Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1852. 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 08-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\diels_alder_ts_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.52821 0.42296 1.43196 C 0.27655 1.24582 0.71231 H -0.39968 0.31297 2.51747 H -1.47658 0.0288 1.03849 H 1.07268 1.82169 1.21202 C 0.27655 1.24582 -0.71231 C -0.52821 0.42296 -1.43196 H 1.07268 1.82169 -1.21202 H -0.39968 0.31297 -2.51747 H -1.47658 0.0288 -1.03849 C 0.27655 -1.49212 0.67767 C 0.27655 -1.49212 -0.67767 H 1.18259 -1.24953 1.25047 H -0.52833 -1.9739 1.2513 H -0.52833 -1.9739 -1.2513 H 1.18259 -1.24953 -1.25047 Add virtual bond connecting atoms C11 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms C11 and H4 Dist= 4.44D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.18D+00. Add virtual bond connecting atoms C12 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms H14 and H4 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3574 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0986 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.21 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4246 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3488 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.226 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3574 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1023 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0998 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.21 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3488 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3553 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.099 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.0081 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.6014 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 97.3806 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7404 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.9981 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.2986 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 122.0159 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 116.9571 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 85.4635 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 122.0159 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 116.9571 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.2986 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 121.0081 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 122.6014 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 97.3806 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7404 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 101.9981 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.9566 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.0461 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 86.2771 calculate D2E/DX2 analytically ! ! A21 A(4,11,12) 98.8366 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 113.1002 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 121.4121 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.4463 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 115.3587 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 109.9566 calculate D2E/DX2 analytically ! ! A27 A(7,12,15) 86.2771 calculate D2E/DX2 analytically ! ! A28 A(7,12,16) 86.0461 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.8366 calculate D2E/DX2 analytically ! ! A30 A(10,12,15) 69.9531 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 113.1002 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 121.4463 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 121.4121 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 115.3587 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.2495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 169.6733 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 164.3345 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -25.7427 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -109.059 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 60.8637 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,14) 117.3732 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) -77.1554 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -51.992 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 70.0615 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -174.1716 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,12) -175.9506 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -53.8971 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,14) 61.8698 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,8) -170.2418 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) 170.2418 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,14) 123.1057 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) -169.6733 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) 25.7427 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) -60.8637 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.2495 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -164.3345 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 109.059 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 51.992 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) 174.1716 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) -70.0615 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) 175.9506 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) -61.8698 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) 53.8971 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) -26.2635 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,15) -98.1102 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) 97.8046 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,7) 26.2635 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,10) 0.0 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,15) -71.8467 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,16) 124.0681 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,7) -97.8046 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -124.0681 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 164.0852 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,7) 98.1102 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) 71.8467 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -164.0852 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528213 0.422956 1.431964 2 6 0 0.276550 1.245824 0.712306 3 1 0 -0.399681 0.312969 2.517469 4 1 0 -1.476578 0.028797 1.038486 5 1 0 1.072683 1.821685 1.212024 6 6 0 0.276550 1.245824 -0.712306 7 6 0 -0.528213 0.422956 -1.431964 8 1 0 1.072683 1.821685 -1.212024 9 1 0 -0.399681 0.312969 -2.517469 10 1 0 -1.476578 0.028797 -1.038486 11 6 0 0.276550 -1.492117 0.677671 12 6 0 0.276550 -1.492117 -0.677671 13 1 0 1.182589 -1.249533 1.250470 14 1 0 -0.528332 -1.973898 1.251304 15 1 0 -0.528332 -1.973898 -1.251304 16 1 0 1.182589 -1.249533 -1.250470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357448 0.000000 3 H 1.098608 2.141524 0.000000 4 H 1.099810 2.158937 1.851446 0.000000 5 H 2.137215 1.102344 2.479571 3.121425 0.000000 6 C 2.433649 1.424612 3.429133 2.760414 2.160668 7 C 2.863927 2.433649 3.953054 2.675421 3.392637 8 H 3.392637 2.160668 4.284064 3.844213 2.424048 9 H 3.953054 3.429133 5.034939 3.726295 4.284064 10 H 2.675421 2.760414 3.726295 2.076971 3.844213 11 C 2.210001 2.738160 2.664673 2.348792 3.449731 12 C 2.960693 3.070563 3.731560 2.886491 3.896929 13 H 2.399376 2.708752 2.559351 2.958080 3.073425 14 H 2.403653 3.362286 2.617152 2.226039 4.119617 15 H 3.597893 3.856191 4.410211 3.186392 4.799759 16 H 3.594373 3.301546 4.375198 3.734249 3.938063 6 7 8 9 10 6 C 0.000000 7 C 1.357448 0.000000 8 H 1.102344 2.137215 0.000000 9 H 2.141524 1.098608 2.479571 0.000000 10 H 2.158937 1.099810 3.121425 1.851446 0.000000 11 C 3.070563 2.960693 3.896929 3.731560 2.886491 12 C 2.738160 2.210001 3.449731 2.664673 2.348792 13 H 3.301546 3.594373 3.938063 4.375198 3.734249 14 H 3.856191 3.597893 4.799759 4.410211 3.186392 15 H 3.362286 2.403653 4.119617 2.617152 2.226039 16 H 2.708752 2.399376 3.073425 2.559351 2.958080 11 12 13 14 15 11 C 0.000000 12 C 1.355342 0.000000 13 H 1.099023 2.144174 0.000000 14 H 1.099547 2.144969 1.857944 0.000000 15 H 2.144969 1.099547 3.116221 2.502608 0.000000 16 H 2.144174 1.099023 2.500941 3.116221 1.857944 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528213 -0.422956 1.431964 2 6 0 -0.276550 -1.245824 0.712306 3 1 0 0.399681 -0.312969 2.517469 4 1 0 1.476578 -0.028797 1.038486 5 1 0 -1.072683 -1.821685 1.212024 6 6 0 -0.276550 -1.245824 -0.712306 7 6 0 0.528213 -0.422956 -1.431964 8 1 0 -1.072683 -1.821685 -1.212024 9 1 0 0.399681 -0.312969 -2.517469 10 1 0 1.476578 -0.028797 -1.038486 11 6 0 -0.276550 1.492117 0.677671 12 6 0 -0.276550 1.492117 -0.677671 13 1 0 -1.182589 1.249533 1.250470 14 1 0 0.528332 1.973898 1.251304 15 1 0 0.528332 1.973898 -1.251304 16 1 0 -1.182589 1.249533 -1.250470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3116090 3.7828973 2.4107106 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9108000275 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") 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=895128. 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= 18 J= 16 Cut=1.00D-07 Err=8.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.106628684751 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.63D-02 Max=1.26D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.87D-03 Max=3.28D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=5.40D-04 Max=5.19D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=9.02D-05 Max=6.84D-04 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=1.63D-05 Max=1.37D-04 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=2.12D-06 Max=1.39D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=2.86D-07 Max=2.34D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 19 RMS=5.26D-08 Max=5.48D-07 NDo= 27 LinEq1: Iter= 8 NonCon= 0 RMS=9.75D-09 Max=9.03D-08 NDo= 27 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') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.36445 -1.17978 -1.11649 -0.88796 -0.80687 Alpha occ. eigenvalues -- -0.68778 -0.62047 -0.58465 -0.53784 -0.51348 Alpha occ. eigenvalues -- -0.50322 -0.46131 -0.45501 -0.43829 -0.42434 Alpha occ. eigenvalues -- -0.33384 -0.32783 Alpha virt. eigenvalues -- 0.02096 0.04272 0.10124 0.15045 0.15439 Alpha virt. eigenvalues -- 0.15535 0.16156 0.16752 0.16919 0.18919 Alpha virt. eigenvalues -- 0.19068 0.19154 0.20795 0.20798 0.21408 Alpha virt. eigenvalues -- 0.21623 0.22294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159268 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893995 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159268 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.177887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893995 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886702 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221776 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.888696 0.000000 0.000000 0.000000 14 H 0.000000 0.893227 0.000000 0.000000 15 H 0.000000 0.000000 0.893227 0.000000 16 H 0.000000 0.000000 0.000000 0.888696 Mulliken charges: 1 1 C -0.177887 2 C -0.159268 3 H 0.106005 4 H 0.113298 5 H 0.121551 6 C -0.159268 7 C -0.177887 8 H 0.121551 9 H 0.106005 10 H 0.113298 11 C -0.221776 12 C -0.221776 13 H 0.111304 14 H 0.106773 15 H 0.106773 16 H 0.111304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041416 2 C -0.037717 6 C -0.037717 7 C 0.041416 11 C -0.003699 12 C -0.003699 APT charges: 1 1 C -0.177887 2 C -0.159268 3 H 0.106005 4 H 0.113298 5 H 0.121551 6 C -0.159268 7 C -0.177887 8 H 0.121551 9 H 0.106005 10 H 0.113298 11 C -0.221776 12 C -0.221776 13 H 0.111304 14 H 0.106773 15 H 0.106773 16 H 0.111304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041416 2 C -0.037717 6 C -0.037717 7 C 0.041416 11 C -0.003699 12 C -0.003699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1359 Y= 0.3737 Z= 0.0000 Tot= 0.3977 N-N= 1.419108000275D+02 E-N=-2.397229464429D+02 KE=-2.139817978229D+01 Symmetry A' KE=-1.298417713004D+01 Symmetry A" KE=-8.414002652248D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 29.097 12.575 42.662 0.000 0.000 61.064 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 -0.007989243 0.019262764 0.007516336 2 6 -0.000039249 -0.000009918 -0.000067291 3 1 -0.000004906 0.000003177 -0.000001149 4 1 -0.000035783 -0.000016949 0.000007827 5 1 -0.000004230 0.000003118 0.000008024 6 6 -0.000039249 -0.000009918 0.000067291 7 6 -0.007989243 0.019262764 -0.007516336 8 1 -0.000004230 0.000003118 -0.000008024 9 1 -0.000004906 0.000003177 0.000001149 10 1 -0.000035783 -0.000016949 -0.000007827 11 6 0.008051864 -0.019238926 -0.007511063 12 6 0.008051864 -0.019238926 0.007511063 13 1 0.000016774 -0.000007996 0.000008158 14 1 0.000004773 0.000004730 -0.000000674 15 1 0.000004773 0.000004730 0.000000674 16 1 0.000016774 -0.000007996 -0.000008158 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262764 RMS 0.006399123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018170670 RMS 0.002770598 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01155 0.00176 0.00736 0.00969 0.01315 Eigenvalues --- 0.01445 0.01520 0.01603 0.01795 0.02016 Eigenvalues --- 0.02215 0.02392 0.02691 0.02790 0.03319 Eigenvalues --- 0.03869 0.04751 0.04780 0.05007 0.06122 Eigenvalues --- 0.06561 0.06677 0.07644 0.09456 0.09842 Eigenvalues --- 0.11641 0.11690 0.14529 0.29211 0.30461 Eigenvalues --- 0.33327 0.34776 0.35232 0.36011 0.36402 Eigenvalues --- 0.36504 0.36567 0.37317 0.48061 0.65008 Eigenvalues --- 0.65726 0.75512 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D42 1 -0.47732 -0.45851 0.25489 -0.23106 -0.21425 D47 D24 D3 A9 D7 1 0.21400 0.20341 -0.18284 -0.15287 0.14589 RFO step: Lambda0=1.576880780D-02 Lambda=-5.56278640D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.02898822 RMS(Int)= 0.00174776 Iteration 2 RMS(Cart)= 0.00135932 RMS(Int)= 0.00103436 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00103436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103436 ClnCor: largest displacement from symmetrization is 1.06D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56520 0.00073 0.00000 0.02334 0.02346 2.58866 R2 2.07607 0.00000 0.00000 0.00093 0.00093 2.07700 R3 2.07834 -0.00015 0.00000 0.00037 0.00099 2.07933 R4 4.17630 0.01639 0.00000 -0.13702 -0.13741 4.03888 R5 2.08313 0.00000 0.00000 -0.00085 -0.00085 2.08228 R6 2.69213 0.00111 0.00000 -0.02732 -0.02679 2.66534 R7 4.43857 0.00399 0.00000 0.00894 0.00888 4.44746 R8 4.20660 0.00203 0.00000 0.09978 0.09964 4.30624 R9 2.56520 0.00045 0.00000 0.02299 0.02346 2.58866 R10 2.08313 0.00000 0.00000 -0.00084 -0.00085 2.08228 R11 2.07607 0.00000 0.00000 0.00097 0.00093 2.07700 R12 2.07834 -0.00092 0.00000 0.00035 0.00099 2.07933 R13 4.17630 0.01817 0.00000 -0.13239 -0.13741 4.03888 R14 4.43857 0.00370 0.00000 0.01231 0.00888 4.44746 R15 2.56123 -0.00115 0.00000 0.02689 0.02523 2.58645 R16 2.07685 0.00002 0.00000 0.00108 0.00108 2.07793 R17 2.07784 -0.00132 0.00000 0.00039 0.00055 2.07839 R18 2.07784 -0.00001 0.00000 0.00082 0.00055 2.07839 R19 2.07685 0.00002 0.00000 0.00092 0.00108 2.07793 A1 2.11199 -0.00020 0.00000 -0.01236 -0.01282 2.09917 A2 2.13980 0.00040 0.00000 -0.01109 -0.01456 2.12524 A3 1.69961 0.00349 0.00000 0.03955 0.03994 1.73955 A4 2.00260 0.00019 0.00000 -0.00036 -0.00157 2.00102 A5 1.78020 0.00007 0.00000 -0.01420 -0.01452 1.76568 A6 2.09961 -0.00013 0.00000 -0.00594 -0.00572 2.09389 A7 2.12958 0.00024 0.00000 -0.01354 -0.01407 2.11551 A8 2.04129 -0.00001 0.00000 0.01609 0.01611 2.05740 A9 1.49162 0.00538 0.00000 -0.06188 -0.06158 1.43004 A10 2.12958 -0.00006 0.00000 -0.01347 -0.01407 2.11551 A11 2.04129 0.00013 0.00000 0.01614 0.01611 2.05740 A12 2.09961 0.00001 0.00000 -0.00603 -0.00572 2.09389 A13 2.11199 0.00001 0.00000 -0.01083 -0.01282 2.09917 A14 2.13980 0.00091 0.00000 -0.00905 -0.01456 2.12524 A15 1.69961 0.00363 0.00000 0.03725 0.03994 1.73955 A16 2.00260 -0.00027 0.00000 -0.00245 -0.00157 2.00102 A17 1.78020 -0.00036 0.00000 -0.01722 -0.01452 1.76568 A18 1.91911 -0.00056 0.00000 0.00112 0.00061 1.91971 A19 1.50179 0.00079 0.00000 0.07334 0.07442 1.57621 A20 1.50582 -0.00104 0.00000 0.04824 0.04846 1.55428 A21 1.72502 0.00041 0.00000 -0.00020 -0.00027 1.72475 A22 1.97397 -0.00011 0.00000 0.07499 0.07493 2.04890 A23 2.11904 -0.00079 0.00000 -0.01755 -0.01871 2.10034 A24 2.11964 0.00129 0.00000 -0.01241 -0.01489 2.10475 A25 2.01339 -0.00030 0.00000 -0.00214 -0.00687 2.00652 A26 1.91911 -0.00160 0.00000 -0.00021 0.00061 1.91971 A27 1.50582 0.00030 0.00000 0.04985 0.04846 1.55428 A28 1.50179 0.00108 0.00000 0.07582 0.07442 1.57621 A29 1.72502 -0.00015 0.00000 -0.00258 -0.00027 1.72475 A30 1.22091 0.00039 0.00000 0.04729 0.04464 1.26555 A31 1.97397 -0.00010 0.00000 0.07731 0.07493 2.04890 A32 2.11964 0.00083 0.00000 -0.01353 -0.01489 2.10475 A33 2.11904 -0.00073 0.00000 -0.01749 -0.01871 2.10034 A34 2.01339 -0.00002 0.00000 -0.00176 -0.00687 2.00652 D1 -0.00435 0.00037 0.00000 0.00167 0.00132 -0.00303 D2 2.96136 0.00103 0.00000 -0.01996 -0.02041 2.94094 D3 2.86818 0.00216 0.00000 -0.10749 -0.10735 2.76083 D4 -0.44930 0.00282 0.00000 -0.12913 -0.12908 -0.57838 D5 -1.90344 -0.00201 0.00000 -0.00370 -0.00343 -1.90687 D6 1.06227 -0.00135 0.00000 -0.02533 -0.02517 1.03711 D7 2.04855 -0.00010 0.00000 0.08526 0.08475 2.13330 D8 -1.34662 0.00153 0.00000 -0.01922 -0.01973 -1.36634 D9 -0.90743 0.00151 0.00000 0.00894 0.00707 -0.90036 D10 1.22280 0.00089 0.00000 0.01850 0.01747 1.24028 D11 -3.03987 0.00061 0.00000 0.00338 0.00345 -3.03642 D12 -3.07092 0.00051 0.00000 0.01277 0.01152 -3.05940 D13 -0.94068 -0.00011 0.00000 0.02233 0.02193 -0.91875 D14 1.07983 -0.00039 0.00000 0.00721 0.00790 1.08773 D15 0.00000 -0.00007 0.00000 0.00191 0.00000 0.00000 D16 -2.97128 -0.00061 0.00000 0.02469 0.02331 -2.94797 D17 2.97128 0.00055 0.00000 -0.02103 -0.02331 2.94797 D18 0.00000 0.00001 0.00000 0.00174 0.00000 0.00000 D19 2.14860 0.00021 0.00000 0.01420 0.01616 2.16476 D20 -2.96136 -0.00046 0.00000 0.02226 0.02041 -2.94094 D21 0.44930 -0.00343 0.00000 0.12501 0.12908 0.57838 D22 -1.06227 0.00158 0.00000 0.02292 0.02517 -1.03711 D23 0.00435 0.00012 0.00000 0.00081 -0.00132 0.00303 D24 -2.86818 -0.00286 0.00000 0.10356 0.10735 -2.76083 D25 1.90344 0.00215 0.00000 0.00147 0.00343 1.90687 D26 0.90743 -0.00173 0.00000 -0.00345 -0.00707 0.90036 D27 3.03987 -0.00097 0.00000 0.00133 -0.00345 3.03642 D28 -1.22280 -0.00114 0.00000 -0.01385 -0.01747 -1.24028 D29 3.07092 -0.00058 0.00000 -0.00735 -0.01152 3.05940 D30 -1.07983 0.00018 0.00000 -0.00257 -0.00790 -1.08773 D31 0.94068 0.00002 0.00000 -0.01774 -0.02193 0.91875 D32 0.00000 0.00023 0.00000 -0.00295 0.00000 0.00000 D33 -0.45839 0.00089 0.00000 -0.00490 -0.00217 -0.46055 D34 -1.71235 0.00056 0.00000 -0.05933 -0.05437 -1.76672 D35 1.70701 0.00020 0.00000 0.08422 0.08520 1.79221 D36 0.45839 -0.00030 0.00000 0.00019 0.00217 0.46055 D37 0.00000 0.00036 0.00000 -0.00177 0.00000 0.00000 D38 -1.25396 0.00002 0.00000 -0.05619 -0.05221 -1.30617 D39 2.16540 -0.00034 0.00000 0.08736 0.08736 2.25276 D40 -1.70701 -0.00003 0.00000 -0.08784 -0.08520 -1.79221 D41 -2.16540 0.00063 0.00000 -0.08980 -0.08736 -2.25276 D42 2.86383 0.00029 0.00000 -0.14423 -0.13957 2.72426 D43 0.00000 -0.00007 0.00000 -0.00068 0.00000 0.00000 D44 1.71235 -0.00087 0.00000 0.05281 0.05437 1.76672 D45 1.25396 -0.00021 0.00000 0.05085 0.05221 1.30617 D46 0.00000 -0.00055 0.00000 -0.00357 0.00000 0.00000 D47 -2.86383 -0.00091 0.00000 0.13997 0.13957 -2.72426 Item Value Threshold Converged? Maximum Force 0.018171 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.087265 0.001800 NO RMS Displacement 0.029451 0.001200 NO Predicted change in Energy= 5.729908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512053 0.395802 1.415043 2 6 0 0.271808 1.266567 0.705218 3 1 0 -0.366038 0.275238 2.497710 4 1 0 -1.495190 0.068044 1.045247 5 1 0 1.050564 1.851548 1.220493 6 6 0 0.271808 1.266567 -0.705218 7 6 0 -0.512053 0.395802 -1.415043 8 1 0 1.050564 1.851548 -1.220493 9 1 0 -0.366038 0.275238 -2.497710 10 1 0 -1.495190 0.068044 -1.045247 11 6 0 0.259111 -1.458752 0.684346 12 6 0 0.259111 -1.458752 -0.684346 13 1 0 1.193995 -1.295712 1.239790 14 1 0 -0.527580 -1.985480 1.244096 15 1 0 -0.527580 -1.985480 -1.244096 16 1 0 1.193995 -1.295712 -1.239790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369862 0.000000 3 H 1.099102 2.145370 0.000000 4 H 1.100333 2.162027 1.851368 0.000000 5 H 2.144485 1.101894 2.474429 3.113271 0.000000 6 C 2.422432 1.410435 3.412965 2.760954 2.158014 7 C 2.830086 2.422432 3.917333 2.669646 3.392199 8 H 3.392199 2.158014 4.279784 3.846469 2.440986 9 H 3.917333 3.412965 4.995421 3.724306 4.279784 10 H 2.669646 2.760954 3.724306 2.090493 3.846469 11 C 2.137284 2.725429 2.585696 2.353492 3.445568 12 C 2.905426 3.059152 3.677365 2.898304 3.900371 13 H 2.408845 2.775152 2.546360 3.021488 3.150585 14 H 2.387461 3.391935 2.590076 2.278765 4.148961 15 H 3.569561 3.874875 4.374706 3.224022 4.825714 16 H 3.580497 3.346454 4.344019 3.783244 3.997350 6 7 8 9 10 6 C 0.000000 7 C 1.369862 0.000000 8 H 1.101894 2.144485 0.000000 9 H 2.145370 1.099102 2.474429 0.000000 10 H 2.162027 1.100333 3.113271 1.851368 0.000000 11 C 3.059152 2.905426 3.900371 3.677365 2.898304 12 C 2.725429 2.137284 3.445568 2.585696 2.353492 13 H 3.346454 3.580497 3.997350 4.344019 3.783244 14 H 3.874875 3.569561 4.825714 4.374706 3.224022 15 H 3.391935 2.387461 4.148961 2.590076 2.278765 16 H 2.775152 2.408845 3.150585 2.546360 3.021488 11 12 13 14 15 11 C 0.000000 12 C 1.368692 0.000000 13 H 1.099595 2.145435 0.000000 14 H 1.099838 2.148304 1.854621 0.000000 15 H 2.148304 1.099838 3.099885 2.488192 0.000000 16 H 2.145435 1.099595 2.479580 3.099885 1.854621 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512514 -0.387534 1.415043 2 6 0 -0.267282 -1.261942 0.705218 3 1 0 0.365939 -0.267652 2.497710 4 1 0 1.494113 -0.055199 1.045247 5 1 0 -1.043303 -1.850544 1.220493 6 6 0 -0.267282 -1.261942 -0.705218 7 6 0 0.512514 -0.387534 -1.415043 8 1 0 -1.043303 -1.850544 -1.220493 9 1 0 0.365939 -0.267652 -2.497710 10 1 0 1.494113 -0.055199 -1.045247 11 6 0 -0.267282 1.463407 0.684346 12 6 0 -0.267282 1.463407 -0.684346 13 1 0 -1.201396 1.296013 1.239790 14 1 0 0.516946 1.993794 1.244096 15 1 0 0.516946 1.993794 -1.244096 16 1 0 -1.201396 1.296013 -1.239790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3857478 3.8356825 2.4416285 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2002545699 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002340 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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= 18 J= 16 Cut=1.00D-07 Err=1.27D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111519333593 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0052 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 -0.005763215 0.006015677 0.006186531 2 6 0.003025331 0.001419685 -0.005822578 3 1 -0.000188378 0.000072393 0.000194017 4 1 -0.000252283 -0.000260086 -0.000259998 5 1 -0.000100981 0.000309569 -0.000141255 6 6 0.003025331 0.001419685 0.005822578 7 6 -0.005763215 0.006015677 -0.006186531 8 1 -0.000100981 0.000309569 0.000141255 9 1 -0.000188378 0.000072393 -0.000194017 10 1 -0.000252283 -0.000260086 0.000259998 11 6 0.004063964 -0.008962236 0.002612880 12 6 0.004063964 -0.008962236 -0.002612880 13 1 -0.000065790 0.001131990 0.000392708 14 1 -0.000718648 0.000273007 0.000203613 15 1 -0.000718648 0.000273007 -0.000203613 16 1 -0.000065790 0.001131990 -0.000392708 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962236 RMS 0.003284350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006950656 RMS 0.001431400 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03144 0.00177 0.00747 0.00969 0.01345 Eigenvalues --- 0.01443 0.01535 0.01608 0.01796 0.02015 Eigenvalues --- 0.02214 0.02385 0.02703 0.02857 0.03313 Eigenvalues --- 0.03861 0.04776 0.04814 0.05144 0.06115 Eigenvalues --- 0.06556 0.06798 0.07608 0.09425 0.09875 Eigenvalues --- 0.11637 0.11684 0.14520 0.29172 0.30433 Eigenvalues --- 0.33306 0.34776 0.35229 0.36009 0.36400 Eigenvalues --- 0.36498 0.36563 0.37315 0.47828 0.64994 Eigenvalues --- 0.65711 0.75253 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D24 1 0.50439 0.47989 -0.24555 0.21689 -0.20911 D47 D42 D3 A9 D7 1 -0.19513 0.19271 0.18326 0.16017 -0.12788 RFO step: Lambda0=2.008438102D-03 Lambda=-6.93918283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01505088 RMS(Int)= 0.00056090 Iteration 2 RMS(Cart)= 0.00041217 RMS(Int)= 0.00033040 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00033040 ClnCor: largest displacement from symmetrization is 5.41D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58866 0.00461 0.00000 0.02652 0.02655 2.61521 R2 2.07700 0.00016 0.00000 0.00030 0.00030 2.07730 R3 2.07933 0.00006 0.00000 0.00118 0.00164 2.08097 R4 4.03888 0.00607 0.00000 -0.08922 -0.08920 3.94968 R5 2.08228 0.00003 0.00000 -0.00022 -0.00022 2.08206 R6 2.66534 -0.00247 0.00000 -0.03178 -0.03188 2.63346 R7 4.44746 0.00184 0.00000 0.02785 0.02746 4.47491 R8 4.30624 0.00084 0.00000 0.09273 0.09287 4.39911 R9 2.58866 0.00456 0.00000 0.02641 0.02655 2.61521 R10 2.08228 0.00003 0.00000 -0.00019 -0.00022 2.08206 R11 2.07700 0.00016 0.00000 0.00026 0.00030 2.07730 R12 2.07933 -0.00021 0.00000 0.00139 0.00164 2.08097 R13 4.03888 0.00695 0.00000 -0.08776 -0.08920 3.94968 R14 4.44746 0.00183 0.00000 0.02309 0.02746 4.47491 R15 2.58645 0.00583 0.00000 0.03171 0.03312 2.61958 R16 2.07793 0.00031 0.00000 0.00059 0.00059 2.07852 R17 2.07839 0.00010 0.00000 0.00131 0.00130 2.07969 R18 2.07839 0.00049 0.00000 0.00147 0.00130 2.07969 R19 2.07793 0.00031 0.00000 0.00051 0.00059 2.07852 A1 2.09917 0.00019 0.00000 -0.00949 -0.00977 2.08941 A2 2.12524 0.00020 0.00000 -0.01175 -0.01266 2.11258 A3 1.73955 0.00063 0.00000 0.00079 0.00079 1.74034 A4 2.00102 -0.00004 0.00000 -0.00006 -0.00098 2.00005 A5 1.76568 0.00016 0.00000 0.00390 0.00385 1.76953 A6 2.09389 -0.00013 0.00000 -0.00687 -0.00686 2.08703 A7 2.11551 0.00071 0.00000 -0.00447 -0.00472 2.11079 A8 2.05740 -0.00044 0.00000 0.01263 0.01279 2.07019 A9 1.43004 0.00193 0.00000 -0.05102 -0.05095 1.37909 A10 2.11551 0.00066 0.00000 -0.00421 -0.00472 2.11079 A11 2.05740 -0.00042 0.00000 0.01258 0.01279 2.07019 A12 2.09389 -0.00010 0.00000 -0.00701 -0.00686 2.08703 A13 2.09917 0.00031 0.00000 -0.00888 -0.00977 2.08941 A14 2.12524 0.00046 0.00000 -0.01066 -0.01266 2.11258 A15 1.73955 0.00060 0.00000 0.00036 0.00079 1.74034 A16 2.00102 -0.00026 0.00000 -0.00081 -0.00098 2.00005 A17 1.76568 0.00009 0.00000 0.00486 0.00385 1.76953 A18 1.91971 -0.00046 0.00000 0.00010 0.00032 1.92003 A19 1.57621 -0.00004 0.00000 0.03125 0.03170 1.60791 A20 1.55428 -0.00047 0.00000 0.03292 0.03290 1.58718 A21 1.72475 -0.00001 0.00000 -0.00231 -0.00173 1.72302 A22 2.04890 -0.00033 0.00000 0.03015 0.02998 2.07888 A23 2.10034 -0.00017 0.00000 -0.01016 -0.01099 2.08935 A24 2.10475 0.00068 0.00000 -0.01496 -0.01530 2.08945 A25 2.00652 -0.00014 0.00000 0.00036 -0.00086 2.00566 A26 1.91971 -0.00085 0.00000 0.00127 0.00032 1.92003 A27 1.55428 0.00010 0.00000 0.03183 0.03290 1.58718 A28 1.57621 0.00008 0.00000 0.03051 0.03170 1.60791 A29 1.72475 -0.00018 0.00000 -0.00084 -0.00173 1.72302 A30 1.26555 0.00001 0.00000 0.03086 0.03340 1.29895 A31 2.04890 -0.00032 0.00000 0.02972 0.02998 2.07888 A32 2.10475 0.00044 0.00000 -0.01558 -0.01530 2.08945 A33 2.10034 -0.00014 0.00000 -0.00993 -0.01099 2.08935 A34 2.00652 -0.00002 0.00000 0.00102 -0.00086 2.00566 D1 -0.00303 -0.00006 0.00000 -0.00559 -0.00567 -0.00871 D2 2.94094 0.00071 0.00000 0.00346 0.00306 2.94400 D3 2.76083 0.00105 0.00000 -0.07262 -0.07253 2.68830 D4 -0.57838 0.00183 0.00000 -0.06358 -0.06379 -0.64217 D5 -1.90687 -0.00077 0.00000 -0.00725 -0.00716 -1.91403 D6 1.03711 0.00001 0.00000 0.00179 0.00157 1.03868 D7 2.13330 -0.00068 0.00000 0.03133 0.03126 2.16456 D8 -1.36634 0.00042 0.00000 -0.03395 -0.03402 -1.40036 D9 -0.90036 0.00079 0.00000 -0.00494 -0.00493 -0.90529 D10 1.24028 0.00048 0.00000 -0.00239 -0.00273 1.23754 D11 -3.03642 0.00034 0.00000 -0.00257 -0.00251 -3.03893 D12 -3.05940 0.00030 0.00000 0.00365 0.00399 -3.05541 D13 -0.91875 -0.00001 0.00000 0.00621 0.00618 -0.91257 D14 1.08773 -0.00014 0.00000 0.00603 0.00640 1.09414 D15 0.00000 0.00002 0.00000 -0.00037 0.00000 0.00000 D16 -2.94797 -0.00079 0.00000 -0.00756 -0.00652 -2.95449 D17 2.94797 0.00081 0.00000 0.00640 0.00652 2.95449 D18 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 D19 2.16476 0.00012 0.00000 0.00895 0.00918 2.17394 D20 -2.94094 -0.00056 0.00000 -0.00311 -0.00306 -2.94400 D21 0.57838 -0.00213 0.00000 0.06110 0.06379 0.64217 D22 -1.03711 0.00008 0.00000 -0.00034 -0.00157 -1.03868 D23 0.00303 0.00024 0.00000 0.00638 0.00567 0.00871 D24 -2.76083 -0.00133 0.00000 0.07058 0.07253 -2.68830 D25 1.90687 0.00088 0.00000 0.00915 0.00716 1.91403 D26 0.90036 -0.00091 0.00000 0.00391 0.00493 0.90529 D27 3.03642 -0.00057 0.00000 0.00066 0.00251 3.03893 D28 -1.24028 -0.00059 0.00000 0.00115 0.00273 -1.23754 D29 3.05940 -0.00033 0.00000 -0.00386 -0.00399 3.05541 D30 -1.08773 0.00001 0.00000 -0.00712 -0.00640 -1.09414 D31 0.91875 -0.00002 0.00000 -0.00663 -0.00618 0.91257 D32 0.00000 0.00009 0.00000 0.00042 0.00000 0.00000 D33 -0.46055 0.00023 0.00000 0.00242 0.00344 -0.45712 D34 -1.76672 0.00032 0.00000 -0.03294 -0.03402 -1.80074 D35 1.79221 -0.00046 0.00000 0.03484 0.03465 1.82686 D36 0.46055 -0.00003 0.00000 -0.00247 -0.00344 0.45712 D37 0.00000 0.00011 0.00000 -0.00047 0.00000 0.00000 D38 -1.30617 0.00021 0.00000 -0.03583 -0.03746 -1.34362 D39 2.25276 -0.00057 0.00000 0.03195 0.03121 2.28398 D40 -1.79221 0.00053 0.00000 -0.03402 -0.03465 -1.82686 D41 -2.25276 0.00067 0.00000 -0.03202 -0.03121 -2.28398 D42 2.72426 0.00076 0.00000 -0.06738 -0.06867 2.65558 D43 0.00000 -0.00001 0.00000 0.00040 0.00000 0.00000 D44 1.76672 -0.00049 0.00000 0.03467 0.03402 1.80074 D45 1.30617 -0.00035 0.00000 0.03667 0.03746 1.34362 D46 0.00000 -0.00026 0.00000 0.00131 0.00000 0.00000 D47 -2.72426 -0.00103 0.00000 0.06909 0.06867 -2.65558 Item Value Threshold Converged? Maximum Force 0.006951 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.056079 0.001800 NO RMS Displacement 0.015431 0.001200 NO Predicted change in Energy= 7.143395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510794 0.374788 1.408293 2 6 0 0.279454 1.260493 0.696783 3 1 0 -0.361659 0.260426 2.491370 4 1 0 -1.515322 0.097720 1.052198 5 1 0 1.046390 1.849834 1.224422 6 6 0 0.279454 1.260493 -0.696783 7 6 0 -0.510794 0.374788 -1.408293 8 1 0 1.046390 1.849834 -1.224422 9 1 0 -0.361659 0.260426 -2.491370 10 1 0 -1.515322 0.097720 -1.052198 11 6 0 0.254730 -1.433784 0.693110 12 6 0 0.254730 -1.433784 -0.693110 13 1 0 1.200105 -1.296367 1.238246 14 1 0 -0.517376 -1.997157 1.238653 15 1 0 -0.517376 -1.997157 -1.238653 16 1 0 1.200105 -1.296367 -1.238246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383912 0.000000 3 H 1.099262 2.152140 0.000000 4 H 1.101203 2.167852 1.851656 0.000000 5 H 2.152764 1.101779 2.472646 3.108365 0.000000 6 C 2.416673 1.393565 3.402276 2.762643 2.150940 7 C 2.816585 2.416673 3.904189 2.672051 3.395846 8 H 3.395846 2.150940 4.279712 3.849061 2.448844 9 H 3.904189 3.402276 4.982741 3.730186 4.279712 10 H 2.672051 2.762643 3.730186 2.104396 3.849061 11 C 2.090082 2.694393 2.546375 2.368023 3.419235 12 C 2.876257 3.031756 3.659399 2.919707 3.884045 13 H 2.397676 2.770978 2.536342 3.058044 3.149985 14 H 2.378013 3.397182 2.586548 2.327911 4.152699 15 H 3.554221 3.872097 4.362798 3.260736 4.828193 16 H 3.567086 3.336086 4.332753 3.816170 3.998368 6 7 8 9 10 6 C 0.000000 7 C 1.383912 0.000000 8 H 1.101779 2.152764 0.000000 9 H 2.152140 1.099262 2.472646 0.000000 10 H 2.167852 1.101203 3.108365 1.851656 0.000000 11 C 3.031756 2.876257 3.884045 3.659399 2.919707 12 C 2.694393 2.090082 3.419235 2.546375 2.368023 13 H 3.336086 3.567086 3.998368 4.332753 3.816170 14 H 3.872097 3.554221 4.828193 4.362798 3.260736 15 H 3.397182 2.378013 4.152699 2.586548 2.327911 16 H 2.770978 2.397676 3.149985 2.536342 3.058044 11 12 13 14 15 11 C 0.000000 12 C 1.386220 0.000000 13 H 1.099905 2.154705 0.000000 14 H 1.100525 2.155283 1.854952 0.000000 15 H 2.155283 1.100525 3.094491 2.477306 0.000000 16 H 2.154705 1.099905 2.476492 3.094491 1.854952 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513835 -0.364721 1.408293 2 6 0 -0.268252 -1.257641 0.696783 3 1 0 0.363657 -0.251733 2.491370 4 1 0 1.515779 -0.078448 1.052198 5 1 0 -1.029748 -1.853994 1.224422 6 6 0 -0.268252 -1.257641 -0.696783 7 6 0 0.513835 -0.364721 -1.408293 8 1 0 -1.029748 -1.853994 -1.224422 9 1 0 0.363657 -0.251733 -2.491370 10 1 0 1.515779 -0.078448 -1.052198 11 6 0 -0.268252 1.436750 0.693110 12 6 0 -0.268252 1.436750 -0.693110 13 1 0 -1.212326 1.290664 1.238246 14 1 0 0.498652 2.007184 1.238653 15 1 0 0.498652 2.007184 -1.238653 16 1 0 -1.212326 1.290664 -1.238246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988440 3.9034384 2.4768925 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4317168631 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002194 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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= 18 J= 17 Cut=1.00D-07 Err=1.10D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111145277750 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0052 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 -0.000554661 -0.011554089 0.001019732 2 6 0.004296998 0.004224095 -0.006874472 3 1 -0.000278804 0.000343611 0.000295122 4 1 -0.000398997 0.000648701 0.000085897 5 1 -0.000361845 0.000529164 0.000034956 6 6 0.004296998 0.004224095 0.006874472 7 6 -0.000554661 -0.011554089 -0.001019732 8 1 -0.000361845 0.000529164 -0.000034956 9 1 -0.000278804 0.000343611 -0.000295122 10 1 -0.000398997 0.000648701 -0.000085897 11 6 -0.003195792 0.007046700 0.009968650 12 6 -0.003195792 0.007046700 -0.009968650 13 1 0.000507932 -0.000339758 -0.000079699 14 1 -0.000014831 -0.000898424 -0.000141487 15 1 -0.000014831 -0.000898424 0.000141487 16 1 0.000507932 -0.000339758 0.000079699 ------------------------------------------------------------------- Cartesian Forces: Max 0.011554089 RMS 0.003979859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007577187 RMS 0.001585988 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07610 0.00178 0.00825 0.01006 0.01383 Eigenvalues --- 0.01447 0.01562 0.01620 0.01820 0.02027 Eigenvalues --- 0.02211 0.02404 0.02705 0.03048 0.03307 Eigenvalues --- 0.03851 0.04772 0.04832 0.05322 0.06102 Eigenvalues --- 0.06543 0.07047 0.07549 0.09390 0.09903 Eigenvalues --- 0.11641 0.11686 0.14512 0.29092 0.30372 Eigenvalues --- 0.33267 0.34776 0.35223 0.36005 0.36396 Eigenvalues --- 0.36486 0.36555 0.37311 0.47177 0.64983 Eigenvalues --- 0.65696 0.74254 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.53125 -0.49865 0.22964 0.21270 -0.19733 D3 A9 D47 D42 R15 1 -0.18251 -0.16998 0.16491 -0.16031 0.12926 RFO step: Lambda0=1.535698078D-03 Lambda=-4.30449234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00973689 RMS(Int)= 0.00017058 Iteration 2 RMS(Cart)= 0.00013819 RMS(Int)= 0.00009770 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009770 ClnCor: largest displacement from symmetrization is 4.42D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61521 0.00709 0.00000 -0.00505 -0.00504 2.61018 R2 2.07730 0.00022 0.00000 -0.00061 -0.00061 2.07670 R3 2.08097 0.00042 0.00000 -0.00089 -0.00077 2.08020 R4 3.94968 -0.00529 0.00000 0.05828 0.05829 4.00797 R5 2.08206 0.00005 0.00000 0.00023 0.00023 2.08229 R6 2.63346 -0.00327 0.00000 0.00778 0.00772 2.64117 R7 4.47491 -0.00138 0.00000 0.00133 0.00128 4.47620 R8 4.39911 -0.00022 0.00000 -0.02024 -0.02025 4.37886 R9 2.61521 0.00716 0.00000 -0.00506 -0.00504 2.61018 R10 2.08206 0.00005 0.00000 0.00024 0.00023 2.08229 R11 2.07730 0.00022 0.00000 -0.00063 -0.00061 2.07670 R12 2.08097 0.00059 0.00000 -0.00090 -0.00077 2.08020 R13 3.94968 -0.00580 0.00000 0.05900 0.05829 4.00797 R14 4.47491 -0.00101 0.00000 -0.00179 0.00128 4.47620 R15 2.61958 0.00758 0.00000 -0.00741 -0.00644 2.61314 R16 2.07852 0.00035 0.00000 -0.00038 -0.00038 2.07814 R17 2.07969 0.00074 0.00000 -0.00033 -0.00034 2.07935 R18 2.07969 0.00040 0.00000 -0.00039 -0.00034 2.07935 R19 2.07852 0.00035 0.00000 -0.00041 -0.00038 2.07814 A1 2.08941 0.00015 0.00000 0.00492 0.00488 2.09429 A2 2.11258 -0.00048 0.00000 0.00409 0.00379 2.11637 A3 1.74034 -0.00081 0.00000 -0.00701 -0.00702 1.73331 A4 2.00005 -0.00011 0.00000 0.00262 0.00251 2.00255 A5 1.76953 0.00020 0.00000 0.00635 0.00634 1.77587 A6 2.08703 0.00004 0.00000 0.00112 0.00111 2.08813 A7 2.11079 0.00012 0.00000 0.00541 0.00519 2.11598 A8 2.07019 -0.00014 0.00000 -0.00456 -0.00441 2.06578 A9 1.37909 -0.00161 0.00000 0.02399 0.02405 1.40314 A10 2.11079 0.00020 0.00000 0.00556 0.00519 2.11598 A11 2.07019 -0.00018 0.00000 -0.00461 -0.00441 2.06578 A12 2.08703 0.00001 0.00000 0.00106 0.00111 2.08813 A13 2.08941 0.00002 0.00000 0.00487 0.00488 2.09429 A14 2.11258 -0.00073 0.00000 0.00400 0.00379 2.11637 A15 1.74034 -0.00083 0.00000 -0.00697 -0.00702 1.73331 A16 2.00005 0.00004 0.00000 0.00323 0.00251 2.00255 A17 1.76953 0.00037 0.00000 0.00720 0.00634 1.77587 A18 1.92003 0.00003 0.00000 -0.00113 -0.00102 1.91901 A19 1.60791 0.00000 0.00000 -0.02341 -0.02329 1.58462 A20 1.58718 0.00057 0.00000 -0.01193 -0.01194 1.57524 A21 1.72302 -0.00027 0.00000 -0.00138 -0.00095 1.72207 A22 2.07888 0.00030 0.00000 -0.02291 -0.02297 2.05592 A23 2.08935 0.00002 0.00000 0.00608 0.00533 2.09468 A24 2.08945 -0.00052 0.00000 0.00486 0.00522 2.09467 A25 2.00566 0.00025 0.00000 0.00595 0.00556 2.01122 A26 1.92003 0.00024 0.00000 -0.00036 -0.00102 1.91901 A27 1.58718 0.00029 0.00000 -0.01230 -0.01194 1.57524 A28 1.60791 -0.00004 0.00000 -0.02443 -0.02329 1.58462 A29 1.72302 -0.00018 0.00000 -0.00027 -0.00095 1.72207 A30 1.29895 0.00028 0.00000 -0.01157 -0.01046 1.28849 A31 2.07888 0.00028 0.00000 -0.02370 -0.02297 2.05592 A32 2.08945 -0.00041 0.00000 0.00484 0.00522 2.09467 A33 2.08935 -0.00001 0.00000 0.00620 0.00533 2.09468 A34 2.00566 0.00020 0.00000 0.00612 0.00556 2.01122 D1 -0.00871 -0.00003 0.00000 -0.00259 -0.00261 -0.01132 D2 2.94400 0.00010 0.00000 0.00901 0.00893 2.95294 D3 2.68830 -0.00118 0.00000 0.02822 0.02820 2.71651 D4 -0.64217 -0.00105 0.00000 0.03982 0.03975 -0.60242 D5 -1.91403 0.00021 0.00000 -0.00751 -0.00747 -1.92150 D6 1.03868 0.00034 0.00000 0.00409 0.00408 1.04276 D7 2.16456 0.00036 0.00000 -0.02410 -0.02408 2.14047 D8 -1.40036 -0.00067 0.00000 0.00576 0.00577 -1.39459 D9 -0.90529 -0.00019 0.00000 0.00096 0.00141 -0.90388 D10 1.23754 -0.00017 0.00000 -0.00337 -0.00345 1.23410 D11 -3.03893 0.00011 0.00000 0.00118 0.00118 -3.03775 D12 -3.05541 -0.00014 0.00000 -0.00399 -0.00346 -3.05887 D13 -0.91257 -0.00011 0.00000 -0.00831 -0.00832 -0.92089 D14 1.09414 0.00017 0.00000 -0.00376 -0.00370 1.09044 D15 0.00000 0.00002 0.00000 -0.00030 0.00000 0.00000 D16 -2.95449 -0.00015 0.00000 -0.01264 -0.01197 -2.96646 D17 2.95449 0.00017 0.00000 0.01178 0.01197 2.96646 D18 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 D19 2.17394 0.00005 0.00000 -0.00561 -0.00543 2.16851 D20 -2.94400 -0.00035 0.00000 -0.00887 -0.00893 -2.95294 D21 0.64217 0.00137 0.00000 -0.04107 -0.03975 0.60242 D22 -1.03868 -0.00044 0.00000 -0.00291 -0.00408 -1.04276 D23 0.00871 -0.00020 0.00000 0.00300 0.00261 0.01132 D24 -2.68830 0.00152 0.00000 -0.02920 -0.02820 -2.71651 D25 1.91403 -0.00029 0.00000 0.00896 0.00747 1.92150 D26 0.90529 0.00027 0.00000 -0.00286 -0.00141 0.90388 D27 3.03893 0.00001 0.00000 -0.00309 -0.00118 3.03775 D28 -1.23754 0.00023 0.00000 0.00158 0.00345 -1.23410 D29 3.05541 0.00013 0.00000 0.00234 0.00346 3.05887 D30 -1.09414 -0.00013 0.00000 0.00211 0.00370 -1.09044 D31 0.91257 0.00009 0.00000 0.00678 0.00832 0.92089 D32 0.00000 -0.00007 0.00000 0.00099 0.00000 0.00000 D33 -0.45712 -0.00018 0.00000 0.00091 0.00060 -0.45652 D34 -1.80074 -0.00039 0.00000 0.01426 0.01308 -1.78766 D35 1.82686 0.00004 0.00000 -0.02691 -0.02737 1.79949 D36 0.45712 0.00008 0.00000 0.00039 -0.00060 0.45652 D37 0.00000 -0.00003 0.00000 0.00031 0.00000 0.00000 D38 -1.34362 -0.00024 0.00000 0.01366 0.01248 -1.33115 D39 2.28398 0.00019 0.00000 -0.02751 -0.02797 2.25600 D40 -1.82686 -0.00010 0.00000 0.02820 0.02737 -1.79949 D41 -2.28398 -0.00021 0.00000 0.02812 0.02797 -2.25600 D42 2.65558 -0.00042 0.00000 0.04147 0.04045 2.69604 D43 0.00000 0.00001 0.00000 0.00030 0.00000 0.00000 D44 1.80074 0.00041 0.00000 -0.01231 -0.01308 1.78766 D45 1.34362 0.00030 0.00000 -0.01239 -0.01248 1.33115 D46 0.00000 0.00009 0.00000 0.00095 0.00000 0.00000 D47 -2.65558 0.00052 0.00000 -0.04022 -0.04045 -2.69604 Item Value Threshold Converged? Maximum Force 0.007577 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.034710 0.001800 NO RMS Displacement 0.009560 0.001200 NO Predicted change in Energy= 5.668910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513130 0.386009 1.415103 2 6 0 0.281620 1.259600 0.698825 3 1 0 -0.370954 0.277047 2.499347 4 1 0 -1.506777 0.086139 1.048371 5 1 0 1.049123 1.852181 1.222247 6 6 0 0.281620 1.259600 -0.698825 7 6 0 -0.513130 0.386009 -1.415103 8 1 0 1.049123 1.852181 -1.222247 9 1 0 -0.370954 0.277047 -2.499347 10 1 0 -1.506777 0.086139 -1.048371 11 6 0 0.258720 -1.452152 0.691406 12 6 0 0.258720 -1.452152 -0.691406 13 1 0 1.197393 -1.292128 1.241526 14 1 0 -0.519806 -2.001406 1.241838 15 1 0 -0.519806 -2.001406 -1.241838 16 1 0 1.197393 -1.292128 -1.241526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381247 0.000000 3 H 1.098941 2.152473 0.000000 4 H 1.100794 2.167385 1.852530 0.000000 5 H 2.151160 1.101900 2.475611 3.111553 0.000000 6 C 2.421462 1.397649 3.408748 2.761896 2.151913 7 C 2.830205 2.421462 3.918546 2.673193 3.397927 8 H 3.397927 2.151913 4.283448 3.848017 2.444495 9 H 3.918546 3.408748 4.998693 3.729992 4.283448 10 H 2.673193 2.761896 3.729992 2.096743 3.848017 11 C 2.120926 2.711859 2.579781 2.368701 3.438771 12 C 2.900339 3.047435 3.683411 2.917215 3.899413 13 H 2.402532 2.764865 2.550321 3.041293 3.147862 14 H 2.393703 3.401662 2.606690 2.317193 4.160776 15 H 3.571992 3.878481 4.382918 3.252232 4.835637 16 H 3.577668 3.333904 4.349270 3.802077 3.997355 6 7 8 9 10 6 C 0.000000 7 C 1.381247 0.000000 8 H 1.101900 2.151160 0.000000 9 H 2.152473 1.098941 2.475611 0.000000 10 H 2.167385 1.100794 3.111553 1.852530 0.000000 11 C 3.047435 2.900339 3.899413 3.683411 2.917215 12 C 2.711859 2.120926 3.438771 2.579781 2.368701 13 H 3.333904 3.577668 3.997355 4.349270 3.802077 14 H 3.878481 3.571992 4.835637 4.382918 3.252232 15 H 3.401662 2.393703 4.160776 2.606690 2.317193 16 H 2.764865 2.402532 3.147862 2.550321 3.041293 11 12 13 14 15 11 C 0.000000 12 C 1.382812 0.000000 13 H 1.099703 2.154748 0.000000 14 H 1.100345 2.155276 1.857915 0.000000 15 H 2.155276 1.100345 3.101443 2.483676 0.000000 16 H 2.154748 1.099703 2.483052 3.101443 1.857915 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516873 -0.378068 1.415103 2 6 0 -0.270472 -1.258338 0.698825 3 1 0 0.373782 -0.270310 2.499347 4 1 0 1.507952 -0.069818 1.048371 5 1 0 -1.032942 -1.857380 1.222247 6 6 0 -0.270472 -1.258338 -0.698825 7 6 0 0.516873 -0.378068 -1.415103 8 1 0 -1.032942 -1.857380 -1.222247 9 1 0 0.373782 -0.270310 -2.499347 10 1 0 1.507952 -0.069818 -1.048371 11 6 0 -0.270472 1.453510 0.691406 12 6 0 -0.270472 1.453510 -0.691406 13 1 0 -1.207760 1.285565 1.241526 14 1 0 0.503389 2.009318 1.241838 15 1 0 0.503389 2.009318 -1.241838 16 1 0 -1.207760 1.285565 -1.241526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743548 3.8564405 2.4522264 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1817879718 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000759 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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= 18 J= 16 Cut=1.00D-07 Err=5.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111655199933 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0052 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 -0.000366554 0.000216210 0.000198789 2 6 0.000102397 0.000215455 0.000161616 3 1 0.000028374 -0.000108663 -0.000053309 4 1 0.000049916 -0.000079354 -0.000021018 5 1 0.000054912 -0.000056090 -0.000007796 6 6 0.000102397 0.000215455 -0.000161616 7 6 -0.000366554 0.000216210 -0.000198789 8 1 0.000054912 -0.000056090 0.000007796 9 1 0.000028374 -0.000108663 0.000053309 10 1 0.000049916 -0.000079354 0.000021018 11 6 0.000212528 -0.000493162 -0.000441772 12 6 0.000212528 -0.000493162 0.000441772 13 1 -0.000054087 0.000089282 -0.000030672 14 1 -0.000027487 0.000216322 -0.000068677 15 1 -0.000027487 0.000216322 0.000068677 16 1 -0.000054087 0.000089282 0.000030672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493162 RMS 0.000191725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452254 RMS 0.000081705 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08172 0.00178 0.00814 0.00996 0.01399 Eigenvalues --- 0.01454 0.01560 0.01619 0.01798 0.02013 Eigenvalues --- 0.02213 0.02424 0.02708 0.03043 0.03322 Eigenvalues --- 0.03861 0.04776 0.04835 0.05340 0.06109 Eigenvalues --- 0.06549 0.07052 0.07580 0.09413 0.09922 Eigenvalues --- 0.11636 0.11688 0.14518 0.29137 0.30406 Eigenvalues --- 0.33280 0.34775 0.35224 0.36007 0.36397 Eigenvalues --- 0.36480 0.36558 0.37311 0.47196 0.64991 Eigenvalues --- 0.65703 0.74195 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.53187 -0.50019 0.22711 0.21168 -0.19603 D3 A9 D47 D42 R15 1 -0.18230 -0.16935 0.16733 -0.16232 0.12804 RFO step: Lambda0=2.219475974D-06 Lambda=-3.30871982D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132672 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.21D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 0.00021 0.00000 0.00105 0.00105 2.61123 R2 2.07670 -0.00004 0.00000 -0.00011 -0.00011 2.07659 R3 2.08020 -0.00002 0.00000 0.00001 0.00001 2.08021 R4 4.00797 0.00023 0.00000 -0.00314 -0.00314 4.00483 R5 2.08229 0.00000 0.00000 -0.00012 -0.00012 2.08217 R6 2.64117 0.00019 0.00000 -0.00023 -0.00016 2.64102 R7 4.47620 0.00007 0.00000 0.00208 0.00208 4.47827 R8 4.37886 -0.00006 0.00000 -0.00050 -0.00050 4.37836 R9 2.61018 0.00021 0.00000 0.00103 0.00105 2.61123 R10 2.08229 0.00000 0.00000 -0.00011 -0.00012 2.08217 R11 2.07670 -0.00004 0.00000 -0.00010 -0.00011 2.07659 R12 2.08020 -0.00002 0.00000 -0.00002 0.00001 2.08021 R13 4.00797 0.00023 0.00000 -0.00300 -0.00314 4.00483 R14 4.47620 0.00001 0.00000 0.00103 0.00208 4.47827 R15 2.61314 -0.00045 0.00000 0.00016 0.00034 2.61347 R16 2.07814 -0.00005 0.00000 -0.00011 -0.00011 2.07803 R17 2.07935 -0.00013 0.00000 -0.00023 -0.00023 2.07912 R18 2.07935 -0.00012 0.00000 -0.00024 -0.00023 2.07912 R19 2.07814 -0.00005 0.00000 -0.00011 -0.00011 2.07803 A1 2.09429 0.00000 0.00000 0.00016 0.00016 2.09445 A2 2.11637 0.00002 0.00000 -0.00044 -0.00044 2.11593 A3 1.73331 0.00004 0.00000 0.00039 0.00039 1.73371 A4 2.00255 0.00002 0.00000 0.00012 0.00013 2.00268 A5 1.77587 -0.00006 0.00000 -0.00262 -0.00262 1.77325 A6 2.08813 0.00005 0.00000 0.00012 0.00012 2.08826 A7 2.11598 -0.00009 0.00000 -0.00099 -0.00105 2.11493 A8 2.06578 0.00004 0.00000 0.00057 0.00062 2.06640 A9 1.40314 0.00005 0.00000 -0.00255 -0.00255 1.40058 A10 2.11598 -0.00010 0.00000 -0.00098 -0.00105 2.11493 A11 2.06578 0.00004 0.00000 0.00058 0.00062 2.06640 A12 2.08813 0.00005 0.00000 0.00011 0.00012 2.08826 A13 2.09429 0.00001 0.00000 0.00018 0.00016 2.09445 A14 2.11637 0.00003 0.00000 -0.00022 -0.00044 2.11593 A15 1.73331 0.00004 0.00000 0.00049 0.00039 1.73371 A16 2.00255 0.00002 0.00000 0.00004 0.00013 2.00268 A17 1.77587 -0.00008 0.00000 -0.00247 -0.00262 1.77325 A18 1.91901 0.00003 0.00000 -0.00027 -0.00026 1.91875 A19 1.58462 -0.00003 0.00000 0.00176 0.00176 1.58638 A20 1.57524 -0.00006 0.00000 -0.00142 -0.00142 1.57382 A21 1.72207 0.00001 0.00000 -0.00066 -0.00058 1.72150 A22 2.05592 -0.00004 0.00000 0.00163 0.00162 2.05754 A23 2.09468 0.00004 0.00000 -0.00022 -0.00037 2.09431 A24 2.09467 -0.00004 0.00000 -0.00035 -0.00021 2.09446 A25 2.01122 0.00003 0.00000 0.00061 0.00061 2.01182 A26 1.91901 0.00004 0.00000 -0.00016 -0.00026 1.91875 A27 1.57524 -0.00007 0.00000 -0.00146 -0.00142 1.57382 A28 1.58462 -0.00003 0.00000 0.00151 0.00176 1.58638 A29 1.72207 0.00001 0.00000 -0.00032 -0.00058 1.72150 A30 1.28849 -0.00006 0.00000 -0.00149 -0.00113 1.28736 A31 2.05592 -0.00004 0.00000 0.00141 0.00162 2.05754 A32 2.09467 -0.00003 0.00000 -0.00036 -0.00021 2.09446 A33 2.09468 0.00004 0.00000 -0.00021 -0.00037 2.09431 A34 2.01122 0.00003 0.00000 0.00067 0.00061 2.01182 D1 -0.01132 -0.00002 0.00000 -0.00034 -0.00034 -0.01166 D2 2.95294 -0.00007 0.00000 -0.00223 -0.00227 2.95066 D3 2.71651 0.00008 0.00000 -0.00073 -0.00073 2.71578 D4 -0.60242 0.00003 0.00000 -0.00262 -0.00266 -0.60509 D5 -1.92150 0.00003 0.00000 0.00252 0.00252 -1.91898 D6 1.04276 -0.00002 0.00000 0.00063 0.00059 1.04334 D7 2.14047 -0.00002 0.00000 0.00226 0.00226 2.14273 D8 -1.39459 0.00007 0.00000 0.00190 0.00190 -1.39269 D9 -0.90388 -0.00007 0.00000 -0.00128 -0.00112 -0.90500 D10 1.23410 -0.00004 0.00000 -0.00082 -0.00082 1.23328 D11 -3.03775 -0.00001 0.00000 -0.00022 -0.00022 -3.03797 D12 -3.05887 -0.00006 0.00000 -0.00072 -0.00056 -3.05943 D13 -0.92089 -0.00003 0.00000 -0.00026 -0.00026 -0.92115 D14 1.09044 0.00000 0.00000 0.00034 0.00034 1.09078 D15 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D16 -2.96646 0.00005 0.00000 0.00175 0.00196 -2.96451 D17 2.96646 -0.00006 0.00000 -0.00204 -0.00196 2.96451 D18 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D19 2.16851 -0.00002 0.00000 -0.00068 -0.00067 2.16784 D20 -2.95294 0.00010 0.00000 0.00232 0.00227 -2.95066 D21 0.60242 -0.00006 0.00000 0.00232 0.00266 0.60509 D22 -1.04276 0.00003 0.00000 -0.00029 -0.00059 -1.04334 D23 0.01132 0.00004 0.00000 0.00046 0.00034 0.01166 D24 -2.71651 -0.00011 0.00000 0.00046 0.00073 -2.71578 D25 1.92150 -0.00003 0.00000 -0.00215 -0.00252 1.91898 D26 0.90388 0.00007 0.00000 0.00073 0.00112 0.90500 D27 3.03775 0.00001 0.00000 -0.00034 0.00022 3.03797 D28 -1.23410 0.00004 0.00000 0.00033 0.00082 -1.23328 D29 3.05887 0.00006 0.00000 0.00026 0.00056 3.05943 D30 -1.09044 0.00000 0.00000 -0.00080 -0.00034 -1.09078 D31 0.92089 0.00003 0.00000 -0.00014 0.00026 0.92115 D32 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D33 -0.45652 0.00002 0.00000 0.00052 0.00044 -0.45608 D34 -1.78766 0.00008 0.00000 0.00243 0.00207 -1.78560 D35 1.79949 0.00000 0.00000 0.00199 0.00185 1.80134 D36 0.45652 -0.00002 0.00000 -0.00017 -0.00044 0.45608 D37 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 D38 -1.33115 0.00006 0.00000 0.00196 0.00163 -1.32952 D39 2.25600 -0.00002 0.00000 0.00152 0.00142 2.25742 D40 -1.79949 0.00000 0.00000 -0.00162 -0.00185 -1.80134 D41 -2.25600 0.00001 0.00000 -0.00140 -0.00142 -2.25742 D42 2.69604 0.00008 0.00000 0.00051 0.00021 2.69625 D43 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D44 1.78766 -0.00007 0.00000 -0.00185 -0.00207 1.78560 D45 1.33115 -0.00005 0.00000 -0.00162 -0.00163 1.32952 D46 0.00000 0.00001 0.00000 0.00028 0.00000 0.00000 D47 -2.69604 -0.00007 0.00000 -0.00015 -0.00021 -2.69625 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006273 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-5.085119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513657 0.385154 1.414112 2 6 0 0.281462 1.260066 0.698782 3 1 0 -0.370894 0.273727 2.497971 4 1 0 -1.507866 0.087260 1.047276 5 1 0 1.049515 1.851315 1.222776 6 6 0 0.281462 1.260066 -0.698782 7 6 0 -0.513657 0.385154 -1.414112 8 1 0 1.049515 1.851315 -1.222776 9 1 0 -0.370894 0.273727 -2.497971 10 1 0 -1.507866 0.087260 -1.047276 11 6 0 0.259345 -1.451029 0.691495 12 6 0 0.259345 -1.451029 -0.691495 13 1 0 1.198321 -1.291858 1.241234 14 1 0 -0.519818 -1.999394 1.241665 15 1 0 -0.519818 -1.999394 -1.241665 16 1 0 1.198321 -1.291858 -1.241234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381803 0.000000 3 H 1.098885 2.153024 0.000000 4 H 1.100800 2.167630 1.852563 0.000000 5 H 2.151684 1.101839 2.476382 3.111734 0.000000 6 C 2.421158 1.397565 3.408470 2.761501 2.152177 7 C 2.828223 2.421158 3.916272 2.671258 3.397986 8 H 3.397986 2.152177 4.283726 3.847756 2.445552 9 H 3.916272 3.408470 4.995942 3.727767 4.283726 10 H 2.671258 2.761501 3.727767 2.094552 3.847756 11 C 2.119263 2.711196 2.575916 2.369799 3.436875 12 C 2.898738 3.046867 3.680310 2.917652 3.897984 13 H 2.402733 2.765357 2.548114 3.043523 3.146748 14 H 2.390783 3.400125 2.601454 2.316926 4.158260 15 H 3.569210 3.877044 4.378828 3.251094 4.833657 16 H 3.576884 3.334158 4.346855 3.802984 3.996627 6 7 8 9 10 6 C 0.000000 7 C 1.381803 0.000000 8 H 1.101839 2.151684 0.000000 9 H 2.153024 1.098885 2.476382 0.000000 10 H 2.167630 1.100800 3.111734 1.852563 0.000000 11 C 3.046867 2.898738 3.897984 3.680310 2.917652 12 C 2.711196 2.119263 3.436875 2.575916 2.369799 13 H 3.334158 3.576884 3.996627 4.346855 3.802984 14 H 3.877044 3.569210 4.833657 4.378828 3.251094 15 H 3.400125 2.390783 4.158260 2.601454 2.316926 16 H 2.765357 2.402733 3.146748 2.548114 3.043523 11 12 13 14 15 11 C 0.000000 12 C 1.382991 0.000000 13 H 1.099647 2.154635 0.000000 14 H 1.100221 2.155205 1.858120 0.000000 15 H 2.155205 1.100221 3.101193 2.483331 0.000000 16 H 2.154635 1.099647 2.482468 3.101193 1.858120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517280 -0.377199 1.414112 2 6 0 -0.270675 -1.258568 0.698782 3 1 0 0.373613 -0.266941 2.497971 4 1 0 1.509026 -0.071204 1.047276 5 1 0 -1.033879 -1.856063 1.222776 6 6 0 -0.270675 -1.258568 -0.698782 7 6 0 0.517280 -0.377199 -1.414112 8 1 0 -1.033879 -1.856063 -1.222776 9 1 0 0.373613 -0.266941 -2.497971 10 1 0 1.509026 -0.071204 -1.047276 11 6 0 -0.270675 1.452617 0.691495 12 6 0 -0.270675 1.452617 -0.691495 13 1 0 -1.208322 1.285791 1.241234 14 1 0 0.503989 2.007320 1.241665 15 1 0 0.503989 2.007320 -1.241665 16 1 0 -1.208322 1.285791 -1.241234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763912 3.8582917 2.4543342 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991292432 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_ts_berny.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') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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= 18 J= 16 Cut=1.00D-07 Err=2.88D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111654870849 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0052 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 -0.000038096 -0.000108655 0.000050275 2 6 0.000071227 0.000069857 -0.000166722 3 1 -0.000012600 0.000019791 0.000008858 4 1 0.000038904 -0.000046002 0.000004197 5 1 0.000002552 -0.000000347 -0.000008069 6 6 0.000071227 0.000069857 0.000166722 7 6 -0.000038096 -0.000108655 -0.000050275 8 1 0.000002552 -0.000000347 0.000008069 9 1 -0.000012600 0.000019791 -0.000008858 10 1 0.000038904 -0.000046002 -0.000004197 11 6 -0.000040935 0.000031741 -0.000026977 12 6 -0.000040935 0.000031741 0.000026977 13 1 -0.000011738 0.000026212 0.000006838 14 1 -0.000009315 0.000007404 -0.000022364 15 1 -0.000009315 0.000007404 0.000022364 16 1 -0.000011738 0.000026212 -0.000006838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166722 RMS 0.000051156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119652 RMS 0.000023483 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08366 0.00178 0.00779 0.00965 0.01427 Eigenvalues --- 0.01541 0.01566 0.01638 0.01909 0.02055 Eigenvalues --- 0.02214 0.02482 0.02725 0.03017 0.03386 Eigenvalues --- 0.03919 0.04786 0.04828 0.05361 0.06109 Eigenvalues --- 0.06548 0.07028 0.07578 0.09409 0.09964 Eigenvalues --- 0.11626 0.11688 0.14519 0.29134 0.30402 Eigenvalues --- 0.33286 0.34776 0.35226 0.36007 0.36397 Eigenvalues --- 0.36473 0.36558 0.37310 0.47331 0.64987 Eigenvalues --- 0.65672 0.74197 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.53371 -0.50310 0.22840 0.20823 -0.19725 D3 A9 D47 D42 R15 1 -0.17858 -0.17052 0.16280 -0.15785 0.12987 RFO step: Lambda0=4.845447937D-08 Lambda=-3.78980677D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036081 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.02D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00012 0.00000 0.00005 0.00005 2.61128 R2 2.07659 0.00001 0.00000 0.00001 0.00001 2.07660 R3 2.08021 0.00000 0.00000 -0.00005 -0.00005 2.08017 R4 4.00483 -0.00004 0.00000 0.00003 0.00003 4.00485 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R6 2.64102 -0.00011 0.00000 -0.00014 -0.00009 2.64092 R7 4.47827 -0.00003 0.00000 -0.00123 -0.00123 4.47704 R8 4.37836 -0.00002 0.00000 -0.00111 -0.00111 4.37725 R9 2.61123 0.00012 0.00000 0.00004 0.00005 2.61128 R10 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R11 2.07659 0.00001 0.00000 0.00001 0.00001 2.07660 R12 2.08021 0.00000 0.00000 -0.00006 -0.00005 2.08017 R13 4.00483 -0.00003 0.00000 0.00018 0.00003 4.00485 R14 4.47827 -0.00005 0.00000 -0.00187 -0.00123 4.47704 R15 2.61347 -0.00004 0.00000 -0.00019 -0.00003 2.61345 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07802 R17 2.07912 0.00000 0.00000 0.00001 0.00001 2.07912 R18 2.07912 -0.00001 0.00000 0.00000 0.00001 2.07912 R19 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07802 A1 2.09445 0.00000 0.00000 -0.00008 -0.00008 2.09437 A2 2.11593 0.00000 0.00000 0.00013 0.00013 2.11606 A3 1.73371 -0.00001 0.00000 0.00016 0.00016 1.73386 A4 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A5 1.77325 0.00001 0.00000 0.00042 0.00042 1.77367 A6 2.08826 0.00001 0.00000 -0.00005 -0.00005 2.08821 A7 2.11493 0.00000 0.00000 0.00012 0.00007 2.11500 A8 2.06640 -0.00001 0.00000 -0.00006 -0.00002 2.06638 A9 1.40058 0.00000 0.00000 0.00067 0.00067 1.40125 A10 2.11493 0.00000 0.00000 0.00014 0.00007 2.11500 A11 2.06640 -0.00001 0.00000 -0.00006 -0.00002 2.06638 A12 2.08826 0.00001 0.00000 -0.00006 -0.00005 2.08821 A13 2.09445 0.00000 0.00000 -0.00008 -0.00008 2.09437 A14 2.11593 0.00001 0.00000 0.00023 0.00013 2.11606 A15 1.73371 -0.00001 0.00000 0.00020 0.00016 1.73386 A16 2.00268 -0.00001 0.00000 -0.00003 -0.00003 2.00265 A17 1.77325 0.00002 0.00000 0.00056 0.00042 1.77367 A18 1.91875 0.00001 0.00000 0.00003 0.00004 1.91879 A19 1.58638 -0.00002 0.00000 -0.00032 -0.00032 1.58606 A20 1.57382 0.00001 0.00000 0.00017 0.00017 1.57398 A21 1.72150 0.00000 0.00000 0.00000 0.00007 1.72157 A22 2.05754 -0.00001 0.00000 -0.00022 -0.00022 2.05732 A23 2.09431 0.00001 0.00000 0.00022 0.00009 2.09440 A24 2.09446 -0.00001 0.00000 -0.00021 -0.00008 2.09437 A25 2.01182 0.00000 0.00000 0.00004 0.00004 2.01187 A26 1.91875 0.00001 0.00000 0.00013 0.00004 1.91879 A27 1.57382 0.00000 0.00000 0.00017 0.00017 1.57398 A28 1.58638 -0.00002 0.00000 -0.00053 -0.00032 1.58606 A29 1.72150 0.00001 0.00000 0.00027 0.00007 1.72157 A30 1.28736 -0.00001 0.00000 -0.00023 -0.00001 1.28735 A31 2.05754 -0.00002 0.00000 -0.00041 -0.00022 2.05732 A32 2.09446 -0.00002 0.00000 -0.00023 -0.00008 2.09437 A33 2.09431 0.00001 0.00000 0.00024 0.00009 2.09440 A34 2.01182 0.00001 0.00000 0.00009 0.00004 2.01187 D1 -0.01166 0.00001 0.00000 0.00030 0.00030 -0.01135 D2 2.95066 0.00001 0.00000 0.00039 0.00037 2.95104 D3 2.71578 0.00000 0.00000 0.00038 0.00038 2.71615 D4 -0.60509 0.00001 0.00000 0.00047 0.00045 -0.60464 D5 -1.91898 0.00000 0.00000 -0.00028 -0.00028 -1.91926 D6 1.04334 0.00000 0.00000 -0.00019 -0.00021 1.04313 D7 2.14273 -0.00001 0.00000 -0.00023 -0.00023 2.14251 D8 -1.39269 -0.00001 0.00000 -0.00017 -0.00017 -1.39286 D9 -0.90500 0.00000 0.00000 0.00006 0.00020 -0.90480 D10 1.23328 0.00000 0.00000 0.00016 0.00016 1.23344 D11 -3.03797 0.00000 0.00000 0.00021 0.00021 -3.03776 D12 -3.05943 0.00000 0.00000 -0.00005 0.00008 -3.05935 D13 -0.92115 0.00000 0.00000 0.00005 0.00005 -0.92110 D14 1.09078 0.00000 0.00000 0.00009 0.00009 1.09088 D15 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D16 -2.96451 0.00000 0.00000 -0.00019 -0.00007 -2.96457 D17 2.96451 0.00000 0.00000 0.00003 0.00007 2.96457 D18 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D19 2.16784 0.00001 0.00000 0.00026 0.00026 2.16810 D20 -2.95066 -0.00001 0.00000 -0.00036 -0.00037 -2.95104 D21 0.60509 -0.00001 0.00000 -0.00068 -0.00045 0.60464 D22 -1.04334 0.00001 0.00000 0.00043 0.00021 -1.04313 D23 0.01166 -0.00001 0.00000 -0.00023 -0.00030 0.01135 D24 -2.71578 -0.00001 0.00000 -0.00055 -0.00038 -2.71615 D25 1.91898 0.00001 0.00000 0.00056 0.00028 1.91926 D26 0.90500 0.00000 0.00000 -0.00053 -0.00020 0.90480 D27 3.03797 -0.00001 0.00000 -0.00068 -0.00021 3.03776 D28 -1.23328 0.00000 0.00000 -0.00059 -0.00016 -1.23344 D29 3.05943 0.00000 0.00000 -0.00035 -0.00008 3.05935 D30 -1.09078 -0.00001 0.00000 -0.00051 -0.00009 -1.09088 D31 0.92115 0.00000 0.00000 -0.00041 -0.00005 0.92110 D32 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D33 -0.45608 -0.00001 0.00000 -0.00005 -0.00016 -0.45624 D34 -1.78560 -0.00001 0.00000 0.00007 -0.00019 -1.78579 D35 1.80134 -0.00001 0.00000 -0.00021 -0.00033 1.80101 D36 0.45608 0.00000 0.00000 0.00038 0.00016 0.45624 D37 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D38 -1.32952 0.00000 0.00000 0.00020 -0.00003 -1.32954 D39 2.25742 -0.00001 0.00000 -0.00007 -0.00017 2.25725 D40 -1.80134 0.00001 0.00000 0.00053 0.00033 -1.80101 D41 -2.25742 0.00000 0.00000 0.00022 0.00017 -2.25725 D42 2.69625 0.00001 0.00000 0.00035 0.00014 2.69639 D43 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D44 1.78560 0.00001 0.00000 0.00038 0.00019 1.78579 D45 1.32952 0.00000 0.00000 0.00007 0.00003 1.32954 D46 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D47 -2.69625 0.00000 0.00000 -0.00008 -0.00014 -2.69639 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.454711D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3976 -DE/DX = -0.0001 ! ! R7 R(4,11) 2.3698 -DE/DX = 0.0 ! ! R8 R(4,14) 2.3169 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3818 -DE/DX = 0.0001 ! ! R10 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1193 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3698 -DE/DX = 0.0 ! ! R15 R(11,12) 1.383 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R17 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0031 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.234 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7452 -DE/DX = 0.0 ! ! A5 A(3,1,11) 101.5996 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.6484 -DE/DX = 0.0 ! ! A7 A(1,2,6) 121.1766 -DE/DX = 0.0 ! ! A8 A(5,2,6) 118.396 -DE/DX = 0.0 ! ! A9 A(1,4,14) 80.2475 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.1766 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.396 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6484 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0031 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.234 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.3341 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7452 -DE/DX = 0.0 ! ! A17 A(9,7,12) 101.5996 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.9363 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.8928 -DE/DX = 0.0 ! ! A20 A(1,11,14) 90.173 -DE/DX = 0.0 ! ! A21 A(4,11,12) 98.6345 -DE/DX = 0.0 ! ! A22 A(4,11,13) 117.8884 -DE/DX = 0.0 ! ! A23 A(12,11,13) 119.9949 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.0036 -DE/DX = 0.0 ! ! A25 A(13,11,14) 115.269 -DE/DX = 0.0 ! ! A26 A(7,12,11) 109.9363 -DE/DX = 0.0 ! ! A27 A(7,12,15) 90.173 -DE/DX = 0.0 ! ! A28 A(7,12,16) 90.8928 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6345 -DE/DX = 0.0 ! ! A30 A(10,12,15) 73.7604 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.8884 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0036 -DE/DX = 0.0 ! ! A33 A(11,12,16) 119.9949 -DE/DX = 0.0 ! ! A34 A(15,12,16) 115.269 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.6679 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 169.0606 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 155.6026 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -34.6689 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -109.9494 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 59.7792 -DE/DX = 0.0 ! ! D7 D(2,1,4,14) 122.7695 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) -79.7953 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -51.8526 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 70.6616 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) -174.063 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) -175.2924 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -52.7782 -DE/DX = 0.0 ! ! D14 D(3,1,11,14) 62.4972 -DE/DX = 0.0 ! ! D15 D(1,2,6,7) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,6,8) -169.8537 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 169.8537 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,4,11,14) 124.2079 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -169.0606 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) 34.6689 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) -59.7792 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.6679 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -155.6026 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) 109.9494 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) 51.8526 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) 174.063 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) -70.6616 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) 175.2924 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) -62.4972 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) 52.7782 -DE/DX = 0.0 ! ! D32 D(1,11,12,7) 0.0 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) -26.1314 -DE/DX = 0.0 ! ! D34 D(1,11,12,15) -102.3071 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) 103.2092 -DE/DX = 0.0 ! ! D36 D(4,11,12,7) 26.1314 -DE/DX = 0.0 ! ! D37 D(4,11,12,10) 0.0 -DE/DX = 0.0 ! ! D38 D(4,11,12,15) -76.1757 -DE/DX = 0.0 ! ! D39 D(4,11,12,16) 129.3406 -DE/DX = 0.0 ! ! D40 D(13,11,12,7) -103.2092 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -129.3406 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 154.4837 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 0.0 -DE/DX = 0.0 ! ! D44 D(14,11,12,7) 102.3071 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) 76.1757 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) 0.0 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -154.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513657 0.385154 1.414112 2 6 0 0.281462 1.260066 0.698782 3 1 0 -0.370894 0.273727 2.497971 4 1 0 -1.507866 0.087260 1.047276 5 1 0 1.049515 1.851315 1.222776 6 6 0 0.281462 1.260066 -0.698782 7 6 0 -0.513657 0.385154 -1.414112 8 1 0 1.049515 1.851315 -1.222776 9 1 0 -0.370894 0.273727 -2.497971 10 1 0 -1.507866 0.087260 -1.047276 11 6 0 0.259345 -1.451029 0.691495 12 6 0 0.259345 -1.451029 -0.691495 13 1 0 1.198321 -1.291858 1.241234 14 1 0 -0.519818 -1.999394 1.241665 15 1 0 -0.519818 -1.999394 -1.241665 16 1 0 1.198321 -1.291858 -1.241234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381803 0.000000 3 H 1.098885 2.153024 0.000000 4 H 1.100800 2.167630 1.852563 0.000000 5 H 2.151684 1.101839 2.476382 3.111734 0.000000 6 C 2.421158 1.397565 3.408470 2.761501 2.152177 7 C 2.828223 2.421158 3.916272 2.671258 3.397986 8 H 3.397986 2.152177 4.283726 3.847756 2.445552 9 H 3.916272 3.408470 4.995942 3.727767 4.283726 10 H 2.671258 2.761501 3.727767 2.094552 3.847756 11 C 2.119263 2.711196 2.575916 2.369799 3.436875 12 C 2.898738 3.046867 3.680310 2.917652 3.897984 13 H 2.402733 2.765357 2.548114 3.043523 3.146748 14 H 2.390783 3.400125 2.601454 2.316926 4.158260 15 H 3.569210 3.877044 4.378828 3.251094 4.833657 16 H 3.576884 3.334158 4.346855 3.802984 3.996627 6 7 8 9 10 6 C 0.000000 7 C 1.381803 0.000000 8 H 1.101839 2.151684 0.000000 9 H 2.153024 1.098885 2.476382 0.000000 10 H 2.167630 1.100800 3.111734 1.852563 0.000000 11 C 3.046867 2.898738 3.897984 3.680310 2.917652 12 C 2.711196 2.119263 3.436875 2.575916 2.369799 13 H 3.334158 3.576884 3.996627 4.346855 3.802984 14 H 3.877044 3.569210 4.833657 4.378828 3.251094 15 H 3.400125 2.390783 4.158260 2.601454 2.316926 16 H 2.765357 2.402733 3.146748 2.548114 3.043523 11 12 13 14 15 11 C 0.000000 12 C 1.382991 0.000000 13 H 1.099647 2.154635 0.000000 14 H 1.100221 2.155205 1.858120 0.000000 15 H 2.155205 1.100221 3.101193 2.483331 0.000000 16 H 2.154635 1.099647 2.482468 3.101193 1.858120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517280 -0.377199 1.414112 2 6 0 -0.270675 -1.258568 0.698782 3 1 0 0.373613 -0.266941 2.497971 4 1 0 1.509026 -0.071204 1.047276 5 1 0 -1.033879 -1.856063 1.222776 6 6 0 -0.270675 -1.258568 -0.698782 7 6 0 0.517280 -0.377199 -1.414112 8 1 0 -1.033879 -1.856063 -1.222776 9 1 0 0.373613 -0.266941 -2.497971 10 1 0 1.509026 -0.071204 -1.047276 11 6 0 -0.270675 1.452617 0.691495 12 6 0 -0.270675 1.452617 -0.691495 13 1 0 -1.208322 1.285791 1.241234 14 1 0 0.503989 2.007320 1.241665 15 1 0 0.503989 2.007320 -1.241665 16 1 0 -1.208322 1.285791 -1.241234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763912 3.8582917 2.4543342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.36475 -1.17076 -1.10552 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58396 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46897 -0.45566 -0.43856 -0.42477 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165135 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878536 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212108 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212108 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892041 0.000000 0.000000 0.000000 14 H 0.000000 0.895371 0.000000 0.000000 15 H 0.000000 0.000000 0.895371 0.000000 16 H 0.000000 0.000000 0.000000 0.892041 Mulliken charges: 1 1 C -0.169102 2 C -0.165135 3 H 0.102374 4 H 0.109919 5 H 0.121464 6 C -0.165135 7 C -0.169102 8 H 0.121464 9 H 0.102374 10 H 0.109919 11 C -0.212108 12 C -0.212108 13 H 0.107959 14 H 0.104629 15 H 0.104629 16 H 0.107959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043191 2 C -0.043671 6 C -0.043671 7 C 0.043191 11 C 0.000480 12 C 0.000480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1196 Y= 0.5478 Z= 0.0000 Tot= 0.5607 N-N= 1.421991292432D+02 E-N=-2.403662621654D+02 KE=-2.140082322264D+01 Symmetry A' KE=-1.299010245478D+01 Symmetry A" KE=-8.410720767866D+00 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|JOH13|08-Dec-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.5136566914,0.3851543741,1.41411 1644|C,0.2814622569,1.2600662228,0.6987824788|H,-0.3708942765,0.273727 42,2.4979709428|H,-1.507865843,0.0872597583,1.0472759557|H,1.049515062 ,1.8513152178,1.2227761219|C,0.2814622569,1.2600662228,-0.6987824788|C ,-0.5136566914,0.3851543741,-1.414111644|H,1.049515062,1.8513152178,-1 .2227761219|H,-0.3708942765,0.27372742,-2.4979709428|H,-1.507865843,0. 0872597583,-1.0472759557|C,0.2593452492,-1.4510293335,0.6914952965|C,0 .2593452492,-1.4510293335,-0.6914952965|H,1.1983210605,-1.2918579199,1 .2412338189|H,-0.5198183318,-1.9993937511,1.241665499|H,-0.5198183318, -1.9993937511,-1.241665499|H,1.1983210605,-1.2918579199,-1.2412338189| |Version=EM64W-G09RevD.01|State=1-A'|HF=0.1116549|RMSD=4.893e-009|RMSF =5.116e-005|Dipole=-0.0488003,-0.2151348,0.|PG=CS [X(C6H10)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:32:10 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_ts_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5136566914,0.3851543741,1.414111644 C,0,0.2814622569,1.2600662228,0.6987824788 H,0,-0.3708942765,0.27372742,2.4979709428 H,0,-1.507865843,0.0872597583,1.0472759557 H,0,1.049515062,1.8513152178,1.2227761219 C,0,0.2814622569,1.2600662228,-0.6987824788 C,0,-0.5136566914,0.3851543741,-1.414111644 H,0,1.049515062,1.8513152178,-1.2227761219 H,0,-0.3708942765,0.27372742,-2.4979709428 H,0,-1.507865843,0.0872597583,-1.0472759557 C,0,0.2593452492,-1.4510293335,0.6914952965 C,0,0.2593452492,-1.4510293335,-0.6914952965 H,0,1.1983210605,-1.2918579199,1.2412338189 H,0,-0.5198183318,-1.9993937511,1.241665499 H,0,-0.5198183318,-1.9993937511,-1.241665499 H,0,1.1983210605,-1.2918579199,-1.2412338189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3976 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3698 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.3169 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.1193 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3698 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.383 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0031 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.234 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.3341 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7452 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.5996 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 119.6484 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 121.1766 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 118.396 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 80.2475 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.1766 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.396 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6484 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.0031 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.234 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 99.3341 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7452 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 101.5996 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.9363 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.8928 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 90.173 calculate D2E/DX2 analytically ! ! A21 A(4,11,12) 98.6345 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 117.8884 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 119.9949 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.0036 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 115.269 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 109.9363 calculate D2E/DX2 analytically ! ! A27 A(7,12,15) 90.173 calculate D2E/DX2 analytically ! ! A28 A(7,12,16) 90.8928 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.6345 calculate D2E/DX2 analytically ! ! A30 A(10,12,15) 73.7604 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 117.8884 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.0036 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 119.9949 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 115.269 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.6679 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 169.0606 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 155.6026 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -34.6689 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -109.9494 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 59.7792 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,14) 122.7695 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) -79.7953 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -51.8526 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 70.6616 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -174.063 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,12) -175.2924 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -52.7782 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,14) 62.4972 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,8) -169.8537 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) 169.8537 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,14) 124.2079 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) -169.0606 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) 34.6689 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) -59.7792 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.6679 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -155.6026 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 109.9494 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 51.8526 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) 174.063 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) -70.6616 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) 175.2924 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) -62.4972 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) 52.7782 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) -26.1314 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,15) -102.3071 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) 103.2092 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,7) 26.1314 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,10) 0.0 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,15) -76.1757 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,16) 129.3406 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,7) -103.2092 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -129.3406 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 154.4837 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,7) 102.3071 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) 76.1757 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -154.4837 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513657 0.385154 1.414112 2 6 0 0.281462 1.260066 0.698782 3 1 0 -0.370894 0.273727 2.497971 4 1 0 -1.507866 0.087260 1.047276 5 1 0 1.049515 1.851315 1.222776 6 6 0 0.281462 1.260066 -0.698782 7 6 0 -0.513657 0.385154 -1.414112 8 1 0 1.049515 1.851315 -1.222776 9 1 0 -0.370894 0.273727 -2.497971 10 1 0 -1.507866 0.087260 -1.047276 11 6 0 0.259345 -1.451029 0.691495 12 6 0 0.259345 -1.451029 -0.691495 13 1 0 1.198321 -1.291858 1.241234 14 1 0 -0.519818 -1.999394 1.241665 15 1 0 -0.519818 -1.999394 -1.241665 16 1 0 1.198321 -1.291858 -1.241234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381803 0.000000 3 H 1.098885 2.153024 0.000000 4 H 1.100800 2.167630 1.852563 0.000000 5 H 2.151684 1.101839 2.476382 3.111734 0.000000 6 C 2.421158 1.397565 3.408470 2.761501 2.152177 7 C 2.828223 2.421158 3.916272 2.671258 3.397986 8 H 3.397986 2.152177 4.283726 3.847756 2.445552 9 H 3.916272 3.408470 4.995942 3.727767 4.283726 10 H 2.671258 2.761501 3.727767 2.094552 3.847756 11 C 2.119263 2.711196 2.575916 2.369799 3.436875 12 C 2.898738 3.046867 3.680310 2.917652 3.897984 13 H 2.402733 2.765357 2.548114 3.043523 3.146748 14 H 2.390783 3.400125 2.601454 2.316926 4.158260 15 H 3.569210 3.877044 4.378828 3.251094 4.833657 16 H 3.576884 3.334158 4.346855 3.802984 3.996627 6 7 8 9 10 6 C 0.000000 7 C 1.381803 0.000000 8 H 1.101839 2.151684 0.000000 9 H 2.153024 1.098885 2.476382 0.000000 10 H 2.167630 1.100800 3.111734 1.852563 0.000000 11 C 3.046867 2.898738 3.897984 3.680310 2.917652 12 C 2.711196 2.119263 3.436875 2.575916 2.369799 13 H 3.334158 3.576884 3.996627 4.346855 3.802984 14 H 3.877044 3.569210 4.833657 4.378828 3.251094 15 H 3.400125 2.390783 4.158260 2.601454 2.316926 16 H 2.765357 2.402733 3.146748 2.548114 3.043523 11 12 13 14 15 11 C 0.000000 12 C 1.382991 0.000000 13 H 1.099647 2.154635 0.000000 14 H 1.100221 2.155205 1.858120 0.000000 15 H 2.155205 1.100221 3.101193 2.483331 0.000000 16 H 2.154635 1.099647 2.482468 3.101193 1.858120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517280 -0.377199 1.414112 2 6 0 -0.270675 -1.258568 0.698782 3 1 0 0.373613 -0.266941 2.497971 4 1 0 1.509026 -0.071204 1.047276 5 1 0 -1.033879 -1.856063 1.222776 6 6 0 -0.270675 -1.258568 -0.698782 7 6 0 0.517280 -0.377199 -1.414112 8 1 0 -1.033879 -1.856063 -1.222776 9 1 0 0.373613 -0.266941 -2.497971 10 1 0 1.509026 -0.071204 -1.047276 11 6 0 -0.270675 1.452617 0.691495 12 6 0 -0.270675 1.452617 -0.691495 13 1 0 -1.208322 1.285791 1.241234 14 1 0 0.503989 2.007320 1.241665 15 1 0 0.503989 2.007320 -1.241665 16 1 0 -1.208322 1.285791 -1.241234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763912 3.8582917 2.4543342 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991292432 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_ts_berny.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') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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) = 0.111654870849 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878752. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 27 RMS=3.61D-01 Max=3.94D+00 NDo= 27 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=5.79D-02 Max=2.70D-01 NDo= 27 LinEq1: Iter= 2 NonCon= 27 RMS=5.38D-03 Max=3.72D-02 NDo= 27 LinEq1: Iter= 3 NonCon= 27 RMS=7.59D-04 Max=8.39D-03 NDo= 27 LinEq1: Iter= 4 NonCon= 27 RMS=1.47D-04 Max=1.67D-03 NDo= 27 LinEq1: Iter= 5 NonCon= 27 RMS=1.98D-05 Max=9.17D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 27 RMS=2.38D-06 Max=1.06D-05 NDo= 27 LinEq1: Iter= 7 NonCon= 27 RMS=2.17D-07 Max=1.28D-06 NDo= 27 LinEq1: Iter= 8 NonCon= 9 RMS=2.94D-08 Max=2.13D-07 NDo= 27 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.37D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.36475 -1.17076 -1.10552 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58396 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46897 -0.45566 -0.43856 -0.42477 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165135 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878536 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212108 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212108 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892041 0.000000 0.000000 0.000000 14 H 0.000000 0.895371 0.000000 0.000000 15 H 0.000000 0.000000 0.895371 0.000000 16 H 0.000000 0.000000 0.000000 0.892041 Mulliken charges: 1 1 C -0.169102 2 C -0.165135 3 H 0.102374 4 H 0.109919 5 H 0.121464 6 C -0.165135 7 C -0.169102 8 H 0.121464 9 H 0.102374 10 H 0.109919 11 C -0.212108 12 C -0.212108 13 H 0.107959 14 H 0.104629 15 H 0.104629 16 H 0.107959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043191 2 C -0.043671 6 C -0.043671 7 C 0.043191 11 C 0.000480 12 C 0.000480 APT charges: 1 1 C -0.032720 2 C -0.168951 3 H 0.067279 4 H 0.044889 5 H 0.101526 6 C -0.168951 7 C -0.032720 8 H 0.101526 9 H 0.067279 10 H 0.044889 11 C -0.128993 12 C -0.128993 13 H 0.052355 14 H 0.064598 15 H 0.064598 16 H 0.052355 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079447 2 C -0.067425 6 C -0.067425 7 C 0.079447 11 C -0.012041 12 C -0.012041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1196 Y= 0.5478 Z= 0.0000 Tot= 0.5607 N-N= 1.421991292432D+02 E-N=-2.403662621615D+02 KE=-2.140082322378D+01 Symmetry A' KE=-1.299010245541D+01 Symmetry A" KE=-8.410720768367D+00 Exact polarizability: 40.832 8.045 66.979 0.000 0.000 74.353 Approx polarizability: 28.191 6.940 55.534 0.000 0.000 63.260 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 --- -956.4553 -2.8151 -0.0402 -0.0030 0.0145 4.5652 Low frequencies --- 6.9457 147.5736 246.8089 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2717098 2.2915113 1.4050621 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' A" A" Frequencies -- -956.4553 147.5735 246.8089 Red. masses -- 6.2295 1.9525 4.8611 Frc consts -- 3.3576 0.0251 0.1745 IR Inten -- 5.6031 0.2703 0.3370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.31 -0.09 0.06 0.05 -0.04 -0.09 0.25 -0.16 2 6 -0.04 -0.03 -0.09 0.05 0.01 0.02 -0.05 0.12 -0.08 3 1 -0.05 0.08 -0.05 0.14 0.04 -0.03 -0.06 0.25 -0.15 4 1 0.16 -0.26 0.08 0.01 0.11 -0.12 -0.02 0.07 -0.14 5 1 0.13 -0.11 0.05 0.11 -0.01 0.09 -0.10 0.22 -0.03 6 6 -0.04 -0.03 0.09 -0.05 -0.01 0.02 0.05 -0.12 -0.08 7 6 -0.09 0.31 0.09 -0.06 -0.05 -0.04 0.09 -0.25 -0.16 8 1 0.13 -0.11 -0.05 -0.11 0.01 0.09 0.10 -0.22 -0.03 9 1 -0.05 0.08 0.05 -0.14 -0.04 -0.03 0.06 -0.25 -0.15 10 1 0.16 -0.26 -0.08 -0.01 -0.11 -0.12 0.02 -0.07 -0.14 11 6 0.12 -0.29 0.13 -0.17 -0.06 0.02 0.03 0.03 0.23 12 6 0.12 -0.29 -0.13 0.17 0.06 0.02 -0.03 -0.03 0.23 13 1 -0.09 0.22 -0.06 -0.29 -0.22 -0.23 0.02 0.20 0.27 14 1 -0.09 0.21 -0.06 -0.37 -0.02 0.26 0.03 0.14 0.15 15 1 -0.09 0.21 0.06 0.37 0.02 0.26 -0.03 -0.14 0.15 16 1 -0.09 0.22 0.06 0.29 0.22 -0.23 -0.02 -0.20 0.27 4 5 6 A' A' A" Frequencies -- 272.2750 389.7168 422.1390 Red. masses -- 2.8225 2.8258 2.0635 Frc consts -- 0.1233 0.2529 0.2167 IR Inten -- 0.4650 0.0430 2.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 -0.03 -0.05 -0.01 0.24 -0.05 0.04 0.00 2 6 -0.09 0.17 0.00 0.06 0.10 0.00 0.12 -0.11 -0.03 3 1 0.29 -0.04 -0.01 -0.33 -0.08 0.21 -0.07 -0.09 0.01 4 1 0.15 -0.11 -0.12 0.02 0.01 0.47 -0.12 0.28 0.02 5 1 -0.24 0.37 0.02 -0.04 0.11 -0.12 0.36 -0.38 0.00 6 6 -0.09 0.17 0.00 0.06 0.10 0.00 -0.12 0.11 -0.03 7 6 0.16 -0.03 0.03 -0.05 -0.01 -0.24 0.05 -0.04 0.00 8 1 -0.24 0.37 -0.02 -0.04 0.11 0.12 -0.36 0.38 0.00 9 1 0.29 -0.04 0.01 -0.33 -0.08 -0.21 0.07 0.09 0.01 10 1 0.15 -0.11 0.12 0.02 0.01 -0.47 0.12 -0.28 0.02 11 6 -0.07 -0.13 0.00 0.02 -0.09 0.00 -0.03 0.12 0.02 12 6 -0.07 -0.13 0.00 0.02 -0.09 0.00 0.03 -0.12 0.02 13 1 -0.05 -0.25 0.00 0.00 -0.05 -0.01 -0.02 0.20 0.05 14 1 -0.14 -0.04 0.01 0.01 -0.07 -0.01 -0.02 0.17 -0.04 15 1 -0.14 -0.04 -0.01 0.01 -0.07 0.01 0.02 -0.17 -0.04 16 1 -0.05 -0.25 0.00 0.00 -0.05 0.01 0.02 -0.20 0.05 7 8 9 A" A" A' Frequencies -- 505.8905 629.6748 685.3602 Red. masses -- 3.5598 2.0822 1.0990 Frc consts -- 0.5368 0.4864 0.3041 IR Inten -- 0.8474 0.5549 1.3085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.00 0.07 0.02 0.07 0.01 0.00 0.00 2 6 0.09 -0.07 0.02 0.12 0.11 -0.11 0.02 0.01 0.00 3 1 -0.24 0.15 -0.01 -0.31 -0.13 0.05 0.05 0.00 0.00 4 1 0.02 0.02 0.18 0.19 0.09 0.48 0.01 -0.01 -0.03 5 1 0.26 -0.25 0.07 0.06 0.24 -0.03 0.00 0.03 0.00 6 6 -0.09 0.07 0.02 -0.12 -0.11 -0.11 0.02 0.01 0.00 7 6 0.08 -0.12 0.00 -0.07 -0.02 0.07 0.01 0.00 0.00 8 1 -0.26 0.25 0.07 -0.06 -0.24 -0.03 0.00 0.03 0.00 9 1 0.24 -0.15 -0.01 0.31 0.13 0.05 0.05 0.00 0.00 10 1 -0.02 -0.02 0.18 -0.19 -0.09 0.48 0.01 -0.01 0.03 11 6 0.11 -0.26 -0.04 -0.01 0.01 0.00 -0.05 -0.02 0.00 12 6 -0.11 0.26 -0.04 0.01 -0.01 0.00 -0.05 -0.02 0.00 13 1 0.11 -0.24 -0.02 0.00 -0.03 -0.01 -0.07 0.48 0.11 14 1 0.12 -0.24 -0.03 -0.03 0.03 0.01 0.29 -0.38 -0.11 15 1 -0.12 0.24 -0.03 0.03 -0.03 0.01 0.29 -0.38 0.11 16 1 -0.11 0.24 -0.02 0.00 0.03 -0.01 -0.07 0.48 -0.11 10 11 12 A' A" A' Frequencies -- 729.5246 816.6835 876.3426 Red. masses -- 1.1438 1.2522 1.0229 Frc consts -- 0.3587 0.4921 0.4628 IR Inten -- 20.2349 0.3667 0.3623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.04 -0.05 0.00 0.03 -0.07 0.02 0.00 0.01 0.00 3 1 -0.31 0.34 -0.11 -0.30 0.44 -0.13 0.02 -0.01 0.00 4 1 0.15 -0.25 0.14 0.18 -0.35 0.12 0.01 -0.03 -0.01 5 1 -0.26 0.31 -0.03 -0.07 0.04 0.01 0.03 -0.03 0.00 6 6 0.04 -0.05 0.00 -0.03 0.07 0.02 0.00 0.01 0.00 7 6 0.02 0.00 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.26 0.31 0.03 0.07 -0.04 0.01 0.03 -0.03 0.00 9 1 -0.31 0.34 0.11 0.30 -0.44 -0.13 0.02 -0.01 0.00 10 1 0.15 -0.25 -0.14 -0.18 0.35 0.12 0.01 -0.03 0.01 11 6 -0.02 0.02 0.00 -0.02 0.03 0.01 0.02 0.01 0.00 12 6 -0.02 0.02 0.00 0.02 -0.03 0.01 0.02 0.01 0.00 13 1 -0.02 0.00 -0.01 -0.04 0.04 -0.02 -0.26 0.09 -0.42 14 1 -0.02 -0.01 0.02 -0.04 0.04 0.03 -0.13 -0.23 0.42 15 1 -0.02 -0.01 -0.02 0.04 -0.04 0.03 -0.13 -0.23 -0.42 16 1 -0.02 0.00 0.01 0.04 -0.04 -0.02 -0.26 0.09 0.42 13 14 15 A' A' A" Frequencies -- 915.9336 923.1652 938.3007 Red. masses -- 1.2176 1.1497 1.0718 Frc consts -- 0.6018 0.5773 0.5560 IR Inten -- 2.6432 28.8862 0.9565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.03 -0.02 0.01 0.01 0.00 0.00 2 6 0.02 0.01 0.03 -0.05 0.05 0.01 0.01 0.01 0.00 3 1 -0.02 0.31 -0.05 -0.13 0.38 -0.05 0.03 -0.01 0.01 4 1 -0.20 0.34 -0.20 0.09 -0.24 0.00 0.03 -0.05 0.00 5 1 -0.07 0.08 -0.02 0.32 -0.37 0.05 0.03 0.01 0.02 6 6 0.02 0.01 -0.03 -0.05 0.05 -0.01 -0.01 -0.01 0.00 7 6 -0.05 0.03 0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 8 1 -0.07 0.08 0.02 0.32 -0.37 -0.05 -0.03 -0.01 0.02 9 1 -0.02 0.31 0.05 -0.13 0.38 0.05 -0.03 0.01 0.01 10 1 -0.20 0.34 0.20 0.09 -0.24 0.00 -0.03 0.05 0.00 11 6 0.03 -0.05 -0.04 -0.01 0.00 -0.01 -0.05 -0.02 0.00 12 6 0.03 -0.05 0.04 -0.01 0.00 0.01 0.05 0.02 0.00 13 1 0.09 -0.27 0.00 0.04 -0.09 0.04 -0.15 0.49 -0.04 14 1 0.14 -0.28 0.05 0.05 -0.09 -0.01 0.23 -0.42 0.03 15 1 0.14 -0.28 -0.05 0.05 -0.09 0.01 -0.23 0.42 0.03 16 1 0.09 -0.27 0.00 0.04 -0.09 -0.04 0.15 -0.49 -0.04 16 17 18 A" A' A" Frequencies -- 984.3167 992.5415 1046.2975 Red. masses -- 1.4581 1.2844 1.0832 Frc consts -- 0.8323 0.7455 0.6987 IR Inten -- 4.6538 2.5010 1.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.04 0.01 0.09 0.01 -0.03 0.00 2 6 -0.08 0.11 -0.02 0.02 -0.03 0.03 0.00 0.01 0.00 3 1 -0.06 0.15 -0.02 0.41 0.27 0.11 -0.16 0.27 -0.06 4 1 0.07 -0.17 0.02 -0.06 -0.29 -0.29 -0.15 0.36 -0.10 5 1 0.43 -0.48 0.05 -0.12 0.02 -0.13 -0.01 0.04 0.02 6 6 0.08 -0.11 -0.02 0.02 -0.03 -0.03 0.00 -0.01 0.00 7 6 -0.02 0.02 0.01 -0.04 0.01 -0.09 -0.01 0.03 0.00 8 1 -0.43 0.48 0.05 -0.12 0.02 0.13 0.01 -0.04 0.02 9 1 0.06 -0.15 -0.02 0.41 0.27 -0.11 0.16 -0.27 -0.06 10 1 -0.07 0.17 0.02 -0.06 -0.29 0.29 0.15 -0.36 -0.10 11 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.04 0.00 13 1 0.00 -0.04 0.00 -0.03 0.07 -0.01 0.11 -0.26 0.12 14 1 0.00 -0.01 0.02 -0.06 0.12 -0.03 0.18 -0.32 0.07 15 1 0.00 0.01 0.02 -0.06 0.12 0.03 -0.18 0.32 0.07 16 1 0.00 0.04 0.00 -0.03 0.07 0.01 -0.11 0.26 0.12 19 20 21 A" A' A" Frequencies -- 1088.5359 1100.5747 1101.0709 Red. masses -- 1.5747 1.2070 1.3603 Frc consts -- 1.0993 0.8614 0.9717 IR Inten -- 0.1007 35.1242 0.0457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.09 -0.04 0.06 -0.02 -0.02 0.05 -0.06 2 6 0.08 0.02 -0.06 0.02 0.00 -0.01 -0.02 -0.02 0.04 3 1 0.35 0.21 0.11 0.13 -0.26 0.04 -0.01 -0.38 0.00 4 1 -0.02 -0.37 -0.22 0.11 -0.34 0.05 0.15 -0.24 0.19 5 1 -0.02 0.01 -0.21 -0.01 0.01 -0.05 0.04 0.00 0.14 6 6 -0.08 -0.02 -0.06 0.02 0.00 0.01 0.02 0.02 0.04 7 6 0.05 -0.04 0.09 -0.04 0.06 0.02 0.02 -0.05 -0.06 8 1 0.02 -0.01 -0.21 -0.01 0.01 0.05 -0.04 0.00 0.14 9 1 -0.35 -0.21 0.11 0.13 -0.26 -0.04 0.01 0.38 0.00 10 1 0.02 0.37 -0.22 0.11 -0.34 -0.05 -0.15 0.24 0.19 11 6 -0.01 0.04 -0.01 -0.02 0.04 0.00 -0.03 0.08 -0.01 12 6 0.01 -0.04 -0.01 -0.02 0.04 0.00 0.03 -0.08 -0.01 13 1 0.05 -0.20 0.01 0.12 -0.35 0.11 0.08 -0.30 0.04 14 1 0.06 -0.12 0.04 0.16 -0.31 0.09 0.14 -0.27 0.10 15 1 -0.06 0.12 0.04 0.16 -0.31 -0.09 -0.14 0.27 0.10 16 1 -0.05 0.20 0.01 0.12 -0.35 -0.11 -0.08 0.30 0.04 22 23 24 A" A' A" Frequencies -- 1170.6260 1208.2858 1268.0148 Red. masses -- 1.4781 1.1965 1.1693 Frc consts -- 1.1934 1.0292 1.1077 IR Inten -- 0.0800 0.2405 0.4082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 0.05 -0.06 -0.05 0.00 2 6 0.00 0.00 0.00 -0.03 -0.05 0.05 0.02 0.01 -0.04 3 1 -0.02 0.01 0.00 0.11 0.05 0.06 -0.05 0.00 -0.01 4 1 -0.03 0.07 -0.03 0.03 0.01 0.10 -0.10 -0.12 -0.18 5 1 0.00 0.01 0.00 0.16 0.22 0.62 0.22 0.27 0.56 6 6 0.00 0.00 0.00 -0.03 -0.05 -0.05 -0.02 -0.01 -0.04 7 6 0.00 0.01 0.00 0.01 0.02 -0.05 0.06 0.05 0.00 8 1 0.00 -0.01 0.00 0.16 0.22 -0.62 -0.22 -0.27 0.56 9 1 0.02 -0.01 0.00 0.11 0.05 -0.06 0.05 0.00 -0.01 10 1 0.03 -0.07 -0.03 0.03 0.01 -0.10 0.10 0.12 -0.18 11 6 0.14 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.14 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.15 0.02 -0.45 0.01 -0.03 0.01 0.00 0.01 0.00 14 1 -0.10 -0.13 0.47 0.02 -0.04 0.01 -0.02 0.05 -0.02 15 1 0.10 0.13 0.47 0.02 -0.04 -0.01 0.02 -0.05 -0.02 16 1 0.15 -0.02 -0.45 0.01 -0.03 -0.01 0.00 -0.01 0.00 25 26 27 A' A' A" Frequencies -- 1353.6929 1370.9226 1393.0961 Red. masses -- 1.1963 1.2495 1.1026 Frc consts -- 1.2916 1.3837 1.2608 IR Inten -- 0.0213 0.4086 0.7268 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 -0.04 -0.04 0.00 -0.03 -0.02 -0.02 2 6 -0.04 -0.04 0.02 0.05 0.05 -0.05 -0.03 -0.03 -0.03 3 1 0.11 0.11 0.03 -0.22 -0.08 -0.04 0.40 0.22 0.03 4 1 0.06 0.16 0.19 -0.13 -0.15 -0.36 0.09 0.13 0.40 5 1 -0.10 -0.09 -0.13 0.13 0.15 0.18 0.03 0.03 0.13 6 6 -0.04 -0.04 -0.02 0.05 0.05 0.05 0.03 0.03 -0.03 7 6 0.04 0.02 -0.02 -0.04 -0.04 0.00 0.03 0.02 -0.02 8 1 -0.10 -0.09 0.13 0.13 0.15 -0.18 -0.03 -0.03 0.13 9 1 0.11 0.11 -0.03 -0.22 -0.08 0.04 -0.40 -0.22 0.03 10 1 0.06 0.16 -0.19 -0.13 -0.15 0.36 -0.09 -0.13 0.40 11 6 0.00 0.01 0.06 0.01 -0.01 0.02 0.00 0.00 -0.03 12 6 0.00 0.01 -0.06 0.01 -0.01 -0.02 0.00 0.00 -0.03 13 1 0.17 0.07 0.39 0.12 0.11 0.26 0.09 0.07 0.16 14 1 -0.16 -0.09 0.39 -0.17 0.02 0.25 -0.12 -0.02 0.17 15 1 -0.16 -0.09 -0.39 -0.17 0.02 -0.25 0.12 0.02 0.17 16 1 0.17 0.07 -0.39 0.12 0.11 -0.26 -0.09 -0.07 0.16 28 29 30 A" A' A' Frequencies -- 1395.6399 1484.1529 1540.3966 Red. masses -- 1.1157 1.8387 3.7924 Frc consts -- 1.2804 2.3863 5.3018 IR Inten -- 0.2969 0.9718 3.6782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.11 0.08 0.08 0.01 -0.06 0.04 2 6 -0.02 -0.01 -0.01 -0.05 -0.06 0.07 -0.01 -0.01 -0.20 3 1 0.17 0.10 0.01 -0.43 -0.21 0.03 0.09 0.22 0.00 4 1 0.04 0.08 0.17 -0.07 -0.03 -0.42 -0.08 0.19 -0.02 5 1 0.02 0.02 0.06 -0.12 -0.09 -0.07 0.05 0.12 0.05 6 6 0.02 0.01 -0.01 -0.05 -0.06 -0.07 -0.01 -0.01 0.20 7 6 0.01 0.01 -0.01 0.11 0.08 -0.08 0.01 -0.06 -0.04 8 1 -0.02 -0.02 0.06 -0.12 -0.09 0.07 0.05 0.12 -0.05 9 1 -0.17 -0.10 0.01 -0.43 -0.21 -0.03 0.09 0.22 0.00 10 1 -0.04 -0.08 0.17 -0.07 -0.03 0.42 -0.08 0.19 0.02 11 6 0.00 0.01 0.06 -0.01 0.02 0.05 -0.02 0.06 0.28 12 6 0.00 -0.01 0.06 -0.01 0.02 -0.05 -0.02 0.06 -0.28 13 1 -0.21 -0.17 -0.37 -0.04 -0.08 -0.04 -0.17 -0.29 -0.12 14 1 0.27 0.03 -0.36 0.10 -0.05 -0.04 0.33 -0.08 -0.11 15 1 -0.27 -0.03 -0.36 0.10 -0.05 0.04 0.33 -0.08 0.11 16 1 0.21 0.17 -0.37 -0.04 -0.08 0.04 -0.17 -0.29 0.12 31 32 33 A" A' A" Frequencies -- 1689.9493 1720.2931 3144.5825 Red. masses -- 6.6551 8.8657 1.0978 Frc consts -- 11.1983 15.4586 6.3959 IR Inten -- 3.8893 0.0629 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.20 0.19 -0.12 -0.10 -0.15 0.01 0.00 -0.01 2 6 -0.22 -0.23 -0.21 0.12 0.13 0.43 0.00 0.00 0.00 3 1 -0.16 -0.04 0.16 -0.03 -0.08 -0.10 -0.01 0.01 0.09 4 1 0.09 0.07 -0.21 0.01 -0.12 0.18 -0.17 -0.05 0.06 5 1 -0.01 0.05 0.36 0.01 -0.07 0.00 0.06 0.05 -0.04 6 6 0.22 0.23 -0.21 0.12 0.13 -0.43 0.00 0.00 0.00 7 6 -0.20 -0.20 0.19 -0.12 -0.10 0.15 -0.01 0.00 -0.01 8 1 0.01 -0.05 0.36 0.01 -0.07 0.00 -0.06 -0.05 -0.04 9 1 0.16 0.04 0.16 -0.03 -0.08 0.10 0.01 -0.01 0.09 10 1 -0.09 -0.07 -0.21 0.01 -0.12 -0.18 0.17 0.05 0.06 11 6 -0.01 0.01 -0.01 0.01 -0.02 0.31 -0.06 -0.02 0.00 12 6 0.01 -0.01 -0.01 0.01 -0.02 -0.31 0.06 0.02 0.00 13 1 0.01 -0.01 0.01 -0.18 -0.04 -0.03 0.38 0.06 -0.24 14 1 0.02 -0.05 0.02 0.14 0.13 -0.03 0.34 0.25 0.26 15 1 -0.02 0.05 0.02 0.14 0.13 0.03 -0.34 -0.25 0.26 16 1 -0.01 0.01 0.01 -0.18 -0.04 0.03 -0.38 -0.06 -0.24 34 35 36 A' A" A' Frequencies -- 3149.0499 3150.5478 3174.1260 Red. masses -- 1.0937 1.0915 1.1087 Frc consts -- 6.3904 6.3831 6.5810 IR Inten -- 3.0361 0.7818 7.6573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 -0.04 -0.01 0.03 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 3 1 0.02 -0.04 -0.30 0.02 -0.04 -0.28 -0.01 0.01 0.05 4 1 0.52 0.16 -0.18 0.45 0.14 -0.16 -0.01 0.00 0.00 5 1 -0.18 -0.14 0.13 -0.24 -0.19 0.17 0.04 0.04 -0.03 6 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.04 0.04 0.01 0.03 0.00 0.00 0.00 8 1 -0.18 -0.14 -0.13 0.24 0.19 0.17 0.04 0.04 0.03 9 1 0.02 -0.04 0.30 -0.02 0.04 -0.28 -0.01 0.01 -0.05 10 1 0.52 0.16 0.18 -0.45 -0.14 -0.16 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.06 0.03 0.01 12 6 0.00 0.00 0.00 0.02 0.01 0.00 0.06 0.03 -0.01 13 1 -0.02 0.00 0.02 0.12 0.02 -0.08 -0.33 -0.05 0.22 14 1 -0.03 -0.02 -0.03 0.11 0.08 0.09 -0.39 -0.29 -0.30 15 1 -0.03 -0.02 0.03 -0.11 -0.08 0.09 -0.39 -0.29 0.30 16 1 -0.02 0.00 -0.02 -0.12 -0.02 -0.08 -0.33 -0.05 -0.22 37 38 39 A" A' A' Frequencies -- 3174.5742 3183.4447 3187.1874 Red. masses -- 1.0850 1.0857 1.0506 Frc consts -- 6.4422 6.4828 6.2880 IR Inten -- 12.3283 42.2424 18.2832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 -0.03 -0.03 0.02 -0.04 -0.03 0.02 0.00 0.00 0.00 3 1 0.02 -0.03 -0.21 0.00 -0.01 -0.09 0.01 -0.01 -0.07 4 1 0.25 0.08 -0.08 0.22 0.07 -0.07 -0.06 -0.02 0.03 5 1 0.42 0.34 -0.29 0.45 0.35 -0.31 -0.06 -0.05 0.04 6 6 0.03 0.03 0.02 -0.04 -0.03 -0.02 0.00 0.00 0.00 7 6 0.02 0.01 0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 8 1 -0.42 -0.34 -0.29 0.45 0.35 0.31 -0.06 -0.05 -0.04 9 1 -0.02 0.03 -0.21 0.00 -0.01 0.09 0.01 -0.01 0.07 10 1 -0.25 -0.08 -0.08 0.22 0.07 0.07 -0.06 -0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.04 13 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 -0.49 -0.09 0.28 14 1 0.00 0.00 0.00 0.07 0.05 0.05 0.29 0.20 0.18 15 1 0.00 0.00 0.00 0.07 0.05 -0.05 0.29 0.20 -0.18 16 1 -0.02 0.00 -0.01 -0.04 -0.01 -0.02 -0.49 -0.09 -0.28 40 41 42 A" A' A" Frequencies -- 3195.8545 3197.8206 3198.5149 Red. masses -- 1.0518 1.0550 1.0505 Frc consts -- 6.3293 6.3566 6.3318 IR Inten -- 2.2458 4.3420 40.6524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.04 0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 0.05 0.46 -0.09 0.06 0.61 0.05 -0.04 -0.37 4 1 0.25 0.08 -0.11 0.29 0.09 -0.12 -0.21 -0.06 0.09 5 1 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.03 -0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.01 -0.03 -0.02 -0.01 0.04 -0.01 -0.01 0.02 8 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.03 0.02 0.02 9 1 0.07 -0.05 0.46 -0.09 0.06 -0.61 -0.05 0.04 -0.37 10 1 -0.25 -0.08 -0.11 0.29 0.09 0.12 0.21 0.06 0.09 11 6 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.01 0.03 12 6 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.03 13 1 0.29 0.06 -0.16 -0.05 -0.01 0.03 0.34 0.07 -0.19 14 1 -0.21 -0.14 -0.14 0.06 0.04 0.04 -0.27 -0.19 -0.18 15 1 0.21 0.14 -0.14 0.06 0.04 -0.04 0.27 0.19 -0.18 16 1 -0.29 -0.06 -0.16 -0.05 -0.01 -0.03 -0.34 -0.07 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38114 467.75655 735.32821 X -0.03976 0.00000 0.99921 Y 0.99921 0.00000 0.03976 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11779 Rotational constants (GHZ): 4.37639 3.85829 2.45433 1 imaginary frequencies ignored. Zero-point vibrational energy 371820.3 (Joules/Mol) 88.86718 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.33 355.10 391.74 560.71 607.36 (Kelvin) 727.86 905.96 986.08 1049.62 1175.02 1260.86 1317.82 1328.23 1350.00 1416.21 1428.04 1505.39 1566.16 1583.48 1584.19 1684.27 1738.45 1824.39 1947.66 1972.45 2004.35 2008.01 2135.36 2216.28 2431.46 2475.11 4524.35 4530.77 4532.93 4566.85 4567.50 4580.26 4585.65 4598.12 4600.94 4601.94 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147795 Thermal correction to Enthalpy= 0.148740 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259450 Sum of electronic and thermal Enthalpies= 0.260394 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.886 76.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.984 Vibration 1 0.617 1.905 2.703 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207947D-51 -51.682048 -119.002314 Total V=0 0.287059D+14 13.457970 30.988122 Vib (Bot) 0.527725D-64 -64.277592 -148.004625 Vib (Bot) 1 0.137498D+01 0.138295 0.318436 Vib (Bot) 2 0.791970D+00 -0.101291 -0.233232 Vib (Bot) 3 0.708977D+00 -0.149368 -0.343932 Vib (Bot) 4 0.460764D+00 -0.336521 -0.774869 Vib (Bot) 5 0.415271D+00 -0.381669 -0.878824 Vib (Bot) 6 0.323177D+00 -0.490560 -1.129557 Vib (V=0) 0.728495D+01 0.862427 1.985811 Vib (V=0) 1 0.196306D+01 0.292934 0.674507 Vib (V=0) 2 0.143660D+01 0.157335 0.362278 Vib (V=0) 3 0.136755D+01 0.135944 0.313023 Vib (V=0) 4 0.117993D+01 0.071856 0.165454 Vib (V=0) 5 0.114996D+01 0.060683 0.139728 Vib (V=0) 6 0.109535D+01 0.039553 0.091075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134818D+06 5.129746 11.811678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038095 -0.000108657 0.000050275 2 6 0.000071226 0.000069858 -0.000166722 3 1 -0.000012600 0.000019791 0.000008858 4 1 0.000038904 -0.000046002 0.000004198 5 1 0.000002552 -0.000000346 -0.000008069 6 6 0.000071226 0.000069858 0.000166722 7 6 -0.000038095 -0.000108657 -0.000050275 8 1 0.000002552 -0.000000346 0.000008069 9 1 -0.000012600 0.000019791 -0.000008858 10 1 0.000038904 -0.000046002 -0.000004198 11 6 -0.000040935 0.000031741 -0.000026977 12 6 -0.000040935 0.000031741 0.000026977 13 1 -0.000011738 0.000026212 0.000006838 14 1 -0.000009315 0.000007403 -0.000022364 15 1 -0.000009315 0.000007403 0.000022364 16 1 -0.000011738 0.000026212 -0.000006838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166722 RMS 0.000051156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119653 RMS 0.000023483 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08665 0.00167 0.00840 0.00973 0.01112 Eigenvalues --- 0.01391 0.01627 0.01802 0.02042 0.02230 Eigenvalues --- 0.02286 0.02659 0.02754 0.03085 0.03594 Eigenvalues --- 0.04153 0.04625 0.04924 0.05049 0.06213 Eigenvalues --- 0.06731 0.06767 0.07832 0.09544 0.10686 Eigenvalues --- 0.11567 0.11616 0.15000 0.28780 0.29950 Eigenvalues --- 0.33082 0.34666 0.35350 0.36014 0.36208 Eigenvalues --- 0.36281 0.36489 0.37132 0.46253 0.59266 Eigenvalues --- 0.60002 0.71878 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.55907 -0.51442 0.21803 0.19945 -0.17658 A9 D3 R15 D47 R7 1 -0.16419 -0.15959 0.15023 0.13660 -0.13359 Angle between quadratic step and forces= 67.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039020 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.47D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00012 0.00000 0.00011 0.00011 2.61134 R2 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R3 2.08021 0.00000 0.00000 -0.00007 -0.00007 2.08015 R4 4.00483 -0.00004 0.00000 0.00000 0.00000 4.00483 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R6 2.64102 -0.00011 0.00000 -0.00016 -0.00016 2.64085 R7 4.47827 -0.00003 0.00000 -0.00199 -0.00199 4.47628 R8 4.37836 -0.00002 0.00000 -0.00228 -0.00228 4.37608 R9 2.61123 0.00012 0.00000 0.00011 0.00011 2.61134 R10 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R11 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R12 2.08021 0.00000 0.00000 -0.00007 -0.00007 2.08015 R13 4.00483 -0.00003 0.00000 0.00000 0.00000 4.00483 R14 4.47827 -0.00005 0.00000 -0.00199 -0.00199 4.47628 R15 2.61347 -0.00004 0.00000 -0.00015 -0.00015 2.61333 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R17 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R18 2.07912 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R19 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 A1 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A2 2.11593 0.00000 0.00000 0.00022 0.00022 2.11615 A3 1.73371 -0.00001 0.00000 0.00009 0.00009 1.73379 A4 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00265 A5 1.77325 0.00001 0.00000 0.00067 0.00067 1.77392 A6 2.08826 0.00001 0.00000 -0.00006 -0.00006 2.08820 A7 2.11493 0.00000 0.00000 0.00013 0.00013 2.11507 A8 2.06640 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A9 1.40058 0.00000 0.00000 0.00108 0.00108 1.40167 A10 2.11493 0.00000 0.00000 0.00013 0.00013 2.11507 A11 2.06640 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A12 2.08826 0.00001 0.00000 -0.00006 -0.00006 2.08820 A13 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A14 2.11593 0.00001 0.00000 0.00022 0.00022 2.11615 A15 1.73371 -0.00001 0.00000 0.00009 0.00009 1.73379 A16 2.00268 -0.00001 0.00000 -0.00004 -0.00004 2.00265 A17 1.77325 0.00002 0.00000 0.00067 0.00067 1.77392 A18 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A19 1.58638 -0.00002 0.00000 -0.00060 -0.00060 1.58578 A20 1.57382 0.00001 0.00000 0.00006 0.00006 1.57387 A21 1.72150 0.00000 0.00000 0.00011 0.00011 1.72161 A22 2.05754 -0.00001 0.00000 -0.00043 -0.00043 2.05711 A23 2.09431 0.00001 0.00000 0.00025 0.00025 2.09455 A24 2.09446 -0.00001 0.00000 -0.00022 -0.00022 2.09424 A25 2.01182 0.00000 0.00000 0.00017 0.00017 2.01199 A26 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A27 1.57382 0.00000 0.00000 0.00006 0.00006 1.57387 A28 1.58638 -0.00002 0.00000 -0.00060 -0.00060 1.58578 A29 1.72150 0.00001 0.00000 0.00011 0.00011 1.72161 A30 1.28736 -0.00001 0.00000 -0.00025 -0.00025 1.28711 A31 2.05754 -0.00002 0.00000 -0.00043 -0.00043 2.05711 A32 2.09446 -0.00002 0.00000 -0.00022 -0.00022 2.09424 A33 2.09431 0.00001 0.00000 0.00025 0.00025 2.09455 A34 2.01182 0.00001 0.00000 0.00017 0.00017 2.01199 D1 -0.01166 0.00001 0.00000 0.00043 0.00043 -0.01123 D2 2.95066 0.00001 0.00000 0.00059 0.00059 2.95125 D3 2.71578 0.00000 0.00000 0.00074 0.00074 2.71651 D4 -0.60509 0.00001 0.00000 0.00090 0.00090 -0.60419 D5 -1.91898 0.00000 0.00000 -0.00042 -0.00042 -1.91940 D6 1.04334 0.00000 0.00000 -0.00026 -0.00026 1.04308 D7 2.14273 -0.00001 0.00000 -0.00054 -0.00054 2.14219 D8 -1.39269 -0.00001 0.00000 -0.00026 -0.00026 -1.39295 D9 -0.90500 0.00000 0.00000 0.00025 0.00025 -0.90475 D10 1.23328 0.00000 0.00000 0.00028 0.00028 1.23356 D11 -3.03797 0.00000 0.00000 0.00045 0.00045 -3.03753 D12 -3.05943 0.00000 0.00000 0.00007 0.00007 -3.05936 D13 -0.92115 0.00000 0.00000 0.00010 0.00010 -0.92105 D14 1.09078 0.00000 0.00000 0.00027 0.00026 1.09105 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.96451 0.00000 0.00000 -0.00016 -0.00016 -2.96467 D17 2.96451 0.00000 0.00000 0.00016 0.00016 2.96467 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.16784 0.00001 0.00000 0.00043 0.00044 2.16827 D20 -2.95066 -0.00001 0.00000 -0.00059 -0.00059 -2.95125 D21 0.60509 -0.00001 0.00000 -0.00090 -0.00090 0.60419 D22 -1.04334 0.00001 0.00000 0.00026 0.00026 -1.04308 D23 0.01166 -0.00001 0.00000 -0.00043 -0.00043 0.01123 D24 -2.71578 -0.00001 0.00000 -0.00074 -0.00074 -2.71651 D25 1.91898 0.00001 0.00000 0.00042 0.00042 1.91940 D26 0.90500 0.00000 0.00000 -0.00025 -0.00025 0.90475 D27 3.03797 -0.00001 0.00000 -0.00045 -0.00045 3.03753 D28 -1.23328 0.00000 0.00000 -0.00028 -0.00028 -1.23356 D29 3.05943 0.00000 0.00000 -0.00007 -0.00007 3.05936 D30 -1.09078 -0.00001 0.00000 -0.00027 -0.00026 -1.09105 D31 0.92115 0.00000 0.00000 -0.00010 -0.00010 0.92105 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.45608 -0.00001 0.00000 -0.00025 -0.00025 -0.45633 D34 -1.78560 -0.00001 0.00000 -0.00002 -0.00002 -1.78562 D35 1.80134 -0.00001 0.00000 -0.00057 -0.00057 1.80077 D36 0.45608 0.00000 0.00000 0.00025 0.00025 0.45633 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -1.32952 0.00000 0.00000 0.00023 0.00023 -1.32929 D39 2.25742 -0.00001 0.00000 -0.00032 -0.00032 2.25710 D40 -1.80134 0.00001 0.00000 0.00057 0.00057 -1.80077 D41 -2.25742 0.00000 0.00000 0.00032 0.00032 -2.25710 D42 2.69625 0.00001 0.00000 0.00054 0.00054 2.69679 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.78560 0.00001 0.00000 0.00002 0.00002 1.78562 D45 1.32952 0.00000 0.00000 -0.00023 -0.00023 1.32929 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.69625 0.00000 0.00000 -0.00054 -0.00054 -2.69679 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.259380D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3976 -DE/DX = -0.0001 ! ! R7 R(4,11) 2.3698 -DE/DX = 0.0 ! ! R8 R(4,14) 2.3169 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3818 -DE/DX = 0.0001 ! ! R10 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1193 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3698 -DE/DX = 0.0 ! ! R15 R(11,12) 1.383 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R17 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0031 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.234 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7452 -DE/DX = 0.0 ! ! A5 A(3,1,11) 101.5996 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.6484 -DE/DX = 0.0 ! ! A7 A(1,2,6) 121.1766 -DE/DX = 0.0 ! ! A8 A(5,2,6) 118.396 -DE/DX = 0.0 ! ! A9 A(1,4,14) 80.2475 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.1766 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.396 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6484 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0031 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.234 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.3341 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7452 -DE/DX = 0.0 ! ! A17 A(9,7,12) 101.5996 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.9363 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.8928 -DE/DX = 0.0 ! ! A20 A(1,11,14) 90.173 -DE/DX = 0.0 ! ! A21 A(4,11,12) 98.6345 -DE/DX = 0.0 ! ! A22 A(4,11,13) 117.8884 -DE/DX = 0.0 ! ! A23 A(12,11,13) 119.9949 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.0036 -DE/DX = 0.0 ! ! A25 A(13,11,14) 115.269 -DE/DX = 0.0 ! ! A26 A(7,12,11) 109.9363 -DE/DX = 0.0 ! ! A27 A(7,12,15) 90.173 -DE/DX = 0.0 ! ! A28 A(7,12,16) 90.8928 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6345 -DE/DX = 0.0 ! ! A30 A(10,12,15) 73.7604 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.8884 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0036 -DE/DX = 0.0 ! ! A33 A(11,12,16) 119.9949 -DE/DX = 0.0 ! ! A34 A(15,12,16) 115.269 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.6679 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 169.0606 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 155.6026 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -34.6689 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -109.9494 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 59.7792 -DE/DX = 0.0 ! ! D7 D(2,1,4,14) 122.7695 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) -79.7953 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -51.8526 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 70.6616 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) -174.063 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) -175.2924 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -52.7782 -DE/DX = 0.0 ! ! D14 D(3,1,11,14) 62.4972 -DE/DX = 0.0 ! ! D15 D(1,2,6,7) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,6,8) -169.8537 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 169.8537 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,4,11,14) 124.2079 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -169.0606 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) 34.6689 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) -59.7792 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.6679 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -155.6026 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) 109.9494 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) 51.8526 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) 174.063 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) -70.6616 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) 175.2924 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) -62.4972 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) 52.7782 -DE/DX = 0.0 ! ! D32 D(1,11,12,7) 0.0 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) -26.1314 -DE/DX = 0.0 ! ! D34 D(1,11,12,15) -102.3071 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) 103.2092 -DE/DX = 0.0 ! ! D36 D(4,11,12,7) 26.1314 -DE/DX = 0.0 ! ! D37 D(4,11,12,10) 0.0 -DE/DX = 0.0 ! ! D38 D(4,11,12,15) -76.1757 -DE/DX = 0.0 ! ! D39 D(4,11,12,16) 129.3406 -DE/DX = 0.0 ! ! D40 D(13,11,12,7) -103.2092 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -129.3406 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 154.4837 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 0.0 -DE/DX = 0.0 ! ! D44 D(14,11,12,7) 102.3071 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) 76.1757 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) 0.0 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -154.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C6H10|JOH13|08-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.5136566914,0.3851543741,1.414111644|C,0.28146 22569,1.2600662228,0.6987824788|H,-0.3708942765,0.27372742,2.497970942 8|H,-1.507865843,0.0872597583,1.0472759557|H,1.049515062,1.8513152178, 1.2227761219|C,0.2814622569,1.2600662228,-0.6987824788|C,-0.5136566914 ,0.3851543741,-1.414111644|H,1.049515062,1.8513152178,-1.2227761219|H, -0.3708942765,0.27372742,-2.4979709428|H,-1.507865843,0.0872597583,-1. 0472759557|C,0.2593452492,-1.4510293335,0.6914952965|C,0.2593452492,-1 .4510293335,-0.6914952965|H,1.1983210605,-1.2918579199,1.2412338189|H, -0.5198183318,-1.9993937511,1.241665499|H,-0.5198183318,-1.9993937511, 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File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:32:15 2015.