Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=2,75=-5,140=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53177 -1.77306 0.1926 C -1.1312 -1.91612 -0.42725 C -0.84458 0.5748 -0.08409 C -2.17898 0.71011 0.11251 C -3.04381 -0.53443 0.39552 H -3.10501 -2.64207 0.43984 H -0.70928 -2.86635 -0.17438 H -0.24648 1.42531 -0.33671 H -2.62913 1.68037 0.08313 H -4.05041 -0.42072 0.74009 H -1.2291 -1.83753 -1.48986 C -0.19439 -0.80813 0.09204 H 0.72611 -0.85679 -0.45129 H -0.00459 -0.9551 1.13477 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(1,5) 1.3556 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5411 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3556 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5383 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5417 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.2886 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.3553 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.3409 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.2656 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 108.0614 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 110.5385 calculate D2E/DX2 analytically ! ! A7 A(7,2,11) 109.6334 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 108.6117 calculate D2E/DX2 analytically ! ! A9 A(11,2,12) 109.722 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.3409 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 119.2886 calculate D2E/DX2 analytically ! ! A12 A(8,3,12) 120.3553 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8834 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.0436 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.0688 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 119.8834 calculate D2E/DX2 analytically ! ! A17 A(1,5,10) 120.0436 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 120.0688 calculate D2E/DX2 analytically ! ! A19 A(2,12,3) 110.5385 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 108.6117 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 109.722 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 110.2656 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 108.0614 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 109.6334 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 157.4415 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,11) -82.7473 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 37.3331 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -23.975 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,11) 95.8362 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) -144.0834 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -4.9542 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,10) 174.2995 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,4) 176.4621 calculate D2E/DX2 analytically ! ! D10 D(6,1,5,10) -4.2843 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,3) -51.5413 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -172.6366 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 67.5379 calculate D2E/DX2 analytically ! ! D14 D(7,2,12,3) -172.6366 calculate D2E/DX2 analytically ! ! D15 D(7,2,12,13) 66.2681 calculate D2E/DX2 analytically ! ! D16 D(7,2,12,14) -53.5574 calculate D2E/DX2 analytically ! ! D17 D(11,2,12,3) 67.5379 calculate D2E/DX2 analytically ! ! D18 D(11,2,12,13) -53.5574 calculate D2E/DX2 analytically ! ! D19 D(11,2,12,14) -173.3829 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) 176.4621 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) -4.2843 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,5) -4.9542 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,9) 174.2995 calculate D2E/DX2 analytically ! ! D24 D(4,3,12,2) 37.3331 calculate D2E/DX2 analytically ! ! D25 D(4,3,12,13) 157.4415 calculate D2E/DX2 analytically ! ! D26 D(4,3,12,14) -82.7473 calculate D2E/DX2 analytically ! ! D27 D(8,3,12,2) -144.0834 calculate D2E/DX2 analytically ! ! D28 D(8,3,12,13) -23.975 calculate D2E/DX2 analytically ! ! D29 D(8,3,12,14) 95.8362 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,1) -12.8327 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 167.9138 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,1) 167.9138 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,10) -11.3396 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 -2.531770 -1.773064 0.192600 2 6 0 -1.131201 -1.916115 -0.427253 3 6 0 -0.844583 0.574802 -0.084087 4 6 0 -2.178981 0.710107 0.112507 5 6 0 -3.043810 -0.534430 0.395521 6 1 0 -3.105006 -2.642071 0.439842 7 1 0 -0.709284 -2.866347 -0.174378 8 1 0 -0.246482 1.425306 -0.336709 9 1 0 -2.629132 1.680366 0.083132 10 1 0 -4.050408 -0.420718 0.740093 11 1 0 -1.229102 -1.837531 -1.489863 12 6 0 -0.194385 -0.808129 0.092041 13 1 0 0.726114 -0.856794 -0.451294 14 1 0 -0.004587 -0.955095 1.134766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538270 0.000000 3 C 2.904416 2.530727 0.000000 4 C 2.509386 2.878581 1.355572 0.000000 5 C 1.355572 2.498816 2.509386 1.541719 0.000000 6 H 1.070000 2.274812 3.966394 3.493103 2.108994 7 H 2.156710 1.070000 3.444991 3.877285 3.348527 8 H 3.966394 3.457748 1.070000 2.108994 3.493103 9 H 3.456536 3.929245 2.105908 1.070000 2.274833 10 H 2.105908 3.481476 3.456536 2.274833 1.070000 11 H 2.128798 1.070000 2.818405 3.155997 2.923338 12 C 2.530727 1.541079 1.538270 2.498816 2.878581 13 H 3.444991 2.138308 2.156710 3.348527 3.877285 14 H 2.818405 2.152377 2.128798 2.923338 3.155997 6 7 8 9 10 6 H 0.000000 7 H 2.483355 0.000000 8 H 5.031674 4.319585 0.000000 9 H 4.363159 4.942138 2.432764 0.000000 10 H 2.432764 4.240338 4.363159 2.620339 0.000000 11 H 2.808925 1.749050 3.597417 4.099999 3.865207 12 C 3.457748 2.138308 2.274812 3.481476 3.929245 13 H 4.319585 2.485025 2.483355 4.240338 4.942138 14 H 3.597417 2.421434 2.808925 3.865207 4.099999 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 2.421434 1.070000 0.000000 14 H 3.027674 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 1.451492 0.100159 2 6 0 0.353965 0.684427 -1.197064 3 6 0 -0.045588 -1.451492 0.100159 4 6 0 0.045588 -0.769510 1.268134 5 6 0 -0.045588 0.769510 1.268134 6 1 0 -0.073076 2.514775 0.084430 7 1 0 0.018506 1.242374 -2.046218 8 1 0 0.073076 -2.514775 0.084430 9 1 0 0.168618 -1.299273 2.189608 10 1 0 -0.168618 1.299273 2.189608 11 1 0 1.413013 0.543227 -1.255195 12 6 0 -0.353965 -0.684427 -1.197064 13 1 0 -0.018506 -1.242374 -2.046218 14 1 0 -1.413013 -0.543227 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005121 4.9030846 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 131.3698803652 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) = 0.510118169881E-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 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= 21 RMS=1.63D-02 Max=8.02D-02 NDo= 21 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=1.88D-03 Max=2.12D-02 NDo= 24 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D-04 Max=3.38D-03 NDo= 24 LinEq1: Iter= 3 NonCon= 21 RMS=3.93D-05 Max=3.16D-04 NDo= 24 LinEq1: Iter= 4 NonCon= 21 RMS=5.38D-06 Max=3.93D-05 NDo= 24 LinEq1: Iter= 5 NonCon= 21 RMS=7.74D-07 Max=6.56D-06 NDo= 24 LinEq1: Iter= 6 NonCon= 21 RMS=8.61D-08 Max=4.89D-07 NDo= 24 LinEq1: Iter= 7 NonCon= 4 RMS=1.24D-08 Max=7.03D-08 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=6.92D-09 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 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 4.140273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.916084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872104 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 0.908560 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 H 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 C 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.166491 2 C -0.124327 3 C -0.166491 4 C -0.140273 5 C -0.140273 6 H 0.127839 7 H 0.083916 8 H 0.127839 9 H 0.127896 10 H 0.127896 11 H 0.091440 12 C -0.124327 13 H 0.083916 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 2 C 0.051029 3 C -0.038652 4 C -0.012377 5 C -0.012377 12 C 0.051029 APT charges: 1 1 C -0.166491 2 C -0.124327 3 C -0.166491 4 C -0.140273 5 C -0.140273 6 H 0.127839 7 H 0.083916 8 H 0.127839 9 H 0.127896 10 H 0.127896 11 H 0.091440 12 C -0.124327 13 H 0.083916 14 H 0.091440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 2 C 0.051029 3 C -0.038652 4 C -0.012377 5 C -0.012377 12 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698803652D+02 E-N=-2.207552430786D+02 KE=-2.017325211654D+01 Symmetry A KE=-1.155693181420D+01 Symmetry B KE=-8.616320302337D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 14.999 0.333 39.882 0.000 0.000 47.556 Calling FoFJK, ICntrl= 100147 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 0.032708931 0.041317413 -0.014500301 2 6 -0.033310235 0.035871597 0.048196630 3 6 -0.026333518 -0.046061379 0.013120849 4 6 -0.004233090 -0.068717709 0.008429535 5 6 0.060560381 0.026804382 -0.020617106 6 1 -0.005313302 -0.018330137 0.000182920 7 1 0.012246479 -0.031570159 0.008479777 8 1 0.015668322 0.010624931 -0.002423442 9 1 -0.014963150 0.012480477 -0.000736005 10 1 -0.015140660 0.009919869 0.007249586 11 1 -0.003882980 0.002265682 -0.035690898 12 6 -0.054700360 0.029617385 -0.029153722 13 1 0.030119079 0.000045805 -0.017646439 14 1 0.006574104 -0.004268157 0.035108617 ------------------------------------------------------------------- Cartesian Forces: Max 0.068717709 RMS 0.027407582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541524 RMS 0.014721112 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=-3.92885292D-02 EMin= 2.91340181D-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)= 0.03675025 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 6.63D-11 for atom 10. 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 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R3 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R4 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R5 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 R6 2.91222 -0.01516 0.00000 -0.03099 -0.03105 2.88116 R7 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R8 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R9 2.90691 -0.03711 0.00000 -0.08777 -0.08785 2.81906 R10 2.91343 -0.06854 0.00000 -0.18427 -0.18415 2.72928 R11 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R12 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R13 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R14 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 A1 2.08198 0.00308 0.00000 0.01247 0.01244 2.09442 A2 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A3 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A4 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A5 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A6 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A7 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 A8 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A9 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A10 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A11 2.08198 0.00308 0.00000 0.01247 0.01244 2.09442 A12 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A13 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A14 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A15 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06650 A16 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A17 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A18 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06650 A19 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A20 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A21 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A22 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A23 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A24 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 D1 2.74787 0.00094 0.00000 0.00058 0.00051 2.74838 D2 -1.44421 0.00103 0.00000 -0.01567 -0.01572 -1.45994 D3 0.65159 -0.00021 0.00000 -0.02605 -0.02613 0.62546 D4 -0.41844 -0.00014 0.00000 -0.00190 -0.00184 -0.42028 D5 1.67266 -0.00004 0.00000 -0.01815 -0.01807 1.65459 D6 -2.51473 -0.00129 0.00000 -0.02854 -0.02848 -2.54321 D7 -0.08647 0.00007 0.00000 0.00910 0.00917 -0.07730 D8 3.04210 -0.00072 0.00000 0.01357 0.01376 3.05586 D9 3.07984 0.00134 0.00000 0.01252 0.01255 3.09240 D10 -0.07477 0.00055 0.00000 0.01699 0.01715 -0.05763 D11 -0.89957 0.00353 0.00000 0.04184 0.04185 -0.85772 D12 -3.01308 0.00265 0.00000 0.01751 0.01751 -2.99557 D13 1.17876 0.00099 0.00000 0.03245 0.03245 1.21120 D14 -3.01308 0.00265 0.00000 0.01751 0.01751 -2.99557 D15 1.15660 0.00178 0.00000 -0.00682 -0.00683 1.14976 D16 -0.93475 0.00012 0.00000 0.00812 0.00810 -0.92665 D17 1.17876 0.00099 0.00000 0.03245 0.03245 1.21120 D18 -0.93475 0.00012 0.00000 0.00812 0.00810 -0.92665 D19 -3.02610 -0.00154 0.00000 0.02306 0.02304 -3.00306 D20 3.07984 0.00134 0.00000 0.01252 0.01255 3.09240 D21 -0.07477 0.00055 0.00000 0.01699 0.01715 -0.05763 D22 -0.08647 0.00007 0.00000 0.00910 0.00917 -0.07730 D23 3.04210 -0.00072 0.00000 0.01357 0.01376 3.05586 D24 0.65159 -0.00021 0.00000 -0.02605 -0.02613 0.62546 D25 2.74787 0.00094 0.00000 0.00058 0.00051 2.74838 D26 -1.44421 0.00103 0.00000 -0.01567 -0.01572 -1.45994 D27 -2.51473 -0.00129 0.00000 -0.02854 -0.02848 -2.54321 D28 -0.41844 -0.00014 0.00000 -0.00190 -0.00184 -0.42028 D29 1.67266 -0.00004 0.00000 -0.01815 -0.01807 1.65459 D30 -0.22397 -0.00270 0.00000 -0.00516 -0.00502 -0.22900 D31 2.93065 -0.00203 0.00000 -0.01003 -0.00987 2.92078 D32 2.93065 -0.00203 0.00000 -0.01003 -0.00987 2.92078 D33 -0.19791 -0.00136 0.00000 -0.01491 -0.01472 -0.21263 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.122470 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 -2.503102 -1.737349 0.182173 2 6 0 -1.143846 -1.901925 -0.410074 3 6 0 -0.867817 0.535043 -0.074835 4 6 0 -2.194860 0.662204 0.118758 5 6 0 -3.004921 -0.503648 0.384291 6 1 0 -3.075180 -2.637589 0.416644 7 1 0 -0.714696 -2.890023 -0.151308 8 1 0 -0.236931 1.391523 -0.322031 9 1 0 -2.684287 1.639597 0.087910 10 1 0 -4.027558 -0.355909 0.742306 11 1 0 -1.242763 -1.836882 -1.514956 12 6 0 -0.215381 -0.797289 0.082141 13 1 0 0.740541 -0.839826 -0.476314 14 1 0 -0.001815 -0.947642 1.162215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491784 0.000000 3 C 2.811401 2.475356 0.000000 4 C 2.420101 2.821179 1.347105 0.000000 5 C 1.347105 2.459633 2.420101 1.444271 0.000000 6 H 1.092100 2.225919 3.896100 3.428167 2.135342 7 H 2.153663 1.107912 3.429340 3.857738 3.350639 8 H 3.896100 3.417169 1.092100 2.135342 3.428167 9 H 3.383117 3.894012 2.132157 1.093521 2.187269 10 H 2.132157 3.468997 3.383117 2.187269 1.093521 11 H 2.116272 1.111205 2.800100 3.133838 2.913735 12 C 2.475356 1.524645 1.491784 2.459633 2.821179 13 H 3.429340 2.164105 2.153663 3.350639 3.857738 14 H 2.800100 2.164944 2.116272 2.913735 3.133838 6 7 8 9 10 6 H 0.000000 7 H 2.440937 0.000000 8 H 4.983477 4.311502 0.000000 9 H 4.307573 4.945096 2.493821 0.000000 10 H 2.493821 4.265599 4.307573 2.492921 0.000000 11 H 2.780281 1.802081 3.585717 4.090609 3.878608 12 C 3.417169 2.164105 2.225919 3.468997 3.894012 13 H 4.311502 2.535084 2.440937 4.265599 4.945096 14 H 3.585717 2.450793 2.780281 3.878608 4.090609 11 12 13 14 11 H 0.000000 12 C 2.164944 0.000000 13 H 2.450793 1.107912 0.000000 14 H 3.081873 1.111205 1.802081 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 0.045196 1.404974 0.095975 2 6 0 0.337685 0.683450 -1.176532 3 6 0 -0.045196 -1.404974 0.095975 4 6 0 0.045196 -0.720720 1.252832 5 6 0 -0.045196 0.720720 1.252832 6 1 0 -0.064629 2.490900 0.058776 7 1 0 -0.006865 1.267523 -2.052666 8 1 0 0.064629 -2.490900 0.058776 9 1 0 0.179623 -1.233450 2.209297 10 1 0 -0.179623 1.233450 2.209297 11 1 0 1.438696 0.551943 -1.249054 12 6 0 -0.337685 -0.683450 -1.176532 13 1 0 0.006865 -1.267523 -2.052666 14 1 0 -1.438696 -0.551943 -1.249054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1803171 5.1035825 2.7523236 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 132.3329882616 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001670 Ang= -0.19 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) = 0.307494772270E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710086 0.005312845 -0.001790740 2 6 -0.003361795 0.005942380 0.012244135 3 6 -0.004029048 -0.003587298 0.002292495 4 6 0.007438920 0.003255259 -0.001632087 5 6 -0.000728785 -0.008248294 0.000180211 6 1 -0.001534177 -0.004056870 -0.001422968 7 1 0.002688541 -0.007065129 0.001626916 8 1 0.003774021 0.002390195 0.000938331 9 1 -0.003242193 0.003166281 -0.001134373 10 1 -0.003446677 0.001810930 0.002581648 11 1 0.000163658 -0.001141958 -0.008651846 12 6 -0.009675096 0.003758414 -0.009423335 13 1 0.006800596 0.000004230 -0.003680087 14 1 0.003441949 -0.001540987 0.007871698 ------------------------------------------------------------------- Cartesian Forces: Max 0.012244135 RMS 0.004771567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521194 RMS 0.002472930 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -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 --- 0.00292 0.00674 0.01037 0.01612 0.02011 Eigenvalues --- 0.02630 0.02795 0.03999 0.04136 0.04248 Eigenvalues --- 0.05136 0.07664 0.07997 0.08303 0.09562 Eigenvalues --- 0.10105 0.10733 0.10959 0.11176 0.15718 Eigenvalues --- 0.16552 0.17561 0.29387 0.31576 0.33781 Eigenvalues --- 0.37605 0.40129 0.40137 0.40671 0.40791 Eigenvalues --- 0.41305 0.41499 0.44380 0.45422 0.67644 Eigenvalues --- 0.74939 RFO step: Lambda=-2.97174241D-03 EMin= 2.91543270D-03 Quartic linear search produced a step of 0.07187. Iteration 1 RMS(Cart)= 0.05732161 RMS(Int)= 0.00196788 Iteration 2 RMS(Cart)= 0.00218058 RMS(Int)= 0.00054640 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00054640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054640 ClnCor: largest displacement from symmetrization is 3.31D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81906 -0.00087 -0.00631 -0.00547 -0.01203 2.80704 R2 2.54566 -0.00020 -0.00115 -0.00579 -0.00668 2.53898 R3 2.06377 0.00384 0.00300 0.00940 0.01240 2.07617 R4 2.09365 0.00772 0.00515 0.01698 0.02213 2.11577 R5 2.09987 0.00852 0.00560 0.01910 0.02470 2.12457 R6 2.88116 0.00030 -0.00223 -0.00632 -0.00903 2.87213 R7 2.54566 -0.00020 -0.00115 -0.00579 -0.00668 2.53898 R8 2.06377 0.00384 0.00300 0.00940 0.01240 2.07617 R9 2.81906 -0.00087 -0.00631 -0.00547 -0.01203 2.80704 R10 2.72928 0.00748 -0.01324 0.04060 0.02787 2.75715 R11 2.06646 0.00431 0.00319 0.00696 0.01015 2.07661 R12 2.06646 0.00431 0.00319 0.00696 0.01015 2.07661 R13 2.09365 0.00772 0.00515 0.01698 0.02213 2.11577 R14 2.09987 0.00852 0.00560 0.01910 0.02470 2.12457 A1 2.09442 0.00045 0.00089 0.01785 0.01749 2.11191 A2 2.06189 -0.00187 -0.00278 -0.02298 -0.02516 2.03673 A3 2.12654 0.00143 0.00188 0.00485 0.00733 2.13387 A4 1.93757 -0.00025 0.00094 -0.00597 -0.00446 1.93311 A5 1.88302 -0.00029 -0.00022 -0.00222 -0.00198 1.88105 A6 1.92492 0.00114 -0.00031 0.03242 0.02976 1.95468 A7 1.89538 -0.00051 -0.00130 -0.02027 -0.02192 1.87347 A8 1.91227 0.00054 0.00120 -0.00225 -0.00041 1.91187 A9 1.91007 -0.00069 -0.00036 -0.00254 -0.00257 1.90751 A10 2.12654 0.00143 0.00188 0.00485 0.00733 2.13387 A11 2.09442 0.00045 0.00089 0.01785 0.01749 2.11191 A12 2.06189 -0.00187 -0.00278 -0.02298 -0.02516 2.03673 A13 2.09757 -0.00087 0.00037 -0.00252 -0.00269 2.09488 A14 2.11908 0.00174 0.00172 0.01688 0.01884 2.13792 A15 2.06650 -0.00087 -0.00209 -0.01428 -0.01613 2.05038 A16 2.09757 -0.00087 0.00037 -0.00252 -0.00269 2.09488 A17 2.11908 0.00174 0.00172 0.01688 0.01884 2.13792 A18 2.06650 -0.00087 -0.00209 -0.01428 -0.01613 2.05038 A19 1.92492 0.00114 -0.00031 0.03242 0.02976 1.95468 A20 1.91227 0.00054 0.00120 -0.00225 -0.00041 1.91187 A21 1.91007 -0.00069 -0.00036 -0.00254 -0.00257 1.90751 A22 1.93757 -0.00025 0.00094 -0.00597 -0.00446 1.93311 A23 1.88302 -0.00029 -0.00022 -0.00222 -0.00198 1.88105 A24 1.89538 -0.00051 -0.00130 -0.02027 -0.02192 1.87347 D1 2.74838 -0.00010 0.00004 -0.07364 -0.07402 2.67436 D2 -1.45994 -0.00105 -0.00113 -0.10317 -0.10429 -1.56423 D3 0.62546 -0.00140 -0.00188 -0.08881 -0.09103 0.53442 D4 -0.42028 -0.00001 -0.00013 -0.08533 -0.08560 -0.50588 D5 1.65459 -0.00096 -0.00130 -0.11486 -0.11587 1.53871 D6 -2.54321 -0.00131 -0.00205 -0.10049 -0.10261 -2.64582 D7 -0.07730 0.00041 0.00066 0.02439 0.02503 -0.05227 D8 3.05586 0.00078 0.00099 0.03607 0.03730 3.09316 D9 3.09240 0.00037 0.00090 0.03695 0.03777 3.13016 D10 -0.05763 0.00073 0.00123 0.04863 0.05003 -0.00760 D11 -0.85772 0.00115 0.00301 0.11393 0.11725 -0.74046 D12 -2.99557 0.00034 0.00126 0.10161 0.10314 -2.89243 D13 1.21120 0.00106 0.00233 0.12920 0.13150 1.34270 D14 -2.99557 0.00034 0.00126 0.10161 0.10314 -2.89243 D15 1.14976 -0.00046 -0.00049 0.08929 0.08903 1.23880 D16 -0.92665 0.00025 0.00058 0.11688 0.11739 -0.80926 D17 1.21120 0.00106 0.00233 0.12920 0.13150 1.34270 D18 -0.92665 0.00025 0.00058 0.11688 0.11739 -0.80926 D19 -3.00306 0.00097 0.00166 0.14447 0.14574 -2.85732 D20 3.09240 0.00037 0.00090 0.03695 0.03777 3.13016 D21 -0.05763 0.00073 0.00123 0.04863 0.05003 -0.00760 D22 -0.07730 0.00041 0.00066 0.02439 0.02503 -0.05227 D23 3.05586 0.00078 0.00099 0.03607 0.03730 3.09316 D24 0.62546 -0.00140 -0.00188 -0.08881 -0.09103 0.53442 D25 2.74838 -0.00010 0.00004 -0.07364 -0.07402 2.67436 D26 -1.45994 -0.00105 -0.00113 -0.10317 -0.10429 -1.56423 D27 -2.54321 -0.00131 -0.00205 -0.10049 -0.10261 -2.64582 D28 -0.42028 -0.00001 -0.00013 -0.08533 -0.08560 -0.50588 D29 1.65459 -0.00096 -0.00130 -0.11486 -0.11587 1.53871 D30 -0.22900 0.00018 -0.00036 0.01335 0.01319 -0.21581 D31 2.92078 -0.00019 -0.00071 0.00186 0.00136 2.92214 D32 2.92078 -0.00019 -0.00071 0.00186 0.00136 2.92214 D33 -0.21263 -0.00056 -0.00106 -0.00962 -0.01047 -0.22310 Item Value Threshold Converged? Maximum Force 0.008521 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.200016 0.001800 NO RMS Displacement 0.057114 0.001200 NO Predicted change in Energy=-2.126795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518453 -1.730443 0.162757 2 6 0 -1.145398 -1.912100 -0.374081 3 6 0 -0.872820 0.543283 -0.051016 4 6 0 -2.196845 0.676141 0.134694 5 6 0 -3.022684 -0.502891 0.372629 6 1 0 -3.103845 -2.643096 0.340071 7 1 0 -0.717389 -2.893104 -0.045464 8 1 0 -0.218262 1.404469 -0.243295 9 1 0 -2.701092 1.652253 0.112257 10 1 0 -4.050104 -0.339284 0.726473 11 1 0 -1.215858 -1.936161 -1.495889 12 6 0 -0.216039 -0.785469 0.046625 13 1 0 0.714115 -0.815079 -0.575858 14 1 0 0.092058 -0.938234 1.117016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485421 0.000000 3 C 2.814896 2.491500 0.000000 4 C 2.428141 2.839610 1.343570 0.000000 5 C 1.343570 2.463260 2.428141 1.459020 0.000000 6 H 1.098662 2.209046 3.909403 3.447051 2.141991 7 H 2.153826 1.119620 3.439904 3.867913 3.346984 8 H 3.909403 3.446203 1.098662 2.141991 3.447051 9 H 3.388000 3.919353 2.144540 1.098892 2.194507 10 H 2.144540 3.481707 3.388000 2.194507 1.098892 11 H 2.119004 1.124276 2.890151 3.231912 2.968205 12 C 2.491500 1.519868 1.485421 2.463260 2.839610 13 H 3.439904 2.168400 2.153826 3.346984 3.867913 14 H 2.890151 2.168659 2.119004 2.968205 3.231912 6 7 8 9 10 6 H 0.000000 7 H 2.430291 0.000000 8 H 5.004966 4.330981 0.000000 9 H 4.320201 4.961877 2.520369 0.000000 10 H 2.520369 4.269059 4.320201 2.482603 0.000000 11 H 2.726720 1.807745 3.704591 4.203424 3.939778 12 C 3.446203 2.168400 2.209046 3.481707 3.919353 13 H 4.330981 2.578509 2.430291 4.269059 4.961877 14 H 3.704591 2.414141 2.726720 3.939778 4.203424 11 12 13 14 11 H 0.000000 12 C 2.168659 0.000000 13 H 2.414141 1.119620 0.000000 14 H 3.087681 1.124276 1.807745 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 0.042804 1.406797 0.102767 2 6 0 0.290569 0.702189 -1.181217 3 6 0 -0.042804 -1.406797 0.102767 4 6 0 0.042804 -0.728253 1.259240 5 6 0 -0.042804 0.728253 1.259240 6 1 0 -0.027540 2.502332 0.059016 7 1 0 -0.132236 1.282455 -2.040330 8 1 0 0.027540 -2.502332 0.059016 9 1 0 0.180895 -1.228050 2.228105 10 1 0 -0.180895 1.228050 2.228105 11 1 0 1.403218 0.643757 -1.331535 12 6 0 -0.290569 -0.702189 -1.181217 13 1 0 0.132236 -1.282455 -2.040330 14 1 0 -1.403218 -0.643757 -1.331535 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1539084 5.0835452 2.7159702 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 132.0357544251 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 -0.007584 Ang= -0.87 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=3.73D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.287007324188E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001323893 0.000104973 -0.000178373 2 6 0.000670121 0.000219854 0.001070673 3 6 -0.000379830 0.001162772 0.000547009 4 6 -0.003598209 -0.004446996 0.000527799 5 6 0.003094138 0.004822077 -0.000418733 6 1 -0.000448971 -0.000038747 -0.000572135 7 1 0.000156811 -0.000563136 0.000800810 8 1 0.000078656 0.000314300 0.000652261 9 1 0.000029181 -0.000063956 -0.000202743 10 1 0.000121569 -0.000048218 0.000170125 11 1 0.000390874 -0.000879453 -0.001015792 12 6 -0.000326649 -0.000475433 -0.001144990 13 1 0.000346243 0.000188812 -0.000909656 14 1 0.001189958 -0.000296850 0.000673746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822077 RMS 0.001379411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039969 RMS 0.000748281 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 Update second derivatives using D2CorX and points 2 3 DE= -2.05D-03 DEPred=-2.13D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5307D+00 Trust test= 9.63D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00674 0.01039 0.01616 0.02009 Eigenvalues --- 0.02627 0.02793 0.03997 0.04113 0.04247 Eigenvalues --- 0.05102 0.07643 0.07996 0.08300 0.09555 Eigenvalues --- 0.10551 0.10732 0.10952 0.11175 0.15943 Eigenvalues --- 0.16534 0.17518 0.31573 0.32665 0.33706 Eigenvalues --- 0.35737 0.40137 0.40144 0.40789 0.41013 Eigenvalues --- 0.41305 0.42588 0.44379 0.44742 0.67629 Eigenvalues --- 0.74831 RFO step: Lambda=-1.02426866D-03 EMin= 2.69929020D-03 Quartic linear search produced a step of 0.35651. Iteration 1 RMS(Cart)= 0.06784912 RMS(Int)= 0.00247238 Iteration 2 RMS(Cart)= 0.00280894 RMS(Int)= 0.00077834 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00077834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077834 ClnCor: largest displacement from symmetrization is 3.81D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80704 0.00130 -0.00429 0.00492 0.00035 2.80739 R2 2.53898 0.00057 -0.00238 0.00282 0.00081 2.53979 R3 2.07617 0.00018 0.00442 -0.00213 0.00229 2.07846 R4 2.11577 0.00079 0.00789 -0.00196 0.00592 2.12170 R5 2.12457 0.00101 0.00881 -0.00383 0.00498 2.12955 R6 2.87213 0.00036 -0.00322 0.00128 -0.00268 2.86945 R7 2.53898 0.00057 -0.00238 0.00282 0.00081 2.53979 R8 2.07617 0.00018 0.00442 -0.00213 0.00229 2.07846 R9 2.80704 0.00130 -0.00429 0.00492 0.00035 2.80739 R10 2.75715 -0.00504 0.00994 -0.03307 -0.02246 2.73469 R11 2.07661 -0.00007 0.00362 -0.00133 0.00229 2.07890 R12 2.07661 -0.00007 0.00362 -0.00133 0.00229 2.07890 R13 2.11577 0.00079 0.00789 -0.00196 0.00592 2.12170 R14 2.12457 0.00101 0.00881 -0.00383 0.00498 2.12955 A1 2.11191 -0.00009 0.00623 0.00708 0.01158 2.12349 A2 2.03673 0.00020 -0.00897 0.00001 -0.00812 2.02860 A3 2.13387 -0.00010 0.00261 -0.00728 -0.00382 2.13005 A4 1.93311 0.00038 -0.00159 -0.01021 -0.01086 1.92226 A5 1.88105 -0.00008 -0.00070 0.00119 0.00123 1.88228 A6 1.95468 -0.00046 0.01061 0.01491 0.02223 1.97692 A7 1.87347 -0.00018 -0.00781 -0.00085 -0.00913 1.86434 A8 1.91187 0.00016 -0.00015 -0.00872 -0.00768 1.90419 A9 1.90751 0.00019 -0.00091 0.00343 0.00292 1.91042 A10 2.13387 -0.00010 0.00261 -0.00728 -0.00382 2.13005 A11 2.11191 -0.00009 0.00623 0.00708 0.01158 2.12349 A12 2.03673 0.00020 -0.00897 0.00001 -0.00812 2.02860 A13 2.09488 0.00071 -0.00096 0.00788 0.00612 2.10100 A14 2.13792 -0.00039 0.00672 -0.01435 -0.00724 2.13068 A15 2.05038 -0.00032 -0.00575 0.00647 0.00111 2.05149 A16 2.09488 0.00071 -0.00096 0.00788 0.00612 2.10100 A17 2.13792 -0.00039 0.00672 -0.01435 -0.00724 2.13068 A18 2.05038 -0.00032 -0.00575 0.00647 0.00111 2.05149 A19 1.95468 -0.00046 0.01061 0.01491 0.02223 1.97692 A20 1.91187 0.00016 -0.00015 -0.00872 -0.00768 1.90419 A21 1.90751 0.00019 -0.00091 0.00343 0.00292 1.91042 A22 1.93311 0.00038 -0.00159 -0.01021 -0.01086 1.92226 A23 1.88105 -0.00008 -0.00070 0.00119 0.00123 1.88228 A24 1.87347 -0.00018 -0.00781 -0.00085 -0.00913 1.86434 D1 2.67436 -0.00021 -0.02639 -0.06863 -0.09565 2.57871 D2 -1.56423 -0.00027 -0.03718 -0.07463 -0.11182 -1.67605 D3 0.53442 -0.00036 -0.03245 -0.06057 -0.09351 0.44091 D4 -0.50588 -0.00024 -0.03052 -0.07420 -0.10508 -0.61097 D5 1.53871 -0.00029 -0.04131 -0.08019 -0.12126 1.41746 D6 -2.64582 -0.00039 -0.03658 -0.06613 -0.10294 -2.74876 D7 -0.05227 0.00016 0.00892 0.00300 0.01185 -0.04042 D8 3.09316 0.00014 0.01330 -0.00003 0.01340 3.10656 D9 3.13016 0.00018 0.01346 0.00869 0.02190 -3.13112 D10 -0.00760 0.00016 0.01784 0.00566 0.02346 0.01586 D11 -0.74046 0.00091 0.04180 0.08827 0.13015 -0.61032 D12 -2.89243 0.00063 0.03677 0.09730 0.13431 -2.75812 D13 1.34270 0.00065 0.04688 0.10138 0.14803 1.49073 D14 -2.89243 0.00063 0.03677 0.09730 0.13431 -2.75812 D15 1.23880 0.00035 0.03174 0.10634 0.13847 1.37727 D16 -0.80926 0.00037 0.04185 0.11042 0.15219 -0.65707 D17 1.34270 0.00065 0.04688 0.10138 0.14803 1.49073 D18 -0.80926 0.00037 0.04185 0.11042 0.15219 -0.65707 D19 -2.85732 0.00039 0.05196 0.11450 0.16592 -2.69140 D20 3.13016 0.00018 0.01346 0.00869 0.02190 -3.13112 D21 -0.00760 0.00016 0.01784 0.00566 0.02346 0.01586 D22 -0.05227 0.00016 0.00892 0.00300 0.01185 -0.04042 D23 3.09316 0.00014 0.01330 -0.00003 0.01340 3.10656 D24 0.53442 -0.00036 -0.03245 -0.06057 -0.09351 0.44091 D25 2.67436 -0.00021 -0.02639 -0.06863 -0.09565 2.57871 D26 -1.56423 -0.00027 -0.03718 -0.07463 -0.11182 -1.67605 D27 -2.64582 -0.00039 -0.03658 -0.06613 -0.10294 -2.74876 D28 -0.50588 -0.00024 -0.03052 -0.07420 -0.10508 -0.61097 D29 1.53871 -0.00029 -0.04131 -0.08019 -0.12126 1.41746 D30 -0.21581 -0.00006 0.00470 0.02936 0.03430 -0.18151 D31 2.92214 -0.00004 0.00049 0.03220 0.03280 2.95493 D32 2.92214 -0.00004 0.00049 0.03220 0.03280 2.95493 D33 -0.22310 -0.00002 -0.00373 0.03504 0.03129 -0.19181 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.238928 0.001800 NO RMS Displacement 0.067566 0.001200 NO Predicted change in Energy=-6.889747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532811 -1.721569 0.140007 2 6 0 -1.141750 -1.925732 -0.339876 3 6 0 -0.878504 0.549322 -0.023929 4 6 0 -2.203555 0.678197 0.160352 5 6 0 -3.033208 -0.492123 0.350699 6 1 0 -3.141339 -2.628925 0.266997 7 1 0 -0.723675 -2.878978 0.080971 8 1 0 -0.221040 1.420264 -0.161507 9 1 0 -2.699551 1.660110 0.168297 10 1 0 -4.072177 -0.331864 0.674875 11 1 0 -1.177504 -2.051523 -1.459172 12 6 0 -0.211702 -0.777779 0.010692 13 1 0 0.665227 -0.788149 -0.690355 14 1 0 0.198972 -0.930966 1.048867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485605 0.000000 3 C 2.814349 2.508987 0.000000 4 C 2.422334 2.856239 1.343997 0.000000 5 C 1.343997 2.471789 2.422334 1.447137 0.000000 6 H 1.099876 2.204798 3.912329 3.439167 2.141173 7 H 2.148501 1.122755 3.433398 3.853549 3.332233 8 H 3.912329 3.474940 1.099876 2.141173 3.439167 9 H 3.385906 3.942492 2.141731 1.100104 2.185567 10 H 2.141731 3.486766 3.385906 2.185567 1.100104 11 H 2.122051 1.126910 2.985586 3.335717 3.025062 12 C 2.508987 1.518448 1.485605 2.471789 2.856239 13 H 3.433398 2.163815 2.148501 3.332233 3.853549 14 H 2.985586 2.171566 2.122051 3.025062 3.335717 6 7 8 9 10 6 H 0.000000 7 H 2.437670 0.000000 8 H 5.010758 4.335311 0.000000 9 H 4.312858 4.951266 2.511835 0.000000 10 H 2.511835 4.248880 4.312858 2.471575 0.000000 11 H 2.677629 1.806290 3.827802 4.329146 3.986291 12 C 3.474940 2.163815 2.204798 3.486766 3.942492 13 H 4.335311 2.625940 2.437670 4.248880 4.951266 14 H 3.827802 2.362806 2.677629 3.986291 4.329146 11 12 13 14 11 H 0.000000 12 C 2.171566 0.000000 13 H 2.362806 1.122755 0.000000 14 H 3.072555 1.126910 1.806290 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 0.035706 1.406721 0.111234 2 6 0 0.239588 0.720429 -1.190479 3 6 0 -0.035706 -1.406721 0.111234 4 6 0 0.035706 -0.722687 1.265931 5 6 0 -0.035706 0.722687 1.265931 6 1 0 -0.005943 2.505372 0.080279 7 1 0 -0.284216 1.281839 -2.009641 8 1 0 0.005943 -2.505372 0.080279 9 1 0 0.154101 -1.226142 2.236881 10 1 0 -0.154101 1.226142 2.236881 11 1 0 1.340869 0.749813 -1.427636 12 6 0 -0.239588 -0.720429 -1.190479 13 1 0 0.284216 -1.281839 -2.009641 14 1 0 -1.340869 -0.749813 -1.427636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1629877 5.0551566 2.6877788 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 131.8924775830 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000000 0.000000 -0.009457 Ang= -1.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.279636161580E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146684 -0.000234233 -0.001155807 2 6 -0.000609442 -0.001196438 0.000189370 3 6 0.000493689 -0.000023975 0.001080725 4 6 0.002123954 0.002933163 -0.000846043 5 6 -0.001968457 -0.003048869 0.000812398 6 1 0.000099792 0.000353531 0.000126351 7 1 -0.000374574 0.000334365 0.000246863 8 1 -0.000337980 -0.000176295 -0.000074814 9 1 0.000234723 -0.000165723 0.000098196 10 1 0.000186133 -0.000147437 -0.000189257 11 1 -0.000016273 -0.000052803 0.000621135 12 6 0.000909169 0.000973410 -0.000254222 13 1 -0.000471146 0.000294938 -0.000063874 14 1 -0.000122905 0.000156366 -0.000591021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048869 RMS 0.000926500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480755 RMS 0.000500293 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. Update second derivatives using D2CorX and points 3 4 DE= -7.37D-04 DEPred=-6.89D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7316D+00 Trust test= 1.07D+00 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00674 0.01043 0.01638 0.02009 Eigenvalues --- 0.02626 0.02793 0.03996 0.04114 0.04245 Eigenvalues --- 0.05065 0.07642 0.07985 0.08294 0.09545 Eigenvalues --- 0.10584 0.10730 0.10995 0.11174 0.15948 Eigenvalues --- 0.16501 0.17411 0.31563 0.32735 0.34254 Eigenvalues --- 0.38085 0.40137 0.40152 0.40787 0.41082 Eigenvalues --- 0.41305 0.43857 0.44375 0.47343 0.67580 Eigenvalues --- 0.74819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.95795415D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35023 -0.35023 Iteration 1 RMS(Cart)= 0.04503042 RMS(Int)= 0.00111956 Iteration 2 RMS(Cart)= 0.00122850 RMS(Int)= 0.00046976 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00046976 ClnCor: largest displacement from symmetrization is 1.72D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80739 -0.00045 0.00012 -0.00476 -0.00482 2.80256 R2 2.53979 -0.00039 0.00028 -0.00172 -0.00121 2.53858 R3 2.07846 -0.00033 0.00080 -0.00044 0.00036 2.07882 R4 2.12170 -0.00033 0.00207 -0.00097 0.00110 2.12280 R5 2.12955 -0.00061 0.00174 -0.00247 -0.00072 2.12883 R6 2.86945 0.00128 -0.00094 0.00354 0.00214 2.87159 R7 2.53979 -0.00039 0.00028 -0.00172 -0.00121 2.53858 R8 2.07846 -0.00033 0.00080 -0.00044 0.00036 2.07882 R9 2.80739 -0.00045 0.00012 -0.00476 -0.00482 2.80256 R10 2.73469 0.00348 -0.00786 0.01393 0.00649 2.74118 R11 2.07890 -0.00025 0.00080 -0.00154 -0.00074 2.07815 R12 2.07890 -0.00025 0.00080 -0.00154 -0.00074 2.07815 R13 2.12170 -0.00033 0.00207 -0.00097 0.00110 2.12280 R14 2.12955 -0.00061 0.00174 -0.00247 -0.00072 2.12883 A1 2.12349 -0.00011 0.00405 0.00518 0.00815 2.13164 A2 2.02860 0.00021 -0.00285 -0.00098 -0.00330 2.02531 A3 2.13005 -0.00010 -0.00134 -0.00382 -0.00463 2.12543 A4 1.92226 -0.00025 -0.00380 -0.00481 -0.00798 1.91428 A5 1.88228 -0.00022 0.00043 -0.00165 -0.00074 1.88154 A6 1.97692 0.00038 0.00779 0.00801 0.01384 1.99076 A7 1.86434 0.00012 -0.00320 0.00190 -0.00156 1.86277 A8 1.90419 0.00011 -0.00269 -0.00271 -0.00468 1.89951 A9 1.91042 -0.00015 0.00102 -0.00102 0.00032 1.91074 A10 2.13005 -0.00010 -0.00134 -0.00382 -0.00463 2.12543 A11 2.12349 -0.00011 0.00405 0.00518 0.00815 2.13164 A12 2.02860 0.00021 -0.00285 -0.00098 -0.00330 2.02531 A13 2.10100 -0.00014 0.00214 -0.00092 0.00075 2.10176 A14 2.13068 -0.00005 -0.00254 0.00163 -0.00067 2.13000 A15 2.05149 0.00019 0.00039 -0.00069 -0.00007 2.05142 A16 2.10100 -0.00014 0.00214 -0.00092 0.00075 2.10176 A17 2.13068 -0.00005 -0.00254 0.00163 -0.00067 2.13000 A18 2.05149 0.00019 0.00039 -0.00069 -0.00007 2.05142 A19 1.97692 0.00038 0.00779 0.00801 0.01384 1.99076 A20 1.90419 0.00011 -0.00269 -0.00271 -0.00468 1.89951 A21 1.91042 -0.00015 0.00102 -0.00102 0.00032 1.91074 A22 1.92226 -0.00025 -0.00380 -0.00481 -0.00798 1.91428 A23 1.88228 -0.00022 0.00043 -0.00165 -0.00074 1.88154 A24 1.86434 0.00012 -0.00320 0.00190 -0.00156 1.86277 D1 2.57871 -0.00019 -0.03350 -0.03290 -0.06673 2.51199 D2 -1.67605 -0.00031 -0.03916 -0.03416 -0.07327 -1.74932 D3 0.44091 -0.00041 -0.03275 -0.03148 -0.06445 0.37647 D4 -0.61097 0.00004 -0.03680 -0.02434 -0.06136 -0.67233 D5 1.41746 -0.00008 -0.04247 -0.02559 -0.06791 1.34955 D6 -2.74876 -0.00018 -0.03605 -0.02292 -0.05908 -2.80785 D7 -0.04042 0.00001 0.00415 0.00171 0.00583 -0.03459 D8 3.10656 0.00006 0.00469 -0.00304 0.00170 3.10826 D9 -3.13112 -0.00024 0.00767 -0.00746 0.00009 -3.13103 D10 0.01586 -0.00019 0.00822 -0.01221 -0.00403 0.01183 D11 -0.61032 0.00025 0.04558 0.04353 0.08917 -0.52114 D12 -2.75812 0.00023 0.04704 0.04618 0.09338 -2.66474 D13 1.49073 0.00011 0.05184 0.04601 0.09773 1.58846 D14 -2.75812 0.00023 0.04704 0.04618 0.09338 -2.66474 D15 1.37727 0.00021 0.04850 0.04884 0.09759 1.47486 D16 -0.65707 0.00009 0.05330 0.04867 0.10194 -0.55513 D17 1.49073 0.00011 0.05184 0.04601 0.09773 1.58846 D18 -0.65707 0.00009 0.05330 0.04867 0.10194 -0.55513 D19 -2.69140 -0.00003 0.05811 0.04850 0.10629 -2.58512 D20 -3.13112 -0.00024 0.00767 -0.00746 0.00009 -3.13103 D21 0.01586 -0.00019 0.00822 -0.01221 -0.00403 0.01183 D22 -0.04042 0.00001 0.00415 0.00171 0.00583 -0.03459 D23 3.10656 0.00006 0.00469 -0.00304 0.00170 3.10826 D24 0.44091 -0.00041 -0.03275 -0.03148 -0.06445 0.37647 D25 2.57871 -0.00019 -0.03350 -0.03290 -0.06673 2.51199 D26 -1.67605 -0.00031 -0.03916 -0.03416 -0.07327 -1.74932 D27 -2.74876 -0.00018 -0.03605 -0.02292 -0.05908 -2.80785 D28 -0.61097 0.00004 -0.03680 -0.02434 -0.06136 -0.67233 D29 1.41746 -0.00008 -0.04247 -0.02559 -0.06791 1.34955 D30 -0.18151 0.00010 0.01201 0.01454 0.02667 -0.15484 D31 2.95493 0.00006 0.01149 0.01909 0.03061 2.98555 D32 2.95493 0.00006 0.01149 0.01909 0.03061 2.98555 D33 -0.19181 0.00002 0.01096 0.02363 0.03456 -0.15725 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.159028 0.001800 NO RMS Displacement 0.044966 0.001200 NO Predicted change in Energy=-1.614449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540744 -1.718409 0.121927 2 6 0 -1.140662 -1.933786 -0.317196 3 6 0 -0.878534 0.552087 -0.004126 4 6 0 -2.202987 0.682614 0.178624 5 6 0 -3.042114 -0.490335 0.334231 6 1 0 -3.159362 -2.622314 0.223965 7 1 0 -0.731474 -2.862129 0.165125 8 1 0 -0.220050 1.426328 -0.114790 9 1 0 -2.692691 1.666590 0.215327 10 1 0 -4.089205 -0.330777 0.630046 11 1 0 -1.153272 -2.123830 -1.427506 12 6 0 -0.210073 -0.771746 -0.012575 13 1 0 0.624860 -0.769157 -0.764087 14 1 0 0.263692 -0.924849 0.997954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483053 0.000000 3 C 2.816732 2.519184 0.000000 4 C 2.425326 2.867041 1.343358 0.000000 5 C 1.343358 2.474556 2.425326 1.450571 0.000000 6 H 1.100066 2.200472 3.915485 3.440823 2.138046 7 H 2.140892 1.123338 3.421570 3.838064 3.315578 8 H 3.915485 3.489823 1.100066 2.138046 3.440823 9 H 3.389695 3.956650 2.140430 1.099711 2.188278 10 H 2.140430 3.487236 3.389695 2.188278 1.099711 11 H 2.119005 1.126527 3.043357 3.399659 3.056100 12 C 2.519184 1.519581 1.483053 2.474556 2.867041 13 H 3.421570 2.161745 2.140892 3.315578 3.838064 14 H 3.043357 2.172506 2.119005 3.056100 3.399659 6 7 8 9 10 6 H 0.000000 7 H 2.440412 0.000000 8 H 5.014561 4.327907 0.000000 9 H 4.314227 4.935402 2.506123 0.000000 10 H 2.506123 4.230632 4.314227 2.472189 0.000000 11 H 2.645797 1.805401 3.898429 4.408627 4.008523 12 C 3.489823 2.161745 2.200472 3.487236 3.956650 13 H 4.327907 2.661506 2.440412 4.230632 4.935402 14 H 3.898429 2.331741 2.645797 4.008523 4.408627 11 12 13 14 11 H 0.000000 12 C 2.172506 0.000000 13 H 2.331741 1.123338 0.000000 14 H 3.054210 1.126527 1.805401 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 0.030469 1.408036 0.114318 2 6 0 0.204098 0.731865 -1.194150 3 6 0 -0.030469 -1.408036 0.114318 4 6 0 0.030469 -0.724645 1.269253 5 6 0 -0.030469 0.724645 1.269253 6 1 0 -0.003877 2.507277 0.089101 7 1 0 -0.387092 1.273210 -1.981125 8 1 0 0.003877 -2.507277 0.089101 9 1 0 0.128352 -1.229413 2.241361 10 1 0 -0.128352 1.229413 2.241361 11 1 0 1.288678 0.819364 -1.485856 12 6 0 -0.204098 -0.731865 -1.194150 13 1 0 0.387092 -1.273210 -1.981125 14 1 0 -1.288678 -0.819364 -1.485856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1514220 5.0487310 2.6699065 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 131.8042467199 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 -0.006921 Ang= -0.79 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277606514028E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979291 0.000429716 -0.000383813 2 6 0.000674127 -0.001040038 0.000246643 3 6 -0.000540226 0.000700962 0.000712592 4 6 -0.000006350 -0.000243253 -0.000003986 5 6 0.000225678 0.000080050 -0.000043470 6 1 0.000060304 0.000064796 0.000113686 7 1 -0.000182638 0.000067524 -0.000016249 8 1 -0.000075936 -0.000053165 -0.000110304 9 1 -0.000016860 -0.000109876 -0.000007576 10 1 0.000100007 0.000048006 -0.000010414 11 1 -0.000018383 0.000121409 0.000324046 12 6 0.001068643 -0.000256762 -0.000623727 13 1 -0.000103981 0.000145750 0.000078265 14 1 -0.000205094 0.000044880 -0.000275692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068643 RMS 0.000386597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726090 RMS 0.000188606 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.03D-04 DEPred=-1.61D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.4000D+00 1.1326D+00 Trust test= 1.26D+00 RLast= 3.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.00673 0.01043 0.01612 0.02009 Eigenvalues --- 0.02630 0.02793 0.03994 0.04112 0.04243 Eigenvalues --- 0.04954 0.07686 0.07976 0.08288 0.09535 Eigenvalues --- 0.10582 0.10731 0.11032 0.11175 0.15864 Eigenvalues --- 0.16467 0.17303 0.31552 0.32678 0.34739 Eigenvalues --- 0.38654 0.40137 0.40141 0.40786 0.41056 Eigenvalues --- 0.41305 0.43980 0.44371 0.49704 0.67526 Eigenvalues --- 0.74817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.35039917D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23399 -0.10131 -0.13268 Iteration 1 RMS(Cart)= 0.02064864 RMS(Int)= 0.00036779 Iteration 2 RMS(Cart)= 0.00025747 RMS(Int)= 0.00030496 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030496 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80256 0.00073 -0.00108 0.00258 0.00138 2.80394 R2 2.53858 -0.00019 -0.00018 -0.00084 -0.00087 2.53771 R3 2.07882 -0.00008 0.00039 -0.00021 0.00018 2.07901 R4 2.12280 -0.00013 0.00104 -0.00102 0.00003 2.12283 R5 2.12883 -0.00034 0.00049 -0.00121 -0.00072 2.12811 R6 2.87159 0.00052 0.00014 0.00114 0.00099 2.87258 R7 2.53858 -0.00019 -0.00018 -0.00084 -0.00087 2.53771 R8 2.07882 -0.00008 0.00039 -0.00021 0.00018 2.07901 R9 2.80256 0.00073 -0.00108 0.00258 0.00138 2.80394 R10 2.74118 -0.00036 -0.00146 -0.00016 -0.00135 2.73983 R11 2.07815 -0.00009 0.00013 -0.00015 -0.00002 2.07813 R12 2.07815 -0.00009 0.00013 -0.00015 -0.00002 2.07813 R13 2.12280 -0.00013 0.00104 -0.00102 0.00003 2.12283 R14 2.12883 -0.00034 0.00049 -0.00121 -0.00072 2.12811 A1 2.13164 0.00005 0.00344 0.00132 0.00407 2.13571 A2 2.02531 0.00000 -0.00185 -0.00136 -0.00288 2.02243 A3 2.12543 -0.00004 -0.00159 0.00025 -0.00100 2.12443 A4 1.91428 0.00008 -0.00331 -0.00063 -0.00356 1.91072 A5 1.88154 -0.00008 -0.00001 -0.00173 -0.00140 1.88013 A6 1.99076 -0.00015 0.00619 0.00005 0.00497 1.99573 A7 1.86277 0.00001 -0.00158 0.00155 -0.00020 1.86257 A8 1.89951 0.00019 -0.00211 0.00258 0.00093 1.90044 A9 1.91074 -0.00003 0.00046 -0.00176 -0.00108 1.90966 A10 2.12543 -0.00004 -0.00159 0.00025 -0.00100 2.12443 A11 2.13164 0.00005 0.00344 0.00132 0.00407 2.13571 A12 2.02531 0.00000 -0.00185 -0.00136 -0.00288 2.02243 A13 2.10176 0.00017 0.00099 0.00016 0.00085 2.10261 A14 2.13000 -0.00002 -0.00112 0.00081 -0.00016 2.12985 A15 2.05142 -0.00015 0.00013 -0.00097 -0.00069 2.05073 A16 2.10176 0.00017 0.00099 0.00016 0.00085 2.10261 A17 2.13000 -0.00002 -0.00112 0.00081 -0.00016 2.12985 A18 2.05142 -0.00015 0.00013 -0.00097 -0.00069 2.05073 A19 1.99076 -0.00015 0.00619 0.00005 0.00497 1.99573 A20 1.89951 0.00019 -0.00211 0.00258 0.00093 1.90044 A21 1.91074 -0.00003 0.00046 -0.00176 -0.00108 1.90966 A22 1.91428 0.00008 -0.00331 -0.00063 -0.00356 1.91072 A23 1.88154 -0.00008 -0.00001 -0.00173 -0.00140 1.88013 A24 1.86277 0.00001 -0.00158 0.00155 -0.00020 1.86257 D1 2.51199 0.00000 -0.02830 -0.00163 -0.03016 2.48183 D2 -1.74932 0.00000 -0.03198 -0.00108 -0.03304 -1.78237 D3 0.37647 -0.00020 -0.02749 -0.00455 -0.03219 0.34428 D4 -0.67233 0.00010 -0.02830 0.00390 -0.02456 -0.69689 D5 1.34955 0.00010 -0.03198 0.00444 -0.02744 1.32210 D6 -2.80785 -0.00010 -0.02748 0.00098 -0.02659 -2.83444 D7 -0.03459 0.00003 0.00294 0.00012 0.00303 -0.03156 D8 3.10826 0.00006 0.00218 0.00076 0.00297 3.11124 D9 -3.13103 -0.00008 0.00293 -0.00569 -0.00286 -3.13389 D10 0.01183 -0.00005 0.00217 -0.00504 -0.00291 0.00891 D11 -0.52114 0.00036 0.03813 0.00701 0.04515 -0.47599 D12 -2.66474 0.00023 0.03967 0.00585 0.04561 -2.61913 D13 1.58846 0.00013 0.04251 0.00352 0.04593 1.63439 D14 -2.66474 0.00023 0.03967 0.00585 0.04561 -2.61913 D15 1.47486 0.00009 0.04121 0.00470 0.04606 1.52092 D16 -0.55513 -0.00001 0.04405 0.00237 0.04638 -0.50875 D17 1.58846 0.00013 0.04251 0.00352 0.04593 1.63439 D18 -0.55513 -0.00001 0.04405 0.00237 0.04638 -0.50875 D19 -2.58512 -0.00011 0.04688 0.00003 0.04670 -2.53842 D20 -3.13103 -0.00008 0.00293 -0.00569 -0.00286 -3.13389 D21 0.01183 -0.00005 0.00217 -0.00504 -0.00291 0.00891 D22 -0.03459 0.00003 0.00294 0.00012 0.00303 -0.03156 D23 3.10826 0.00006 0.00218 0.00076 0.00297 3.11124 D24 0.37647 -0.00020 -0.02749 -0.00455 -0.03219 0.34428 D25 2.51199 0.00000 -0.02830 -0.00163 -0.03016 2.48183 D26 -1.74932 0.00000 -0.03198 -0.00108 -0.03304 -1.78237 D27 -2.80785 -0.00010 -0.02748 0.00098 -0.02659 -2.83444 D28 -0.67233 0.00010 -0.02830 0.00390 -0.02456 -0.69689 D29 1.34955 0.00010 -0.03198 0.00444 -0.02744 1.32210 D30 -0.15484 0.00004 0.01079 0.00230 0.01317 -0.14166 D31 2.98555 0.00001 0.01151 0.00169 0.01323 2.99877 D32 2.98555 0.00001 0.01151 0.00169 0.01323 2.99877 D33 -0.15725 -0.00002 0.01224 0.00107 0.01328 -0.14397 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.071806 0.001800 NO RMS Displacement 0.020633 0.001200 NO Predicted change in Energy=-3.473112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544613 -1.715936 0.112953 2 6 0 -1.138821 -1.938299 -0.306469 3 6 0 -0.879373 0.553117 0.005866 4 6 0 -2.203464 0.683667 0.187839 5 6 0 -3.045703 -0.488363 0.325896 6 1 0 -3.166737 -2.618630 0.204955 7 1 0 -0.736462 -2.855002 0.203123 8 1 0 -0.220177 1.428226 -0.094157 9 1 0 -2.691183 1.668069 0.237087 10 1 0 -4.096087 -0.328257 0.609448 11 1 0 -1.141106 -2.156496 -1.411275 12 6 0 -0.208318 -0.769909 -0.024080 13 1 0 0.606713 -0.759071 -0.797080 14 1 0 0.292714 -0.922831 0.972812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483782 0.000000 3 C 2.816575 2.524286 0.000000 4 C 2.424889 2.872718 1.342897 0.000000 5 C 1.342897 2.477579 2.424889 1.449856 0.000000 6 H 1.100163 2.199283 3.915565 3.439964 2.137127 7 H 2.138928 1.123353 3.416813 3.830732 3.308875 8 H 3.915565 3.496065 1.100163 2.137127 3.439964 9 H 3.389451 3.963731 2.139914 1.099701 2.187183 10 H 2.139914 3.489493 3.389451 2.187183 1.099701 11 H 2.118300 1.126149 3.069006 3.428162 3.070492 12 C 2.524286 1.520104 1.483782 2.477579 2.872718 13 H 3.416813 2.162908 2.138928 3.308875 3.830732 14 H 3.069006 2.171872 2.118300 3.070492 3.428162 6 7 8 9 10 6 H 0.000000 7 H 2.441744 0.000000 8 H 5.014850 4.324461 0.000000 9 H 4.313116 4.927500 2.504618 0.000000 10 H 2.504618 4.223343 4.313116 2.469357 0.000000 11 H 2.632289 1.804974 3.928503 4.443774 4.019663 12 C 3.496065 2.162908 2.199283 3.489493 3.963731 13 H 4.324461 2.682807 2.441744 4.223343 4.927500 14 H 3.928503 2.320540 2.632289 4.019663 4.443774 11 12 13 14 11 H 0.000000 12 C 2.171872 0.000000 13 H 2.320540 1.123353 0.000000 14 H 3.043294 1.126149 1.804974 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 0.027847 1.408012 0.116552 2 6 0 0.186608 0.736788 -1.197169 3 6 0 -0.027847 -1.408012 0.116552 4 6 0 0.027847 -0.724393 1.271080 5 6 0 -0.027847 0.724393 1.271080 6 1 0 -0.005518 2.507419 0.093102 7 1 0 -0.434277 1.269160 -1.967237 8 1 0 0.005518 -2.507419 0.093102 9 1 0 0.117460 -1.229079 2.244015 10 1 0 -0.117460 1.229079 2.244015 11 1 0 1.261647 0.850680 -1.512655 12 6 0 -0.186608 -0.736788 -1.197169 13 1 0 0.434277 -1.269160 -1.967237 14 1 0 -1.261647 -0.850680 -1.512655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1508960 5.0397622 2.6617730 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 131.7608754482 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003425 Ang= -0.39 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=9.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277208785942E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020665 -0.000083945 -0.000230619 2 6 -0.000106160 -0.000279994 0.000266058 3 6 0.000135251 -0.000001319 0.000205826 4 6 -0.000039157 -0.000068715 -0.000011020 5 6 0.000057099 0.000055364 0.000007138 6 1 0.000002019 0.000028539 0.000008599 7 1 -0.000032203 0.000067912 -0.000009867 8 1 -0.000028357 -0.000008940 -0.000002900 9 1 0.000007211 -0.000012064 -0.000005389 10 1 0.000014475 -0.000004072 0.000000697 11 1 -0.000012272 0.000046011 0.000091692 12 6 0.000161914 0.000238507 -0.000278121 13 1 -0.000068517 0.000007035 0.000031660 14 1 -0.000070637 0.000015682 -0.000073753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279994 RMS 0.000108019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176274 RMS 0.000048407 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.98D-05 DEPred=-3.47D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.4000D+00 5.2083D-01 Trust test= 1.15D+00 RLast= 1.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00673 0.01043 0.01638 0.02009 Eigenvalues --- 0.02634 0.02793 0.03993 0.04103 0.04242 Eigenvalues --- 0.04845 0.07793 0.07970 0.08286 0.09529 Eigenvalues --- 0.10604 0.10732 0.11039 0.11175 0.15833 Eigenvalues --- 0.16442 0.17239 0.31544 0.32489 0.35643 Eigenvalues --- 0.38789 0.40137 0.40155 0.40785 0.41091 Eigenvalues --- 0.41305 0.44309 0.44368 0.50033 0.67493 Eigenvalues --- 0.74811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.69049126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17226 -0.05562 -0.08524 -0.03140 Iteration 1 RMS(Cart)= 0.01087257 RMS(Int)= 0.00015429 Iteration 2 RMS(Cart)= 0.00007199 RMS(Int)= 0.00014333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014333 ClnCor: largest displacement from symmetrization is 2.48D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80394 -0.00010 -0.00031 -0.00051 -0.00088 2.80306 R2 2.53771 0.00001 -0.00027 0.00014 -0.00006 2.53765 R3 2.07901 -0.00002 0.00015 -0.00002 0.00012 2.07913 R4 2.12283 -0.00007 0.00032 -0.00026 0.00006 2.12289 R5 2.12811 -0.00010 -0.00005 -0.00009 -0.00014 2.12798 R6 2.87258 0.00018 0.00034 0.00038 0.00058 2.87316 R7 2.53771 0.00001 -0.00027 0.00014 -0.00006 2.53765 R8 2.07901 -0.00002 0.00015 -0.00002 0.00012 2.07913 R9 2.80394 -0.00010 -0.00031 -0.00051 -0.00088 2.80306 R10 2.73983 -0.00002 -0.00018 -0.00042 -0.00047 2.73936 R11 2.07813 -0.00001 -0.00002 0.00006 0.00004 2.07818 R12 2.07813 -0.00001 -0.00002 0.00006 0.00004 2.07818 R13 2.12283 -0.00007 0.00032 -0.00026 0.00006 2.12289 R14 2.12811 -0.00010 -0.00005 -0.00009 -0.00014 2.12798 A1 2.13571 -0.00006 0.00202 -0.00036 0.00133 2.13704 A2 2.02243 0.00005 -0.00114 0.00030 -0.00067 2.02176 A3 2.12443 0.00001 -0.00083 0.00006 -0.00061 2.12382 A4 1.91072 0.00001 -0.00188 0.00077 -0.00094 1.90978 A5 1.88013 -0.00004 -0.00029 -0.00062 -0.00074 1.87939 A6 1.99573 0.00004 0.00317 0.00034 0.00291 1.99864 A7 1.86257 0.00002 -0.00050 0.00025 -0.00034 1.86223 A8 1.90044 0.00002 -0.00063 -0.00003 -0.00044 1.90000 A9 1.90966 -0.00005 -0.00006 -0.00071 -0.00066 1.90900 A10 2.12443 0.00001 -0.00083 0.00006 -0.00061 2.12382 A11 2.13571 -0.00006 0.00202 -0.00036 0.00133 2.13704 A12 2.02243 0.00005 -0.00114 0.00030 -0.00067 2.02176 A13 2.10261 0.00005 0.00043 0.00029 0.00057 2.10318 A14 2.12985 -0.00003 -0.00033 -0.00017 -0.00043 2.12942 A15 2.05073 -0.00002 -0.00009 -0.00012 -0.00014 2.05059 A16 2.10261 0.00005 0.00043 0.00029 0.00057 2.10318 A17 2.12985 -0.00003 -0.00033 -0.00017 -0.00043 2.12942 A18 2.05073 -0.00002 -0.00009 -0.00012 -0.00014 2.05059 A19 1.99573 0.00004 0.00317 0.00034 0.00291 1.99864 A20 1.90044 0.00002 -0.00063 -0.00003 -0.00044 1.90000 A21 1.90966 -0.00005 -0.00006 -0.00071 -0.00066 1.90900 A22 1.91072 0.00001 -0.00188 0.00077 -0.00094 1.90978 A23 1.88013 -0.00004 -0.00029 -0.00062 -0.00074 1.87939 A24 1.86257 0.00002 -0.00050 0.00025 -0.00034 1.86223 D1 2.48183 -0.00003 -0.01598 -0.00008 -0.01616 2.46567 D2 -1.78237 -0.00002 -0.01775 0.00027 -0.01746 -1.79983 D3 0.34428 -0.00009 -0.01600 -0.00086 -0.01693 0.32735 D4 -0.69689 0.00000 -0.01469 0.00011 -0.01465 -0.71154 D5 1.32210 0.00001 -0.01646 0.00046 -0.01595 1.30615 D6 -2.83444 -0.00006 -0.01470 -0.00068 -0.01542 -2.84986 D7 -0.03156 0.00001 0.00157 -0.00009 0.00147 -0.03009 D8 3.11124 0.00003 0.00113 0.00012 0.00127 3.11251 D9 -3.13389 -0.00003 0.00021 -0.00030 -0.00013 -3.13402 D10 0.00891 -0.00001 -0.00024 -0.00008 -0.00033 0.00858 D11 -0.47599 0.00010 0.02227 0.00112 0.02340 -0.45259 D12 -2.61913 0.00005 0.02297 -0.00009 0.02293 -2.59620 D13 1.63439 0.00004 0.02396 0.00003 0.02395 1.65834 D14 -2.61913 0.00005 0.02297 -0.00009 0.02293 -2.59620 D15 1.52092 -0.00001 0.02367 -0.00129 0.02245 1.54337 D16 -0.50875 -0.00002 0.02466 -0.00118 0.02347 -0.48528 D17 1.63439 0.00004 0.02396 0.00003 0.02395 1.65834 D18 -0.50875 -0.00002 0.02466 -0.00118 0.02347 -0.48528 D19 -2.53842 -0.00003 0.02565 -0.00106 0.02449 -2.51393 D20 -3.13389 -0.00003 0.00021 -0.00030 -0.00013 -3.13402 D21 0.00891 -0.00001 -0.00024 -0.00008 -0.00033 0.00858 D22 -0.03156 0.00001 0.00157 -0.00009 0.00147 -0.03009 D23 3.11124 0.00003 0.00113 0.00012 0.00127 3.11251 D24 0.34428 -0.00009 -0.01600 -0.00086 -0.01693 0.32735 D25 2.48183 -0.00003 -0.01598 -0.00008 -0.01616 2.46567 D26 -1.78237 -0.00002 -0.01775 0.00027 -0.01746 -1.79983 D27 -2.83444 -0.00006 -0.01470 -0.00068 -0.01542 -2.84986 D28 -0.69689 0.00000 -0.01469 0.00011 -0.01465 -0.71154 D29 1.32210 0.00001 -0.01646 0.00046 -0.01595 1.30615 D30 -0.14166 0.00003 0.00646 0.00059 0.00708 -0.13458 D31 2.99877 0.00001 0.00688 0.00038 0.00727 3.00605 D32 2.99877 0.00001 0.00688 0.00038 0.00727 3.00605 D33 -0.14397 -0.00001 0.00730 0.00017 0.00747 -0.13651 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.037642 0.001800 NO RMS Displacement 0.010870 0.001200 NO Predicted change in Energy=-7.498707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546376 -1.715202 0.108491 2 6 0 -1.138426 -1.940224 -0.300490 3 6 0 -0.879289 0.553632 0.010691 4 6 0 -2.203391 0.683991 0.192485 5 6 0 -3.047243 -0.487595 0.321568 6 1 0 -3.170792 -2.617012 0.194200 7 1 0 -0.738197 -2.850016 0.223043 8 1 0 -0.219785 1.429334 -0.082609 9 1 0 -2.689896 1.668660 0.248457 10 1 0 -4.099390 -0.327347 0.598515 11 1 0 -1.135376 -2.173327 -1.402171 12 6 0 -0.208045 -0.768481 -0.030203 13 1 0 0.596258 -0.754985 -0.814362 14 1 0 0.307333 -0.921142 0.959305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483315 0.000000 3 C 2.817153 2.526521 0.000000 4 C 2.425041 2.874663 1.342866 0.000000 5 C 1.342866 2.478038 2.425041 1.449608 0.000000 6 H 1.100229 2.198470 3.916331 3.439839 2.136798 7 H 2.137857 1.123383 3.413183 3.825825 3.304910 8 H 3.916331 3.499328 1.100229 2.136798 3.439839 9 H 3.389795 3.966415 2.139653 1.099723 2.186887 10 H 2.139653 3.489540 3.389795 2.186887 1.099723 11 H 2.117286 1.126076 3.081893 3.442071 3.077044 12 C 2.526521 1.520410 1.483315 2.478038 2.874663 13 H 3.413183 2.162865 2.137857 3.304910 3.825825 14 H 3.081893 2.171596 2.117286 3.077044 3.442071 6 7 8 9 10 6 H 0.000000 7 H 2.443898 0.000000 8 H 5.015773 4.321459 0.000000 9 H 4.312909 4.922215 2.503663 0.000000 10 H 2.503663 4.219295 4.312909 2.468452 0.000000 11 H 2.624533 1.804711 3.944453 4.461162 4.024395 12 C 3.499328 2.162865 2.198470 3.489540 3.966415 13 H 4.321459 2.691864 2.443898 4.219295 4.922215 14 H 3.944453 2.314254 2.624533 4.024395 4.461162 11 12 13 14 11 H 0.000000 12 C 2.171596 0.000000 13 H 2.314254 1.123383 0.000000 14 H 3.037425 1.126076 1.804711 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 0.026440 1.408328 0.117257 2 6 0 0.177333 0.739232 -1.197948 3 6 0 -0.026440 -1.408328 0.117257 4 6 0 0.026440 -0.724321 1.271652 5 6 0 -0.026440 0.724321 1.271652 6 1 0 -0.005086 2.507881 0.095063 7 1 0 -0.458816 1.265315 -1.959882 8 1 0 0.005086 -2.507881 0.095063 9 1 0 0.111447 -1.229184 2.244935 10 1 0 -0.111447 1.229184 2.244935 11 1 0 1.247014 0.866858 -1.525882 12 6 0 -0.177333 -0.739232 -1.197948 13 1 0 0.458816 -1.265315 -1.959882 14 1 0 -1.247014 -0.866858 -1.525882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1493343 5.0388378 2.6583887 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 131.7467327933 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001753 Ang= -0.20 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=5.08D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277129882720E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139969 0.000058765 -0.000035835 2 6 0.000110133 -0.000134573 0.000074590 3 6 -0.000079890 0.000104832 0.000083406 4 6 0.000018232 0.000003013 -0.000008681 5 6 0.000004096 -0.000019628 0.000003850 6 1 0.000003338 0.000010849 0.000007624 7 1 -0.000024059 0.000012252 0.000004191 8 1 -0.000011316 -0.000004913 -0.000005898 9 1 -0.000001108 -0.000002819 -0.000001492 10 1 0.000002748 0.000001599 0.000001137 11 1 0.000011901 0.000011231 0.000002057 12 6 0.000132453 -0.000045936 -0.000127079 13 1 -0.000018531 0.000019440 0.000005024 14 1 -0.000008028 -0.000014112 -0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139969 RMS 0.000054233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124482 RMS 0.000025805 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.89D-06 DEPred=-7.50D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 2.4000D+00 2.7362D-01 Trust test= 1.05D+00 RLast= 9.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00673 0.01043 0.01633 0.02009 Eigenvalues --- 0.02636 0.02793 0.03993 0.04127 0.04242 Eigenvalues --- 0.04852 0.07836 0.07962 0.08285 0.09526 Eigenvalues --- 0.10604 0.10732 0.11053 0.11175 0.15883 Eigenvalues --- 0.16427 0.17206 0.31540 0.32625 0.35754 Eigenvalues --- 0.39003 0.40136 0.40190 0.40785 0.41091 Eigenvalues --- 0.41305 0.44366 0.44520 0.50027 0.67475 Eigenvalues --- 0.74817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.74367154D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02770 0.12770 -0.13238 -0.01559 -0.00744 Iteration 1 RMS(Cart)= 0.00500670 RMS(Int)= 0.00005515 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005378 ClnCor: largest displacement from symmetrization is 6.59D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80306 0.00012 0.00008 0.00002 0.00008 2.80314 R2 2.53765 -0.00002 -0.00016 0.00001 -0.00012 2.53753 R3 2.07913 -0.00001 0.00006 0.00000 0.00006 2.07919 R4 2.12289 -0.00002 0.00008 -0.00003 0.00004 2.12293 R5 2.12798 0.00000 -0.00009 0.00009 -0.00001 2.12797 R6 2.87316 0.00005 0.00020 -0.00001 0.00013 2.87329 R7 2.53765 -0.00002 -0.00016 0.00001 -0.00012 2.53753 R8 2.07913 -0.00001 0.00006 0.00000 0.00006 2.07919 R9 2.80306 0.00012 0.00008 0.00002 0.00008 2.80314 R10 2.73936 0.00000 -0.00024 0.00005 -0.00014 2.73922 R11 2.07818 0.00000 0.00000 0.00003 0.00003 2.07820 R12 2.07818 0.00000 0.00000 0.00003 0.00003 2.07820 R13 2.12289 -0.00002 0.00008 -0.00003 0.00004 2.12293 R14 2.12798 0.00000 -0.00009 0.00009 -0.00001 2.12797 A1 2.13704 0.00001 0.00094 0.00002 0.00084 2.13788 A2 2.02176 0.00000 -0.00060 0.00000 -0.00055 2.02121 A3 2.12382 -0.00001 -0.00031 -0.00002 -0.00027 2.12355 A4 1.90978 0.00001 -0.00084 0.00005 -0.00072 1.90906 A5 1.87939 0.00000 -0.00025 0.00004 -0.00014 1.87926 A6 1.99864 -0.00002 0.00134 0.00001 0.00112 1.99976 A7 1.86223 0.00000 -0.00014 0.00006 -0.00012 1.86211 A8 1.90000 0.00002 -0.00003 0.00002 0.00007 1.90007 A9 1.90900 -0.00001 -0.00016 -0.00019 -0.00030 1.90870 A10 2.12382 -0.00001 -0.00031 -0.00002 -0.00027 2.12355 A11 2.13704 0.00001 0.00094 0.00002 0.00084 2.13788 A12 2.02176 0.00000 -0.00060 0.00000 -0.00055 2.02121 A13 2.10318 0.00001 0.00021 -0.00001 0.00015 2.10332 A14 2.12942 -0.00001 -0.00011 -0.00003 -0.00011 2.12931 A15 2.05059 -0.00001 -0.00010 0.00004 -0.00004 2.05055 A16 2.10318 0.00001 0.00021 -0.00001 0.00015 2.10332 A17 2.12942 -0.00001 -0.00011 -0.00003 -0.00011 2.12931 A18 2.05059 -0.00001 -0.00010 0.00004 -0.00004 2.05055 A19 1.99864 -0.00002 0.00134 0.00001 0.00112 1.99976 A20 1.90000 0.00002 -0.00003 0.00002 0.00007 1.90007 A21 1.90900 -0.00001 -0.00016 -0.00019 -0.00030 1.90870 A22 1.90978 0.00001 -0.00084 0.00005 -0.00072 1.90906 A23 1.87939 0.00000 -0.00025 0.00004 -0.00014 1.87926 A24 1.86223 0.00000 -0.00014 0.00006 -0.00012 1.86211 D1 2.46567 0.00000 -0.00738 0.00002 -0.00740 2.45826 D2 -1.79983 0.00001 -0.00814 0.00014 -0.00799 -1.80782 D3 0.32735 -0.00003 -0.00765 -0.00006 -0.00773 0.31962 D4 -0.71154 0.00001 -0.00642 -0.00009 -0.00653 -0.71807 D5 1.30615 0.00002 -0.00717 0.00003 -0.00712 1.29903 D6 -2.84986 -0.00002 -0.00669 -0.00016 -0.00686 -2.85672 D7 -0.03009 0.00001 0.00073 -0.00003 0.00070 -0.02939 D8 3.11251 0.00001 0.00064 0.00000 0.00064 3.11315 D9 -3.13402 0.00000 -0.00028 0.00009 -0.00021 -3.13423 D10 0.00858 0.00000 -0.00038 0.00011 -0.00028 0.00831 D11 -0.45259 0.00005 0.01069 0.00010 0.01079 -0.44180 D12 -2.59620 0.00003 0.01087 0.00000 0.01089 -2.58531 D13 1.65834 0.00002 0.01115 0.00003 0.01116 1.66949 D14 -2.59620 0.00003 0.01087 0.00000 0.01089 -2.58531 D15 1.54337 0.00001 0.01106 -0.00009 0.01099 1.55436 D16 -0.48528 0.00000 0.01134 -0.00007 0.01126 -0.47402 D17 1.65834 0.00002 0.01115 0.00003 0.01116 1.66949 D18 -0.48528 0.00000 0.01134 -0.00007 0.01126 -0.47402 D19 -2.51393 0.00000 0.01162 -0.00005 0.01153 -2.50240 D20 -3.13402 0.00000 -0.00028 0.00009 -0.00021 -3.13423 D21 0.00858 0.00000 -0.00038 0.00011 -0.00028 0.00831 D22 -0.03009 0.00001 0.00073 -0.00003 0.00070 -0.02939 D23 3.11251 0.00001 0.00064 0.00000 0.00064 3.11315 D24 0.32735 -0.00003 -0.00765 -0.00006 -0.00773 0.31962 D25 2.46567 0.00000 -0.00738 0.00002 -0.00740 2.45826 D26 -1.79983 0.00001 -0.00814 0.00014 -0.00799 -1.80782 D27 -2.84986 -0.00002 -0.00669 -0.00016 -0.00686 -2.85672 D28 -0.71154 0.00001 -0.00642 -0.00009 -0.00653 -0.71807 D29 1.30615 0.00002 -0.00717 0.00003 -0.00712 1.29903 D30 -0.13458 0.00001 0.00311 0.00008 0.00320 -0.13138 D31 3.00605 0.00000 0.00321 0.00005 0.00326 3.00931 D32 3.00605 0.00000 0.00321 0.00005 0.00326 3.00931 D33 -0.13651 0.00000 0.00330 0.00003 0.00332 -0.13318 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017344 0.001800 NO RMS Displacement 0.005006 0.001200 NO Predicted change in Energy=-1.421975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547192 -1.714684 0.106433 2 6 0 -1.138067 -1.941161 -0.297832 3 6 0 -0.879419 0.553818 0.012954 4 6 0 -2.203465 0.684231 0.194633 5 6 0 -3.048065 -0.487168 0.319614 6 1 0 -3.172510 -2.616168 0.189366 7 1 0 -0.739281 -2.847832 0.232221 8 1 0 -0.219693 1.429699 -0.077423 9 1 0 -2.689405 1.669017 0.253635 10 1 0 -4.101000 -0.326873 0.593578 11 1 0 -1.132393 -2.181119 -1.398025 12 6 0 -0.207803 -0.767990 -0.032992 13 1 0 0.591475 -0.752804 -0.822270 14 1 0 0.314202 -0.920681 0.953027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483360 0.000000 3 C 2.817145 2.527530 0.000000 4 C 2.425020 2.875809 1.342801 0.000000 5 C 1.342801 2.478593 2.425020 1.449533 0.000000 6 H 1.100261 2.198170 3.916401 3.439725 2.136607 7 H 2.137380 1.123405 3.411589 3.823705 3.303158 8 H 3.916401 3.500670 1.100261 2.136607 3.439725 9 H 3.389885 3.967890 2.139543 1.099737 2.186807 10 H 2.139543 3.489915 3.389885 2.186807 1.099737 11 H 2.117219 1.126071 3.087837 3.448766 3.080512 12 C 2.527530 1.520481 1.483360 2.478593 2.875809 13 H 3.411589 2.162995 2.137380 3.303158 3.823705 14 H 3.087837 2.171431 2.117219 3.080512 3.448766 6 7 8 9 10 6 H 0.000000 7 H 2.444608 0.000000 8 H 5.015909 4.320083 0.000000 9 H 4.312810 4.919895 2.503268 0.000000 10 H 2.503268 4.217460 4.312810 2.468144 0.000000 11 H 2.621289 1.804645 3.951584 4.469431 4.027076 12 C 3.500670 2.162995 2.198170 3.489915 3.967890 13 H 4.320083 2.696666 2.444608 4.217460 4.919895 14 H 3.951584 2.311557 2.621289 4.027076 4.469431 11 12 13 14 11 H 0.000000 12 C 2.171431 0.000000 13 H 2.311557 1.123405 0.000000 14 H 3.034598 1.126071 1.804645 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 0.025807 1.408336 0.117677 2 6 0 0.173117 0.740268 -1.198506 3 6 0 -0.025807 -1.408336 0.117677 4 6 0 0.025807 -0.724307 1.272040 5 6 0 -0.025807 0.724307 1.272040 6 1 0 -0.005023 2.507949 0.095912 7 1 0 -0.470072 1.263738 -1.956349 8 1 0 0.005023 -2.507949 0.095912 9 1 0 0.108758 -1.229271 2.245463 10 1 0 -0.108758 1.229271 2.245463 11 1 0 1.240221 0.874098 -1.532294 12 6 0 -0.173117 -0.740268 -1.198506 13 1 0 0.470072 -1.263738 -1.956349 14 1 0 -1.240221 -0.874098 -1.532294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491222 5.0371959 2.6567004 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 131.7377588673 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000801 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277115267697E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032784 0.000004160 -0.000018492 2 6 0.000013093 -0.000040379 0.000029740 3 6 -0.000007051 0.000025481 0.000027111 4 6 -0.000000241 -0.000006677 -0.000001359 5 6 0.000006516 0.000002007 0.000000001 6 1 0.000000716 0.000004890 0.000001900 7 1 -0.000006978 0.000004623 0.000003303 8 1 -0.000004882 -0.000001790 -0.000000998 9 1 -0.000000157 -0.000002992 -0.000001000 10 1 0.000003013 0.000000866 0.000000382 11 1 0.000002151 0.000000639 -0.000003035 12 6 0.000032772 0.000006250 -0.000039664 13 1 -0.000006934 0.000005728 -0.000000293 14 1 0.000000763 -0.000002808 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040379 RMS 0.000014310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028216 RMS 0.000006603 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.46D-06 DEPred=-1.42D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.4000D+00 1.2724D-01 Trust test= 1.03D+00 RLast= 4.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00673 0.01043 0.01640 0.02009 Eigenvalues --- 0.02639 0.02793 0.03993 0.04127 0.04242 Eigenvalues --- 0.04848 0.07921 0.07967 0.08284 0.09524 Eigenvalues --- 0.10608 0.10733 0.11062 0.11175 0.15881 Eigenvalues --- 0.16419 0.17190 0.31537 0.32493 0.36374 Eigenvalues --- 0.39302 0.40136 0.40168 0.40784 0.41129 Eigenvalues --- 0.41305 0.44366 0.44922 0.50027 0.67465 Eigenvalues --- 0.74808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.21183552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37395 -0.29662 -0.07636 0.00090 -0.00187 Iteration 1 RMS(Cart)= 0.00283467 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80314 0.00002 -0.00004 0.00000 -0.00004 2.80310 R2 2.53753 0.00000 -0.00005 0.00000 -0.00005 2.53748 R3 2.07919 0.00000 0.00003 0.00000 0.00003 2.07922 R4 2.12293 0.00000 0.00002 0.00002 0.00004 2.12296 R5 2.12797 0.00000 -0.00002 0.00003 0.00001 2.12798 R6 2.87329 0.00003 0.00010 0.00002 0.00011 2.87340 R7 2.53753 0.00000 -0.00005 0.00000 -0.00005 2.53748 R8 2.07919 0.00000 0.00003 0.00000 0.00003 2.07922 R9 2.80314 0.00002 -0.00004 0.00000 -0.00004 2.80310 R10 2.73922 -0.00001 -0.00008 -0.00003 -0.00010 2.73912 R11 2.07820 0.00000 0.00001 0.00000 0.00001 2.07821 R12 2.07820 0.00000 0.00001 0.00000 0.00001 2.07821 R13 2.12293 0.00000 0.00002 0.00002 0.00004 2.12296 R14 2.12797 0.00000 -0.00002 0.00003 0.00001 2.12798 A1 2.13788 0.00000 0.00044 -0.00002 0.00040 2.13829 A2 2.02121 0.00000 -0.00027 0.00001 -0.00024 2.02097 A3 2.12355 0.00000 -0.00016 0.00001 -0.00015 2.12341 A4 1.90906 0.00000 -0.00036 -0.00003 -0.00038 1.90868 A5 1.87926 0.00000 -0.00011 0.00002 -0.00008 1.87918 A6 1.99976 0.00000 0.00068 0.00000 0.00065 2.00041 A7 1.86211 0.00000 -0.00007 -0.00001 -0.00009 1.86203 A8 1.90007 0.00001 -0.00002 -0.00002 -0.00003 1.90004 A9 1.90870 0.00000 -0.00016 0.00003 -0.00013 1.90858 A10 2.12355 0.00000 -0.00016 0.00001 -0.00015 2.12341 A11 2.13788 0.00000 0.00044 -0.00002 0.00040 2.13829 A12 2.02121 0.00000 -0.00027 0.00001 -0.00024 2.02097 A13 2.10332 0.00001 0.00010 0.00002 0.00011 2.10343 A14 2.12931 0.00000 -0.00007 0.00001 -0.00007 2.12924 A15 2.05055 -0.00001 -0.00003 -0.00002 -0.00004 2.05051 A16 2.10332 0.00001 0.00010 0.00002 0.00011 2.10343 A17 2.12931 0.00000 -0.00007 0.00001 -0.00007 2.12924 A18 2.05055 -0.00001 -0.00003 -0.00002 -0.00004 2.05051 A19 1.99976 0.00000 0.00068 0.00000 0.00065 2.00041 A20 1.90007 0.00001 -0.00002 -0.00002 -0.00003 1.90004 A21 1.90870 0.00000 -0.00016 0.00003 -0.00013 1.90858 A22 1.90906 0.00000 -0.00036 -0.00003 -0.00038 1.90868 A23 1.87926 0.00000 -0.00011 0.00002 -0.00008 1.87918 A24 1.86211 0.00000 -0.00007 -0.00001 -0.00009 1.86203 D1 2.45826 0.00000 -0.00417 -0.00005 -0.00423 2.45404 D2 -1.80782 0.00000 -0.00451 -0.00006 -0.00457 -1.81239 D3 0.31962 -0.00001 -0.00435 -0.00001 -0.00436 0.31525 D4 -0.71807 0.00000 -0.00371 -0.00006 -0.00377 -0.72185 D5 1.29903 0.00000 -0.00405 -0.00007 -0.00412 1.29491 D6 -2.85672 -0.00001 -0.00390 -0.00001 -0.00391 -2.86063 D7 -0.02939 0.00000 0.00039 0.00000 0.00039 -0.02899 D8 3.11315 0.00000 0.00034 0.00003 0.00037 3.11352 D9 -3.13423 0.00000 -0.00009 0.00001 -0.00008 -3.13431 D10 0.00831 0.00000 -0.00014 0.00003 -0.00011 0.00820 D11 -0.44180 0.00001 0.00605 0.00000 0.00606 -0.43574 D12 -2.58531 0.00001 0.00606 0.00005 0.00612 -2.57919 D13 1.66949 0.00001 0.00625 0.00006 0.00631 1.67580 D14 -2.58531 0.00001 0.00606 0.00005 0.00612 -2.57919 D15 1.55436 0.00000 0.00607 0.00010 0.00618 1.56054 D16 -0.47402 0.00000 0.00626 0.00011 0.00637 -0.46765 D17 1.66949 0.00001 0.00625 0.00006 0.00631 1.67580 D18 -0.47402 0.00000 0.00626 0.00011 0.00637 -0.46765 D19 -2.50240 0.00000 0.00645 0.00011 0.00655 -2.49584 D20 -3.13423 0.00000 -0.00009 0.00001 -0.00008 -3.13431 D21 0.00831 0.00000 -0.00014 0.00003 -0.00011 0.00820 D22 -0.02939 0.00000 0.00039 0.00000 0.00039 -0.02899 D23 3.11315 0.00000 0.00034 0.00003 0.00037 3.11352 D24 0.31962 -0.00001 -0.00435 -0.00001 -0.00436 0.31525 D25 2.45826 0.00000 -0.00417 -0.00005 -0.00423 2.45404 D26 -1.80782 0.00000 -0.00451 -0.00006 -0.00457 -1.81239 D27 -2.85672 -0.00001 -0.00390 -0.00001 -0.00391 -2.86063 D28 -0.71807 0.00000 -0.00371 -0.00006 -0.00377 -0.72185 D29 1.29903 0.00000 -0.00405 -0.00007 -0.00412 1.29491 D30 -0.13138 0.00000 0.00181 0.00000 0.00181 -0.12957 D31 3.00931 0.00000 0.00185 -0.00002 0.00183 3.01114 D32 3.00931 0.00000 0.00185 -0.00002 0.00183 3.01114 D33 -0.13318 0.00000 0.00190 -0.00004 0.00185 -0.13133 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009805 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-2.329066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547650 -1.714433 0.105263 2 6 0 -1.137907 -1.941664 -0.296329 3 6 0 -0.879449 0.553931 0.014230 4 6 0 -2.203479 0.684337 0.195842 5 6 0 -3.048494 -0.486945 0.318500 6 1 0 -3.173500 -2.615713 0.186595 7 1 0 -0.739869 -2.846524 0.237409 8 1 0 -0.219613 1.429922 -0.074455 9 1 0 -2.689124 1.669171 0.256550 10 1 0 -4.101860 -0.326595 0.590789 11 1 0 -1.130756 -2.185534 -1.395659 12 6 0 -0.207702 -0.767682 -0.034552 13 1 0 0.588710 -0.751616 -0.826734 14 1 0 0.318076 -0.920367 0.949468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483336 0.000000 3 C 2.817207 2.528091 0.000000 4 C 2.425027 2.876379 1.342774 0.000000 5 C 1.342774 2.478823 2.425027 1.449481 0.000000 6 H 1.100277 2.197999 3.916507 3.439674 2.136511 7 H 2.137093 1.123424 3.410629 3.822416 3.302112 8 H 3.916507 3.501440 1.100277 2.136511 3.439674 9 H 3.389938 3.968637 2.139486 1.099743 2.186737 10 H 2.139486 3.490050 3.389938 2.186737 1.099743 11 H 2.117142 1.126078 3.091215 3.452502 3.082412 12 C 2.528091 1.520540 1.483336 2.478823 2.876379 13 H 3.410629 2.163041 2.137093 3.302112 3.822416 14 H 3.091215 2.171392 2.117142 3.082412 3.452502 6 7 8 9 10 6 H 0.000000 7 H 2.445080 0.000000 8 H 5.016050 4.319250 0.000000 9 H 4.312743 4.918482 2.503056 0.000000 10 H 2.503056 4.216386 4.312743 2.467919 0.000000 11 H 2.619425 1.804609 3.955665 4.474043 4.028535 12 C 3.501440 2.163041 2.197999 3.490050 3.968637 13 H 4.319250 2.699289 2.445080 4.216386 4.918482 14 H 3.955665 2.310056 2.619425 4.028535 4.474043 11 12 13 14 11 H 0.000000 12 C 2.171392 0.000000 13 H 2.310056 1.123424 0.000000 14 H 3.033049 1.126078 1.804609 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 0.025450 1.408374 0.117890 2 6 0 0.170738 0.740850 -1.198768 3 6 0 -0.025450 -1.408374 0.117890 4 6 0 0.025450 -0.724294 1.272224 5 6 0 -0.025450 0.724294 1.272224 6 1 0 -0.004954 2.508020 0.096392 7 1 0 -0.476436 1.262755 -1.954324 8 1 0 0.004954 -2.508020 0.096392 9 1 0 0.107250 -1.229290 2.245734 10 1 0 -0.107250 1.229290 2.245734 11 1 0 1.236354 0.878223 -1.535876 12 6 0 -0.170738 -0.740850 -1.198768 13 1 0 0.476436 -1.262755 -1.954324 14 1 0 -1.236354 -0.878223 -1.535876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 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 131.7331907665 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000453 Ang= -0.05 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=1.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112845206E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003681 0.000000520 -0.000000996 2 6 0.000002074 -0.000001807 0.000002472 3 6 -0.000001133 0.000003062 0.000002037 4 6 -0.000001008 -0.000000774 -0.000000200 5 6 0.000000522 0.000001136 0.000000305 6 1 0.000000339 0.000000905 0.000000130 7 1 -0.000000611 -0.000000193 0.000001083 8 1 -0.000000792 -0.000000568 -0.000000032 9 1 0.000000416 -0.000000488 -0.000000121 10 1 0.000000590 -0.000000260 -0.000000097 11 1 0.000001034 -0.000000368 -0.000001435 12 6 0.000001529 -0.000000874 -0.000003252 13 1 -0.000000266 0.000000846 -0.000000893 14 1 0.000000988 -0.000001137 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002902 RMS 0.000000732 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.42D-07 DEPred=-2.33D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.40D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00673 0.01043 0.01637 0.02009 Eigenvalues --- 0.02640 0.02793 0.03993 0.04132 0.04241 Eigenvalues --- 0.04845 0.07931 0.07965 0.08284 0.09523 Eigenvalues --- 0.10610 0.10733 0.11064 0.11175 0.15892 Eigenvalues --- 0.16414 0.17181 0.31536 0.32511 0.36347 Eigenvalues --- 0.39379 0.40136 0.40144 0.40784 0.41130 Eigenvalues --- 0.41305 0.44365 0.45064 0.50012 0.67460 Eigenvalues --- 0.74808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.38097402D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17882 -0.16453 -0.02401 0.00604 0.00368 Iteration 1 RMS(Cart)= 0.00039984 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 4.79D-14 for atom 10. 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 -0.00001 2.80309 R2 2.53748 0.00000 -0.00001 0.00000 -0.00001 2.53747 R3 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 R4 2.12296 0.00000 0.00001 0.00000 0.00001 2.12297 R5 2.12798 0.00000 0.00001 0.00000 0.00000 2.12798 R6 2.87340 0.00000 0.00001 0.00000 0.00001 2.87341 R7 2.53748 0.00000 -0.00001 0.00000 -0.00001 2.53747 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 R9 2.80310 0.00000 0.00000 0.00000 -0.00001 2.80309 R10 2.73912 0.00000 -0.00001 0.00000 -0.00002 2.73911 R11 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R12 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R13 2.12296 0.00000 0.00001 0.00000 0.00001 2.12297 R14 2.12798 0.00000 0.00001 0.00000 0.00000 2.12798 A1 2.13829 0.00000 0.00006 0.00000 0.00006 2.13835 A2 2.02097 0.00000 -0.00003 0.00000 -0.00004 2.02093 A3 2.12341 0.00000 -0.00002 0.00000 -0.00002 2.12338 A4 1.90868 0.00000 -0.00006 0.00000 -0.00006 1.90862 A5 1.87918 0.00000 0.00000 0.00001 0.00000 1.87918 A6 2.00041 0.00000 0.00009 0.00000 0.00009 2.00050 A7 1.86203 0.00000 -0.00001 0.00000 -0.00001 1.86201 A8 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A9 1.90858 0.00000 -0.00002 0.00000 -0.00002 1.90856 A10 2.12341 0.00000 -0.00002 0.00000 -0.00002 2.12338 A11 2.13829 0.00000 0.00006 0.00000 0.00006 2.13835 A12 2.02097 0.00000 -0.00003 0.00000 -0.00004 2.02093 A13 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A14 2.12924 0.00000 -0.00001 0.00000 -0.00001 2.12923 A15 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A16 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A17 2.12924 0.00000 -0.00001 0.00000 -0.00001 2.12923 A18 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A19 2.00041 0.00000 0.00009 0.00000 0.00009 2.00050 A20 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A21 1.90858 0.00000 -0.00002 0.00000 -0.00002 1.90856 A22 1.90868 0.00000 -0.00006 0.00000 -0.00006 1.90862 A23 1.87918 0.00000 0.00000 0.00001 0.00000 1.87918 A24 1.86203 0.00000 -0.00001 0.00000 -0.00001 1.86201 D1 2.45404 0.00000 -0.00059 0.00000 -0.00060 2.45344 D2 -1.81239 0.00000 -0.00064 -0.00001 -0.00065 -1.81303 D3 0.31525 0.00000 -0.00061 0.00000 -0.00061 0.31464 D4 -0.72185 0.00000 -0.00054 0.00000 -0.00053 -0.72238 D5 1.29491 0.00000 -0.00058 0.00000 -0.00058 1.29433 D6 -2.86063 0.00000 -0.00055 0.00000 -0.00055 -2.86118 D7 -0.02899 0.00000 0.00006 0.00000 0.00006 -0.02894 D8 3.11352 0.00000 0.00005 0.00000 0.00005 3.11357 D9 -3.13431 0.00000 -0.00001 0.00000 -0.00001 -3.13432 D10 0.00820 0.00000 -0.00001 -0.00001 -0.00002 0.00819 D11 -0.43574 0.00000 0.00084 0.00000 0.00085 -0.43489 D12 -2.57919 0.00000 0.00086 0.00001 0.00087 -2.57832 D13 1.67580 0.00000 0.00089 0.00001 0.00090 1.67670 D14 -2.57919 0.00000 0.00086 0.00001 0.00087 -2.57832 D15 1.56054 0.00000 0.00087 0.00001 0.00089 1.56143 D16 -0.46765 0.00000 0.00090 0.00001 0.00092 -0.46673 D17 1.67580 0.00000 0.00089 0.00001 0.00090 1.67670 D18 -0.46765 0.00000 0.00090 0.00001 0.00092 -0.46673 D19 -2.49584 0.00000 0.00093 0.00002 0.00094 -2.49490 D20 -3.13431 0.00000 -0.00001 0.00000 -0.00001 -3.13432 D21 0.00820 0.00000 -0.00001 -0.00001 -0.00002 0.00819 D22 -0.02899 0.00000 0.00006 0.00000 0.00006 -0.02894 D23 3.11352 0.00000 0.00005 0.00000 0.00005 3.11357 D24 0.31525 0.00000 -0.00061 0.00000 -0.00061 0.31464 D25 2.45404 0.00000 -0.00059 0.00000 -0.00060 2.45344 D26 -1.81239 0.00000 -0.00064 -0.00001 -0.00065 -1.81303 D27 -2.86063 0.00000 -0.00055 0.00000 -0.00055 -2.86118 D28 -0.72185 0.00000 -0.00054 0.00000 -0.00053 -0.72238 D29 1.29491 0.00000 -0.00058 0.00000 -0.00058 1.29433 D30 -0.12957 0.00000 0.00025 0.00000 0.00025 -0.12932 D31 3.01114 0.00000 0.00025 0.00000 0.00025 3.01140 D32 3.01114 0.00000 0.00025 0.00000 0.00025 3.01140 D33 -0.13133 0.00000 0.00026 0.00000 0.00026 -0.13107 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.916415D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,7) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,11) 1.1261 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5205 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4833 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0997 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.5148 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.793 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.6622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 109.3592 -DE/DX = 0.0 ! ! A5 A(1,2,11) 107.6689 -DE/DX = 0.0 ! ! A6 A(1,2,12) 114.6153 -DE/DX = 0.0 ! ! A7 A(7,2,11) 106.6863 -DE/DX = 0.0 ! ! A8 A(7,2,12) 108.8643 -DE/DX = 0.0 ! ! A9 A(11,2,12) 109.3534 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.6622 -DE/DX = 0.0 ! ! A11 A(4,3,12) 122.5148 -DE/DX = 0.0 ! ! A12 A(8,3,12) 115.793 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5179 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.9966 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.4855 -DE/DX = 0.0 ! ! A16 A(1,5,4) 120.5179 -DE/DX = 0.0 ! ! A17 A(1,5,10) 121.9966 -DE/DX = 0.0 ! ! A18 A(4,5,10) 117.4855 -DE/DX = 0.0 ! ! A19 A(2,12,3) 114.6153 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.8643 -DE/DX = 0.0 ! ! A21 A(2,12,14) 109.3534 -DE/DX = 0.0 ! ! A22 A(3,12,13) 109.3592 -DE/DX = 0.0 ! ! A23 A(3,12,14) 107.6689 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6863 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 140.6061 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) -103.842 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 18.0627 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -41.3587 -DE/DX = 0.0 ! ! D5 D(6,1,2,11) 74.1931 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -163.9021 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -1.6612 -DE/DX = 0.0 ! ! D8 D(2,1,5,10) 178.3914 -DE/DX = 0.0 ! ! D9 D(6,1,5,4) -179.5827 -DE/DX = 0.0 ! ! D10 D(6,1,5,10) 0.4699 -DE/DX = 0.0 ! ! D11 D(1,2,12,3) -24.966 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -147.7767 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 96.0163 -DE/DX = 0.0 ! ! D14 D(7,2,12,3) -147.7767 -DE/DX = 0.0 ! ! D15 D(7,2,12,13) 89.4126 -DE/DX = 0.0 ! ! D16 D(7,2,12,14) -26.7944 -DE/DX = 0.0 ! ! D17 D(11,2,12,3) 96.0163 -DE/DX = 0.0 ! ! D18 D(11,2,12,13) -26.7944 -DE/DX = 0.0 ! ! D19 D(11,2,12,14) -143.0013 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -179.5827 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 0.4699 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) -1.6612 -DE/DX = 0.0 ! ! D23 D(12,3,4,9) 178.3914 -DE/DX = 0.0 ! ! D24 D(4,3,12,2) 18.0627 -DE/DX = 0.0 ! ! D25 D(4,3,12,13) 140.6061 -DE/DX = 0.0 ! ! D26 D(4,3,12,14) -103.842 -DE/DX = 0.0 ! ! D27 D(8,3,12,2) -163.9021 -DE/DX = 0.0 ! ! D28 D(8,3,12,13) -41.3587 -DE/DX = 0.0 ! ! D29 D(8,3,12,14) 74.1931 -DE/DX = 0.0 ! ! D30 D(3,4,5,1) -7.4239 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 172.5257 -DE/DX = 0.0 ! ! D32 D(9,4,5,1) 172.5257 -DE/DX = 0.0 ! ! D33 D(9,4,5,10) -7.5246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547650 -1.714433 0.105263 2 6 0 -1.137907 -1.941664 -0.296329 3 6 0 -0.879449 0.553931 0.014230 4 6 0 -2.203479 0.684337 0.195842 5 6 0 -3.048494 -0.486945 0.318500 6 1 0 -3.173500 -2.615713 0.186595 7 1 0 -0.739869 -2.846524 0.237409 8 1 0 -0.219613 1.429922 -0.074455 9 1 0 -2.689124 1.669171 0.256550 10 1 0 -4.101860 -0.326595 0.590789 11 1 0 -1.130756 -2.185534 -1.395659 12 6 0 -0.207702 -0.767682 -0.034552 13 1 0 0.588710 -0.751616 -0.826734 14 1 0 0.318076 -0.920367 0.949468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483336 0.000000 3 C 2.817207 2.528091 0.000000 4 C 2.425027 2.876379 1.342774 0.000000 5 C 1.342774 2.478823 2.425027 1.449481 0.000000 6 H 1.100277 2.197999 3.916507 3.439674 2.136511 7 H 2.137093 1.123424 3.410629 3.822416 3.302112 8 H 3.916507 3.501440 1.100277 2.136511 3.439674 9 H 3.389938 3.968637 2.139486 1.099743 2.186737 10 H 2.139486 3.490050 3.389938 2.186737 1.099743 11 H 2.117142 1.126078 3.091215 3.452502 3.082412 12 C 2.528091 1.520540 1.483336 2.478823 2.876379 13 H 3.410629 2.163041 2.137093 3.302112 3.822416 14 H 3.091215 2.171392 2.117142 3.082412 3.452502 6 7 8 9 10 6 H 0.000000 7 H 2.445080 0.000000 8 H 5.016050 4.319250 0.000000 9 H 4.312743 4.918482 2.503056 0.000000 10 H 2.503056 4.216386 4.312743 2.467919 0.000000 11 H 2.619425 1.804609 3.955665 4.474043 4.028535 12 C 3.501440 2.163041 2.197999 3.490050 3.968637 13 H 4.319250 2.699289 2.445080 4.216386 4.918482 14 H 3.955665 2.310056 2.619425 4.028535 4.474043 11 12 13 14 11 H 0.000000 12 C 2.171392 0.000000 13 H 2.310056 1.123424 0.000000 14 H 3.033049 1.126078 1.804609 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 0.025450 1.408374 0.117890 2 6 0 0.170738 0.740850 -1.198768 3 6 0 -0.025450 -1.408374 0.117890 4 6 0 0.025450 -0.724294 1.272224 5 6 0 -0.025450 0.724294 1.272224 6 1 0 -0.004954 2.508020 0.096392 7 1 0 -0.476436 1.262755 -1.954324 8 1 0 0.004954 -2.508020 0.096392 9 1 0 0.107250 -1.229290 2.245734 10 1 0 -0.107250 1.229290 2.245734 11 1 0 1.236354 0.878223 -1.535876 12 6 0 -0.170738 -0.740850 -1.198768 13 1 0 0.476436 -1.262755 -1.954324 14 1 0 -1.236354 -0.878223 -1.535876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15728 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61859 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 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 4.154913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140046 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877233 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913749 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877233 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912181 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129150 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 H 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 C 0.000000 0.000000 13 H 0.913749 0.000000 14 H 0.000000 0.912181 Mulliken charges: 1 1 C -0.154913 2 C -0.129150 3 C -0.154913 4 C -0.140046 5 C -0.140046 6 H 0.122767 7 H 0.086251 8 H 0.122767 9 H 0.127272 10 H 0.127272 11 H 0.087819 12 C -0.129150 13 H 0.086251 14 H 0.087819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032146 2 C 0.044920 3 C -0.032146 4 C -0.012775 5 C -0.012775 12 C 0.044920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317331907665D+02 E-N=-2.214850751182D+02 KE=-2.018626707017D+01 Symmetry A KE=-1.162023588157D+01 Symmetry B KE=-8.566031188597D+00 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RAM1|ZDO|C6H8|XJ1213|02-Mar-2016|0 ||# opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-2.5476500491,-1.7144332135,0.1052627407|C,-1. 137906559,-1.9416641766,-0.296328504|C,-0.879449312,0.5539309809,0.014 230421|C,-2.2034787336,0.6843367148,0.1958423338|C,-3.0484937289,-0.48 69447098,0.318499776|H,-3.1735002826,-2.6157133107,0.1865946688|H,-0.7 398687082,-2.8465243135,0.2374094887|H,-0.2196129661,1.429921897,-0.07 44551037|H,-2.6891236071,1.6691710473,0.2565497144|H,-4.1018604603,-0. 3265953095,0.5907893105|H,-1.1307558175,-2.1855343563,-1.3956587656|C, -0.2077019753,-0.7676824099,-0.034551822|H,0.5887099985,-0.7516164214, -0.8267336792|H,0.3180764035,-0.9203665884,0.9494682286||Version=EM64W -G09RevD.01|State=1-A|HF=0.0277113|RMSD=3.250e-009|RMSF=1.316e-006|Dip ole=0.1341376,-0.0998122,-0.0290234|PG=C02 [X(C6H8)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 16:24:04 2016. 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=2,75=-5,116=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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5476500491,-1.7144332135,0.1052627407 C,0,-1.137906559,-1.9416641766,-0.296328504 C,0,-0.879449312,0.5539309809,0.014230421 C,0,-2.2034787336,0.6843367148,0.1958423338 C,0,-3.0484937289,-0.4869447098,0.318499776 H,0,-3.1735002826,-2.6157133107,0.1865946688 H,0,-0.7398687082,-2.8465243135,0.2374094887 H,0,-0.2196129661,1.429921897,-0.0744551037 H,0,-2.6891236071,1.6691710473,0.2565497144 H,0,-4.1018604603,-0.3265953095,0.5907893105 H,0,-1.1307558175,-2.1855343563,-1.3956587656 C,0,-0.2077019753,-0.7676824099,-0.034551822 H,0,0.5887099985,-0.7516164214,-0.8267336792 H,0,0.3180764035,-0.9203665884,0.9494682286 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(1,5) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.1234 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.1261 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5205 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3428 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1003 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4833 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4495 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0997 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.5148 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.793 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 121.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 109.3592 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 107.6689 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 114.6153 calculate D2E/DX2 analytically ! ! A7 A(7,2,11) 106.6863 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 108.8643 calculate D2E/DX2 analytically ! ! A9 A(11,2,12) 109.3534 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 121.6622 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 122.5148 calculate D2E/DX2 analytically ! ! A12 A(8,3,12) 115.793 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5179 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 121.9966 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.4855 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 120.5179 calculate D2E/DX2 analytically ! ! A17 A(1,5,10) 121.9966 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 117.4855 calculate D2E/DX2 analytically ! ! A19 A(2,12,3) 114.6153 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 108.8643 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 109.3534 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 109.3592 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 107.6689 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6863 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 140.6061 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,11) -103.842 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 18.0627 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -41.3587 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,11) 74.1931 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) -163.9021 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -1.6612 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,10) 178.3914 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,4) -179.5827 calculate D2E/DX2 analytically ! ! D10 D(6,1,5,10) 0.4699 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,3) -24.966 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -147.7767 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 96.0163 calculate D2E/DX2 analytically ! ! D14 D(7,2,12,3) -147.7767 calculate D2E/DX2 analytically ! ! D15 D(7,2,12,13) 89.4126 calculate D2E/DX2 analytically ! ! D16 D(7,2,12,14) -26.7944 calculate D2E/DX2 analytically ! ! D17 D(11,2,12,3) 96.0163 calculate D2E/DX2 analytically ! ! D18 D(11,2,12,13) -26.7944 calculate D2E/DX2 analytically ! ! D19 D(11,2,12,14) -143.0013 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -179.5827 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 0.4699 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,5) -1.6612 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,9) 178.3914 calculate D2E/DX2 analytically ! ! D24 D(4,3,12,2) 18.0627 calculate D2E/DX2 analytically ! ! D25 D(4,3,12,13) 140.6061 calculate D2E/DX2 analytically ! ! D26 D(4,3,12,14) -103.842 calculate D2E/DX2 analytically ! ! D27 D(8,3,12,2) -163.9021 calculate D2E/DX2 analytically ! ! D28 D(8,3,12,13) -41.3587 calculate D2E/DX2 analytically ! ! D29 D(8,3,12,14) 74.1931 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,1) -7.4239 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 172.5257 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,1) 172.5257 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,10) -7.5246 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 -2.547650 -1.714433 0.105263 2 6 0 -1.137907 -1.941664 -0.296329 3 6 0 -0.879449 0.553931 0.014230 4 6 0 -2.203479 0.684337 0.195842 5 6 0 -3.048494 -0.486945 0.318500 6 1 0 -3.173500 -2.615713 0.186595 7 1 0 -0.739869 -2.846524 0.237409 8 1 0 -0.219613 1.429922 -0.074455 9 1 0 -2.689124 1.669171 0.256550 10 1 0 -4.101860 -0.326595 0.590789 11 1 0 -1.130756 -2.185534 -1.395659 12 6 0 -0.207702 -0.767682 -0.034552 13 1 0 0.588710 -0.751616 -0.826734 14 1 0 0.318076 -0.920367 0.949468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483336 0.000000 3 C 2.817207 2.528091 0.000000 4 C 2.425027 2.876379 1.342774 0.000000 5 C 1.342774 2.478823 2.425027 1.449481 0.000000 6 H 1.100277 2.197999 3.916507 3.439674 2.136511 7 H 2.137093 1.123424 3.410629 3.822416 3.302112 8 H 3.916507 3.501440 1.100277 2.136511 3.439674 9 H 3.389938 3.968637 2.139486 1.099743 2.186737 10 H 2.139486 3.490050 3.389938 2.186737 1.099743 11 H 2.117142 1.126078 3.091215 3.452502 3.082412 12 C 2.528091 1.520540 1.483336 2.478823 2.876379 13 H 3.410629 2.163041 2.137093 3.302112 3.822416 14 H 3.091215 2.171392 2.117142 3.082412 3.452502 6 7 8 9 10 6 H 0.000000 7 H 2.445080 0.000000 8 H 5.016050 4.319250 0.000000 9 H 4.312743 4.918482 2.503056 0.000000 10 H 2.503056 4.216386 4.312743 2.467919 0.000000 11 H 2.619425 1.804609 3.955665 4.474043 4.028535 12 C 3.501440 2.163041 2.197999 3.490050 3.968637 13 H 4.319250 2.699289 2.445080 4.216386 4.918482 14 H 3.955665 2.310056 2.619425 4.028535 4.474043 11 12 13 14 11 H 0.000000 12 C 2.171392 0.000000 13 H 2.310056 1.123424 0.000000 14 H 3.033049 1.126078 1.804609 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 0.025450 1.408374 0.117890 2 6 0 0.170738 0.740850 -1.198768 3 6 0 -0.025450 -1.408374 0.117890 4 6 0 0.025450 -0.724294 1.272224 5 6 0 -0.025450 0.724294 1.272224 6 1 0 -0.004954 2.508020 0.096392 7 1 0 -0.476436 1.262755 -1.954324 8 1 0 0.004954 -2.508020 0.096392 9 1 0 0.107250 -1.229290 2.245734 10 1 0 -0.107250 1.229290 2.245734 11 1 0 1.236354 0.878223 -1.535876 12 6 0 -0.170738 -0.740850 -1.198768 13 1 0 0.476436 -1.262755 -1.954324 14 1 0 -1.236354 -0.878223 -1.535876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 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 131.7331907665 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cyclohexa-13-diene_opt_am1ahhhh.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) (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. SCF Done: E(RAM1) = 0.277112845216E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-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) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15728 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61859 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 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 4.154913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140046 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877233 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913749 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877233 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912181 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129150 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 H 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 C 0.000000 0.000000 13 H 0.913749 0.000000 14 H 0.000000 0.912181 Mulliken charges: 1 1 C -0.154913 2 C -0.129150 3 C -0.154913 4 C -0.140046 5 C -0.140046 6 H 0.122767 7 H 0.086251 8 H 0.122767 9 H 0.127272 10 H 0.127272 11 H 0.087819 12 C -0.129150 13 H 0.086251 14 H 0.087819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032146 2 C 0.044920 3 C -0.032146 4 C -0.012775 5 C -0.012775 12 C 0.044920 APT charges: 1 1 C -0.110698 2 C -0.043829 3 C -0.110698 4 C -0.120939 5 C -0.120939 6 H 0.102478 7 H 0.033541 8 H 0.102478 9 H 0.109506 10 H 0.109506 11 H 0.029939 12 C -0.043829 13 H 0.033541 14 H 0.029939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008220 2 C 0.019651 3 C -0.008220 4 C -0.011432 5 C -0.011432 12 C 0.019651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317331907665D+02 E-N=-2.214850751189D+02 KE=-2.018626706992D+01 Symmetry A KE=-1.162023588165D+01 Symmetry B KE=-8.566031188267D+00 Exact polarizability: 23.823 1.481 62.559 0.000 0.000 64.544 Approx polarizability: 15.862 0.650 41.910 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 --- -1.1735 -0.2504 -0.0808 0.0408 0.8406 1.2411 Low frequencies --- 99.8184 276.8247 457.6060 Diagonal vibrational polarizability: 4.5052070 0.4048475 0.4743036 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 -- 99.8184 276.8247 457.6060 Red. masses -- 1.6775 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2389 IR Inten -- 0.0715 0.0876 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.18 0.00 0.00 -0.12 0.00 -0.01 2 6 0.14 -0.03 0.02 -0.05 0.01 -0.03 0.00 0.00 0.00 3 6 0.06 0.00 -0.01 0.18 0.00 0.00 0.12 0.00 -0.01 4 6 0.08 0.00 -0.01 -0.12 -0.01 0.01 -0.17 -0.01 0.01 5 6 -0.08 0.00 -0.01 -0.12 -0.01 -0.01 0.17 0.01 0.01 6 1 -0.17 0.00 -0.03 0.49 0.01 0.03 -0.19 0.00 -0.02 7 1 0.41 0.05 -0.15 -0.25 0.01 0.14 0.16 -0.02 -0.14 8 1 0.17 0.00 -0.03 0.49 0.01 -0.03 0.19 0.00 -0.02 9 1 0.21 0.01 -0.02 -0.18 0.01 0.02 -0.57 -0.03 0.03 10 1 -0.21 -0.01 -0.02 -0.18 0.01 -0.02 0.57 0.03 0.03 11 1 0.25 -0.24 0.28 -0.14 0.03 -0.28 0.07 -0.03 0.21 12 6 -0.14 0.03 0.02 -0.05 0.01 0.03 0.00 0.00 0.00 13 1 -0.41 -0.05 -0.15 -0.25 0.01 -0.14 -0.16 0.02 -0.14 14 1 -0.25 0.24 0.28 -0.14 0.03 0.28 -0.07 0.03 0.21 4 5 6 B A B Frequencies -- 544.8324 601.0777 721.6634 Red. masses -- 3.6878 5.9192 1.2080 Frc consts -- 0.6450 1.2600 0.3707 IR Inten -- 4.0343 0.1193 56.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.11 0.01 0.37 0.01 -0.02 0.01 -0.03 2 6 -0.06 -0.17 0.18 -0.03 0.04 0.19 -0.04 0.03 -0.02 3 6 0.03 0.05 -0.11 -0.01 -0.37 0.01 -0.02 0.01 0.03 4 6 -0.01 0.14 -0.15 0.00 -0.02 -0.22 -0.03 -0.04 0.05 5 6 -0.01 0.14 0.15 0.00 0.02 -0.22 -0.03 -0.04 -0.05 6 1 0.26 0.05 -0.08 0.14 0.36 0.06 0.41 0.02 0.07 7 1 0.11 -0.04 0.12 -0.03 -0.15 0.06 0.25 0.08 -0.21 8 1 0.26 0.05 0.08 -0.14 -0.36 0.06 0.41 0.02 -0.07 9 1 0.11 0.04 -0.20 -0.04 0.23 -0.08 0.34 0.01 0.04 10 1 0.11 0.04 0.20 0.04 -0.23 -0.08 0.34 0.01 -0.04 11 1 0.03 -0.30 0.35 -0.02 -0.01 0.20 0.08 -0.14 0.25 12 6 -0.06 -0.17 -0.18 0.03 -0.04 0.19 -0.04 0.03 0.02 13 1 0.11 -0.04 -0.12 0.03 0.15 0.06 0.25 0.08 0.21 14 1 0.03 -0.30 -0.35 0.02 0.01 0.20 0.08 -0.14 -0.25 7 8 9 B A B Frequencies -- 828.2833 836.2290 967.6232 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.3044 0.2190 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 -0.05 -0.02 0.00 -0.10 0.00 -0.01 2 6 -0.08 0.01 0.01 -0.05 0.00 -0.01 0.02 -0.01 0.01 3 6 0.06 0.04 0.00 0.05 0.02 0.00 -0.10 0.00 0.01 4 6 0.05 -0.03 0.04 0.07 0.01 0.01 0.08 0.00 0.00 5 6 0.05 -0.03 -0.04 -0.07 -0.01 0.01 0.08 0.00 0.00 6 1 -0.16 0.03 0.03 0.62 0.00 0.05 0.50 0.02 0.02 7 1 0.20 0.15 -0.11 0.11 -0.01 -0.14 -0.06 -0.11 0.00 8 1 -0.16 0.03 -0.03 -0.62 0.00 0.05 0.50 0.02 -0.02 9 1 -0.50 -0.04 0.08 -0.16 -0.01 0.02 -0.42 -0.02 0.02 10 1 -0.50 -0.04 -0.08 0.16 0.01 0.02 -0.42 -0.02 -0.02 11 1 0.04 -0.31 0.18 0.03 0.00 0.20 -0.01 0.19 0.02 12 6 -0.08 0.01 -0.01 0.05 0.00 -0.01 0.02 -0.01 -0.01 13 1 0.20 0.15 0.11 -0.11 0.01 -0.14 -0.06 -0.11 0.00 14 1 0.04 -0.31 -0.18 -0.03 0.00 0.20 -0.01 0.19 -0.02 10 11 12 B A A Frequencies -- 973.5129 982.6769 1042.3207 Red. masses -- 4.2466 1.5342 2.1874 Frc consts -- 2.3713 0.8729 1.4002 IR Inten -- 0.9543 0.1629 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.00 -0.03 0.00 0.00 0.07 0.06 0.07 2 6 0.04 -0.10 0.16 -0.05 0.02 -0.02 -0.06 0.13 -0.13 3 6 -0.01 0.23 0.00 0.03 0.00 0.00 -0.07 -0.06 0.07 4 6 -0.01 -0.12 0.21 -0.14 -0.01 0.01 0.04 0.02 0.03 5 6 -0.01 -0.12 -0.21 0.14 0.01 0.01 -0.04 -0.02 0.03 6 1 -0.04 0.22 0.08 0.15 0.01 0.04 -0.25 0.06 0.38 7 1 -0.27 -0.25 0.28 0.09 0.00 -0.14 0.23 0.23 -0.26 8 1 -0.04 0.22 -0.08 -0.15 -0.01 0.04 0.25 -0.06 0.38 9 1 0.16 -0.13 0.17 0.63 0.01 -0.04 -0.10 0.11 0.10 10 1 0.16 -0.13 -0.17 -0.63 -0.01 -0.04 0.10 -0.11 0.10 11 1 -0.05 0.08 -0.01 0.02 0.01 0.17 0.05 0.03 0.15 12 6 0.04 -0.10 -0.16 0.05 -0.02 -0.02 0.06 -0.13 -0.13 13 1 -0.27 -0.25 -0.28 -0.09 0.00 -0.14 -0.23 -0.23 -0.26 14 1 -0.05 0.08 0.01 -0.02 -0.01 0.17 -0.05 -0.03 0.15 13 14 15 A B A Frequencies -- 1076.3802 1098.9661 1156.4090 Red. masses -- 1.9312 1.5014 2.2755 Frc consts -- 1.3183 1.0683 1.7929 IR Inten -- 1.0195 1.8349 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.03 0.00 -0.09 -0.04 -0.02 0.13 0.02 2 6 0.14 0.06 -0.05 -0.01 0.02 0.10 0.02 0.01 -0.07 3 6 0.11 -0.04 0.03 0.00 -0.09 0.04 0.02 -0.13 0.02 4 6 -0.04 0.02 0.00 0.01 0.01 0.05 0.01 -0.14 0.12 5 6 0.04 -0.02 0.00 0.01 0.01 -0.05 -0.01 0.14 0.12 6 1 0.26 0.05 0.30 0.01 -0.08 -0.11 0.07 0.12 -0.56 7 1 -0.09 0.23 0.25 -0.02 0.35 0.32 0.05 0.01 -0.11 8 1 -0.26 -0.05 0.30 0.01 -0.08 0.11 -0.07 -0.12 -0.56 9 1 0.04 0.14 0.06 0.01 0.38 0.24 0.00 -0.24 0.07 10 1 -0.04 -0.14 0.06 0.01 0.38 -0.24 0.00 0.24 0.07 11 1 -0.01 0.05 -0.39 0.00 0.11 0.14 -0.02 -0.05 -0.19 12 6 -0.14 -0.06 -0.05 -0.01 0.02 -0.10 -0.02 -0.01 -0.07 13 1 0.09 -0.23 0.25 -0.02 0.35 -0.32 -0.05 -0.01 -0.11 14 1 0.01 -0.05 -0.39 0.00 0.11 -0.14 0.02 0.05 -0.19 16 17 18 B A A Frequencies -- 1171.9993 1180.9570 1202.9393 Red. masses -- 1.1391 1.1528 1.0642 Frc consts -- 0.9218 0.9473 0.9073 IR Inten -- 3.2885 0.6174 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.02 2 6 -0.04 0.00 0.01 0.08 0.02 -0.01 0.00 -0.04 -0.02 3 6 0.06 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 6 1 -0.10 -0.02 -0.06 0.00 0.01 0.12 0.01 -0.01 -0.21 7 1 -0.01 -0.30 -0.22 -0.07 -0.47 -0.23 0.00 -0.11 -0.08 8 1 -0.10 -0.02 0.06 0.00 -0.01 0.12 -0.01 0.01 -0.21 9 1 -0.02 0.06 0.04 0.00 -0.09 -0.03 0.00 0.59 0.30 10 1 -0.02 0.06 -0.04 0.00 0.09 -0.03 0.00 -0.59 0.30 11 1 0.01 0.47 0.34 0.03 0.44 0.04 0.00 0.04 -0.02 12 6 -0.04 0.00 -0.01 -0.08 -0.02 -0.01 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 0.01 0.47 -0.34 -0.03 -0.44 0.04 0.00 -0.04 -0.02 19 20 21 B A B Frequencies -- 1222.9866 1246.3254 1345.2989 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3753 IR Inten -- 0.1509 0.4629 0.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.02 -0.07 2 6 -0.01 0.01 0.00 0.03 0.04 0.00 -0.01 -0.04 -0.02 3 6 0.00 0.01 0.02 -0.01 0.02 0.00 0.01 -0.02 0.07 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 -0.01 0.00 0.00 -0.02 0.00 0.06 -0.03 6 1 0.04 0.00 -0.58 0.01 -0.02 -0.26 -0.03 -0.01 0.39 7 1 0.03 0.15 0.06 -0.01 0.31 0.23 -0.04 0.22 0.18 8 1 0.04 0.00 0.58 -0.01 0.02 -0.26 -0.03 -0.01 -0.39 9 1 0.01 -0.33 -0.15 0.00 0.01 -0.01 0.00 -0.38 -0.20 10 1 0.01 -0.33 0.15 0.00 -0.01 -0.01 0.00 -0.38 0.20 11 1 0.00 0.08 0.04 0.07 0.43 0.30 0.03 0.18 0.19 12 6 -0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.04 0.02 13 1 0.03 0.15 -0.06 0.01 -0.31 0.23 -0.04 0.22 -0.18 14 1 0.00 0.08 -0.04 -0.07 -0.43 0.30 0.03 0.18 -0.19 22 23 24 B A A Frequencies -- 1383.2841 1389.6754 1427.8032 Red. masses -- 1.1226 1.1473 2.8359 Frc consts -- 1.2656 1.3055 3.4063 IR Inten -- 0.2490 2.7009 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.07 0.01 2 6 0.02 0.05 -0.05 -0.02 0.00 0.07 0.03 0.26 0.07 3 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.07 0.01 4 6 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.07 -0.02 5 6 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.02 6 1 0.01 -0.01 -0.05 0.00 -0.02 -0.08 0.04 -0.07 -0.44 7 1 -0.42 -0.19 0.20 0.42 0.16 -0.23 -0.11 -0.25 -0.13 8 1 0.01 -0.01 0.05 0.00 0.02 -0.08 -0.04 0.07 -0.44 9 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.02 -0.05 10 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 -0.02 -0.05 11 1 0.17 -0.27 0.37 -0.17 0.25 -0.37 0.04 -0.34 -0.08 12 6 0.02 0.05 0.05 0.02 0.00 0.07 -0.03 -0.26 0.07 13 1 -0.42 -0.19 -0.20 -0.42 -0.16 -0.23 0.11 0.25 -0.13 14 1 0.17 -0.27 -0.37 0.17 -0.25 -0.37 -0.04 0.34 -0.08 25 26 27 B A A Frequencies -- 1456.5930 1494.9654 1844.9515 Red. masses -- 2.4878 4.2672 9.7800 Frc consts -- 3.1099 5.6190 19.6136 IR Inten -- 2.4438 0.9912 2.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.09 -0.02 0.07 0.21 -0.02 -0.17 0.39 2 6 0.00 0.12 0.18 0.01 -0.10 -0.12 0.01 -0.01 -0.05 3 6 0.01 -0.09 0.09 0.02 -0.07 0.21 0.02 0.17 0.39 4 6 0.00 0.06 0.04 -0.01 0.27 -0.03 -0.01 -0.34 -0.31 5 6 0.00 0.06 -0.04 0.01 -0.27 -0.03 0.01 0.34 -0.31 6 1 0.00 -0.07 0.07 0.03 0.03 -0.41 0.02 -0.18 -0.01 7 1 -0.01 -0.41 -0.21 -0.07 -0.06 -0.02 0.03 -0.11 -0.10 8 1 0.00 -0.07 -0.07 -0.03 -0.03 -0.41 -0.02 0.18 -0.01 9 1 0.01 -0.28 -0.12 0.00 -0.29 -0.30 -0.02 -0.01 -0.18 10 1 0.01 -0.28 0.12 0.00 0.29 -0.30 0.02 0.01 -0.18 11 1 -0.06 -0.27 -0.20 0.03 -0.03 0.02 -0.03 -0.05 -0.07 12 6 0.00 0.12 -0.18 -0.01 0.10 -0.12 -0.01 0.01 -0.05 13 1 -0.01 -0.41 0.21 0.07 0.06 -0.02 -0.03 0.11 -0.10 14 1 -0.06 -0.27 0.20 -0.03 0.03 0.02 0.03 0.05 -0.07 28 29 30 B A B Frequencies -- 1856.1899 2984.9491 3006.9121 Red. masses -- 9.0677 1.0849 1.0932 Frc consts -- 18.4074 5.6950 5.8238 IR Inten -- 2.8544 0.0002 2.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.07 -0.06 0.01 -0.01 0.06 -0.01 0.01 3 6 -0.02 -0.16 -0.41 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 0.01 0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.19 -0.08 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.05 -0.05 -0.08 0.22 -0.19 0.29 -0.23 0.21 -0.30 8 1 0.02 -0.19 0.08 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.02 -0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.03 -0.05 0.54 0.07 -0.19 -0.52 -0.08 0.18 12 6 0.00 -0.01 0.07 0.06 -0.01 -0.01 0.06 -0.01 -0.01 13 1 0.05 -0.05 0.08 -0.22 0.19 0.29 -0.23 0.21 0.30 14 1 -0.02 -0.03 0.05 -0.54 -0.07 -0.19 -0.52 -0.08 -0.18 31 32 33 A B B Frequencies -- 3074.9099 3076.0039 3178.4708 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8390 5.8601 6.4041 IR Inten -- 2.9445 0.8761 30.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 2 6 0.00 -0.02 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 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 0.00 0.00 0.01 0.03 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.59 -0.01 7 1 -0.34 0.26 -0.38 0.33 -0.25 0.37 0.00 0.00 -0.01 8 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.59 0.01 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.17 0.34 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.17 -0.34 11 1 0.40 0.04 -0.11 -0.42 -0.04 0.12 0.00 0.00 0.00 12 6 0.00 0.02 0.04 0.01 0.03 0.04 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 -0.40 -0.04 -0.11 -0.42 -0.04 -0.12 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3179.7564 3189.4732 3198.1031 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5579 IR Inten -- 22.5735 20.2355 27.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.02 -0.05 5 6 0.00 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.05 6 1 -0.02 0.63 -0.01 0.01 -0.38 0.01 -0.01 0.32 -0.01 7 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 8 1 0.02 -0.63 -0.01 0.01 -0.38 -0.01 0.01 -0.32 -0.01 9 1 -0.02 0.15 -0.28 0.04 -0.27 0.53 0.05 -0.29 0.56 10 1 0.02 -0.15 -0.28 0.04 -0.27 -0.53 -0.05 0.29 0.56 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 350.51214 358.32925 679.54638 X 0.00000 0.04606 0.99894 Y 0.00000 0.99894 -0.04606 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24172 0.12746 Rotational constants (GHZ): 5.14887 5.03654 2.65580 Zero-point vibrational energy 327637.8 (Joules/Mol) 78.30733 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.62 398.29 658.39 783.89 864.82 (Kelvin) 1038.31 1191.71 1203.15 1392.19 1400.67 1413.85 1499.67 1548.67 1581.17 1663.81 1686.24 1699.13 1730.76 1759.60 1793.18 1935.58 1990.23 1999.43 2054.29 2095.71 2150.92 2654.47 2670.64 4294.67 4326.27 4424.10 4425.68 4573.10 4574.95 4588.93 4601.35 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096776 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= 0.124488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 71.942 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 8.316 Vibration 1 0.604 1.949 3.458 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 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.306216D-44 -44.513973 -102.497210 Total V=0 0.768470D+13 12.885627 29.670252 Vib (Bot) 0.207974D-56 -56.681991 -130.515108 Vib (Bot) 1 0.205608D+01 0.313041 0.720802 Vib (Bot) 2 0.695684D+00 -0.157588 -0.362860 Vib (Bot) 3 0.372426D+00 -0.428960 -0.987717 Vib (Bot) 4 0.289465D+00 -0.538404 -1.239721 Vib (Bot) 5 0.248145D+00 -0.605295 -1.393743 Vib (V=0) 0.521926D+01 0.717609 1.652355 Vib (V=0) 1 0.261600D+01 0.417638 0.961648 Vib (V=0) 2 0.135672D+01 0.132491 0.305073 Vib (V=0) 3 0.112346D+01 0.050557 0.116412 Vib (V=0) 4 0.107775D+01 0.032516 0.074871 Vib (V=0) 5 0.105819D+01 0.024564 0.056560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522900D+05 4.718419 10.864560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003681 0.000000520 -0.000000996 2 6 0.000002074 -0.000001807 0.000002472 3 6 -0.000001133 0.000003062 0.000002038 4 6 -0.000001008 -0.000000774 -0.000000200 5 6 0.000000522 0.000001136 0.000000306 6 1 0.000000339 0.000000905 0.000000131 7 1 -0.000000611 -0.000000193 0.000001083 8 1 -0.000000792 -0.000000568 -0.000000033 9 1 0.000000416 -0.000000488 -0.000000121 10 1 0.000000590 -0.000000260 -0.000000097 11 1 0.000001034 -0.000000368 -0.000001435 12 6 0.000001529 -0.000000875 -0.000003251 13 1 -0.000000266 0.000000846 -0.000000894 14 1 0.000000988 -0.000001136 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002902 RMS 0.000000732 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 --- 0.00064 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04102 Eigenvalues --- 0.04377 0.08614 0.08798 0.08938 0.10580 Eigenvalues --- 0.11123 0.11386 0.11609 0.11654 0.17005 Eigenvalues --- 0.17826 0.18754 0.31564 0.31685 0.32067 Eigenvalues --- 0.33179 0.35414 0.35657 0.36377 0.36814 Eigenvalues --- 0.40679 0.44335 0.46919 0.50520 0.72845 Eigenvalues --- 0.79640 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035744 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.67D-14 for atom 10. 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 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R4 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R5 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R6 2.87340 0.00000 0.00000 0.00001 0.00001 2.87341 R7 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R9 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R10 2.73912 0.00000 0.00000 -0.00001 -0.00001 2.73911 R11 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R12 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R13 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R14 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 A1 2.13829 0.00000 0.00000 0.00005 0.00005 2.13834 A2 2.02097 0.00000 0.00000 -0.00003 -0.00003 2.02094 A3 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 A4 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90862 A5 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A6 2.00041 0.00000 0.00000 0.00008 0.00008 2.00049 A7 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86201 A8 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A9 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90856 A10 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 A11 2.13829 0.00000 0.00000 0.00005 0.00005 2.13834 A12 2.02097 0.00000 0.00000 -0.00003 -0.00003 2.02094 A13 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A14 2.12924 0.00000 0.00000 -0.00001 -0.00001 2.12923 A15 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A16 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A17 2.12924 0.00000 0.00000 -0.00001 -0.00001 2.12923 A18 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A19 2.00041 0.00000 0.00000 0.00008 0.00008 2.00049 A20 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A21 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90856 A22 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90862 A23 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A24 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86201 D1 2.45404 0.00000 0.00000 -0.00053 -0.00053 2.45350 D2 -1.81239 0.00000 0.00000 -0.00058 -0.00058 -1.81296 D3 0.31525 0.00000 0.00000 -0.00054 -0.00054 0.31471 D4 -0.72185 0.00000 0.00000 -0.00048 -0.00048 -0.72232 D5 1.29491 0.00000 0.00000 -0.00052 -0.00052 1.29439 D6 -2.86063 0.00000 0.00000 -0.00049 -0.00049 -2.86112 D7 -0.02899 0.00000 0.00000 0.00005 0.00005 -0.02894 D8 3.11352 0.00000 0.00000 0.00005 0.00005 3.11356 D9 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D10 0.00820 0.00000 0.00000 -0.00001 -0.00001 0.00819 D11 -0.43574 0.00000 0.00000 0.00075 0.00075 -0.43498 D12 -2.57919 0.00000 0.00000 0.00077 0.00077 -2.57842 D13 1.67580 0.00000 0.00000 0.00080 0.00080 1.67660 D14 -2.57919 0.00000 0.00000 0.00077 0.00077 -2.57842 D15 1.56054 0.00000 0.00000 0.00079 0.00079 1.56134 D16 -0.46765 0.00000 0.00000 0.00082 0.00082 -0.46683 D17 1.67580 0.00000 0.00000 0.00080 0.00080 1.67660 D18 -0.46765 0.00000 0.00000 0.00082 0.00082 -0.46683 D19 -2.49584 0.00000 0.00000 0.00085 0.00085 -2.49500 D20 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D21 0.00820 0.00000 0.00000 -0.00001 -0.00001 0.00819 D22 -0.02899 0.00000 0.00000 0.00005 0.00005 -0.02894 D23 3.11352 0.00000 0.00000 0.00005 0.00005 3.11356 D24 0.31525 0.00000 0.00000 -0.00054 -0.00054 0.31471 D25 2.45404 0.00000 0.00000 -0.00053 -0.00053 2.45350 D26 -1.81239 0.00000 0.00000 -0.00058 -0.00058 -1.81296 D27 -2.86063 0.00000 0.00000 -0.00049 -0.00049 -2.86112 D28 -0.72185 0.00000 0.00000 -0.00048 -0.00048 -0.72232 D29 1.29491 0.00000 0.00000 -0.00052 -0.00052 1.29439 D30 -0.12957 0.00000 0.00000 0.00022 0.00022 -0.12935 D31 3.01114 0.00000 0.00000 0.00023 0.00023 3.01137 D32 3.01114 0.00000 0.00000 0.00023 0.00023 3.01137 D33 -0.13133 0.00000 0.00000 0.00023 0.00023 -0.13110 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.039810D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,7) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,11) 1.1261 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5205 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4833 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0997 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.5148 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.793 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.6622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 109.3592 -DE/DX = 0.0 ! ! A5 A(1,2,11) 107.6689 -DE/DX = 0.0 ! ! A6 A(1,2,12) 114.6153 -DE/DX = 0.0 ! ! A7 A(7,2,11) 106.6863 -DE/DX = 0.0 ! ! A8 A(7,2,12) 108.8643 -DE/DX = 0.0 ! ! A9 A(11,2,12) 109.3534 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.6622 -DE/DX = 0.0 ! ! A11 A(4,3,12) 122.5148 -DE/DX = 0.0 ! ! A12 A(8,3,12) 115.793 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5179 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.9966 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.4855 -DE/DX = 0.0 ! ! A16 A(1,5,4) 120.5179 -DE/DX = 0.0 ! ! A17 A(1,5,10) 121.9966 -DE/DX = 0.0 ! ! A18 A(4,5,10) 117.4855 -DE/DX = 0.0 ! ! A19 A(2,12,3) 114.6153 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.8643 -DE/DX = 0.0 ! ! A21 A(2,12,14) 109.3534 -DE/DX = 0.0 ! ! A22 A(3,12,13) 109.3592 -DE/DX = 0.0 ! ! A23 A(3,12,14) 107.6689 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6863 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 140.6061 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) -103.842 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 18.0627 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -41.3587 -DE/DX = 0.0 ! ! D5 D(6,1,2,11) 74.1931 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -163.9021 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -1.6612 -DE/DX = 0.0 ! ! D8 D(2,1,5,10) 178.3914 -DE/DX = 0.0 ! ! D9 D(6,1,5,4) -179.5827 -DE/DX = 0.0 ! ! D10 D(6,1,5,10) 0.4699 -DE/DX = 0.0 ! ! D11 D(1,2,12,3) -24.966 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -147.7767 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 96.0163 -DE/DX = 0.0 ! ! D14 D(7,2,12,3) -147.7767 -DE/DX = 0.0 ! ! D15 D(7,2,12,13) 89.4126 -DE/DX = 0.0 ! ! D16 D(7,2,12,14) -26.7944 -DE/DX = 0.0 ! ! D17 D(11,2,12,3) 96.0163 -DE/DX = 0.0 ! ! D18 D(11,2,12,13) -26.7944 -DE/DX = 0.0 ! ! D19 D(11,2,12,14) -143.0013 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -179.5827 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 0.4699 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) -1.6612 -DE/DX = 0.0 ! ! D23 D(12,3,4,9) 178.3914 -DE/DX = 0.0 ! ! D24 D(4,3,12,2) 18.0627 -DE/DX = 0.0 ! ! D25 D(4,3,12,13) 140.6061 -DE/DX = 0.0 ! ! D26 D(4,3,12,14) -103.842 -DE/DX = 0.0 ! ! D27 D(8,3,12,2) -163.9021 -DE/DX = 0.0 ! ! D28 D(8,3,12,13) -41.3587 -DE/DX = 0.0 ! ! D29 D(8,3,12,14) 74.1931 -DE/DX = 0.0 ! ! D30 D(3,4,5,1) -7.4239 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 172.5257 -DE/DX = 0.0 ! ! D32 D(9,4,5,1) 172.5257 -DE/DX = 0.0 ! ! D33 D(9,4,5,10) -7.5246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C6H8|XJ1213|02-Mar-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-2.5476500491,-1.7144332135,0.1052627407|C,-1.13 7906559,-1.9416641766,-0.296328504|C,-0.879449312,0.5539309809,0.01423 0421|C,-2.2034787336,0.6843367148,0.1958423338|C,-3.0484937289,-0.4869 447098,0.318499776|H,-3.1735002826,-2.6157133107,0.1865946688|H,-0.739 8687082,-2.8465243135,0.2374094887|H,-0.2196129661,1.429921897,-0.0744 551037|H,-2.6891236071,1.6691710473,0.2565497144|H,-4.1018604603,-0.32 65953095,0.5907893105|H,-1.1307558175,-2.1855343563,-1.3956587656|C,-0 .2077019753,-0.7676824099,-0.034551822|H,0.5887099985,-0.7516164214,-0 .8267336792|H,0.3180764035,-0.9203665884,0.9494682286||Version=EM64W-G 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 16:24:07 2016.