0.00000 -0.00004 0.00000 -0.00004 2.12923 A12 2.05053 0.00000 -0.00002 0.00000 -0.00002 2.05051 A13 2.10338 0.00000 0.00007 0.00000 0.00007 2.10344 A14 2.05053 0.00000 -0.00002 0.00000 -0.00002 2.05051 A15 2.12928 0.00000 -0.00004 0.00000 -0.00004 2.12923 A16 2.13807 0.00000 0.00026 0.00000 0.00026 2.13833 A17 2.12348 0.00000 -0.00009 0.00000 -0.00009 2.12339 A18 2.02110 0.00000 -0.00016 0.00000 -0.00016 2.02094 A19 2.00007 0.00000 0.00042 0.00000 0.00041 2.00048 A20 1.90865 0.00000 -0.00009 0.00000 -0.00008 1.90856 A21 1.90006 0.00000 -0.00002 0.00000 -0.00002 1.90004 A22 1.87921 0.00000 -0.00004 0.00001 -0.00003 1.87918 A23 1.90889 0.00000 -0.00025 -0.00001 -0.00026 1.90863 A24 1.86207 0.00000 -0.00005 0.00000 -0.00005 1.86201 D1 -0.31755 0.00001 0.00278 0.00000 0.00277 -0.31478 D2 2.85857 0.00000 0.00249 -0.00001 0.00248 2.86106 D3 1.80997 0.00000 0.00292 0.00000 0.00292 1.81289 D4 -1.29709 0.00000 0.00263 0.00000 0.00263 -1.29446 D5 -2.45628 0.00000 0.00270 0.00000 0.00271 -2.45357 D6 0.71984 0.00000 0.00242 0.00000 0.00242 0.72226 D7 0.43893 -0.00001 -0.00386 0.00001 -0.00385 0.43508 D8 -1.67246 0.00000 -0.00404 0.00000 -0.00404 -1.67650 D9 2.58243 -0.00001 -0.00391 0.00000 -0.00392 2.57851 D10 -1.67246 0.00000 -0.00404 0.00000 -0.00404 -1.67650 D11 2.49932 0.00000 -0.00421 -0.00001 -0.00422 2.49510 D12 0.47103 0.00000 -0.00409 -0.00001 -0.00410 0.46693 D13 2.58243 -0.00001 -0.00391 0.00000 -0.00392 2.57851 D14 0.47103 0.00000 -0.00409 -0.00001 -0.00410 0.46693 D15 -1.55726 0.00000 -0.00397 -0.00001 -0.00398 -1.56124 D16 0.02920 0.00000 -0.00025 -0.00001 -0.00025 0.02895 D17 -3.11332 0.00000 -0.00023 0.00000 -0.00024 -3.11356 D18 3.13426 0.00000 0.00005 0.00000 0.00005 3.13432 D19 -0.00826 0.00000 0.00006 0.00000 0.00007 -0.00819 D20 0.13052 0.00000 -0.00116 0.00001 -0.00115 0.12938 D21 -3.01018 0.00000 -0.00117 0.00001 -0.00116 -3.01134 D22 -3.01018 0.00000 -0.00117 0.00001 -0.00116 -3.01134 D23 0.13230 0.00000 -0.00118 0.00001 -0.00118 0.13113 D24 0.02920 0.00000 -0.00025 -0.00001 -0.00025 0.02895 D25 3.13426 0.00000 0.00005 0.00000 0.00005 3.13432 D26 -3.11332 0.00000 -0.00023 0.00000 -0.00024 -3.11356 D27 -0.00826 0.00000 0.00006 0.00000 0.00007 -0.00819 D28 -0.31755 0.00001 0.00278 0.00000 0.00277 -0.31478 D29 1.80997 0.00000 0.00292 0.00000 0.00292 1.81289 D30 -2.45628 0.00000 0.00270 0.00000 0.00271 -2.45357 D31 2.85857 0.00000 0.00249 -0.00001 0.00248 2.86106 D32 -1.29709 0.00000 0.00263 0.00000 0.00263 -1.29446 D33 0.71984 0.00000 0.00242 0.00000 0.00242 0.72226 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006270 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-8.167348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794606 -1.137439 0.819172 2 6 0 -0.421214 -0.814536 0.361123 3 6 0 0.338272 0.118027 0.958235 4 6 0 -0.152500 0.834488 2.118753 5 6 0 -1.307208 0.476458 2.703133 6 6 0 -2.117278 -0.672778 2.230562 7 1 0 -0.070214 -1.364805 -0.524662 8 1 0 -2.516285 -0.663622 0.096169 9 1 0 -1.956840 -2.247304 0.756150 10 1 0 0.454389 1.672137 2.492201 11 1 0 -1.693812 1.002722 3.588681 12 1 0 -1.955236 -1.523915 2.949843 13 1 0 -3.207535 -0.407371 2.285254 14 1 0 1.345736 0.368811 0.595524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483334 0.000000 3 C 2.478851 1.342772 0.000000 4 C 2.876442 2.425026 1.449475 0.000000 5 C 2.528148 2.817208 2.425026 1.342772 0.000000 6 C 1.520543 2.528148 2.876442 2.478851 1.483334 7 H 2.197979 1.100278 2.136500 3.439666 3.916512 8 H 1.126080 2.117144 3.082633 3.452920 3.091587 9 H 1.123429 2.137058 3.301995 3.822273 3.410520 10 H 3.968718 3.389944 2.186732 1.099743 2.139478 11 H 3.501519 3.916512 3.439666 2.136500 1.100278 12 H 2.171388 3.091587 3.452920 3.082633 2.117144 13 H 2.163045 3.410520 3.822273 3.301995 2.137058 14 H 3.490065 2.139478 1.099743 2.186732 3.389944 6 7 8 9 10 6 C 0.000000 7 H 3.501519 0.000000 8 H 2.171388 2.619227 0.000000 9 H 2.163045 2.445126 1.804606 0.000000 10 H 3.490065 4.312736 4.474555 4.918325 0.000000 11 H 2.197979 5.016059 3.956110 4.319154 2.503029 12 H 1.126080 3.956110 3.032876 2.309888 4.028706 13 H 1.123429 4.319154 2.309888 2.699583 4.216263 14 H 3.968718 2.503029 4.028706 4.216263 2.467903 11 12 13 14 11 H 0.000000 12 H 2.619227 0.000000 13 H 2.445126 1.804606 0.000000 14 H 4.312736 4.474555 4.918325 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 -0.170480 0.740911 -1.198797 2 6 0 -0.025411 1.408375 0.117913 3 6 0 0.025411 0.724292 1.272246 4 6 0 -0.025411 -0.724292 1.272246 5 6 0 0.025411 -1.408375 0.117913 6 6 0 0.170480 -0.740911 -1.198797 7 1 0 0.004945 2.508025 0.096443 8 1 0 -1.235930 0.878670 -1.536279 9 1 0 0.477135 1.262648 -1.954098 10 1 0 -0.107088 -1.229296 2.245762 11 1 0 -0.004945 -2.508025 0.096443 12 1 0 1.235930 -0.878670 -1.536279 13 1 0 -0.477135 -1.262648 -1.954098 14 1 0 0.107088 1.229296 2.245762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488558 5.0364639 2.6557072 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 131.7326995118 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=8.56D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112815263E-01 A.U. after 9 cycles NFock= 8 Conv=0.20D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.22D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.83D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.30D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000193 -0.000000598 -0.000000094 2 6 0.000000342 0.000000356 -0.000000347 3 6 -0.000000092 -0.000000014 0.000000081 4 6 -0.000000047 -0.000000080 -0.000000082 5 6 0.000000455 0.000000182 0.000000352 6 6 -0.000000628 0.000000045 0.000000088 7 1 0.000000039 0.000000046 0.000000072 8 1 -0.000000026 -0.000000010 0.000000108 9 1 0.000000137 -0.000000010 0.000000043 10 1 -0.000000025 -0.000000038 -0.000000042 11 1 0.000000058 0.000000019 -0.000000072 12 1 -0.000000018 -0.000000019 -0.000000109 13 1 0.000000043 0.000000131 -0.000000042 14 1 -0.000000045 -0.000000009 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000628 RMS 0.000000199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000415 RMS 0.000000103 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. Second derivative matrix not updated -- analytic derivatives used. DE= -8.24D-08 DEPred=-8.17D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.54D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04101 Eigenvalues --- 0.04376 0.08615 0.08799 0.08939 0.10582 Eigenvalues --- 0.11123 0.11386 0.11610 0.11654 0.17004 Eigenvalues --- 0.17825 0.18754 0.31564 0.31685 0.32067 Eigenvalues --- 0.33178 0.35414 0.35656 0.36377 0.36814 Eigenvalues --- 0.40680 0.44335 0.46921 0.50521 0.72847 Eigenvalues --- 0.79640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.61882813D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.05802 -0.06301 0.00452 0.00048 0.00000 Iteration 1 RMS(Cart)= 0.00005260 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.80D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R2 2.87341 0.00000 0.00000 0.00000 0.00000 2.87341 R3 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R4 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R5 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R6 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R7 2.73911 0.00000 0.00000 0.00000 0.00000 2.73911 R8 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R9 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R10 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R11 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R12 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R13 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A1 2.00048 0.00000 0.00001 0.00000 0.00001 2.00050 A2 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A3 1.90863 0.00000 -0.00001 0.00000 -0.00001 1.90862 A4 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A5 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A6 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 A7 2.13833 0.00000 0.00001 0.00000 0.00001 2.13834 A8 2.02094 0.00000 0.00000 0.00000 0.00000 2.02094 A9 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A10 2.10344 0.00000 0.00000 0.00000 0.00000 2.10345 A11 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A12 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A13 2.10344 0.00000 0.00000 0.00000 0.00000 2.10345 A14 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A15 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A16 2.13833 0.00000 0.00001 0.00000 0.00001 2.13834 A17 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A18 2.02094 0.00000 0.00000 0.00000 0.00000 2.02094 A19 2.00048 0.00000 0.00001 0.00000 0.00001 2.00050 A20 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A21 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A22 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A23 1.90863 0.00000 -0.00001 0.00000 -0.00001 1.90862 A24 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 D1 -0.31478 0.00000 0.00008 0.00000 0.00008 -0.31470 D2 2.86106 0.00000 0.00007 0.00000 0.00007 2.86113 D3 1.81289 0.00000 0.00008 0.00000 0.00008 1.81298 D4 -1.29446 0.00000 0.00008 0.00000 0.00008 -1.29438 D5 -2.45357 0.00000 0.00008 0.00000 0.00008 -2.45349 D6 0.72226 0.00000 0.00007 0.00000 0.00007 0.72233 D7 0.43508 0.00000 -0.00011 0.00000 -0.00011 0.43497 D8 -1.67650 0.00000 -0.00012 0.00000 -0.00012 -1.67662 D9 2.57851 0.00000 -0.00011 0.00000 -0.00011 2.57840 D10 -1.67650 0.00000 -0.00012 0.00000 -0.00012 -1.67662 D11 2.49510 0.00000 -0.00012 0.00000 -0.00012 2.49498 D12 0.46693 0.00000 -0.00012 0.00000 -0.00012 0.46681 D13 2.57851 0.00000 -0.00011 0.00000 -0.00011 2.57840 D14 0.46693 0.00000 -0.00012 0.00000 -0.00012 0.46681 D15 -1.56124 0.00000 -0.00012 0.00000 -0.00012 -1.56135 D16 0.02895 0.00000 -0.00001 0.00000 -0.00001 0.02894 D17 -3.11356 0.00000 -0.00001 0.00000 -0.00001 -3.11357 D18 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D19 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D20 0.12938 0.00000 -0.00003 0.00000 -0.00003 0.12935 D21 -3.01134 0.00000 -0.00003 0.00000 -0.00003 -3.01137 D22 -3.01134 0.00000 -0.00003 0.00000 -0.00003 -3.01137 D23 0.13113 0.00000 -0.00003 0.00000 -0.00003 0.13109 D24 0.02895 0.00000 -0.00001 0.00000 -0.00001 0.02894 D25 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D26 -3.11356 0.00000 -0.00001 0.00000 -0.00001 -3.11357 D27 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D28 -0.31478 0.00000 0.00008 0.00000 0.00008 -0.31470 D29 1.81289 0.00000 0.00008 0.00000 0.00008 1.81298 D30 -2.45357 0.00000 0.00008 0.00000 0.00008 -2.45349 D31 2.86106 0.00000 0.00007 0.00000 0.00007 2.86113 D32 -1.29446 0.00000 0.00008 0.00000 0.00008 -1.29438 D33 0.72226 0.00000 0.00007 0.00000 0.00007 0.72233 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-5.095015D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5205 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3428 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1003 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6193 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.669 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3564 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.3526 -DE/DX = 0.0 ! ! A5 A(6,1,9) 108.8641 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5174 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.7913 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6612 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5185 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.9961 -DE/DX = 0.0 ! ! A12 A(4,3,14) 117.4855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5185 -DE/DX = 0.0 ! ! A14 A(3,4,10) 117.4855 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.9961 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.5174 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.6612 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7913 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6193 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.3526 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.8641 -DE/DX = 0.0 ! ! A22 A(5,6,12) 107.669 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.3564 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6856 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.0356 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 163.9264 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 103.871 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -74.167 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -140.5794 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 41.3826 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 24.9283 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -96.0564 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 147.738 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -96.0564 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 142.9589 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) 26.7533 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 147.738 -DE/DX = 0.0 ! ! D14 D(9,1,6,12) 26.7533 -DE/DX = 0.0 ! ! D15 D(9,1,6,13) -89.4523 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.6586 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -178.3938 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 179.5831 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) -0.4693 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 7.4129 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -172.537 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -172.537 -DE/DX = 0.0 ! ! D23 D(14,3,4,10) 7.5131 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.6586 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.5831 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.3938 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.4693 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0356 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 103.871 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -140.5794 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 163.9264 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -74.167 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) 41.3826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794606 -1.137439 0.819172 2 6 0 -0.421214 -0.814536 0.361123 3 6 0 0.338272 0.118027 0.958235 4 6 0 -0.152500 0.834488 2.118753 5 6 0 -1.307208 0.476458 2.703133 6 6 0 -2.117278 -0.672778 2.230562 7 1 0 -0.070214 -1.364805 -0.524662 8 1 0 -2.516285 -0.663622 0.096169 9 1 0 -1.956840 -2.247304 0.756150 10 1 0 0.454389 1.672137 2.492201 11 1 0 -1.693812 1.002722 3.588681 12 1 0 -1.955236 -1.523915 2.949843 13 1 0 -3.207535 -0.407371 2.285254 14 1 0 1.345736 0.368811 0.595524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483334 0.000000 3 C 2.478851 1.342772 0.000000 4 C 2.876442 2.425026 1.449475 0.000000 5 C 2.528148 2.817208 2.425026 1.342772 0.000000 6 C 1.520543 2.528148 2.876442 2.478851 1.483334 7 H 2.197979 1.100278 2.136500 3.439666 3.916512 8 H 1.126080 2.117144 3.082633 3.452920 3.091587 9 H 1.123429 2.137058 3.301995 3.822273 3.410520 10 H 3.968718 3.389944 2.186732 1.099743 2.139478 11 H 3.501519 3.916512 3.439666 2.136500 1.100278 12 H 2.171388 3.091587 3.452920 3.082633 2.117144 13 H 2.163045 3.410520 3.822273 3.301995 2.137058 14 H 3.490065 2.139478 1.099743 2.186732 3.389944 6 7 8 9 10 6 C 0.000000 7 H 3.501519 0.000000 8 H 2.171388 2.619227 0.000000 9 H 2.163045 2.445126 1.804606 0.000000 10 H 3.490065 4.312736 4.474555 4.918325 0.000000 11 H 2.197979 5.016059 3.956110 4.319154 2.503029 12 H 1.126080 3.956110 3.032876 2.309888 4.028706 13 H 1.123429 4.319154 2.309888 2.699583 4.216263 14 H 3.968718 2.503029 4.028706 4.216263 2.467903 11 12 13 14 11 H 0.000000 12 H 2.619227 0.000000 13 H 2.445126 1.804606 0.000000 14 H 4.312736 4.474555 4.918325 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 -0.170480 0.740911 -1.198797 2 6 0 -0.025411 1.408375 0.117913 3 6 0 0.025411 0.724292 1.272246 4 6 0 -0.025411 -0.724292 1.272246 5 6 0 0.025411 -1.408375 0.117913 6 6 0 0.170480 -0.740911 -1.198797 7 1 0 0.004945 2.508025 0.096443 8 1 0 -1.235930 0.878670 -1.536279 9 1 0 0.477135 1.262648 -1.954098 10 1 0 -0.107088 -1.229296 2.245762 11 1 0 -0.004945 -2.508025 0.096443 12 1 0 1.235930 -0.878670 -1.536279 13 1 0 -0.477135 -1.262648 -1.954098 14 1 0 0.107088 1.229296 2.245762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488558 5.0364639 2.6557072 ********************************************************************** 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) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42071 -1.15737 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61856 -0.56623 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46148 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913750 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872729 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912186 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913750 0.000000 14 H 0.000000 0.872729 Mulliken charges: 1 1 C -0.129145 2 C -0.154910 3 C -0.140043 4 C -0.140043 5 C -0.154910 6 C -0.129145 7 H 0.122764 8 H 0.087814 9 H 0.086250 10 H 0.127271 11 H 0.122764 12 H 0.087814 13 H 0.086250 14 H 0.127271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044919 2 C -0.032146 3 C -0.012773 4 C -0.012773 5 C -0.032146 6 C 0.044919 APT charges: 1 1 C -0.043830 2 C -0.110689 3 C -0.120935 4 C -0.120935 5 C -0.110689 6 C -0.043830 7 H 0.102471 8 H 0.029938 9 H 0.033536 10 H 0.109507 11 H 0.102471 12 H 0.029938 13 H 0.033536 14 H 0.109507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019644 2 C -0.008218 3 C -0.011428 4 C -0.011428 5 C -0.008218 6 C 0.019644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4314 Tot= 0.4314 N-N= 1.317326995118D+02 E-N=-2.214840905256D+02 KE=-2.018626095168D+01 Symmetry A KE=-1.162022878252D+01 Symmetry B KE=-8.566032169169D+00 Exact polarizability: 23.821 -1.480 62.563 0.000 0.000 64.545 Approx polarizability: 15.861 -0.649 41.912 0.000 0.000 48.623 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -1.0283 -0.1826 -0.0676 0.0481 1.0070 1.6452 Low frequencies --- 99.6348 276.8080 457.5820 Diagonal vibrational polarizability: 4.5050486 0.4047519 0.4743275 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 99.6348 276.8080 457.5820 Red. masses -- 1.6774 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2388 IR Inten -- 0.0713 0.0874 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.02 -0.05 -0.01 0.03 0.00 0.00 0.00 2 6 -0.06 0.00 0.01 0.18 0.00 0.00 0.12 0.00 -0.01 3 6 -0.08 0.00 0.01 -0.12 0.01 0.01 -0.17 0.01 0.01 4 6 0.08 0.00 0.01 -0.12 0.01 -0.01 0.17 -0.01 0.01 5 6 0.06 0.00 0.01 0.18 0.00 0.00 -0.12 0.00 -0.01 6 6 -0.14 -0.03 -0.02 -0.05 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.17 0.00 0.03 0.49 -0.01 -0.03 0.19 0.00 -0.02 8 1 0.25 0.24 -0.28 -0.14 -0.03 0.28 -0.07 -0.03 0.21 9 1 0.41 -0.05 0.15 -0.25 -0.01 -0.14 -0.16 -0.02 -0.14 10 1 0.21 -0.01 0.02 -0.18 -0.01 -0.02 0.57 -0.03 0.03 11 1 0.17 0.00 0.03 0.49 -0.01 0.03 -0.19 0.00 -0.02 12 1 -0.25 -0.24 -0.28 -0.14 -0.03 -0.28 0.07 0.03 0.21 13 1 -0.41 0.05 0.15 -0.25 -0.01 0.14 0.16 0.02 -0.14 14 1 -0.21 0.01 0.02 -0.18 -0.01 0.02 -0.57 0.03 0.03 4 5 6 B A B Frequencies -- 544.8717 601.0833 721.6313 Red. masses -- 3.6905 5.9205 1.2076 Frc consts -- 0.6455 1.2603 0.3705 IR Inten -- 4.0283 0.1193 56.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.17 0.18 0.03 0.04 0.19 0.04 0.03 -0.02 2 6 -0.03 0.05 0.11 -0.01 0.37 0.01 0.02 0.01 -0.03 3 6 0.01 0.14 0.15 0.00 0.02 -0.22 0.03 -0.04 -0.05 4 6 0.01 0.14 -0.15 0.00 -0.02 -0.22 0.03 -0.04 0.05 5 6 -0.03 0.05 -0.11 0.01 -0.37 0.01 0.02 0.01 0.03 6 6 0.06 -0.17 -0.18 -0.03 -0.04 0.19 0.04 0.03 0.02 7 1 -0.26 0.05 -0.08 -0.14 0.36 0.06 -0.41 0.02 0.07 8 1 -0.03 -0.30 0.35 0.02 -0.01 0.20 -0.08 -0.14 0.25 9 1 -0.11 -0.04 0.12 0.03 -0.15 0.06 -0.25 0.08 -0.21 10 1 -0.11 0.04 -0.20 0.04 0.23 -0.08 -0.34 0.01 0.04 11 1 -0.26 0.05 0.08 0.14 -0.36 0.06 -0.41 0.02 -0.07 12 1 -0.03 -0.30 -0.35 -0.02 0.01 0.20 -0.08 -0.14 -0.25 13 1 -0.11 -0.04 -0.12 -0.03 0.15 0.06 -0.25 0.08 0.21 14 1 -0.11 0.04 0.20 -0.04 -0.23 -0.08 -0.34 0.01 -0.04 7 8 9 B A B Frequencies -- 828.3268 836.2203 967.6347 Red. masses -- 1.3562 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7601 IR Inten -- 31.2907 0.2181 0.2242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.05 0.00 -0.01 0.02 0.01 -0.01 2 6 0.06 -0.04 0.00 0.05 -0.02 0.00 -0.10 0.00 0.01 3 6 0.05 0.03 0.04 0.07 -0.01 0.01 0.08 0.00 0.00 4 6 0.05 0.03 -0.04 -0.07 0.01 0.01 0.08 0.00 0.00 5 6 0.06 -0.04 0.00 -0.05 0.02 0.00 -0.10 0.00 -0.01 6 6 -0.08 -0.01 0.01 -0.05 0.00 -0.01 0.02 0.01 0.01 7 1 -0.16 -0.03 -0.03 -0.62 0.00 0.05 0.50 -0.02 -0.02 8 1 0.04 0.31 -0.18 -0.03 0.00 0.20 -0.01 -0.19 -0.02 9 1 0.20 -0.15 0.11 -0.11 -0.01 -0.14 -0.06 0.11 0.00 10 1 -0.50 0.04 -0.08 0.16 -0.01 0.02 -0.42 0.02 -0.02 11 1 -0.16 -0.03 0.03 0.62 0.00 0.05 0.50 -0.02 0.02 12 1 0.04 0.31 0.18 0.03 0.00 0.20 -0.01 -0.19 0.02 13 1 0.20 -0.15 -0.11 0.11 0.01 -0.14 -0.06 0.11 0.00 14 1 -0.50 0.04 0.08 -0.16 0.01 0.02 -0.42 0.02 0.02 10 11 12 B A A Frequencies -- 973.4657 982.6773 1042.3316 Red. masses -- 4.2489 1.5341 2.1880 Frc consts -- 2.3723 0.8728 1.4006 IR Inten -- 0.9549 0.1625 0.1095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.16 -0.05 -0.02 0.02 0.06 0.13 -0.13 2 6 0.01 0.23 0.00 -0.03 0.00 0.00 -0.07 0.06 0.07 3 6 0.01 -0.12 -0.21 0.14 -0.01 -0.01 0.04 -0.02 0.03 4 6 0.01 -0.12 0.21 -0.14 0.01 -0.01 -0.04 0.02 0.03 5 6 0.01 0.23 0.00 0.03 0.00 0.00 0.07 -0.06 0.07 6 6 -0.04 -0.10 -0.16 0.05 0.02 0.02 -0.06 -0.13 -0.13 7 1 0.04 0.22 0.08 0.15 -0.01 -0.04 0.25 0.06 0.38 8 1 0.05 0.08 -0.01 0.02 -0.01 -0.17 -0.05 0.03 0.15 9 1 0.27 -0.25 0.28 0.09 0.00 0.14 -0.23 0.23 -0.26 10 1 -0.16 -0.13 0.17 0.63 -0.01 0.04 0.10 0.11 0.10 11 1 0.04 0.22 -0.08 -0.15 0.01 -0.04 -0.25 -0.06 0.38 12 1 0.05 0.08 0.01 -0.02 0.01 -0.17 0.05 -0.03 0.15 13 1 0.27 -0.25 -0.28 -0.09 0.00 0.14 0.23 -0.23 -0.26 14 1 -0.16 -0.13 -0.17 -0.63 0.01 0.04 -0.10 -0.11 0.10 13 14 15 A B A Frequencies -- 1076.3468 1098.9614 1156.4014 Red. masses -- 1.9316 1.5015 2.2753 Frc consts -- 1.3185 1.0684 1.7927 IR Inten -- 1.0170 1.8373 0.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.05 -0.01 -0.02 -0.10 -0.02 0.01 -0.07 2 6 -0.11 -0.04 -0.03 0.00 0.09 0.04 0.02 0.13 0.02 3 6 0.04 0.02 0.00 0.01 -0.01 0.05 0.01 0.14 0.12 4 6 -0.04 -0.02 0.00 0.01 -0.01 -0.05 -0.01 -0.14 0.12 5 6 0.11 0.04 -0.03 0.00 0.09 -0.04 -0.02 -0.13 0.02 6 6 -0.14 0.06 0.05 -0.01 -0.02 0.10 0.02 -0.01 -0.07 7 1 0.26 -0.05 -0.30 0.01 0.08 0.11 -0.07 0.12 -0.56 8 1 -0.01 -0.05 0.39 0.00 -0.11 -0.15 0.02 -0.05 -0.19 9 1 -0.09 -0.23 -0.25 -0.02 -0.35 -0.32 -0.05 0.01 -0.11 10 1 0.04 -0.13 -0.06 0.01 -0.38 -0.24 0.00 -0.24 0.07 11 1 -0.26 0.05 -0.30 0.01 0.08 -0.11 0.07 -0.12 -0.56 12 1 0.01 0.05 0.39 0.00 -0.11 0.15 -0.02 0.05 -0.19 13 1 0.09 0.23 -0.25 -0.02 -0.35 0.32 0.05 -0.01 -0.11 14 1 -0.04 0.13 -0.06 0.01 -0.38 0.24 0.00 0.24 0.07 16 17 18 B A A Frequencies -- 1172.0434 1180.9712 1202.9458 Red. masses -- 1.1390 1.1527 1.0642 Frc consts -- 0.9218 0.9472 0.9073 IR Inten -- 3.2839 0.6165 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.08 0.02 -0.01 0.00 -0.04 -0.02 2 6 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 3 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 5 6 -0.06 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 6 6 0.04 0.00 -0.01 0.08 -0.02 -0.01 0.00 0.04 -0.02 7 1 0.10 -0.02 -0.06 0.00 0.01 0.12 -0.01 -0.01 -0.21 8 1 -0.01 0.47 0.34 -0.03 0.44 0.04 0.00 0.04 -0.02 9 1 0.01 -0.30 -0.22 0.07 -0.47 -0.23 0.00 -0.11 -0.08 10 1 0.02 0.06 0.04 0.00 -0.09 -0.03 0.00 0.59 0.30 11 1 0.10 -0.02 0.06 0.00 -0.01 0.12 0.01 0.01 -0.21 12 1 -0.01 0.47 -0.34 0.03 -0.44 0.04 0.00 -0.04 -0.02 13 1 0.01 -0.30 0.22 -0.07 0.47 -0.23 0.00 0.11 -0.08 14 1 0.02 0.06 -0.04 0.00 0.09 -0.03 0.00 -0.59 0.30 19 20 21 B A B Frequencies -- 1222.9944 1246.3543 1345.3059 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1508 0.4626 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.04 -0.02 2 6 0.00 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.07 3 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.06 -0.03 4 6 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.06 0.03 5 6 0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 0.07 6 6 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.04 0.02 7 1 0.04 0.00 0.58 0.01 0.02 0.26 0.03 -0.01 0.39 8 1 0.00 -0.08 -0.04 0.07 -0.43 -0.30 -0.03 0.18 0.19 9 1 0.03 -0.15 -0.06 -0.01 -0.31 -0.23 0.04 0.22 0.18 10 1 0.01 0.33 0.15 0.00 -0.01 0.01 0.00 -0.38 -0.20 11 1 0.04 0.00 -0.58 -0.01 -0.02 0.26 0.03 -0.01 -0.39 12 1 0.00 -0.08 0.04 -0.07 0.43 -0.30 -0.03 0.18 -0.19 13 1 0.03 -0.15 0.06 0.01 0.31 -0.23 0.04 0.22 -0.18 14 1 0.01 0.33 -0.15 0.00 0.01 0.01 0.00 -0.38 0.20 22 23 24 B A A Frequencies -- 1383.2728 1389.6796 1427.8169 Red. masses -- 1.1226 1.1473 2.8356 Frc consts -- 1.2656 1.3055 3.4060 IR Inten -- 0.2488 2.7025 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.02 0.00 0.07 -0.03 0.26 0.07 2 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.07 0.01 3 6 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.02 4 6 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.07 -0.02 5 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.07 0.01 6 6 -0.02 0.05 0.05 -0.02 0.00 0.07 0.03 -0.26 0.07 7 1 -0.01 -0.01 -0.05 0.00 -0.02 -0.08 -0.04 -0.07 -0.44 8 1 -0.17 -0.27 0.37 0.17 0.25 -0.37 -0.04 -0.34 -0.08 9 1 0.42 -0.19 0.20 -0.42 0.16 -0.23 0.11 -0.25 -0.13 10 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 0.02 -0.05 11 1 -0.01 -0.01 0.05 0.00 0.02 -0.08 0.04 0.07 -0.44 12 1 -0.17 -0.27 -0.37 -0.17 -0.25 -0.37 0.04 0.34 -0.08 13 1 0.42 -0.19 -0.20 0.42 -0.16 -0.23 -0.11 0.25 -0.13 14 1 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 -0.02 -0.05 25 26 27 B A A Frequencies -- 1456.6017 1494.9812 1844.9700 Red. masses -- 2.4877 4.2675 9.7801 Frc consts -- 3.1097 5.6195 19.6142 IR Inten -- 2.4430 0.9902 2.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.18 0.01 0.10 0.12 -0.01 -0.01 -0.05 2 6 -0.01 -0.09 -0.09 -0.02 -0.07 -0.21 0.02 -0.17 0.39 3 6 0.00 0.06 -0.04 0.01 0.27 0.03 -0.01 0.34 -0.31 4 6 0.00 0.06 0.04 -0.01 -0.27 0.03 0.01 -0.34 -0.31 5 6 -0.01 -0.09 0.09 0.02 0.07 -0.21 -0.02 0.17 0.39 6 6 0.00 0.12 -0.18 -0.01 -0.10 0.12 0.01 0.01 -0.05 7 1 0.00 -0.07 0.07 0.03 -0.03 0.41 -0.02 -0.18 -0.01 8 1 0.06 -0.27 -0.20 0.03 0.03 -0.02 0.03 -0.05 -0.07 9 1 0.01 -0.41 -0.21 -0.07 0.06 0.02 -0.03 -0.11 -0.10 10 1 -0.01 -0.28 -0.12 0.00 0.29 0.30 0.02 -0.01 -0.18 11 1 0.00 -0.07 -0.07 -0.03 0.03 0.41 0.02 0.18 -0.01 12 1 0.06 -0.27 0.20 -0.03 -0.03 -0.02 -0.03 0.05 -0.07 13 1 0.01 -0.41 0.21 0.07 -0.06 0.02 0.03 0.11 -0.10 14 1 -0.01 -0.28 0.12 0.00 -0.29 0.30 -0.02 0.01 -0.18 28 29 30 B A B Frequencies -- 1856.2067 2984.9209 3006.8897 Red. masses -- 9.0679 1.0849 1.0932 Frc consts -- 18.4081 5.6949 5.8238 IR Inten -- 2.8562 0.0002 2.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 -0.06 -0.01 0.01 0.06 0.01 -0.01 2 6 0.02 -0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.16 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.07 0.06 0.01 0.01 0.06 0.01 0.01 7 1 -0.02 -0.19 -0.08 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.02 -0.03 -0.05 0.54 -0.07 0.19 -0.52 0.08 -0.18 9 1 -0.05 -0.05 -0.08 0.22 0.19 -0.29 -0.23 -0.21 0.30 10 1 -0.02 -0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.19 0.08 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.02 -0.03 0.05 -0.54 0.07 0.19 -0.52 0.08 0.18 13 1 -0.05 -0.05 0.08 -0.22 -0.19 -0.29 -0.23 -0.21 -0.30 14 1 -0.02 -0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A B B Frequencies -- 3074.8832 3075.9764 3178.4661 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8389 5.8599 6.4041 IR Inten -- 2.9440 0.8756 30.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 6 6 0.00 0.02 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.59 -0.01 8 1 -0.40 0.04 -0.11 0.42 -0.04 0.12 0.00 0.00 0.00 9 1 0.34 0.26 -0.38 -0.33 -0.25 0.37 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.17 0.34 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.59 0.01 12 1 0.40 -0.04 -0.11 0.42 -0.04 -0.12 0.00 0.00 0.00 13 1 -0.34 -0.26 -0.38 -0.33 -0.25 -0.37 0.00 0.00 0.01 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.17 -0.34 34 35 36 A B A Frequencies -- 3179.7511 3189.4717 3198.1025 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5579 IR Inten -- 22.5633 20.2195 27.3861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 3 6 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.02 0.05 4 6 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 -0.02 0.05 5 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.63 -0.01 -0.01 -0.38 0.01 -0.01 -0.32 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 0.02 0.15 -0.28 -0.04 -0.27 0.53 0.05 0.29 -0.56 11 1 -0.02 -0.63 -0.01 -0.01 -0.38 -0.01 0.01 0.32 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 14 1 -0.02 -0.15 -0.28 -0.04 -0.27 -0.53 -0.05 -0.29 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.51306 358.33498 679.57086 X 0.00000 -0.04599 0.99894 Y 0.00000 0.99894 0.04599 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12745 Rotational constants (GHZ): 5.14886 5.03646 2.65571 Zero-point vibrational energy 327636.7 (Joules/Mol) 78.30706 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.35 398.26 658.36 783.95 864.82 (Kelvin) 1038.27 1191.78 1203.13 1392.21 1400.60 1413.85 1499.68 1548.62 1581.16 1663.80 1686.31 1699.15 1730.77 1759.61 1793.22 1935.59 1990.22 1999.44 2054.31 2095.72 2150.94 2654.50 2670.66 4294.63 4326.24 4424.07 4425.64 4573.10 4574.95 4588.93 4601.35 Zero-point correction= 0.124790 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096775 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124486 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 71.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.320 Vibration 1 0.604 1.949 3.461 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.306812D-44 -44.513128 -102.495264 Total V=0 0.769616D+13 12.886274 29.671743 Vib (Bot) 0.208373D-56 -56.681158 -130.513189 Vib (Bot) 1 0.205995D+01 0.313856 0.722679 Vib (Bot) 2 0.695732D+00 -0.157558 -0.362791 Vib (Bot) 3 0.372453D+00 -0.428929 -0.987644 Vib (Bot) 4 0.289433D+00 -0.538451 -1.239830 Vib (Bot) 5 0.248141D+00 -0.605302 -1.393758 Vib (V=0) 0.522690D+01 0.718244 1.653818 Vib (V=0) 1 0.261976D+01 0.418261 0.963082 Vib (V=0) 2 0.135676D+01 0.132504 0.305102 Vib (V=0) 3 0.112348D+01 0.050563 0.116427 Vib (V=0) 4 0.107773D+01 0.032510 0.074857 Vib (V=0) 5 0.105819D+01 0.024563 0.056558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522914D+05 4.718431 10.864588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000193 -0.000000598 -0.000000094 2 6 0.000000342 0.000000356 -0.000000347 3 6 -0.000000092 -0.000000014 0.000000081 4 6 -0.000000047 -0.000000080 -0.000000082 5 6 0.000000455 0.000000182 0.000000352 6 6 -0.000000628 0.000000045 0.000000088 7 1 0.000000039 0.000000046 0.000000072 8 1 -0.000000026 -0.000000010 0.000000108 9 1 0.000000137 -0.000000010 0.000000043 10 1 -0.000000025 -0.000000038 -0.000000042 11 1 0.000000058 0.000000019 -0.000000072 12 1 -0.000000018 -0.000000019 -0.000000109 13 1 0.000000043 0.000000131 -0.000000042 14 1 -0.000000045 -0.000000009 0.000000041 ------------------------------------------------------------------- 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45,-0.00017586,-0.00036601,0.00027403,0.00045480,-0.00043223,0.0000151 4,-0.00002611,-0.00001018,-0.00000755,-0.00000379,0.00004335,-0.099714 47,-0.00974342,0.07679733||0.00000019,0.00000060,0.00000009,-0.0000003 4,-0.00000036,0.00000035,0.00000009,0.00000001,-0.00000008,0.00000005, 0.00000008,0.00000008,-0.00000046,-0.00000018,-0.00000035,0.00000063,- 0.00000005,-0.00000009,-0.00000004,-0.00000005,-0.00000007,0.00000003, 0.00000001,-0.00000011,-0.00000014,0.,-0.00000004,0.00000003,0.0000000 4,0.00000004,-0.00000006,-0.00000002,0.00000007,0.00000002,0.00000002, 0.00000011,-0.00000004,-0.00000013,0.00000004,0.00000005,0.,-0.0000000 4|||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 19:13:16 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7946056366,-1.1374391203,0.819171619 C,0,-0.4212138425,-0.8145363102,0.3611230396 C,0,0.3382724291,0.1180267625,0.9582347491 C,0,-0.1525004453,0.8344877691,2.118752841 C,0,-1.3072082628,0.4764580429,2.7031330648 C,0,-2.1172778929,-0.6727780522,2.2305620774 H,0,-0.0702136506,-1.3648051692,-0.5246618115 H,0,-2.5162845771,-0.6636217611,0.0961689211 H,0,-1.9568404384,-2.2473041288,0.7561495319 H,0,0.4543892667,1.6721370331,2.492201216 H,0,-1.6938121302,1.0027221014,3.5886811125 H,0,-1.955235533,-1.5239150078,2.9498425796 H,0,-3.2075348801,-0.4073712377,2.2852537234 H,0,1.345736086,0.3688109257,0.5955235907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5205 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.1234 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4495 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0997 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3428 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6193 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.669 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.3564 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.3526 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 108.8641 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6856 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.5174 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 115.7913 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.6612 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5185 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 121.9961 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 117.4855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5185 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 117.4855 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 121.9961 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.5174 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 121.6612 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.7913 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 114.6193 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 109.3526 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 108.8641 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 107.669 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 109.3564 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 106.6856 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.0356 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 163.9264 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 103.871 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -74.167 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -140.5794 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) 41.3826 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 24.9283 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -96.0564 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 147.738 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -96.0564 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) 142.9589 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) 26.7533 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) 147.738 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,12) 26.7533 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,13) -89.4523 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.6586 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -178.3938 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 179.5831 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,14) -0.4693 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 7.4129 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -172.537 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -172.537 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,10) 7.5131 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.6586 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.5831 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -178.3938 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) -0.4693 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -18.0356 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 103.871 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -140.5794 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 163.9264 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -74.167 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,13) 41.3826 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794606 -1.137439 0.819172 2 6 0 -0.421214 -0.814536 0.361123 3 6 0 0.338272 0.118027 0.958235 4 6 0 -0.152500 0.834488 2.118753 5 6 0 -1.307208 0.476458 2.703133 6 6 0 -2.117278 -0.672778 2.230562 7 1 0 -0.070214 -1.364805 -0.524662 8 1 0 -2.516285 -0.663622 0.096169 9 1 0 -1.956840 -2.247304 0.756150 10 1 0 0.454389 1.672137 2.492201 11 1 0 -1.693812 1.002722 3.588681 12 1 0 -1.955236 -1.523915 2.949843 13 1 0 -3.207535 -0.407371 2.285254 14 1 0 1.345736 0.368811 0.595524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483334 0.000000 3 C 2.478851 1.342772 0.000000 4 C 2.876442 2.425026 1.449475 0.000000 5 C 2.528148 2.817208 2.425026 1.342772 0.000000 6 C 1.520543 2.528148 2.876442 2.478851 1.483334 7 H 2.197979 1.100278 2.136500 3.439666 3.916512 8 H 1.126080 2.117144 3.082633 3.452920 3.091587 9 H 1.123429 2.137058 3.301995 3.822273 3.410520 10 H 3.968718 3.389944 2.186732 1.099743 2.139478 11 H 3.501519 3.916512 3.439666 2.136500 1.100278 12 H 2.171388 3.091587 3.452920 3.082633 2.117144 13 H 2.163045 3.410520 3.822273 3.301995 2.137058 14 H 3.490065 2.139478 1.099743 2.186732 3.389944 6 7 8 9 10 6 C 0.000000 7 H 3.501519 0.000000 8 H 2.171388 2.619227 0.000000 9 H 2.163045 2.445126 1.804606 0.000000 10 H 3.490065 4.312736 4.474555 4.918325 0.000000 11 H 2.197979 5.016059 3.956110 4.319154 2.503029 12 H 1.126080 3.956110 3.032876 2.309888 4.028706 13 H 1.123429 4.319154 2.309888 2.699583 4.216263 14 H 3.968718 2.503029 4.028706 4.216263 2.467903 11 12 13 14 11 H 0.000000 12 H 2.619227 0.000000 13 H 2.445126 1.804606 0.000000 14 H 4.312736 4.474555 4.918325 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 -0.170480 0.740911 -1.198797 2 6 0 -0.025411 1.408375 0.117913 3 6 0 0.025411 0.724292 1.272246 4 6 0 -0.025411 -0.724292 1.272246 5 6 0 0.025411 -1.408375 0.117913 6 6 0 0.170480 -0.740911 -1.198797 7 1 0 0.004945 2.508025 0.096443 8 1 0 -1.235930 0.878670 -1.536279 9 1 0 0.477135 1.262648 -1.954098 10 1 0 -0.107088 -1.229296 2.245762 11 1 0 -0.004945 -2.508025 0.096443 12 1 0 1.235930 -0.878670 -1.536279 13 1 0 -0.477135 -1.262648 -1.954098 14 1 0 0.107088 1.229296 2.245762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488558 5.0364639 2.6557072 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 131.7326995118 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\13 cylcohexadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277112815263E-01 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.22D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.83D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.30D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42071 -1.15737 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61856 -0.56623 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46148 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913750 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872729 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912186 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913750 0.000000 14 H 0.000000 0.872729 Mulliken charges: 1 1 C -0.129145 2 C -0.154910 3 C -0.140043 4 C -0.140043 5 C -0.154910 6 C -0.129145 7 H 0.122764 8 H 0.087814 9 H 0.086250 10 H 0.127271 11 H 0.122764 12 H 0.087814 13 H 0.086250 14 H 0.127271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044919 2 C -0.032146 3 C -0.012773 4 C -0.012773 5 C -0.032146 6 C 0.044919 APT charges: 1 1 C -0.043830 2 C -0.110689 3 C -0.120935 4 C -0.120935 5 C -0.110689 6 C -0.043830 7 H 0.102471 8 H 0.029938 9 H 0.033536 10 H 0.109507 11 H 0.102471 12 H 0.029938 13 H 0.033536 14 H 0.109507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019644 2 C -0.008218 3 C -0.011428 4 C -0.011428 5 C -0.008218 6 C 0.019644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4314 Tot= 0.4314 N-N= 1.317326995118D+02 E-N=-2.214840905269D+02 KE=-2.018626095140D+01 Symmetry A KE=-1.162022878248D+01 Symmetry B KE=-8.566032168925D+00 Exact polarizability: 23.821 -1.480 62.563 0.000 0.000 64.545 Approx polarizability: 15.861 -0.649 41.912 0.000 0.000 48.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0284 -0.1826 -0.0676 0.0481 1.0067 1.6451 Low frequencies --- 99.6348 276.8080 457.5820 Diagonal vibrational polarizability: 4.5050487 0.4047518 0.4743275 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 99.6348 276.8080 457.5820 Red. masses -- 1.6774 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2388 IR Inten -- 0.0713 0.0874 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.02 -0.05 -0.01 0.03 0.00 0.00 0.00 2 6 -0.06 0.00 0.01 0.18 0.00 0.00 0.12 0.00 -0.01 3 6 -0.08 0.00 0.01 -0.12 0.01 0.01 -0.17 0.01 0.01 4 6 0.08 0.00 0.01 -0.12 0.01 -0.01 0.17 -0.01 0.01 5 6 0.06 0.00 0.01 0.18 0.00 0.00 -0.12 0.00 -0.01 6 6 -0.14 -0.03 -0.02 -0.05 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.17 0.00 0.03 0.49 -0.01 -0.03 0.19 0.00 -0.02 8 1 0.25 0.24 -0.28 -0.14 -0.03 0.28 -0.07 -0.03 0.21 9 1 0.41 -0.05 0.15 -0.25 -0.01 -0.14 -0.16 -0.02 -0.14 10 1 0.21 -0.01 0.02 -0.18 -0.01 -0.02 0.57 -0.03 0.03 11 1 0.17 0.00 0.03 0.49 -0.01 0.03 -0.19 0.00 -0.02 12 1 -0.25 -0.24 -0.28 -0.14 -0.03 -0.28 0.07 0.03 0.21 13 1 -0.41 0.05 0.15 -0.25 -0.01 0.14 0.16 0.02 -0.14 14 1 -0.21 0.01 0.02 -0.18 -0.01 0.02 -0.57 0.03 0.03 4 5 6 B A B Frequencies -- 544.8717 601.0833 721.6313 Red. masses -- 3.6905 5.9205 1.2076 Frc consts -- 0.6455 1.2603 0.3705 IR Inten -- 4.0283 0.1194 56.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.17 0.18 0.03 0.04 0.19 0.04 0.03 -0.02 2 6 -0.03 0.05 0.11 -0.01 0.37 0.01 0.02 0.01 -0.03 3 6 0.01 0.14 0.15 0.00 0.02 -0.22 0.03 -0.04 -0.05 4 6 0.01 0.14 -0.15 0.00 -0.02 -0.22 0.03 -0.04 0.05 5 6 -0.03 0.05 -0.11 0.01 -0.37 0.01 0.02 0.01 0.03 6 6 0.06 -0.17 -0.18 -0.03 -0.04 0.19 0.04 0.03 0.02 7 1 -0.26 0.05 -0.08 -0.14 0.36 0.06 -0.41 0.02 0.07 8 1 -0.03 -0.30 0.35 0.02 -0.01 0.20 -0.08 -0.14 0.25 9 1 -0.11 -0.04 0.12 0.03 -0.15 0.06 -0.25 0.08 -0.21 10 1 -0.11 0.04 -0.20 0.04 0.23 -0.08 -0.34 0.01 0.04 11 1 -0.26 0.05 0.08 0.14 -0.36 0.06 -0.41 0.02 -0.07 12 1 -0.03 -0.30 -0.35 -0.02 0.01 0.20 -0.08 -0.14 -0.25 13 1 -0.11 -0.04 -0.12 -0.03 0.15 0.06 -0.25 0.08 0.21 14 1 -0.11 0.04 0.20 -0.04 -0.23 -0.08 -0.34 0.01 -0.04 7 8 9 B A B Frequencies -- 828.3268 836.2203 967.6347 Red. masses -- 1.3562 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7601 IR Inten -- 31.2907 0.2181 0.2242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.05 0.00 -0.01 0.02 0.01 -0.01 2 6 0.06 -0.04 0.00 0.05 -0.02 0.00 -0.10 0.00 0.01 3 6 0.05 0.03 0.04 0.07 -0.01 0.01 0.08 0.00 0.00 4 6 0.05 0.03 -0.04 -0.07 0.01 0.01 0.08 0.00 0.00 5 6 0.06 -0.04 0.00 -0.05 0.02 0.00 -0.10 0.00 -0.01 6 6 -0.08 -0.01 0.01 -0.05 0.00 -0.01 0.02 0.01 0.01 7 1 -0.16 -0.03 -0.03 -0.62 0.00 0.05 0.50 -0.02 -0.02 8 1 0.04 0.31 -0.18 -0.03 0.00 0.20 -0.01 -0.19 -0.02 9 1 0.20 -0.15 0.11 -0.11 -0.01 -0.14 -0.06 0.11 0.00 10 1 -0.50 0.04 -0.08 0.16 -0.01 0.02 -0.42 0.02 -0.02 11 1 -0.16 -0.03 0.03 0.62 0.00 0.05 0.50 -0.02 0.02 12 1 0.04 0.31 0.18 0.03 0.00 0.20 -0.01 -0.19 0.02 13 1 0.20 -0.15 -0.11 0.11 0.01 -0.14 -0.06 0.11 0.00 14 1 -0.50 0.04 0.08 -0.16 0.01 0.02 -0.42 0.02 0.02 10 11 12 B A A Frequencies -- 973.4657 982.6773 1042.3316 Red. masses -- 4.2489 1.5341 2.1880 Frc consts -- 2.3723 0.8728 1.4006 IR Inten -- 0.9549 0.1625 0.1095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.16 -0.05 -0.02 0.02 0.06 0.13 -0.13 2 6 0.01 0.23 0.00 -0.03 0.00 0.00 -0.07 0.06 0.07 3 6 0.01 -0.12 -0.21 0.14 -0.01 -0.01 0.04 -0.02 0.03 4 6 0.01 -0.12 0.21 -0.14 0.01 -0.01 -0.04 0.02 0.03 5 6 0.01 0.23 0.00 0.03 0.00 0.00 0.07 -0.06 0.07 6 6 -0.04 -0.10 -0.16 0.05 0.02 0.02 -0.06 -0.13 -0.13 7 1 0.04 0.22 0.08 0.15 -0.01 -0.04 0.25 0.06 0.38 8 1 0.05 0.08 -0.01 0.02 -0.01 -0.17 -0.05 0.03 0.15 9 1 0.27 -0.25 0.28 0.09 0.00 0.14 -0.23 0.23 -0.26 10 1 -0.16 -0.13 0.17 0.63 -0.01 0.04 0.10 0.11 0.10 11 1 0.04 0.22 -0.08 -0.15 0.01 -0.04 -0.25 -0.06 0.38 12 1 0.05 0.08 0.01 -0.02 0.01 -0.17 0.05 -0.03 0.15 13 1 0.27 -0.25 -0.28 -0.09 0.00 0.14 0.23 -0.23 -0.26 14 1 -0.16 -0.13 -0.17 -0.63 0.01 0.04 -0.10 -0.11 0.10 13 14 15 A B A Frequencies -- 1076.3468 1098.9614 1156.4014 Red. masses -- 1.9316 1.5015 2.2753 Frc consts -- 1.3185 1.0684 1.7927 IR Inten -- 1.0170 1.8373 0.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.05 -0.01 -0.02 -0.10 -0.02 0.01 -0.07 2 6 -0.11 -0.04 -0.03 0.00 0.09 0.04 0.02 0.13 0.02 3 6 0.04 0.02 0.00 0.01 -0.01 0.05 0.01 0.14 0.12 4 6 -0.04 -0.02 0.00 0.01 -0.01 -0.05 -0.01 -0.14 0.12 5 6 0.11 0.04 -0.03 0.00 0.09 -0.04 -0.02 -0.13 0.02 6 6 -0.14 0.06 0.05 -0.01 -0.02 0.10 0.02 -0.01 -0.07 7 1 0.26 -0.05 -0.30 0.01 0.08 0.11 -0.07 0.12 -0.56 8 1 -0.01 -0.05 0.39 0.00 -0.11 -0.15 0.02 -0.05 -0.19 9 1 -0.09 -0.23 -0.25 -0.02 -0.35 -0.32 -0.05 0.01 -0.11 10 1 0.04 -0.13 -0.06 0.01 -0.38 -0.24 0.00 -0.24 0.07 11 1 -0.26 0.05 -0.30 0.01 0.08 -0.11 0.07 -0.12 -0.56 12 1 0.01 0.05 0.39 0.00 -0.11 0.15 -0.02 0.05 -0.19 13 1 0.09 0.23 -0.25 -0.02 -0.35 0.32 0.05 -0.01 -0.11 14 1 -0.04 0.13 -0.06 0.01 -0.38 0.24 0.00 0.24 0.07 16 17 18 B A A Frequencies -- 1172.0434 1180.9712 1202.9458 Red. masses -- 1.1390 1.1527 1.0642 Frc consts -- 0.9218 0.9472 0.9073 IR Inten -- 3.2839 0.6165 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.08 0.02 -0.01 0.00 -0.04 -0.02 2 6 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 3 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 5 6 -0.06 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 6 6 0.04 0.00 -0.01 0.08 -0.02 -0.01 0.00 0.04 -0.02 7 1 0.10 -0.02 -0.06 0.00 0.01 0.12 -0.01 -0.01 -0.21 8 1 -0.01 0.47 0.34 -0.03 0.44 0.04 0.00 0.04 -0.02 9 1 0.01 -0.30 -0.22 0.07 -0.47 -0.23 0.00 -0.11 -0.08 10 1 0.02 0.06 0.04 0.00 -0.09 -0.03 0.00 0.59 0.30 11 1 0.10 -0.02 0.06 0.00 -0.01 0.12 0.01 0.01 -0.21 12 1 -0.01 0.47 -0.34 0.03 -0.44 0.04 0.00 -0.04 -0.02 13 1 0.01 -0.30 0.22 -0.07 0.47 -0.23 0.00 0.11 -0.08 14 1 0.02 0.06 -0.04 0.00 0.09 -0.03 0.00 -0.59 0.30 19 20 21 B A B Frequencies -- 1222.9944 1246.3543 1345.3059 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1508 0.4626 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.04 -0.02 2 6 0.00 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.07 3 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.06 -0.03 4 6 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.06 0.03 5 6 0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 0.07 6 6 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.04 0.02 7 1 0.04 0.00 0.58 0.01 0.02 0.26 0.03 -0.01 0.39 8 1 0.00 -0.08 -0.04 0.07 -0.43 -0.30 -0.03 0.18 0.19 9 1 0.03 -0.15 -0.06 -0.01 -0.31 -0.23 0.04 0.22 0.18 10 1 0.01 0.33 0.15 0.00 -0.01 0.01 0.00 -0.38 -0.20 11 1 0.04 0.00 -0.58 -0.01 -0.02 0.26 0.03 -0.01 -0.39 12 1 0.00 -0.08 0.04 -0.07 0.43 -0.30 -0.03 0.18 -0.19 13 1 0.03 -0.15 0.06 0.01 0.31 -0.23 0.04 0.22 -0.18 14 1 0.01 0.33 -0.15 0.00 0.01 0.01 0.00 -0.38 0.20 22 23 24 B A A Frequencies -- 1383.2728 1389.6796 1427.8169 Red. masses -- 1.1226 1.1473 2.8356 Frc consts -- 1.2656 1.3055 3.4060 IR Inten -- 0.2488 2.7025 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.02 0.00 0.07 -0.03 0.26 0.07 2 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.07 0.01 3 6 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.02 4 6 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.07 -0.02 5 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.07 0.01 6 6 -0.02 0.05 0.05 -0.02 0.00 0.07 0.03 -0.26 0.07 7 1 -0.01 -0.01 -0.05 0.00 -0.02 -0.08 -0.04 -0.07 -0.44 8 1 -0.17 -0.27 0.37 0.17 0.25 -0.37 -0.04 -0.34 -0.08 9 1 0.42 -0.19 0.20 -0.42 0.16 -0.23 0.11 -0.25 -0.13 10 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 0.02 -0.05 11 1 -0.01 -0.01 0.05 0.00 0.02 -0.08 0.04 0.07 -0.44 12 1 -0.17 -0.27 -0.37 -0.17 -0.25 -0.37 0.04 0.34 -0.08 13 1 0.42 -0.19 -0.20 0.42 -0.16 -0.23 -0.11 0.25 -0.13 14 1 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 -0.02 -0.05 25 26 27 B A A Frequencies -- 1456.6017 1494.9812 1844.9700 Red. masses -- 2.4877 4.2675 9.7801 Frc consts -- 3.1097 5.6195 19.6142 IR Inten -- 2.4430 0.9902 2.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.18 0.01 0.10 0.12 -0.01 -0.01 -0.05 2 6 -0.01 -0.09 -0.09 -0.02 -0.07 -0.21 0.02 -0.17 0.39 3 6 0.00 0.06 -0.04 0.01 0.27 0.03 -0.01 0.34 -0.31 4 6 0.00 0.06 0.04 -0.01 -0.27 0.03 0.01 -0.34 -0.31 5 6 -0.01 -0.09 0.09 0.02 0.07 -0.21 -0.02 0.17 0.39 6 6 0.00 0.12 -0.18 -0.01 -0.10 0.12 0.01 0.01 -0.05 7 1 0.00 -0.07 0.07 0.03 -0.03 0.41 -0.02 -0.18 -0.01 8 1 0.06 -0.27 -0.20 0.03 0.03 -0.02 0.03 -0.05 -0.07 9 1 0.01 -0.41 -0.21 -0.07 0.06 0.02 -0.03 -0.11 -0.10 10 1 -0.01 -0.28 -0.12 0.00 0.29 0.30 0.02 -0.01 -0.18 11 1 0.00 -0.07 -0.07 -0.03 0.03 0.41 0.02 0.18 -0.01 12 1 0.06 -0.27 0.20 -0.03 -0.03 -0.02 -0.03 0.05 -0.07 13 1 0.01 -0.41 0.21 0.07 -0.06 0.02 0.03 0.11 -0.10 14 1 -0.01 -0.28 0.12 0.00 -0.29 0.30 -0.02 0.01 -0.18 28 29 30 B A B Frequencies -- 1856.2067 2984.9209 3006.8897 Red. masses -- 9.0679 1.0849 1.0932 Frc consts -- 18.4081 5.6949 5.8238 IR Inten -- 2.8562 0.0002 2.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 -0.06 -0.01 0.01 0.06 0.01 -0.01 2 6 0.02 -0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.16 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.07 0.06 0.01 0.01 0.06 0.01 0.01 7 1 -0.02 -0.19 -0.08 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.02 -0.03 -0.05 0.54 -0.07 0.19 -0.52 0.08 -0.18 9 1 -0.05 -0.05 -0.08 0.22 0.19 -0.29 -0.23 -0.21 0.30 10 1 -0.02 -0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.19 0.08 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.02 -0.03 0.05 -0.54 0.07 0.19 -0.52 0.08 0.18 13 1 -0.05 -0.05 0.08 -0.22 -0.19 -0.29 -0.23 -0.21 -0.30 14 1 -0.02 -0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A B B Frequencies -- 3074.8832 3075.9764 3178.4661 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8389 5.8599 6.4041 IR Inten -- 2.9440 0.8756 30.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 6 6 0.00 0.02 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.59 -0.01 8 1 -0.40 0.04 -0.11 0.42 -0.04 0.12 0.00 0.00 0.00 9 1 0.34 0.26 -0.38 -0.33 -0.25 0.37 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.17 0.34 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.59 0.01 12 1 0.40 -0.04 -0.11 0.42 -0.04 -0.12 0.00 0.00 0.00 13 1 -0.34 -0.26 -0.38 -0.33 -0.25 -0.37 0.00 0.00 0.01 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.17 -0.34 34 35 36 A B A Frequencies -- 3179.7511 3189.4717 3198.1025 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5579 IR Inten -- 22.5633 20.2195 27.3861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 3 6 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.02 0.05 4 6 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 -0.02 0.05 5 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.63 -0.01 -0.01 -0.38 0.01 -0.01 -0.32 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 0.02 0.15 -0.28 -0.04 -0.27 0.53 0.05 0.29 -0.56 11 1 -0.02 -0.63 -0.01 -0.01 -0.38 -0.01 0.01 0.32 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 14 1 -0.02 -0.15 -0.28 -0.04 -0.27 -0.53 -0.05 -0.29 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.51306 358.33498 679.57086 X 0.00000 -0.04599 0.99894 Y 0.00000 0.99894 0.04599 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12745 Rotational constants (GHZ): 5.14886 5.03646 2.65571 Zero-point vibrational energy 327636.7 (Joules/Mol) 78.30706 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.35 398.26 658.36 783.95 864.82 (Kelvin) 1038.27 1191.78 1203.13 1392.21 1400.60 1413.85 1499.68 1548.62 1581.16 1663.80 1686.31 1699.15 1730.77 1759.61 1793.22 1935.59 1990.22 1999.44 2054.31 2095.72 2150.94 2654.50 2670.66 4294.63 4326.24 4424.07 4425.64 4573.10 4574.95 4588.93 4601.35 Zero-point correction= 0.124790 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096775 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124486 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 71.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.320 Vibration 1 0.604 1.949 3.461 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.306812D-44 -44.513128 -102.495264 Total V=0 0.769616D+13 12.886274 29.671743 Vib (Bot) 0.208373D-56 -56.681158 -130.513189 Vib (Bot) 1 0.205995D+01 0.313856 0.722679 Vib (Bot) 2 0.695732D+00 -0.157558 -0.362791 Vib (Bot) 3 0.372453D+00 -0.428929 -0.987644 Vib (Bot) 4 0.289433D+00 -0.538451 -1.239830 Vib (Bot) 5 0.248141D+00 -0.605302 -1.393758 Vib (V=0) 0.522690D+01 0.718244 1.653818 Vib (V=0) 1 0.261976D+01 0.418261 0.963082 Vib (V=0) 2 0.135676D+01 0.132504 0.305102 Vib (V=0) 3 0.112348D+01 0.050563 0.116427 Vib (V=0) 4 0.107773D+01 0.032510 0.074857 Vib (V=0) 5 0.105819D+01 0.024563 0.056558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522914D+05 4.718431 10.864588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000193 -0.000000598 -0.000000094 2 6 0.000000342 0.000000356 -0.000000347 3 6 -0.000000092 -0.000000015 0.000000081 4 6 -0.000000047 -0.000000079 -0.000000082 5 6 0.000000455 0.000000181 0.000000352 6 6 -0.000000628 0.000000045 0.000000088 7 1 0.000000039 0.000000046 0.000000073 8 1 -0.000000026 -0.000000010 0.000000108 9 1 0.000000137 -0.000000010 0.000000043 10 1 -0.000000025 -0.000000038 -0.000000042 11 1 0.000000058 0.000000019 -0.000000072 12 1 -0.000000018 -0.000000019 -0.000000109 13 1 0.000000043 0.000000131 -0.000000042 14 1 -0.000000045 -0.000000009 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000628 RMS 0.000000199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000415 RMS 0.000000103 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04101 Eigenvalues --- 0.04376 0.08615 0.08799 0.08939 0.10582 Eigenvalues --- 0.11123 0.11386 0.11610 0.11654 0.17004 Eigenvalues --- 0.17825 0.18754 0.31564 0.31685 0.32067 Eigenvalues --- 0.33178 0.35414 0.35656 0.36377 0.36814 Eigenvalues --- 0.40680 0.44335 0.46921 0.50521 0.72847 Eigenvalues --- 0.79640 Angle between quadratic step and forces= 72.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.20D-14 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R2 2.87341 0.00000 0.00000 0.00000 0.00000 2.87341 R3 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R4 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R5 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R6 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R7 2.73911 0.00000 0.00000 0.00000 0.00000 2.73911 R8 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R9 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R10 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R11 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R12 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R13 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A1 2.00048 0.00000 0.00000 0.00001 0.00001 2.00049 A2 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A3 1.90863 0.00000 0.00000 -0.00001 -0.00001 1.90862 A4 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A5 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A6 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 A7 2.13833 0.00000 0.00000 0.00001 0.00001 2.13834 A8 2.02094 0.00000 0.00000 0.00000 0.00000 2.02094 A9 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A10 2.10344 0.00000 0.00000 0.00000 0.00000 2.10345 A11 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A12 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A13 2.10344 0.00000 0.00000 0.00000 0.00000 2.10345 A14 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A15 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A16 2.13833 0.00000 0.00000 0.00001 0.00001 2.13834 A17 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A18 2.02094 0.00000 0.00000 0.00000 0.00000 2.02094 A19 2.00048 0.00000 0.00000 0.00001 0.00001 2.00049 A20 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A21 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A22 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A23 1.90863 0.00000 0.00000 -0.00001 -0.00001 1.90862 A24 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 D1 -0.31478 0.00000 0.00000 0.00007 0.00007 -0.31471 D2 2.86106 0.00000 0.00000 0.00006 0.00006 2.86112 D3 1.81289 0.00000 0.00000 0.00008 0.00008 1.81297 D4 -1.29446 0.00000 0.00000 0.00007 0.00007 -1.29439 D5 -2.45357 0.00000 0.00000 0.00007 0.00007 -2.45350 D6 0.72226 0.00000 0.00000 0.00006 0.00006 0.72233 D7 0.43508 0.00000 0.00000 -0.00010 -0.00010 0.43498 D8 -1.67650 0.00000 0.00000 -0.00010 -0.00010 -1.67660 D9 2.57851 0.00000 0.00000 -0.00010 -0.00010 2.57841 D10 -1.67650 0.00000 0.00000 -0.00010 -0.00010 -1.67660 D11 2.49510 0.00000 0.00000 -0.00011 -0.00011 2.49500 D12 0.46693 0.00000 0.00000 -0.00011 -0.00011 0.46683 D13 2.57851 0.00000 0.00000 -0.00010 -0.00010 2.57841 D14 0.46693 0.00000 0.00000 -0.00011 -0.00011 0.46683 D15 -1.56124 0.00000 0.00000 -0.00010 -0.00010 -1.56134 D16 0.02895 0.00000 0.00000 -0.00001 -0.00001 0.02894 D17 -3.11356 0.00000 0.00000 -0.00001 -0.00001 -3.11357 D18 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D19 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D20 0.12938 0.00000 0.00000 -0.00003 -0.00003 0.12935 D21 -3.01134 0.00000 0.00000 -0.00003 -0.00003 -3.01137 D22 -3.01134 0.00000 0.00000 -0.00003 -0.00003 -3.01137 D23 0.13113 0.00000 0.00000 -0.00003 -0.00003 0.13110 D24 0.02895 0.00000 0.00000 -0.00001 -0.00001 0.02894 D25 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D26 -3.11356 0.00000 0.00000 -0.00001 -0.00001 -3.11357 D27 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D28 -0.31478 0.00000 0.00000 0.00007 0.00007 -0.31471 D29 1.81289 0.00000 0.00000 0.00008 0.00008 1.81297 D30 -2.45357 0.00000 0.00000 0.00007 0.00007 -2.45350 D31 2.86106 0.00000 0.00000 0.00006 0.00006 2.86112 D32 -1.29446 0.00000 0.00000 0.00007 0.00007 -1.29439 D33 0.72226 0.00000 0.00000 0.00006 0.00006 0.72233 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-5.178362D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5205 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3428 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1003 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6193 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.669 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3564 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.3526 -DE/DX = 0.0 ! ! A5 A(6,1,9) 108.8641 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5174 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.7913 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6612 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5185 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.9961 -DE/DX = 0.0 ! ! A12 A(4,3,14) 117.4855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5185 -DE/DX = 0.0 ! ! A14 A(3,4,10) 117.4855 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.9961 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.5174 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.6612 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7913 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6193 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.3526 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.8641 -DE/DX = 0.0 ! ! A22 A(5,6,12) 107.669 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.3564 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6856 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.0356 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 163.9264 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 103.871 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -74.167 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -140.5794 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 41.3826 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 24.9283 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -96.0564 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 147.738 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -96.0564 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 142.9589 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) 26.7533 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 147.738 -DE/DX = 0.0 ! ! D14 D(9,1,6,12) 26.7533 -DE/DX = 0.0 ! ! D15 D(9,1,6,13) -89.4523 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.6586 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -178.3938 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 179.5831 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) -0.4693 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 7.4129 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -172.537 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -172.537 -DE/DX = 0.0 ! ! D23 D(14,3,4,10) 7.5131 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.6586 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.5831 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.3938 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.4693 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0356 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 103.871 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -140.5794 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 163.9264 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -74.167 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) 41.3826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C6H8|RW1813|16-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-1.7946056366,-1.1374391203,0.819171619|C,-0.421 2138425,-0.8145363102,0.3611230396|C,0.3382724291,0.1180267625,0.95823 47491|C,-0.1525004453,0.8344877691,2.118752841|C,-1.3072082628,0.47645 80429,2.7031330648|C,-2.1172778929,-0.6727780522,2.2305620774|H,-0.070 2136506,-1.3648051692,-0.5246618115|H,-2.5162845771,-0.6636217611,0.09 61689211|H,-1.9568404384,-2.2473041288,0.7561495319|H,0.4543892667,1.6 721370331,2.492201216|H,-1.6938121302,1.0027221014,3.5886811125|H,-1.9 55235533,-1.5239150078,2.9498425796|H,-3.2075348801,-0.4073712377,2.28 52537234|H,1.345736086,0.3688109257,0.5955235907||Version=EM64W-G09Rev 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4,-0.00183747,-0.00018471,-0.00011030,0.00000959,-0.00111910,0.0011261 3,-0.00093952,0.00071827,0.00018141,-0.00020702,-0.00097709,-0.0001426 0,0.00027178,0.00029545,-0.00017586,-0.00036601,0.00027403,0.00045480, -0.00043223,0.00001514,-0.00002611,-0.00001018,-0.00000755,-0.00000379 ,0.00004335,-0.09971447,-0.00974342,0.07679733||0.00000019,0.00000060, 0.00000009,-0.00000034,-0.00000036,0.00000035,0.00000009,0.00000001,-0 .00000008,0.00000005,0.00000008,0.00000008,-0.00000046,-0.00000018,-0. 00000035,0.00000063,-0.00000004,-0.00000009,-0.00000004,-0.00000005,-0 .00000007,0.00000003,0.00000001,-0.00000011,-0.00000014,0.,-0.00000004 ,0.00000003,0.00000004,0.00000004,-0.00000006,-0.00000002,0.00000007,0 .00000002,0.00000002,0.00000011,-0.00000004,-0.00000013,0.00000004,0.0 0000005,0.,-0.00000004|||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 19:13:21 2015.