Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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. 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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 09-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------- DielsAlderTS_OPT ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01634 1.59601 -0.71262 H -0.02787 2.50356 -1.27768 C 0.01634 1.59601 0.71262 H -0.02787 2.50356 1.27768 C 0.09055 0.30079 -1.31175 H -0.96825 0.2826 -1.46511 H 0.31202 0.55071 -2.32831 C 0.09055 0.30079 1.31175 H 0.31202 0.55071 2.32831 H -0.96825 0.2826 1.46511 C 0.00491 -1.7142 -0.80295 H -0.86054 -2.1768 -1.22943 H 0.87384 -2.25564 -1.11393 C 0.00491 -1.7142 0.80295 H 0.87384 -2.25564 1.11393 H -0.86054 -2.1768 1.22943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4252 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.429 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.429 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.08 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.08 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.6059 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8767 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.3332 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.7882 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8767 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 114.7882 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 123.3332 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 91.3819 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 101.3834 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 140.6558 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 94.1646 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.731 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 117.8519 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 101.3834 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 91.3819 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 140.6558 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 94.1646 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 117.8519 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.731 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 110.7704 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 112.6854 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 104.1592 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.7978 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 113.4898 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.896 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 104.1592 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 112.6854 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 110.7704 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 106.896 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 113.4898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 108.7978 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -179.5099 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.5099 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -82.0578 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 12.4709 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -171.7417 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 98.4404 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -167.031 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 8.7564 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 167.031 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -98.4404 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -8.7564 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -12.4709 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 82.0578 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 171.7417 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 114.1717 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -123.6833 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -8.1947 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 23.5399 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 145.6849 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -98.8265 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -70.5001 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 51.6449 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 167.1335 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 8.1947 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 123.6833 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -114.1717 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.1335 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -51.6449 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 70.5001 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 98.8265 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -145.6849 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -23.5399 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -119.4937 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 120.5589 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -120.5589 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 119.9473 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 119.4937 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -119.9473 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 0.016342 1.596006 -0.712619 2 1 0 -0.027867 2.503559 -1.277678 3 6 0 0.016342 1.596006 0.712619 4 1 0 -0.027867 2.503559 1.277678 5 6 0 0.090546 0.300790 -1.311751 6 1 0 -0.968250 0.282602 -1.465112 7 1 0 0.312024 0.550707 -2.328309 8 6 0 0.090546 0.300790 1.311751 9 1 0 0.312024 0.550707 2.328309 10 1 0 -0.968250 0.282602 1.465112 11 6 0 0.004911 -1.714200 -0.802947 12 1 0 -0.860542 -2.176802 -1.229435 13 1 0 0.873841 -2.255636 -1.113926 14 6 0 0.004911 -1.714200 0.802947 15 1 0 0.873841 -2.255636 1.113926 16 1 0 -0.860542 -2.176802 1.229435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.425239 2.187897 0.000000 4 H 2.187897 2.555357 1.070000 0.000000 5 C 1.429003 2.206213 2.404406 3.401670 0.000000 6 H 1.805740 2.419112 2.727080 3.652379 1.070000 7 H 1.946928 2.243431 3.229136 4.114888 1.070000 8 C 2.404406 3.401670 1.429003 2.206213 2.623502 9 H 3.229136 4.114888 1.946928 2.243431 3.655345 10 H 2.727080 3.652379 1.805740 2.419112 2.971927 11 C 3.311458 4.244519 3.640678 4.703145 2.080000 12 H 3.907697 4.754099 4.332964 5.374453 2.655147 13 H 3.966295 4.846631 4.348185 5.402110 2.681044 14 C 3.640678 4.703145 3.311458 4.244519 2.922237 15 H 4.348185 5.402110 3.966295 4.846631 3.610093 16 H 4.332964 5.374453 3.907697 4.754099 3.674324 6 7 8 9 10 6 H 0.000000 7 H 1.567192 0.000000 8 C 2.971927 3.655345 0.000000 9 H 4.012608 4.656617 1.070000 0.000000 10 H 2.930225 4.012608 1.070000 1.567192 0.000000 11 C 2.317914 2.747881 2.922237 3.876711 3.174643 12 H 2.473016 3.165713 3.674324 4.633762 3.649774 13 H 3.155833 3.109006 3.610093 4.476626 4.060467 14 C 3.174643 3.876711 2.080000 2.747881 2.317914 15 H 4.060467 4.476626 2.681044 3.109006 3.155833 16 H 3.649774 4.633762 2.655147 3.165713 2.473016 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.740012 0.000000 14 C 1.605895 2.256897 2.173154 0.000000 15 H 2.173154 2.916443 2.227853 1.070000 0.000000 16 H 2.256897 2.458869 2.916443 1.070000 1.740012 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 -0.107602 1.592458 0.712619 2 1 0 -0.115374 2.501055 1.277678 3 6 0 -0.107602 1.592458 -0.712619 4 1 0 -0.115374 2.501055 -1.277678 5 6 0 -0.107602 0.295118 1.311751 6 1 0 0.950501 0.337520 1.465112 7 1 0 -0.343012 0.531958 2.328309 8 6 0 -0.107602 0.295118 -1.311751 9 1 0 -0.343012 0.531958 -2.328309 10 1 0 0.950501 0.337520 -1.465112 11 6 0 0.093144 -1.711675 0.802947 12 1 0 0.983640 -2.124018 1.229435 13 1 0 -0.743395 -2.301924 1.113926 14 6 0 0.093144 -1.711675 -0.802947 15 1 0 -0.743395 -2.301924 -1.113926 16 1 0 0.983640 -2.124018 -1.229435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1386005 2.9333902 1.9435064 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 138.5828675355 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= 4 Cut=1.00D-07 Err=3.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.323931064620 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0153 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=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 27 RMS=3.69D-01 Max=3.57D+00 NDo= 27 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=5.05D-02 Max=2.53D-01 NDo= 27 LinEq1: Iter= 2 NonCon= 27 RMS=6.34D-03 Max=3.61D-02 NDo= 27 LinEq1: Iter= 3 NonCon= 27 RMS=8.28D-04 Max=5.41D-03 NDo= 27 LinEq1: Iter= 4 NonCon= 27 RMS=1.46D-04 Max=1.31D-03 NDo= 27 LinEq1: Iter= 5 NonCon= 27 RMS=1.80D-05 Max=1.22D-04 NDo= 27 LinEq1: Iter= 6 NonCon= 27 RMS=2.60D-06 Max=1.37D-05 NDo= 27 LinEq1: Iter= 7 NonCon= 16 RMS=2.62D-07 Max=1.36D-06 NDo= 27 LinEq1: Iter= 8 NonCon= 3 RMS=3.04D-08 Max=1.56D-07 NDo= 27 LinEq1: Iter= 9 NonCon= 0 RMS=4.25D-09 Max=2.15D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 65.58 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 -- -1.34069 -1.15047 -1.11249 -0.87707 -0.85139 Alpha occ. eigenvalues -- -0.66246 -0.60189 -0.56514 -0.51024 -0.48980 Alpha occ. eigenvalues -- -0.47808 -0.47039 -0.45656 -0.43870 -0.39586 Alpha occ. eigenvalues -- -0.35418 -0.30501 Alpha virt. eigenvalues -- 0.01318 0.03024 0.06388 0.14181 0.15360 Alpha virt. eigenvalues -- 0.16486 0.17123 0.17278 0.17518 0.17749 Alpha virt. eigenvalues -- 0.18356 0.18368 0.18687 0.18810 0.21016 Alpha virt. eigenvalues -- 0.22088 0.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187226 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859981 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187226 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136778 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.956368 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.926860 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136778 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.926860 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.956368 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.106088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909493 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917205 0.000000 0.000000 0.000000 14 C 0.000000 4.106088 0.000000 0.000000 15 H 0.000000 0.000000 0.917205 0.000000 16 H 0.000000 0.000000 0.000000 0.909493 Mulliken charges: 1 1 C -0.187226 2 H 0.140019 3 C -0.187226 4 H 0.140019 5 C -0.136778 6 H 0.043632 7 H 0.073140 8 C -0.136778 9 H 0.073140 10 H 0.043632 11 C -0.106088 12 H 0.090507 13 H 0.082795 14 C -0.106088 15 H 0.082795 16 H 0.090507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047207 3 C -0.047207 5 C -0.020006 8 C -0.020006 11 C 0.067213 14 C 0.067213 APT charges: 1 1 C -0.140879 2 H 0.127455 3 C -0.140879 4 H 0.127455 5 C -0.019603 6 H -0.038035 7 H -0.002173 8 C -0.019603 9 H -0.002173 10 H -0.038035 11 C 0.089745 12 H -0.005048 13 H -0.011464 14 C 0.089745 15 H -0.011464 16 H -0.005048 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013424 3 C -0.013424 5 C -0.059812 8 C -0.059812 11 C 0.073232 14 C 0.073232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9345 Y= -1.0130 Z= 0.0000 Tot= 1.3782 N-N= 1.385828675355D+02 E-N=-2.331976343645D+02 KE=-2.119942208605D+01 Symmetry A' KE=-1.270986845553D+01 Symmetry A" KE=-8.489553630515D+00 Exact polarizability: 32.551 -7.118 92.849 0.000 0.000 71.334 Approx polarizability: 21.652 -7.196 68.588 0.000 0.000 52.161 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035076225 0.004681504 0.152381317 2 1 -0.000013717 0.011020360 -0.012823025 3 6 0.035076225 0.004681504 -0.152381317 4 1 -0.000013717 0.011020360 0.012823025 5 6 -0.042349599 -0.054442391 -0.031260956 6 1 -0.057041283 -0.029906053 -0.002545988 7 1 0.042856261 -0.024424159 -0.037436003 8 6 -0.042349599 -0.054442391 0.031260956 9 1 0.042856261 -0.024424159 0.037436003 10 1 -0.057041283 -0.029906053 0.002545988 11 6 0.019653267 0.078281126 0.091625128 12 1 -0.023856515 0.010647128 -0.011539521 13 1 0.025675361 0.004142485 -0.015437477 14 6 0.019653267 0.078281125 -0.091625128 15 1 0.025675361 0.004142486 0.015437477 16 1 -0.023856515 0.010647128 0.011539521 ------------------------------------------------------------------- Cartesian Forces: Max 0.152381317 RMS 0.047924347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090776793 RMS 0.026390740 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02848 -0.00584 -0.00075 0.00009 0.00452 Eigenvalues --- 0.01195 0.01361 0.01776 0.01840 0.02221 Eigenvalues --- 0.02946 0.03684 0.03768 0.04225 0.04331 Eigenvalues --- 0.04797 0.04996 0.05733 0.06227 0.09321 Eigenvalues --- 0.09350 0.10390 0.10764 0.11202 0.11743 Eigenvalues --- 0.12032 0.14497 0.17737 0.22771 0.38522 Eigenvalues --- 0.38542 0.38594 0.38666 0.40227 0.40279 Eigenvalues --- 0.41004 0.41706 0.42217 0.42879 0.50008 Eigenvalues --- 0.56421 0.65568 Eigenvectors required to have negative eigenvalues: R8 R11 A11 A18 D5 1 -0.63247 -0.63247 0.14374 0.14374 0.12275 D15 D8 D12 R14 D43 1 -0.12275 0.10882 -0.10882 0.09980 0.08509 RFO step: Lambda0=9.302695924D-02 Lambda=-1.48955152D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.244 Iteration 1 RMS(Cart)= 0.03298458 RMS(Int)= 0.00260225 Iteration 2 RMS(Cart)= 0.00350004 RMS(Int)= 0.00054328 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00054327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054327 ClnCor: largest displacement from symmetrization is 1.67D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01612 0.00000 0.00861 0.00861 2.03061 R2 2.69331 -0.06942 0.00000 -0.02602 -0.02581 2.66750 R3 2.70042 0.04182 0.00000 -0.00113 -0.00104 2.69939 R4 2.02201 0.01612 0.00000 0.00914 0.00914 2.03115 R5 2.70042 0.04182 0.00000 0.00755 0.00763 2.70805 R6 2.02201 0.05732 0.00000 0.01040 0.01040 2.03241 R7 2.02201 0.03873 0.00000 0.00965 0.00965 2.03166 R8 3.93063 -0.09078 0.00000 0.22386 0.22377 4.15440 R9 2.02201 0.03873 0.00000 0.01321 0.01321 2.03522 R10 2.02201 0.05732 0.00000 0.01963 0.01963 2.04164 R11 3.93063 -0.09078 0.00000 -0.00313 -0.00315 3.92748 R12 2.02201 0.01929 0.00000 0.00684 0.00684 2.02885 R13 2.02201 0.02324 0.00000 0.00846 0.00846 2.03047 R14 3.03470 -0.06355 0.00000 -0.08140 -0.08160 2.95310 R15 2.02201 0.02324 0.00000 0.01157 0.01157 2.03358 R16 2.02201 0.01929 0.00000 0.01022 0.01022 2.03223 A1 2.12715 -0.00601 0.00000 -0.00264 -0.00275 2.12439 A2 2.15257 -0.01632 0.00000 -0.00610 -0.00622 2.14635 A3 2.00343 0.02236 0.00000 0.00876 0.00899 2.01242 A4 2.12715 -0.00601 0.00000 -0.00553 -0.00564 2.12150 A5 2.00343 0.02236 0.00000 0.02490 0.02512 2.02855 A6 2.15257 -0.01632 0.00000 -0.01942 -0.01953 2.13304 A7 1.59491 0.02554 0.00000 0.05794 0.05588 1.65079 A8 1.76947 0.05687 0.00000 0.05416 0.05401 1.82348 A9 2.45491 -0.04563 0.00000 -0.05265 -0.05257 2.40234 A10 1.64348 0.01372 0.00000 0.04445 0.04314 1.68663 A11 1.54865 -0.01956 0.00000 -0.07771 -0.07756 1.47108 A12 2.05690 -0.01240 0.00000 -0.00195 -0.00193 2.05498 A13 1.76947 0.05687 0.00000 0.03496 0.03496 1.80444 A14 1.59491 0.02554 0.00000 0.02695 0.02697 1.62188 A15 2.45491 -0.04563 0.00000 -0.00217 -0.00230 2.45260 A16 1.64348 0.01372 0.00000 0.02481 0.02407 1.66755 A17 2.05690 -0.01240 0.00000 -0.03340 -0.03333 2.02358 A18 1.54865 -0.01956 0.00000 -0.03331 -0.03347 1.51518 A19 1.93331 -0.01727 0.00000 -0.03569 -0.03560 1.89771 A20 1.96673 -0.01542 0.00000 -0.02977 -0.02928 1.93746 A21 1.81792 0.02404 0.00000 -0.01106 -0.01157 1.80635 A22 1.89888 0.01120 0.00000 0.02557 0.02400 1.92288 A23 1.98077 -0.00162 0.00000 0.02285 0.02254 2.00331 A24 1.86569 -0.00079 0.00000 0.02823 0.02779 1.89347 A25 1.81792 0.02404 0.00000 0.03378 0.03341 1.85133 A26 1.96673 -0.01542 0.00000 -0.02828 -0.02892 1.93782 A27 1.93331 -0.01727 0.00000 -0.03582 -0.03581 1.89750 A28 1.86569 -0.00079 0.00000 0.01430 0.01494 1.88063 A29 1.98077 -0.00162 0.00000 0.00522 0.00564 1.98642 A30 1.89888 0.01120 0.00000 0.01211 0.01110 1.90998 D1 0.00000 0.00000 0.00000 0.00041 0.00013 0.00013 D2 -3.13304 -0.00390 0.00000 0.00575 0.00546 -3.12758 D3 3.13304 0.00390 0.00000 0.00226 0.00197 3.13501 D4 0.00000 0.00000 0.00000 0.00760 0.00729 0.00729 D5 -1.43218 -0.00886 0.00000 -0.06296 -0.06464 -1.49682 D6 0.21766 0.01263 0.00000 -0.00359 -0.00277 0.21489 D7 -2.99746 -0.00836 0.00000 -0.01014 -0.00982 -3.00728 D8 1.71811 -0.01289 0.00000 -0.06486 -0.06652 1.65159 D9 -2.91524 0.00860 0.00000 -0.00550 -0.00465 -2.91989 D10 0.15283 -0.01239 0.00000 -0.01204 -0.01170 0.14113 D11 2.91524 -0.00860 0.00000 -0.00302 -0.00344 2.91180 D12 -1.71811 0.01289 0.00000 0.02921 0.02935 -1.68876 D13 -0.15283 0.01239 0.00000 0.00950 0.00939 -0.14344 D14 -0.21766 -0.01263 0.00000 0.00232 0.00184 -0.21582 D15 1.43218 0.00886 0.00000 0.03455 0.03464 1.46681 D16 2.99746 0.00836 0.00000 0.01485 0.01467 3.01213 D17 1.99267 0.01558 0.00000 -0.01219 -0.01179 1.98088 D18 -2.15868 0.00650 0.00000 -0.02632 -0.02565 -2.18433 D19 -0.14302 0.01220 0.00000 -0.01358 -0.01324 -0.15626 D20 0.41085 -0.00124 0.00000 -0.00926 -0.01024 0.40061 D21 2.54268 -0.01033 0.00000 -0.02340 -0.02409 2.51859 D22 -1.72485 -0.00462 0.00000 -0.01065 -0.01168 -1.73653 D23 -1.23046 -0.00624 0.00000 -0.01847 -0.01842 -1.24888 D24 0.90137 -0.01533 0.00000 -0.03261 -0.03228 0.86909 D25 2.91703 -0.00962 0.00000 -0.01986 -0.01986 2.89716 D26 0.14302 -0.01220 0.00000 -0.03513 -0.03523 0.10779 D27 2.15868 -0.00650 0.00000 -0.01202 -0.01252 2.14616 D28 -1.99267 -0.01558 0.00000 -0.04265 -0.04229 -2.03496 D29 -2.91703 0.00962 0.00000 -0.02326 -0.02333 -2.94035 D30 -0.90137 0.01533 0.00000 -0.00015 -0.00062 -0.90199 D31 1.23046 0.00624 0.00000 -0.03077 -0.03039 1.20007 D32 1.72485 0.00462 0.00000 -0.03323 -0.03341 1.69144 D33 -2.54268 0.01033 0.00000 -0.01012 -0.01070 -2.55338 D34 -0.41085 0.00124 0.00000 -0.04074 -0.04047 -0.45132 D35 0.00000 0.00000 0.00000 0.02543 0.02508 0.02508 D36 -2.08556 0.00617 0.00000 0.03453 0.03423 -2.05133 D37 2.10415 -0.00627 0.00000 0.00664 0.00637 2.11052 D38 -2.10415 0.00627 0.00000 0.06368 0.06399 -2.04016 D39 2.09348 0.01244 0.00000 0.07278 0.07314 2.16661 D40 0.00000 0.00000 0.00000 0.04489 0.04528 0.04528 D41 2.08556 -0.00617 0.00000 -0.00099 -0.00153 2.08403 D42 0.00000 0.00000 0.00000 0.00811 0.00762 0.00762 D43 -2.09348 -0.01244 0.00000 -0.01978 -0.02024 -2.11372 Item Value Threshold Converged? Maximum Force 0.090777 0.000450 NO RMS Force 0.026391 0.000300 NO Maximum Displacement 0.101414 0.001800 NO RMS Displacement 0.035015 0.001200 NO Predicted change in Energy=-1.229261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026184 1.629496 -0.709767 2 1 0 -0.009637 2.555649 -1.253480 3 6 0 0.013704 1.596387 0.701371 4 1 0 -0.032292 2.497959 1.284747 5 6 0 0.097918 0.354456 -1.349775 6 1 0 -0.966091 0.261843 -1.476346 7 1 0 0.325825 0.581126 -2.375706 8 6 0 0.083496 0.298577 1.305046 9 1 0 0.299335 0.515198 2.337713 10 1 0 -0.987710 0.239346 1.432516 11 6 0 -0.008082 -1.763155 -0.768811 12 1 0 -0.896816 -2.192491 -1.191281 13 1 0 0.859404 -2.299312 -1.107199 14 6 0 0.017349 -1.714589 0.792940 15 1 0 0.904736 -2.226284 1.122716 16 1 0 -0.845313 -2.160155 1.255314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074555 0.000000 3 C 1.411581 2.177653 0.000000 4 H 2.176174 2.538983 1.074837 0.000000 5 C 1.428455 2.205922 2.399309 3.398862 0.000000 6 H 1.855459 2.495200 2.735591 3.673667 1.075506 7 H 1.991034 2.295794 3.255239 4.147459 1.075108 8 C 2.415388 3.413079 1.433041 2.202522 2.655448 9 H 3.256287 4.141928 1.981961 2.269373 3.696481 10 H 2.747703 3.679193 1.838195 2.456826 2.988809 11 C 3.393337 4.345915 3.667210 4.730198 2.198415 12 H 3.961234 4.830714 4.332064 5.373866 2.738897 13 H 4.035807 4.934296 4.377511 5.434182 2.771495 14 C 3.666212 4.735346 3.312244 4.241450 2.979709 15 H 4.358542 5.417497 3.947694 4.818999 3.663931 16 H 4.356892 5.406590 3.893118 4.728625 3.741583 6 7 8 9 10 6 H 0.000000 7 H 1.606187 0.000000 8 C 2.973066 3.699526 0.000000 9 H 4.026480 4.713955 1.076992 0.000000 10 H 2.909029 4.042863 1.080388 1.597486 0.000000 11 C 2.349256 2.861688 2.925748 3.864697 3.132972 12 H 2.471804 3.254330 3.660339 4.606100 3.578603 13 H 3.166736 3.192294 3.629047 4.483588 4.038163 14 C 3.165927 3.925020 2.078332 2.727231 2.288462 15 H 4.055354 4.522793 2.661316 3.059159 3.123565 16 H 3.652757 4.697925 2.628787 3.104726 2.410245 11 12 13 14 15 11 C 0.000000 12 H 1.073620 0.000000 13 H 1.074478 1.761474 0.000000 14 C 1.562713 2.236341 2.159048 0.000000 15 H 2.150721 2.932800 2.231571 1.076123 0.000000 16 H 2.226129 2.447351 2.916658 1.075409 1.756311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642123 -0.667439 -0.020827 2 1 0 -2.580980 -1.188706 0.017858 3 6 0 -1.575135 0.742517 -0.010851 4 1 0 -2.462349 1.347439 0.036012 5 6 0 -0.382964 -1.337983 -0.094107 6 1 0 -0.291159 -1.464957 0.969924 7 1 0 -0.634670 -2.358559 -0.319770 8 6 0 -0.263363 1.314752 -0.084383 9 1 0 -0.455599 2.351958 -0.301554 10 1 0 -0.198820 1.442559 0.986475 11 6 0 1.748198 -0.807833 0.006487 12 1 0 2.169156 -1.238996 0.895055 13 1 0 2.274241 -1.160445 -0.861526 14 6 0 1.737070 0.754589 -0.021538 15 1 0 2.254649 1.070502 -0.910555 16 1 0 2.195431 1.207581 0.839397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1316538 2.8640802 1.9134317 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 138.1287131609 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.520603 -0.508367 0.490744 -0.479276 Ang=-117.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.311671553693 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0147 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.07D-01 Max=3.64D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.88D-02 Max=2.73D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.41D-03 Max=3.35D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.28D-03 Max=1.08D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.71D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.21D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=7.46D-06 Max=4.51D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=9.54D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.31D-08 Max=1.71D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 68.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.030948214 -0.002546053 0.128711080 2 1 0.001056882 0.009285472 -0.011087654 3 6 0.034970634 0.002851089 -0.128329174 4 1 0.000666281 0.008733175 0.011524665 5 6 -0.046548017 -0.043137348 -0.030172079 6 1 -0.045101127 -0.029180523 0.000010089 7 1 0.038991887 -0.022082040 -0.029043770 8 6 -0.048819829 -0.048213219 0.031351711 9 1 0.038554455 -0.022482724 0.029190472 10 1 -0.046025526 -0.026477653 0.000293815 11 6 0.020023779 0.070786916 0.077494693 12 1 -0.020109390 0.011619319 -0.010706547 13 1 0.021276690 0.005197464 -0.015336377 14 6 0.018555181 0.069059978 -0.079146628 15 1 0.021485561 0.005759549 0.014353082 16 1 -0.019925676 0.010826599 0.010892621 ------------------------------------------------------------------- Cartesian Forces: Max 0.128711080 RMS 0.041627570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084885179 RMS 0.023149438 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03559 -0.00384 -0.00067 0.00027 0.00527 Eigenvalues --- 0.01199 0.01361 0.01766 0.01824 0.02140 Eigenvalues --- 0.02878 0.03513 0.03708 0.04126 0.04433 Eigenvalues --- 0.04714 0.05236 0.05735 0.06234 0.08628 Eigenvalues --- 0.09230 0.10378 0.10582 0.10829 0.11162 Eigenvalues --- 0.11857 0.14102 0.17261 0.27843 0.37160 Eigenvalues --- 0.37648 0.37813 0.38035 0.39276 0.39545 Eigenvalues --- 0.40153 0.40794 0.41351 0.42407 0.50616 Eigenvalues --- 0.55248 0.66523 Eigenvectors required to have negative eigenvalues: R11 R8 A11 A18 D5 1 -0.64816 -0.59063 0.15681 0.15571 0.14065 D15 D8 D12 R14 D43 1 -0.13712 0.12003 -0.11703 0.10595 0.09267 RFO step: Lambda0=8.139241373D-02 Lambda=-1.28405700D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.03316883 RMS(Int)= 0.00235498 Iteration 2 RMS(Cart)= 0.00283583 RMS(Int)= 0.00068135 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00068134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.01358 0.00000 0.00904 0.00904 2.03965 R2 2.66750 -0.05647 0.00000 -0.02040 -0.02022 2.64728 R3 2.69939 0.03310 0.00000 0.00377 0.00386 2.70325 R4 2.03115 0.01355 0.00000 0.00853 0.00853 2.03968 R5 2.70805 0.03288 0.00000 -0.00562 -0.00554 2.70251 R6 2.03241 0.04713 0.00000 0.01740 0.01740 2.04981 R7 2.03166 0.03133 0.00000 0.01185 0.01185 2.04351 R8 4.15440 -0.08451 0.00000 -0.01379 -0.01383 4.14057 R9 2.03522 0.03119 0.00000 0.00802 0.00802 2.04324 R10 2.04164 0.04712 0.00000 0.00746 0.00746 2.04910 R11 3.92748 -0.08489 0.00000 0.21842 0.21837 4.14584 R12 2.02885 0.01621 0.00000 0.00947 0.00947 2.03832 R13 2.03047 0.01941 0.00000 0.01070 0.01070 2.04117 R14 2.95310 -0.05345 0.00000 -0.07531 -0.07549 2.87761 R15 2.03358 0.01938 0.00000 0.00711 0.00711 2.04069 R16 2.03223 0.01618 0.00000 0.00606 0.00606 2.03829 A1 2.12439 -0.00508 0.00000 -0.00740 -0.00751 2.11689 A2 2.14635 -0.01509 0.00000 -0.01938 -0.01950 2.12685 A3 2.01242 0.02020 0.00000 0.02676 0.02697 2.03940 A4 2.12150 -0.00495 0.00000 -0.00508 -0.00520 2.11631 A5 2.02855 0.02010 0.00000 0.01010 0.01033 2.03888 A6 2.13304 -0.01510 0.00000 -0.00506 -0.00516 2.12788 A7 1.65079 0.02075 0.00000 0.02975 0.02948 1.68028 A8 1.82348 0.04946 0.00000 0.03502 0.03486 1.85833 A9 2.40234 -0.04059 0.00000 -0.00501 -0.00495 2.39739 A10 1.68663 0.01079 0.00000 0.02558 0.02467 1.71129 A11 1.47108 -0.01596 0.00000 -0.03398 -0.03371 1.43737 A12 2.05498 -0.01019 0.00000 -0.03120 -0.03128 2.02370 A13 1.80444 0.04980 0.00000 0.05522 0.05496 1.85940 A14 1.62188 0.02106 0.00000 0.06330 0.06098 1.68286 A15 2.45260 -0.04084 0.00000 -0.05392 -0.05390 2.39870 A16 1.66755 0.01130 0.00000 0.04673 0.04508 1.71263 A17 2.02358 -0.01029 0.00000 -0.00254 -0.00250 2.02108 A18 1.51518 -0.01547 0.00000 -0.07946 -0.07911 1.43607 A19 1.89771 -0.01613 0.00000 -0.03598 -0.03586 1.86185 A20 1.93746 -0.01497 0.00000 -0.03636 -0.03711 1.90035 A21 1.80635 0.02141 0.00000 0.03464 0.03417 1.84052 A22 1.92288 0.00924 0.00000 0.01179 0.01044 1.93332 A23 2.00331 -0.00064 0.00000 0.00763 0.00834 2.01165 A24 1.89347 0.00054 0.00000 0.01670 0.01718 1.91065 A25 1.85133 0.02135 0.00000 -0.01079 -0.01126 1.84007 A26 1.93782 -0.01474 0.00000 -0.03145 -0.03075 1.90707 A27 1.89750 -0.01642 0.00000 -0.04441 -0.04445 1.85305 A28 1.88063 0.00058 0.00000 0.03318 0.03238 1.91301 A29 1.98642 -0.00025 0.00000 0.02482 0.02448 2.01090 A30 1.90998 0.00912 0.00000 0.02643 0.02439 1.93436 D1 0.00013 0.00000 0.00000 0.00310 0.00286 0.00299 D2 -3.12758 -0.00365 0.00000 0.00640 0.00560 -3.12198 D3 3.13501 0.00356 0.00000 -0.00101 -0.00116 3.13384 D4 0.00729 -0.00008 0.00000 0.00229 0.00158 0.00887 D5 -1.49682 -0.01002 0.00000 -0.02599 -0.02655 -1.52337 D6 0.21489 0.01266 0.00000 0.01281 0.01293 0.22782 D7 -3.00728 -0.00846 0.00000 -0.00802 -0.00861 -3.01589 D8 1.65159 -0.01368 0.00000 -0.02188 -0.02256 1.62903 D9 -2.91989 0.00900 0.00000 0.01692 0.01693 -2.90297 D10 0.14113 -0.01212 0.00000 -0.00391 -0.00462 0.13651 D11 2.91180 -0.00839 0.00000 0.01147 0.01079 2.92258 D12 -1.68876 0.01232 0.00000 0.07948 0.08177 -1.60698 D13 -0.14344 0.01270 0.00000 0.03020 0.02987 -0.11356 D14 -0.21582 -0.01215 0.00000 0.01479 0.01355 -0.20227 D15 1.46681 0.00856 0.00000 0.08280 0.08454 1.55135 D16 3.01213 0.00894 0.00000 0.03352 0.03264 3.04477 D17 1.98088 0.01542 0.00000 -0.00334 -0.00376 1.97712 D18 -2.18433 0.00688 0.00000 -0.03524 -0.03458 -2.21891 D19 -0.15626 0.01236 0.00000 -0.01347 -0.01377 -0.17003 D20 0.40061 -0.00158 0.00000 -0.01079 -0.01127 0.38934 D21 2.51859 -0.01013 0.00000 -0.04269 -0.04210 2.47649 D22 -1.73653 -0.00464 0.00000 -0.02092 -0.02129 -1.75782 D23 -1.24888 -0.00610 0.00000 -0.02390 -0.02452 -1.27341 D24 0.86909 -0.01464 0.00000 -0.05580 -0.05535 0.81375 D25 2.89716 -0.00916 0.00000 -0.03403 -0.03454 2.86263 D26 0.10779 -0.01182 0.00000 -0.04661 -0.04635 0.06144 D27 2.14616 -0.00644 0.00000 -0.02962 -0.03001 2.11615 D28 -2.03496 -0.01487 0.00000 -0.04503 -0.04506 -2.08002 D29 -2.94035 0.00943 0.00000 -0.02769 -0.02749 -2.96785 D30 -0.90199 0.01480 0.00000 -0.01070 -0.01115 -0.91314 D31 1.20007 0.00637 0.00000 -0.02611 -0.02620 1.17387 D32 1.69144 0.00418 0.00000 -0.04128 -0.03995 1.65149 D33 -2.55338 0.00955 0.00000 -0.02428 -0.02361 -2.57700 D34 -0.45132 0.00112 0.00000 -0.03969 -0.03866 -0.48998 D35 0.02508 0.00034 0.00000 0.02252 0.02326 0.04834 D36 -2.05133 0.00601 0.00000 0.04804 0.04898 -2.00235 D37 2.11052 -0.00583 0.00000 -0.02527 -0.02538 2.08514 D38 -2.04016 0.00632 0.00000 0.03973 0.04010 -2.00005 D39 2.16661 0.01199 0.00000 0.06526 0.06583 2.23244 D40 0.04528 0.00015 0.00000 -0.00805 -0.00853 0.03675 D41 2.08403 -0.00574 0.00000 0.00588 0.00621 2.09024 D42 0.00762 -0.00008 0.00000 0.03140 0.03193 0.03955 D43 -2.11372 -0.01191 0.00000 -0.04191 -0.04242 -2.15614 Item Value Threshold Converged? Maximum Force 0.084885 0.000450 NO RMS Force 0.023149 0.000300 NO Maximum Displacement 0.105396 0.001800 NO RMS Displacement 0.034568 0.001200 NO Predicted change in Energy=-1.209714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031659 1.624579 -0.698518 2 1 0 0.007149 2.545972 -1.260128 3 6 0 0.014178 1.625649 0.702254 4 1 0 -0.027085 2.548137 1.261103 5 6 0 0.097012 0.349081 -1.342843 6 1 0 -0.973371 0.223342 -1.465627 7 1 0 0.346656 0.540567 -2.377439 8 6 0 0.074725 0.351709 1.349259 9 1 0 0.276804 0.546194 2.393486 10 1 0 -0.996710 0.203385 1.425510 11 6 0 -0.017669 -1.759589 -0.758667 12 1 0 -0.923581 -2.152257 -1.192928 13 1 0 0.848046 -2.277008 -1.145340 14 6 0 0.027403 -1.761984 0.763429 15 1 0 0.933329 -2.244951 1.098382 16 1 0 -0.836536 -2.188775 1.248065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079338 0.000000 3 C 1.400882 2.167484 0.000000 4 H 2.167147 2.521464 1.079351 0.000000 5 C 1.430496 2.200283 2.412242 3.410540 0.000000 6 H 1.887327 2.529478 2.764313 3.706101 1.084715 7 H 2.023136 2.320625 3.282142 4.172411 1.081378 8 C 2.411524 3.410023 1.430107 2.200554 2.692196 9 H 3.283824 4.173814 2.023478 2.320004 3.745843 10 H 2.754784 3.702445 1.888870 2.542650 2.980141 11 C 3.385062 4.334736 3.687159 4.757738 2.191096 12 H 3.927010 4.790003 4.329397 5.377702 2.705693 13 H 4.011050 4.897083 4.397690 5.462495 2.738504 14 C 3.688647 4.759588 3.388211 4.339101 2.982922 15 H 4.360634 5.419716 3.997913 4.891071 3.658963 16 H 4.368594 5.424082 3.946068 4.805592 3.745001 6 7 8 9 10 6 H 0.000000 7 H 1.635391 0.000000 8 C 3.006421 3.741376 0.000000 9 H 4.069389 4.771440 1.081236 0.000000 10 H 2.891300 4.047314 1.084338 1.635951 0.000000 11 C 2.311963 2.836172 2.984873 3.916557 3.095548 12 H 2.391718 3.204352 3.705289 4.645958 3.522870 13 H 3.109967 3.115797 3.705564 4.562902 4.020541 14 C 3.148294 3.907520 2.193885 2.836719 2.312971 15 H 4.037588 4.492731 2.746413 3.146238 3.134711 16 H 3.633339 4.689726 2.700869 3.167265 2.404073 11 12 13 14 15 11 C 0.000000 12 H 1.078632 0.000000 13 H 1.080139 1.776651 0.000000 14 C 1.522765 2.209980 2.140584 0.000000 15 H 2.142103 2.950730 2.245571 1.079886 0.000000 16 H 2.209461 2.442817 2.928138 1.078617 1.777072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617992 -0.699522 -0.023537 2 1 0 -2.539523 -1.260675 0.005767 3 6 0 -1.618411 0.701290 -0.009490 4 1 0 -2.540506 1.260633 0.033823 5 6 0 -0.343016 -1.344551 -0.092040 6 1 0 -0.213358 -1.464763 0.978167 7 1 0 -0.535860 -2.379674 -0.338433 8 6 0 -0.344433 1.347599 -0.076349 9 1 0 -0.539230 2.391411 -0.280267 10 1 0 -0.192104 1.426414 0.994339 11 6 0 1.766310 -0.760997 0.013385 12 1 0 2.162154 -1.193203 0.918897 13 1 0 2.280352 -1.150013 -0.853292 14 6 0 1.769175 0.760982 -0.035430 15 1 0 2.248918 1.093507 -0.943960 16 1 0 2.199370 1.247553 0.825729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1003418 2.8121917 1.8871779 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 137.7246296141 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000259 -0.000747 -0.011669 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.299525675643 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0142 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.37D-01 Max=4.48D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.50D-02 Max=3.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.85D-03 Max=4.40D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.29D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.75D-04 Max=2.01D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.17D-06 Max=3.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=5.71D-07 Max=4.42D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=6.42D-08 Max=4.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.55D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=2.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 70.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.028334267 -0.004060752 0.106321281 2 1 0.002300985 0.007278947 -0.009704943 3 6 0.032021141 -0.003431782 -0.104914975 4 1 0.002051471 0.007328857 0.009707412 5 6 -0.051512065 -0.036172960 -0.030413306 6 1 -0.035508088 -0.025163506 0.001141879 7 1 0.035071982 -0.020189562 -0.020983693 8 6 -0.051165730 -0.037049518 0.028338377 9 1 0.034470089 -0.019437555 0.022468646 10 1 -0.034976805 -0.025903387 -0.002695978 11 6 0.021450349 0.059487175 0.065386631 12 1 -0.016542264 0.012115388 -0.009370488 13 1 0.017158965 0.006595232 -0.014452383 14 6 0.015508745 0.060150020 -0.064574217 15 1 0.017725130 0.007109030 0.013358317 16 1 -0.016388173 0.011344372 0.010387439 ------------------------------------------------------------------- Cartesian Forces: Max 0.106321281 RMS 0.035503761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076904875 RMS 0.019994429 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.05228 -0.00143 -0.00046 0.00045 0.00651 Eigenvalues --- 0.01215 0.01347 0.01761 0.01801 0.02095 Eigenvalues --- 0.02747 0.03372 0.03551 0.04069 0.04352 Eigenvalues --- 0.04727 0.05330 0.05874 0.05955 0.08441 Eigenvalues --- 0.08542 0.10311 0.10437 0.10801 0.10934 Eigenvalues --- 0.11065 0.13672 0.16756 0.32418 0.36443 Eigenvalues --- 0.36492 0.37255 0.37345 0.38614 0.38691 Eigenvalues --- 0.39383 0.39895 0.40587 0.42423 0.50483 Eigenvalues --- 0.54643 0.67866 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A11 D5 1 -0.60700 -0.60367 0.17017 0.16960 0.15380 D15 D8 R14 D12 D43 1 -0.15113 0.12775 0.12703 -0.12384 0.10031 RFO step: Lambda0=6.352868298D-02 Lambda=-1.10761398D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03596394 RMS(Int)= 0.00188522 Iteration 2 RMS(Cart)= 0.00208360 RMS(Int)= 0.00074134 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00074133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03965 0.01121 0.00000 0.00821 0.00821 2.04787 R2 2.64728 -0.04450 0.00000 -0.01194 -0.01172 2.63557 R3 2.70325 0.02491 0.00000 -0.01233 -0.01226 2.69098 R4 2.03968 0.01121 0.00000 0.00878 0.00878 2.04845 R5 2.70251 0.02501 0.00000 -0.00189 -0.00175 2.70076 R6 2.04981 0.03783 0.00000 0.00525 0.00525 2.05506 R7 2.04351 0.02460 0.00000 0.00765 0.00765 2.05115 R8 4.14057 -0.07690 0.00000 0.21147 0.21134 4.35191 R9 2.04324 0.02465 0.00000 0.01082 0.01082 2.05406 R10 2.04910 0.03791 0.00000 0.01502 0.01502 2.06412 R11 4.14584 -0.07674 0.00000 -0.03943 -0.03943 4.10641 R12 2.03832 0.01326 0.00000 0.00577 0.00577 2.04409 R13 2.04117 0.01577 0.00000 0.00624 0.00624 2.04741 R14 2.87761 -0.04348 0.00000 -0.06974 -0.06994 2.80767 R15 2.04069 0.01583 0.00000 0.00988 0.00988 2.05057 R16 2.03829 0.01330 0.00000 0.00919 0.00919 2.04748 A1 2.11689 -0.00415 0.00000 -0.00850 -0.00855 2.10833 A2 2.12685 -0.01357 0.00000 -0.00097 -0.00103 2.12582 A3 2.03940 0.01776 0.00000 0.00943 0.00953 2.04892 A4 2.11631 -0.00421 0.00000 -0.01070 -0.01081 2.10549 A5 2.03888 0.01784 0.00000 0.02832 0.02848 2.06735 A6 2.12788 -0.01358 0.00000 -0.01778 -0.01788 2.11000 A7 1.68028 0.01717 0.00000 0.06576 0.06267 1.74295 A8 1.85833 0.04235 0.00000 0.04850 0.04808 1.90642 A9 2.39739 -0.03546 0.00000 -0.05524 -0.05494 2.34244 A10 1.71129 0.00878 0.00000 0.04723 0.04565 1.75695 A11 1.43737 -0.01225 0.00000 -0.09554 -0.09523 1.34214 A12 2.02370 -0.00855 0.00000 0.00599 0.00604 2.02974 A13 1.85940 0.04236 0.00000 0.03270 0.03236 1.89176 A14 1.68286 0.01675 0.00000 0.03219 0.03207 1.71493 A15 2.39870 -0.03569 0.00000 -0.00359 -0.00385 2.39485 A16 1.71263 0.00874 0.00000 0.02446 0.02371 1.73634 A17 2.02108 -0.00834 0.00000 -0.03237 -0.03247 1.98861 A18 1.43607 -0.01227 0.00000 -0.02199 -0.02186 1.41420 A19 1.86185 -0.01454 0.00000 -0.03968 -0.03957 1.82228 A20 1.90035 -0.01493 0.00000 -0.03628 -0.03544 1.86491 A21 1.84052 0.01867 0.00000 -0.01485 -0.01537 1.82514 A22 1.93332 0.00723 0.00000 0.02394 0.02174 1.95506 A23 2.01165 0.00018 0.00000 0.02328 0.02257 2.03422 A24 1.91065 0.00212 0.00000 0.03491 0.03406 1.94471 A25 1.84007 0.01845 0.00000 0.03815 0.03773 1.87780 A26 1.90707 -0.01340 0.00000 -0.03687 -0.03770 1.86937 A27 1.85305 -0.01579 0.00000 -0.04068 -0.04061 1.81244 A28 1.91301 0.00144 0.00000 0.01957 0.02027 1.93328 A29 2.01090 0.00089 0.00000 0.00787 0.00836 2.01925 A30 1.93436 0.00718 0.00000 0.00785 0.00633 1.94069 D1 0.00299 -0.00005 0.00000 0.00192 0.00183 0.00482 D2 -3.12198 -0.00338 0.00000 0.01281 0.01278 -3.10919 D3 3.13384 0.00279 0.00000 -0.00263 -0.00259 3.13125 D4 0.00887 -0.00054 0.00000 0.00826 0.00837 0.01724 D5 -1.52337 -0.00990 0.00000 -0.10561 -0.10765 -1.63102 D6 0.22782 0.01189 0.00000 -0.02662 -0.02543 0.20239 D7 -3.01589 -0.00948 0.00000 -0.03423 -0.03350 -3.04940 D8 1.62903 -0.01283 0.00000 -0.10098 -0.10313 1.52590 D9 -2.90297 0.00897 0.00000 -0.02199 -0.02091 -2.92388 D10 0.13651 -0.01240 0.00000 -0.02960 -0.02899 0.10752 D11 2.92258 -0.00849 0.00000 -0.02137 -0.02204 2.90054 D12 -1.60698 0.01332 0.00000 0.02041 0.02077 -1.58621 D13 -0.11356 0.01230 0.00000 0.02267 0.02289 -0.09067 D14 -0.20227 -0.01195 0.00000 -0.01047 -0.01113 -0.21340 D15 1.55135 0.00986 0.00000 0.03131 0.03169 1.58304 D16 3.04477 0.00885 0.00000 0.03356 0.03380 3.07857 D17 1.97712 0.01489 0.00000 0.00200 0.00245 1.97957 D18 -2.21891 0.00723 0.00000 -0.01149 -0.01071 -2.22962 D19 -0.17003 0.01228 0.00000 0.00359 0.00400 -0.16603 D20 0.38934 -0.00136 0.00000 0.00178 0.00046 0.38980 D21 2.47649 -0.00902 0.00000 -0.01171 -0.01269 2.46380 D22 -1.75782 -0.00398 0.00000 0.00337 0.00202 -1.75580 D23 -1.27341 -0.00609 0.00000 -0.00487 -0.00470 -1.27811 D24 0.81375 -0.01375 0.00000 -0.01836 -0.01785 0.79589 D25 2.86263 -0.00871 0.00000 -0.00328 -0.00315 2.85948 D26 0.06144 -0.01146 0.00000 -0.04809 -0.04805 0.01339 D27 2.11615 -0.00645 0.00000 -0.02288 -0.02356 2.09259 D28 -2.08002 -0.01401 0.00000 -0.05623 -0.05566 -2.13569 D29 -2.96785 0.00883 0.00000 -0.00403 -0.00418 -2.97203 D30 -0.91314 0.01384 0.00000 0.02118 0.02032 -0.89283 D31 1.17387 0.00628 0.00000 -0.01217 -0.01179 1.16208 D32 1.65149 0.00413 0.00000 -0.02384 -0.02380 1.62769 D33 -2.57700 0.00914 0.00000 0.00137 0.00070 -2.57630 D34 -0.48998 0.00158 0.00000 -0.03198 -0.03141 -0.52139 D35 0.04834 0.00146 0.00000 0.02437 0.02382 0.07216 D36 -2.00235 0.00639 0.00000 0.03706 0.03666 -1.96570 D37 2.08514 -0.00522 0.00000 0.00392 0.00355 2.08869 D38 -2.00005 0.00677 0.00000 0.07056 0.07089 -1.92916 D39 2.23244 0.01169 0.00000 0.08325 0.08373 2.31617 D40 0.03675 0.00008 0.00000 0.05011 0.05062 0.08736 D41 2.09024 -0.00490 0.00000 -0.00888 -0.00969 2.08055 D42 0.03955 0.00002 0.00000 0.00381 0.00315 0.04270 D43 -2.15614 -0.01159 0.00000 -0.02933 -0.02996 -2.18610 Item Value Threshold Converged? Maximum Force 0.076905 0.000450 NO RMS Force 0.019994 0.000300 NO Maximum Displacement 0.101157 0.001800 NO RMS Displacement 0.036740 0.001200 NO Predicted change in Energy=-1.248253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044137 1.647724 -0.702075 2 1 0 0.042788 2.592112 -1.233583 3 6 0 0.010354 1.612695 0.691756 4 1 0 -0.022338 2.531032 1.266764 5 6 0 0.099252 0.400849 -1.387684 6 1 0 -0.963392 0.181980 -1.461984 7 1 0 0.341516 0.576945 -2.430969 8 6 0 0.054503 0.340844 1.342143 9 1 0 0.266611 0.501782 2.395990 10 1 0 -1.020643 0.157283 1.400916 11 6 0 -0.027449 -1.801777 -0.727476 12 1 0 -0.951788 -2.159808 -1.160436 13 1 0 0.837430 -2.304585 -1.143429 14 6 0 0.035410 -1.751573 0.756100 15 1 0 0.958722 -2.192639 1.117250 16 1 0 -0.823103 -2.158814 1.276717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083684 0.000000 3 C 1.394681 2.160380 0.000000 4 H 2.158930 2.501941 1.083995 0.000000 5 C 1.424006 2.197400 2.408432 3.405666 0.000000 6 H 1.934161 2.621697 2.762919 3.721517 1.087491 7 H 2.055255 2.363021 3.306639 4.198104 1.085424 8 C 2.426288 3.420922 1.429181 2.192832 2.730854 9 H 3.310692 4.194446 2.050416 2.340192 3.788718 10 H 2.788861 3.741639 1.919398 2.578623 3.014927 11 C 3.450337 4.423498 3.697874 4.769723 2.302931 12 H 3.962229 4.855437 4.311394 5.362757 2.777282 13 H 4.055225 4.961575 4.404207 5.470962 2.814950 14 C 3.698860 4.777707 3.364976 4.313330 3.038553 15 H 4.346815 5.409177 3.944745 4.826790 3.706692 16 H 4.376923 5.442671 3.906547 4.757728 3.808103 6 7 8 9 10 6 H 0.000000 7 H 1.672637 0.000000 8 C 2.987387 3.791372 0.000000 9 H 4.061913 4.828125 1.086960 0.000000 10 H 2.863579 4.088391 1.092286 1.663091 0.000000 11 C 2.313177 2.948957 2.980078 3.892157 3.058497 12 H 2.361152 3.282790 3.678150 4.606161 3.454588 13 H 3.086656 3.194825 3.713400 4.552913 3.998365 14 C 3.107431 3.958927 2.173021 2.796480 2.274811 15 H 3.998223 4.543281 2.699393 3.061714 3.085528 16 H 3.605479 4.752647 2.650049 3.085290 2.327821 11 12 13 14 15 11 C 0.000000 12 H 1.081686 0.000000 13 H 1.083443 1.795147 0.000000 14 C 1.485755 2.194157 2.134776 0.000000 15 H 2.127985 2.973042 2.266697 1.085115 0.000000 16 H 2.185710 2.440548 2.938661 1.083481 1.789266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657134 -0.654955 -0.029353 2 1 0 -2.615458 -1.160781 -0.018140 3 6 0 -1.584365 0.737620 -0.005364 4 1 0 -2.486647 1.337389 0.029430 5 6 0 -0.429571 -1.374293 -0.087973 6 1 0 -0.205596 -1.447368 0.973692 7 1 0 -0.635326 -2.414044 -0.321909 8 6 0 -0.295793 1.353162 -0.062346 9 1 0 -0.429732 2.409524 -0.280614 10 1 0 -0.103445 1.414144 1.011139 11 6 0 1.790838 -0.772892 0.019691 12 1 0 2.143330 -1.209166 0.944601 13 1 0 2.276401 -1.208021 -0.845607 14 6 0 1.780169 0.711045 -0.053011 15 1 0 2.224540 1.053994 -0.981663 16 1 0 2.207079 1.226213 0.799210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0683454 2.7786316 1.8686813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 137.4710798174 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.001319 -0.001342 0.013058 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.286805004786 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0136 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.71D-01 Max=4.84D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.15D-02 Max=3.80D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.79D-03 Max=8.00D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.15D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.45D-04 Max=3.43D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.55D-05 Max=9.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.05D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.13D-06 Max=3.36D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 25 RMS=6.33D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=7.85D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=8.33D-09 Max=6.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 73.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.023421949 -0.009622237 0.084187511 2 1 0.004498208 0.006055853 -0.007804515 3 6 0.029778782 -0.004941396 -0.082738031 4 1 0.003983350 0.005755849 0.008226198 5 6 -0.052687492 -0.022116630 -0.028417199 6 1 -0.025484222 -0.024755251 0.004047691 7 1 0.030840255 -0.017173043 -0.015437697 8 6 -0.054197259 -0.027325799 0.027342061 9 1 0.030408977 -0.016952794 0.015967623 10 1 -0.026508261 -0.022555316 -0.004357377 11 6 0.019462114 0.046913492 0.053869890 12 1 -0.013253399 0.012621681 -0.008738908 13 1 0.013772269 0.008020003 -0.013592980 14 6 0.015109878 0.045716880 -0.053632710 15 1 0.014245369 0.008589237 0.011787252 16 1 -0.013390517 0.011769472 0.009291190 ------------------------------------------------------------------- Cartesian Forces: Max 0.084187511 RMS 0.029591336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065566416 RMS 0.016827024 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09341 -0.00233 -0.00030 0.00065 0.00740 Eigenvalues --- 0.01219 0.01323 0.01678 0.01813 0.02066 Eigenvalues --- 0.02600 0.03118 0.03448 0.03837 0.04214 Eigenvalues --- 0.04681 0.05503 0.05677 0.06029 0.07768 Eigenvalues --- 0.08387 0.09802 0.09992 0.10508 0.10920 Eigenvalues --- 0.11172 0.13256 0.16288 0.35334 0.35536 Eigenvalues --- 0.35955 0.36622 0.36871 0.37765 0.38093 Eigenvalues --- 0.38652 0.39156 0.39907 0.43256 0.49914 Eigenvalues --- 0.54712 0.69008 Eigenvectors required to have negative eigenvalues: R8 R11 A11 A18 R14 1 0.59661 0.58968 -0.18407 -0.17396 -0.16020 D5 D15 D8 D12 A7 1 -0.15998 0.14859 -0.13140 0.11932 0.10791 RFO step: Lambda0=3.759461403D-02 Lambda=-9.48645605D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.04158407 RMS(Int)= 0.00171150 Iteration 2 RMS(Cart)= 0.00149034 RMS(Int)= 0.00091356 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00091356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04787 0.00910 0.00000 0.00897 0.00897 2.05683 R2 2.63557 -0.03340 0.00000 -0.00443 -0.00420 2.63136 R3 2.69098 0.01738 0.00000 -0.00945 -0.00929 2.68169 R4 2.04845 0.00912 0.00000 0.00845 0.00845 2.05691 R5 2.70076 0.01751 0.00000 -0.02065 -0.02058 2.68018 R6 2.05506 0.02961 0.00000 0.01381 0.01381 2.06887 R7 2.05115 0.01894 0.00000 0.01013 0.01013 2.06128 R8 4.35191 -0.06557 0.00000 -0.07819 -0.07819 4.27372 R9 2.05406 0.01891 0.00000 0.00678 0.00678 2.06084 R10 2.06412 0.02965 0.00000 0.00382 0.00382 2.06794 R11 4.10641 -0.06534 0.00000 0.18662 0.18649 4.29291 R12 2.04409 0.01065 0.00000 0.00904 0.00904 2.05313 R13 2.04741 0.01249 0.00000 0.00909 0.00909 2.05650 R14 2.80767 -0.03482 0.00000 -0.07016 -0.07040 2.73727 R15 2.05057 0.01255 0.00000 0.00565 0.00565 2.05622 R16 2.04748 0.01065 0.00000 0.00513 0.00513 2.05261 A1 2.10833 -0.00355 0.00000 -0.01341 -0.01347 2.09486 A2 2.12582 -0.01185 0.00000 -0.01699 -0.01705 2.10877 A3 2.04892 0.01544 0.00000 0.03021 0.03025 2.07918 A4 2.10549 -0.00351 0.00000 -0.01073 -0.01072 2.09477 A5 2.06735 0.01534 0.00000 0.00985 0.00981 2.07717 A6 2.11000 -0.01176 0.00000 0.00069 0.00069 2.11069 A7 1.74295 0.01371 0.00000 0.03654 0.03629 1.77923 A8 1.90642 0.03523 0.00000 0.03475 0.03401 1.94043 A9 2.34244 -0.03009 0.00000 -0.00360 -0.00422 2.33822 A10 1.75695 0.00680 0.00000 0.02415 0.02328 1.78023 A11 1.34214 -0.01022 0.00000 -0.01441 -0.01412 1.32802 A12 2.02974 -0.00693 0.00000 -0.03649 -0.03675 1.99299 A13 1.89176 0.03534 0.00000 0.05160 0.05083 1.94258 A14 1.71493 0.01416 0.00000 0.07062 0.06737 1.78230 A15 2.39485 -0.03065 0.00000 -0.05995 -0.05968 2.33517 A16 1.73634 0.00731 0.00000 0.04746 0.04535 1.78169 A17 1.98861 -0.00703 0.00000 0.00531 0.00541 1.99401 A18 1.41420 -0.00934 0.00000 -0.09247 -0.09176 1.32244 A19 1.82228 -0.01341 0.00000 -0.04566 -0.04560 1.77668 A20 1.86491 -0.01414 0.00000 -0.04554 -0.04630 1.81861 A21 1.82514 0.01591 0.00000 0.04368 0.04296 1.86810 A22 1.95506 0.00547 0.00000 0.00706 0.00493 1.95999 A23 2.03422 0.00084 0.00000 0.00803 0.00859 2.04281 A24 1.94471 0.00303 0.00000 0.02345 0.02436 1.96908 A25 1.87780 0.01545 0.00000 -0.01217 -0.01278 1.86502 A26 1.86937 -0.01274 0.00000 -0.04612 -0.04522 1.82415 A27 1.81244 -0.01460 0.00000 -0.04467 -0.04433 1.76811 A28 1.93328 0.00263 0.00000 0.03852 0.03753 1.97081 A29 2.01925 0.00183 0.00000 0.02739 0.02641 2.04566 A30 1.94069 0.00540 0.00000 0.02274 0.01974 1.96043 D1 0.00482 -0.00005 0.00000 -0.00087 -0.00081 0.00401 D2 -3.10919 -0.00261 0.00000 0.00693 0.00693 -3.10227 D3 3.13125 0.00205 0.00000 -0.01468 -0.01475 3.11650 D4 0.01724 -0.00050 0.00000 -0.00688 -0.00701 0.01022 D5 -1.63102 -0.01158 0.00000 -0.03965 -0.04022 -1.67124 D6 0.20239 0.01110 0.00000 0.01118 0.01219 0.21459 D7 -3.04940 -0.00964 0.00000 -0.05444 -0.05483 -3.10422 D8 1.52590 -0.01379 0.00000 -0.02573 -0.02620 1.49969 D9 -2.92388 0.00889 0.00000 0.02510 0.02621 -2.89767 D10 0.10752 -0.01185 0.00000 -0.04052 -0.04081 0.06671 D11 2.90054 -0.00813 0.00000 0.01010 0.00850 2.90904 D12 -1.58621 0.01302 0.00000 0.09930 0.10176 -1.48445 D13 -0.09067 0.01248 0.00000 0.03495 0.03410 -0.05658 D14 -0.21340 -0.01082 0.00000 0.01811 0.01650 -0.19690 D15 1.58304 0.01032 0.00000 0.10731 0.10976 1.69280 D16 3.07857 0.00978 0.00000 0.04296 0.04209 3.12066 D17 1.97957 0.01426 0.00000 0.07657 0.07566 2.05522 D18 -2.22962 0.00747 0.00000 0.04143 0.04223 -2.18739 D19 -0.16603 0.01214 0.00000 0.06845 0.06834 -0.09769 D20 0.38980 -0.00164 0.00000 0.03817 0.03730 0.42710 D21 2.46380 -0.00843 0.00000 0.00304 0.00387 2.46767 D22 -1.75580 -0.00376 0.00000 0.03006 0.02998 -1.72581 D23 -1.27811 -0.00577 0.00000 0.01092 0.01054 -1.26757 D24 0.79589 -0.01256 0.00000 -0.02422 -0.02289 0.77300 D25 2.85948 -0.00789 0.00000 0.00280 0.00323 2.86270 D26 0.01339 -0.01090 0.00000 0.00225 0.00167 0.01506 D27 2.09259 -0.00644 0.00000 0.01642 0.01547 2.10806 D28 -2.13569 -0.01289 0.00000 0.00060 0.00025 -2.13544 D29 -2.97203 0.00817 0.00000 0.02574 0.02535 -2.94667 D30 -0.89283 0.01263 0.00000 0.03991 0.03915 -0.85368 D31 1.16208 0.00617 0.00000 0.02409 0.02393 1.18601 D32 1.62769 0.00337 0.00000 0.01380 0.01509 1.64278 D33 -2.57630 0.00783 0.00000 0.02797 0.02889 -2.54741 D34 -0.52139 0.00137 0.00000 0.01215 0.01367 -0.50772 D35 0.07216 0.00133 0.00000 -0.03343 -0.03307 0.03909 D36 -1.96570 0.00615 0.00000 0.00803 0.00883 -1.95687 D37 2.08869 -0.00532 0.00000 -0.08180 -0.08240 2.00629 D38 -1.92916 0.00675 0.00000 -0.01059 -0.01022 -1.93939 D39 2.31617 0.01158 0.00000 0.03087 0.03167 2.34784 D40 0.08736 0.00010 0.00000 -0.05896 -0.05955 0.02781 D41 2.08055 -0.00500 0.00000 -0.05157 -0.05124 2.02932 D42 0.04270 -0.00017 0.00000 -0.01011 -0.00934 0.03336 D43 -2.18610 -0.01165 0.00000 -0.09994 -0.10057 -2.28667 Item Value Threshold Converged? Maximum Force 0.065566 0.000450 NO RMS Force 0.016827 0.000300 NO Maximum Displacement 0.146924 0.001800 NO RMS Displacement 0.041635 0.001200 NO Predicted change in Energy=-1.865723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038545 1.623247 -0.693859 2 1 0 0.056279 2.564397 -1.240303 3 6 0 0.022328 1.626141 0.698502 4 1 0 0.023600 2.569676 1.241184 5 6 0 0.067677 0.382369 -1.381749 6 1 0 -0.995984 0.129176 -1.437419 7 1 0 0.323232 0.520550 -2.433134 8 6 0 0.048092 0.387728 1.389304 9 1 0 0.266216 0.529319 2.448392 10 1 0 -1.011043 0.113180 1.408265 11 6 0 -0.011641 -1.779902 -0.723785 12 1 0 -0.927291 -2.122783 -1.197531 13 1 0 0.875565 -2.226836 -1.168098 14 6 0 0.022262 -1.784318 0.724315 15 1 0 0.942924 -2.203292 1.125339 16 1 0 -0.858749 -2.154600 1.240577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088429 0.000000 3 C 1.392458 2.154167 0.000000 4 H 2.154145 2.481707 1.088468 0.000000 5 C 1.419091 2.186637 2.424143 3.415557 0.000000 6 H 1.963512 2.660153 2.800004 3.764373 1.094797 7 H 2.078958 2.381474 3.334669 4.217737 1.090785 8 C 2.422017 3.413618 1.418288 2.187107 2.771128 9 H 3.335004 4.218067 2.079572 2.383122 3.838098 10 H 2.793002 3.763316 1.964859 2.670725 3.003378 11 C 3.403651 4.375424 3.691231 4.772962 2.261554 12 H 3.901187 4.789456 4.307105 5.373145 2.701793 13 H 3.968456 4.861312 4.365506 5.434796 2.739759 14 C 3.690932 4.772022 3.410557 4.384565 3.021937 15 H 4.332410 5.395670 3.961596 4.862077 3.706372 16 H 4.338122 5.409341 3.919713 4.805967 3.764449 6 7 8 9 10 6 H 0.000000 7 H 1.698515 0.000000 8 C 3.024451 3.834628 0.000000 9 H 4.105215 4.881867 1.090548 0.000000 10 H 2.845768 4.086879 1.094305 1.698949 0.000000 11 C 2.263356 2.885497 3.027760 3.933499 3.021291 12 H 2.265741 3.174544 3.734401 4.663782 3.434635 13 H 3.020930 3.074657 3.749795 4.587669 3.958864 14 C 3.061270 3.920775 2.271708 2.895665 2.266275 15 H 3.970830 4.523943 2.753867 3.110557 3.043694 16 H 3.522233 4.695706 2.703315 3.150839 2.279065 11 12 13 14 15 11 C 0.000000 12 H 1.086470 0.000000 13 H 1.088255 1.806095 0.000000 14 C 1.448503 2.170185 2.122540 0.000000 15 H 2.123608 2.983272 2.294547 1.088107 0.000000 16 H 2.171798 2.439279 2.968969 1.086194 1.806010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612257 -0.698783 -0.027146 2 1 0 -2.552348 -1.247270 -0.035502 3 6 0 -1.618002 0.693611 -0.015117 4 1 0 -2.562675 1.234288 -0.010285 5 6 0 -0.370190 -1.384130 -0.064383 6 1 0 -0.108162 -1.436028 0.997327 7 1 0 -0.508209 -2.436577 -0.315615 8 6 0 -0.381323 1.386952 -0.053134 9 1 0 -0.526968 2.445071 -0.273290 10 1 0 -0.098139 1.409716 1.003650 11 6 0 1.791245 -0.721350 -0.004806 12 1 0 2.142639 -1.191583 0.909426 13 1 0 2.231838 -1.167413 -0.894303 14 6 0 1.792280 0.726645 -0.043124 15 1 0 2.202829 1.125754 -0.968402 16 1 0 2.168670 1.246368 0.833253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0184139 2.7832331 1.8639844 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 137.4127898625 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.001022 -0.000971 -0.014270 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.267876881862 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0127 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.77D-01 Max=5.05D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.99D-02 Max=3.94D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.59D-03 Max=6.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.04D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.75D-04 Max=2.42D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.30D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.72D-06 Max=4.66D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.10D-06 Max=1.32D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 25 RMS=2.44D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.18D-08 Max=5.87D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=9.19D-09 Max=6.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 74.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.020614588 -0.010842466 0.060746814 2 1 0.007280460 0.004598063 -0.006029981 3 6 0.022790754 -0.010492464 -0.060024376 4 1 0.007109944 0.004652009 0.006122423 5 6 -0.053523246 -0.008330926 -0.027554325 6 1 -0.017447664 -0.021969695 0.006354248 7 1 0.026225274 -0.014288143 -0.009785214 8 6 -0.054009088 -0.009015477 0.025843239 9 1 0.026170039 -0.013794338 0.010677302 10 1 -0.016832040 -0.022443375 -0.006962592 11 6 0.016581902 0.027871451 0.045000930 12 1 -0.010375866 0.012708682 -0.007791004 13 1 0.010793378 0.010208259 -0.011664332 14 6 0.014213282 0.028369409 -0.044322074 15 1 0.010922886 0.010100408 0.011047957 16 1 -0.010514601 0.012668604 0.008340984 ------------------------------------------------------------------- Cartesian Forces: Max 0.060746814 RMS 0.023762457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049677032 RMS 0.013465307 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.16280 -0.00021 0.00092 0.00113 0.00881 Eigenvalues --- 0.01267 0.01296 0.01681 0.01806 0.02053 Eigenvalues --- 0.02374 0.02982 0.03301 0.03624 0.03915 Eigenvalues --- 0.04715 0.05337 0.05751 0.05927 0.07377 Eigenvalues --- 0.07833 0.09282 0.10195 0.10343 0.10695 Eigenvalues --- 0.11017 0.12754 0.15849 0.34959 0.35026 Eigenvalues --- 0.36174 0.36202 0.36786 0.37107 0.37427 Eigenvalues --- 0.38025 0.38379 0.39290 0.43817 0.51432 Eigenvalues --- 0.55735 0.69770 Eigenvectors required to have negative eigenvalues: R8 R11 R14 A18 A11 1 0.57153 0.57090 -0.19665 -0.19025 -0.19007 D5 D15 D8 D12 R2 1 -0.15683 0.15478 -0.12845 0.12597 0.12364 RFO step: Lambda0=1.294581764D-02 Lambda=-7.97502463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.06317709 RMS(Int)= 0.00380194 Iteration 2 RMS(Cart)= 0.00306686 RMS(Int)= 0.00192577 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00192575 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00712 0.00000 0.01290 0.01290 2.06974 R2 2.63136 -0.02211 0.00000 0.00015 0.00049 2.63185 R3 2.68169 0.00976 0.00000 -0.03177 -0.03200 2.64969 R4 2.05691 0.00709 0.00000 0.01297 0.01297 2.06987 R5 2.68018 0.00986 0.00000 -0.02516 -0.02458 2.65559 R6 2.06887 0.02171 0.00000 0.01079 0.01079 2.07966 R7 2.06128 0.01377 0.00000 0.00982 0.00982 2.07111 R8 4.27372 -0.04965 0.00000 0.06762 0.06708 4.34080 R9 2.06084 0.01381 0.00000 0.01137 0.01137 2.07221 R10 2.06794 0.02180 0.00000 0.01613 0.01613 2.08407 R11 4.29291 -0.04968 0.00000 -0.05176 -0.05141 4.24149 R12 2.05313 0.00813 0.00000 0.01017 0.01017 2.06330 R13 2.05650 0.00937 0.00000 0.00917 0.00917 2.06567 R14 2.73727 -0.02718 0.00000 -0.08119 -0.08155 2.65573 R15 2.05622 0.00942 0.00000 0.01098 0.01098 2.06721 R16 2.05261 0.00817 0.00000 0.01157 0.01157 2.06418 A1 2.09486 -0.00305 0.00000 -0.02041 -0.01992 2.07494 A2 2.10877 -0.00957 0.00000 -0.01188 -0.01134 2.09744 A3 2.07918 0.01265 0.00000 0.03179 0.03065 2.10982 A4 2.09477 -0.00310 0.00000 -0.02011 -0.01993 2.07485 A5 2.07717 0.01275 0.00000 0.03958 0.03927 2.11643 A6 2.11069 -0.00960 0.00000 -0.01990 -0.01984 2.09085 A7 1.77923 0.01225 0.00000 0.08704 0.08217 1.86140 A8 1.94043 0.02790 0.00000 0.06898 0.06639 2.00682 A9 2.33822 -0.02479 0.00000 -0.06919 -0.07031 2.26791 A10 1.78023 0.00587 0.00000 0.05459 0.04976 1.82999 A11 1.32802 -0.00841 0.00000 -0.08122 -0.07814 1.24988 A12 1.99299 -0.00585 0.00000 -0.01202 -0.01205 1.98094 A13 1.94258 0.02789 0.00000 0.06253 0.05956 2.00214 A14 1.78230 0.01199 0.00000 0.06655 0.06522 1.84752 A15 2.33517 -0.02487 0.00000 -0.04763 -0.04856 2.28661 A16 1.78169 0.00585 0.00000 0.04208 0.03861 1.82030 A17 1.99401 -0.00571 0.00000 -0.02858 -0.02958 1.96444 A18 1.32244 -0.00846 0.00000 -0.04020 -0.03731 1.28513 A19 1.77668 -0.01235 0.00000 -0.07157 -0.07209 1.70459 A20 1.81861 -0.01329 0.00000 -0.05688 -0.05457 1.76404 A21 1.86810 0.01268 0.00000 0.01484 0.01265 1.88075 A22 1.95999 0.00371 0.00000 0.01848 0.01347 1.97345 A23 2.04281 0.00177 0.00000 0.02208 0.02258 2.06539 A24 1.96908 0.00416 0.00000 0.04709 0.04573 2.01481 A25 1.86502 0.01247 0.00000 0.04026 0.03880 1.90382 A26 1.82415 -0.01228 0.00000 -0.08576 -0.08703 1.73712 A27 1.76811 -0.01307 0.00000 -0.04623 -0.04469 1.72342 A28 1.97081 0.00371 0.00000 0.04055 0.04144 2.01225 A29 2.04566 0.00214 0.00000 0.01551 0.01570 2.06136 A30 1.96043 0.00368 0.00000 0.01226 0.00773 1.96816 D1 0.00401 0.00002 0.00000 -0.01119 -0.01072 -0.00671 D2 -3.10227 -0.00135 0.00000 0.00287 0.00338 -3.09889 D3 3.11650 0.00111 0.00000 -0.03089 -0.02920 3.08730 D4 0.01022 -0.00025 0.00000 -0.01683 -0.01510 -0.00488 D5 -1.67124 -0.01267 0.00000 -0.14194 -0.14601 -1.81725 D6 0.21459 0.00951 0.00000 -0.01485 -0.01158 0.20300 D7 -3.10422 -0.01056 0.00000 -0.10559 -0.10385 3.07511 D8 1.49969 -0.01390 0.00000 -0.12194 -0.12716 1.37253 D9 -2.89767 0.00828 0.00000 0.00515 0.00726 -2.89040 D10 0.06671 -0.01178 0.00000 -0.08559 -0.08501 -0.01830 D11 2.90904 -0.00804 0.00000 -0.04720 -0.04953 2.85951 D12 -1.48445 0.01424 0.00000 0.05461 0.05762 -1.42683 D13 -0.05658 0.01178 0.00000 0.05748 0.05885 0.00227 D14 -0.19690 -0.00955 0.00000 -0.03302 -0.03532 -0.23222 D15 1.69280 0.01272 0.00000 0.06879 0.07183 1.76463 D16 3.12066 0.01026 0.00000 0.07166 0.07306 -3.08946 D17 2.05522 0.01262 0.00000 0.14497 0.14281 2.19803 D18 -2.18739 0.00704 0.00000 0.11664 0.11668 -2.07071 D19 -0.09769 0.01111 0.00000 0.14920 0.14731 0.04962 D20 0.42710 -0.00133 0.00000 0.08687 0.08440 0.51150 D21 2.46767 -0.00690 0.00000 0.05855 0.05827 2.52594 D22 -1.72581 -0.00284 0.00000 0.09110 0.08890 -1.63691 D23 -1.26757 -0.00544 0.00000 0.05803 0.05772 -1.20985 D24 0.77300 -0.01102 0.00000 0.02971 0.03159 0.80459 D25 2.86270 -0.00696 0.00000 0.06226 0.06222 2.92492 D26 0.01506 -0.01077 0.00000 0.01622 0.01661 0.03167 D27 2.10806 -0.00674 0.00000 0.03901 0.03716 2.14521 D28 -2.13544 -0.01221 0.00000 0.00383 0.00484 -2.13060 D29 -2.94667 0.00705 0.00000 0.11648 0.11633 -2.83035 D30 -0.85368 0.01107 0.00000 0.13927 0.13687 -0.71680 D31 1.18601 0.00561 0.00000 0.10409 0.10456 1.29057 D32 1.64278 0.00296 0.00000 0.08084 0.08193 1.72471 D33 -2.54741 0.00699 0.00000 0.10364 0.10248 -2.44493 D34 -0.50772 0.00153 0.00000 0.06846 0.07017 -0.43756 D35 0.03909 0.00079 0.00000 -0.07500 -0.07811 -0.03902 D36 -1.95687 0.00616 0.00000 -0.01707 -0.01824 -1.97511 D37 2.00629 -0.00584 0.00000 -0.09677 -0.09859 1.90770 D38 -1.93939 0.00655 0.00000 -0.00783 -0.00871 -1.94810 D39 2.34784 0.01191 0.00000 0.05009 0.05116 2.39900 D40 0.02781 -0.00008 0.00000 -0.02960 -0.02919 -0.00138 D41 2.02932 -0.00547 0.00000 -0.11000 -0.11244 1.91688 D42 0.03336 -0.00010 0.00000 -0.05208 -0.05257 -0.01921 D43 -2.28667 -0.01210 0.00000 -0.13177 -0.13292 -2.41959 Item Value Threshold Converged? Maximum Force 0.049677 0.000450 NO RMS Force 0.013465 0.000300 NO Maximum Displacement 0.169592 0.001800 NO RMS Displacement 0.063374 0.001200 NO Predicted change in Energy=-3.353734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030950 1.600754 -0.700352 2 1 0 0.083886 2.563469 -1.219935 3 6 0 0.041015 1.586411 0.692256 4 1 0 0.108030 2.537942 1.230630 5 6 0 0.011736 0.404968 -1.432316 6 1 0 -1.026150 0.039588 -1.412209 7 1 0 0.252081 0.509743 -2.496476 8 6 0 0.026440 0.377899 1.409260 9 1 0 0.313033 0.467069 2.463949 10 1 0 -1.028668 0.058416 1.439854 11 6 0 0.024138 -1.772380 -0.700577 12 1 0 -0.865187 -2.111006 -1.235904 13 1 0 0.954987 -2.137092 -1.142607 14 6 0 -0.009975 -1.752683 0.704222 15 1 0 0.892861 -2.122601 1.198898 16 1 0 -0.927169 -2.076445 1.201306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095258 0.000000 3 C 1.392717 2.147778 0.000000 4 H 2.147779 2.450817 1.095330 0.000000 5 C 1.402157 2.170124 2.431146 3.413229 0.000000 6 H 2.015302 2.763897 2.821396 3.809558 1.100507 7 H 2.113117 2.423971 3.372206 4.245664 1.095983 8 C 2.438413 3.419456 1.405279 2.168952 2.841743 9 H 3.373071 4.244808 2.113248 2.419011 3.908390 10 H 2.842899 3.819364 2.009451 2.735673 3.074394 11 C 3.373141 4.367252 3.636172 4.723926 2.297050 12 H 3.855780 4.769876 4.267305 5.351977 2.671647 13 H 3.875684 4.781220 4.250475 5.310888 2.726852 14 C 3.635938 4.726559 3.339505 4.324407 3.036564 15 H 4.267717 5.335208 3.839154 4.726270 3.753435 16 H 4.249245 5.330426 3.822699 4.729172 3.738304 6 7 8 9 10 6 H 0.000000 7 H 1.740849 0.000000 8 C 3.030361 3.914469 0.000000 9 H 4.123196 4.960982 1.096565 0.000000 10 H 2.852125 4.163977 1.102841 1.736643 0.000000 11 C 2.211957 2.912953 3.012493 3.887520 3.006935 12 H 2.163804 3.115390 3.739858 4.660856 3.448593 13 H 2.955592 3.054958 3.701270 4.494552 3.927371 14 C 2.953663 3.928321 2.244501 2.851013 2.204307 15 H 3.895580 4.582098 2.654701 2.939889 2.916705 16 H 3.364201 4.663967 2.641291 3.098682 2.150544 11 12 13 14 15 11 C 0.000000 12 H 1.091852 0.000000 13 H 1.093108 1.822750 0.000000 14 C 1.405351 2.150318 2.118891 0.000000 15 H 2.117861 3.003186 2.342373 1.093919 0.000000 16 H 2.148161 2.438242 3.006678 1.092317 1.820617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600417 -0.678858 -0.024471 2 1 0 -2.569625 -1.187193 -0.067135 3 6 0 -1.570090 0.713507 -0.032224 4 1 0 -2.516045 1.262956 -0.087213 5 6 0 -0.413032 -1.424611 -0.020463 6 1 0 -0.035425 -1.410708 1.013140 7 1 0 -0.532888 -2.487029 -0.261466 8 6 0 -0.353279 1.416486 -0.030425 9 1 0 -0.433568 2.472680 -0.314085 10 1 0 -0.021241 1.441371 1.020950 11 6 0 1.772341 -0.718029 -0.056877 12 1 0 2.115052 -1.258929 0.827497 13 1 0 2.121089 -1.162457 -0.992688 14 6 0 1.769287 0.686835 -0.020037 15 1 0 2.134398 1.178935 -0.926232 16 1 0 2.109398 1.178393 0.894212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9120903 2.8654682 1.8865451 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 137.7053694794 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001650 -0.002094 0.006885 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.234104138852 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0110 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.54D-01 Max=4.88D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.36D-02 Max=3.48D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.66D-03 Max=8.05D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.18D-03 Max=1.76D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.83D-04 Max=1.91D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.89D-05 Max=5.89D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.74D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.62D-06 Max=5.07D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 45 RMS=7.90D-07 Max=3.59D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=8.67D-08 Max=7.27D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=9.46D-09 Max=6.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 73.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.014905714 -0.011968896 0.031349013 2 1 0.010516609 0.002491487 -0.003302407 3 6 0.014897740 -0.011852959 -0.031582729 4 1 0.010688819 0.002413787 0.003151984 5 6 -0.052294351 0.008305859 -0.023061823 6 1 -0.005683763 -0.018869082 0.008399526 7 1 0.020050480 -0.009520500 -0.003839571 8 6 -0.052297268 0.009260518 0.025039620 9 1 0.019934005 -0.009732735 0.002957074 10 1 -0.006930463 -0.018105616 -0.008294935 11 6 0.011667903 0.005795460 0.028000793 12 1 -0.006451468 0.011962966 -0.006587675 13 1 0.006719433 0.011899643 -0.008818452 14 6 0.014646682 0.004363160 -0.027955552 15 1 0.006470214 0.011623140 0.008646073 16 1 -0.006840285 0.011933768 0.005899062 ------------------------------------------------------------------- Cartesian Forces: Max 0.052297268 RMS 0.017439243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028103597 RMS 0.009189988 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19702 0.00004 0.00149 0.00486 0.00906 Eigenvalues --- 0.01292 0.01458 0.01717 0.01826 0.02027 Eigenvalues --- 0.02158 0.02847 0.03196 0.03320 0.03589 Eigenvalues --- 0.04876 0.05075 0.05929 0.05950 0.06750 Eigenvalues --- 0.07317 0.08639 0.10183 0.10653 0.10904 Eigenvalues --- 0.11278 0.11944 0.15307 0.33894 0.34190 Eigenvalues --- 0.35426 0.35516 0.36139 0.36541 0.36683 Eigenvalues --- 0.37369 0.37461 0.38443 0.44360 0.58019 Eigenvalues --- 0.58345 0.70528 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A11 R14 1 -0.56165 -0.54862 0.20592 0.20344 0.18772 D15 R2 D5 R5 R3 1 -0.16265 -0.15944 0.15889 0.14352 0.14290 RFO step: Lambda0=1.888762551D-03 Lambda=-6.01004382D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.06758217 RMS(Int)= 0.00423734 Iteration 2 RMS(Cart)= 0.00394702 RMS(Int)= 0.00256150 Iteration 3 RMS(Cart)= 0.00001288 RMS(Int)= 0.00256148 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00256148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06974 0.00426 0.00000 0.01224 0.01224 2.08198 R2 2.63185 -0.00872 0.00000 0.00120 0.00125 2.63310 R3 2.64969 0.00245 0.00000 -0.02767 -0.02765 2.62204 R4 2.06987 0.00430 0.00000 0.01231 0.01231 2.08218 R5 2.65559 0.00210 0.00000 -0.02878 -0.02874 2.62685 R6 2.07966 0.01178 0.00000 0.00996 0.00996 2.08962 R7 2.07111 0.00721 0.00000 0.00489 0.00489 2.07600 R8 4.34080 -0.02810 0.00000 -0.05447 -0.05450 4.28630 R9 2.07221 0.00726 0.00000 0.00504 0.00504 2.07724 R10 2.08407 0.01165 0.00000 0.00872 0.00872 2.09279 R11 4.24149 -0.02693 0.00000 -0.03249 -0.03250 4.20900 R12 2.06330 0.00477 0.00000 0.00946 0.00946 2.07276 R13 2.06567 0.00532 0.00000 0.00677 0.00677 2.07244 R14 2.65573 -0.01343 0.00000 -0.04736 -0.04741 2.60832 R15 2.06721 0.00532 0.00000 0.00671 0.00671 2.07392 R16 2.06418 0.00489 0.00000 0.00960 0.00960 2.07378 A1 2.07494 -0.00268 0.00000 -0.02446 -0.02387 2.05107 A2 2.09744 -0.00649 0.00000 -0.02419 -0.02364 2.07380 A3 2.10982 0.00916 0.00000 0.04765 0.04628 2.15611 A4 2.07485 -0.00266 0.00000 -0.02461 -0.02405 2.05080 A5 2.11643 0.00901 0.00000 0.04625 0.04491 2.16134 A6 2.09085 -0.00636 0.00000 -0.02269 -0.02213 2.06872 A7 1.86140 0.00963 0.00000 0.07984 0.07738 1.93878 A8 2.00682 0.01776 0.00000 0.06892 0.06123 2.06805 A9 2.26791 -0.01721 0.00000 -0.07827 -0.08129 2.18662 A10 1.82999 0.00422 0.00000 0.04891 0.04355 1.87354 A11 1.24988 -0.00617 0.00000 -0.02666 -0.02081 1.22907 A12 1.98094 -0.00443 0.00000 -0.02565 -0.02794 1.95300 A13 2.00214 0.01752 0.00000 0.06816 0.06037 2.06251 A14 1.84752 0.01017 0.00000 0.08420 0.08181 1.92933 A15 2.28661 -0.01727 0.00000 -0.08128 -0.08420 2.20241 A16 1.82030 0.00450 0.00000 0.05162 0.04618 1.86647 A17 1.96444 -0.00436 0.00000 -0.02356 -0.02601 1.93843 A18 1.28513 -0.00598 0.00000 -0.02949 -0.02362 1.26151 A19 1.70459 -0.01026 0.00000 -0.06081 -0.06031 1.64428 A20 1.76404 -0.01102 0.00000 -0.08572 -0.08548 1.67856 A21 1.88075 0.00822 0.00000 0.03475 0.03387 1.91462 A22 1.97345 0.00156 0.00000 0.01350 0.00801 1.98146 A23 2.06539 0.00220 0.00000 0.01109 0.01104 2.07643 A24 2.01481 0.00460 0.00000 0.04832 0.04807 2.06288 A25 1.90382 0.00793 0.00000 0.02916 0.02827 1.93210 A26 1.73712 -0.01132 0.00000 -0.08433 -0.08370 1.65342 A27 1.72342 -0.00959 0.00000 -0.05583 -0.05548 1.66794 A28 2.01225 0.00498 0.00000 0.04968 0.04916 2.06141 A29 2.06136 0.00191 0.00000 0.01055 0.01044 2.07180 A30 1.96816 0.00158 0.00000 0.01403 0.00896 1.97712 D1 -0.00671 -0.00002 0.00000 0.00013 0.00005 -0.00666 D2 -3.09889 0.00035 0.00000 0.02541 0.02502 -3.07387 D3 3.08730 -0.00029 0.00000 -0.02486 -0.02476 3.06254 D4 -0.00488 0.00008 0.00000 0.00042 0.00021 -0.00467 D5 -1.81725 -0.01417 0.00000 -0.12682 -0.13151 -1.94875 D6 0.20300 0.00730 0.00000 0.02482 0.02897 0.23197 D7 3.07511 -0.01112 0.00000 -0.14356 -0.14353 2.93158 D8 1.37253 -0.01401 0.00000 -0.10153 -0.10642 1.26611 D9 -2.89040 0.00746 0.00000 0.05010 0.05405 -2.83635 D10 -0.01830 -0.01096 0.00000 -0.11827 -0.11844 -0.13674 D11 2.85951 -0.00746 0.00000 -0.04827 -0.05219 2.80731 D12 -1.42683 0.01360 0.00000 0.10351 0.10855 -1.31827 D13 0.00227 0.01133 0.00000 0.12146 0.12130 0.12357 D14 -0.23222 -0.00719 0.00000 -0.02273 -0.02696 -0.25918 D15 1.76463 0.01387 0.00000 0.12904 0.13379 1.89842 D16 -3.08946 0.01160 0.00000 0.14700 0.14654 -2.94293 D17 2.19803 0.01056 0.00000 0.10399 0.10089 2.29893 D18 -2.07071 0.00665 0.00000 0.08032 0.08036 -1.99035 D19 0.04962 0.00990 0.00000 0.10739 0.10543 0.15505 D20 0.51150 -0.00132 0.00000 0.00101 -0.00114 0.51036 D21 2.52594 -0.00523 0.00000 -0.02266 -0.02167 2.50427 D22 -1.63691 -0.00198 0.00000 0.00441 0.00339 -1.63352 D23 -1.20985 -0.00485 0.00000 -0.05049 -0.04998 -1.25983 D24 0.80459 -0.00876 0.00000 -0.07416 -0.07051 0.73408 D25 2.92492 -0.00551 0.00000 -0.04709 -0.04545 2.87948 D26 0.03167 -0.01017 0.00000 -0.10885 -0.10682 -0.07515 D27 2.14521 -0.00705 0.00000 -0.08337 -0.08304 2.06217 D28 -2.13060 -0.01067 0.00000 -0.10399 -0.10096 -2.23156 D29 -2.83035 0.00544 0.00000 0.04605 0.04435 -2.78600 D30 -0.71680 0.00857 0.00000 0.07153 0.06813 -0.64868 D31 1.29057 0.00495 0.00000 0.05091 0.05021 1.34078 D32 1.72471 0.00169 0.00000 -0.00553 -0.00451 1.72020 D33 -2.44493 0.00482 0.00000 0.01994 0.01926 -2.42567 D34 -0.43756 0.00119 0.00000 -0.00068 0.00135 -0.43621 D35 -0.03902 -0.00057 0.00000 -0.00247 -0.00226 -0.04128 D36 -1.97511 0.00562 0.00000 0.05575 0.05637 -1.91875 D37 1.90770 -0.00604 0.00000 -0.04676 -0.04702 1.86068 D38 -1.94810 0.00551 0.00000 0.04410 0.04454 -1.90356 D39 2.39900 0.01170 0.00000 0.10231 0.10317 2.50217 D40 -0.00138 0.00004 0.00000 -0.00020 -0.00021 -0.00159 D41 1.91688 -0.00638 0.00000 -0.05966 -0.05999 1.85689 D42 -0.01921 -0.00019 0.00000 -0.00144 -0.00136 -0.02057 D43 -2.41959 -0.01185 0.00000 -0.10396 -0.10475 -2.52433 Item Value Threshold Converged? Maximum Force 0.028104 0.000450 NO RMS Force 0.009190 0.000300 NO Maximum Displacement 0.268245 0.001800 NO RMS Displacement 0.068999 0.001200 NO Predicted change in Energy=-3.645922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037527 1.543764 -0.700285 2 1 0 0.180250 2.513936 -1.202498 3 6 0 0.047776 1.532430 0.693008 4 1 0 0.204456 2.493557 1.208516 5 6 0 -0.058329 0.397001 -1.475506 6 1 0 -1.078456 -0.027619 -1.433225 7 1 0 0.228785 0.454722 -2.534324 8 6 0 -0.041968 0.375474 1.458313 9 1 0 0.289066 0.419002 2.505610 10 1 0 -1.081248 -0.007050 1.464011 11 6 0 0.034964 -1.728195 -0.688345 12 1 0 -0.855035 -2.057049 -1.238671 13 1 0 0.977754 -1.995143 -1.180902 14 6 0 0.000926 -1.715209 0.691439 15 1 0 0.913983 -1.991921 1.233837 16 1 0 -0.918441 -2.033649 1.199022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101735 0.000000 3 C 1.393377 2.138655 0.000000 4 H 2.138572 2.411221 1.101845 0.000000 5 C 1.387524 2.147759 2.450084 3.415930 0.000000 6 H 2.062004 2.845536 2.867580 3.870527 1.105780 7 H 2.141563 2.452851 3.407329 4.262193 1.098572 8 C 2.455763 3.420865 1.390070 2.146951 2.933944 9 H 3.406776 4.260358 2.140904 2.448140 3.996305 10 H 2.888055 3.880337 2.058917 2.823357 3.138532 11 C 3.271982 4.275644 3.541182 4.631414 2.268211 12 H 3.748651 4.686899 4.175022 5.274396 2.590982 13 H 3.693086 4.579112 4.101240 5.143513 2.623473 14 C 3.543888 4.637328 3.247977 4.245291 3.026647 15 H 4.124327 5.174634 3.669314 4.541319 3.740706 16 H 4.161626 5.258797 3.729148 4.664395 3.714963 6 7 8 9 10 6 H 0.000000 7 H 1.775937 0.000000 8 C 3.098029 4.002592 0.000000 9 H 4.193328 5.040421 1.099231 0.000000 10 H 2.897310 4.232742 1.107456 1.773192 0.000000 11 C 2.164834 2.865367 3.006573 3.856990 2.973365 12 H 2.050940 3.026941 3.721823 4.632433 3.399729 13 H 2.857064 2.897333 3.691221 4.460129 3.897122 14 C 2.920140 3.894363 2.227305 2.815865 2.164665 15 H 3.865425 4.544733 2.562965 2.796512 2.823763 16 H 3.313379 4.630981 2.576686 3.029975 2.050324 11 12 13 14 15 11 C 0.000000 12 H 1.096859 0.000000 13 H 1.096689 1.834743 0.000000 14 C 1.380265 2.138889 2.130309 0.000000 15 H 2.130026 3.040882 2.415583 1.097470 0.000000 16 H 2.136454 2.438629 3.043201 1.097397 1.833230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548601 -0.678807 -0.039131 2 1 0 -2.526830 -1.168701 -0.169102 3 6 0 -1.520208 0.714261 -0.046581 4 1 0 -2.477023 1.241928 -0.188474 5 6 0 -0.410253 -1.468314 0.038750 6 1 0 0.029301 -1.433612 1.052819 7 1 0 -0.485118 -2.525677 -0.249762 8 6 0 -0.352730 1.465048 0.028316 9 1 0 -0.388019 2.513559 -0.299840 10 1 0 0.044556 1.463643 1.062058 11 6 0 1.722962 -0.707179 -0.083101 12 1 0 2.057602 -1.263559 0.800957 13 1 0 1.970390 -1.200817 -1.030638 14 6 0 1.727502 0.672578 -0.045951 15 1 0 1.997897 1.213625 -0.961699 16 1 0 2.065212 1.174085 0.869868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7385090 3.0269381 1.9325300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 138.2269848411 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000126 -0.002912 0.000344 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.197553504537 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0093 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.28D-01 Max=5.04D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.38D-02 Max=3.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.88D-03 Max=8.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.84D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.09D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.02D-05 Max=3.60D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.19D-05 Max=1.60D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.31D-06 Max=3.90D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=5.90D-07 Max=2.97D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.76D-08 Max=4.14D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=8.07D-09 Max=4.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 69.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.010151412 -0.007356875 0.013425004 2 1 0.011186588 0.000053436 -0.001035597 3 6 0.010422951 -0.007509665 -0.013569049 4 1 0.011409478 -0.000025340 0.000808116 5 6 -0.047039810 0.010113029 -0.016979243 6 1 0.000296650 -0.011815518 0.007015490 7 1 0.014200019 -0.005352702 0.000689757 8 6 -0.046863232 0.011855278 0.018973427 9 1 0.013870441 -0.005426734 -0.001230578 10 1 -0.000438790 -0.011779386 -0.007383248 11 6 0.011192416 -0.004709332 0.011292300 12 1 -0.003380799 0.008498774 -0.003960142 13 1 0.003033139 0.010679781 -0.004906423 14 6 0.012549900 -0.006123090 -0.011356151 15 1 0.003028445 0.010344181 0.004648741 16 1 -0.003618808 0.008554161 0.003567598 ------------------------------------------------------------------- Cartesian Forces: Max 0.047039810 RMS 0.013040385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013199272 RMS 0.006108285 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15679 0.00012 0.00159 0.00803 0.00866 Eigenvalues --- 0.01369 0.01604 0.01830 0.01891 0.02073 Eigenvalues --- 0.02164 0.02853 0.03155 0.03287 0.03477 Eigenvalues --- 0.04975 0.05352 0.05913 0.05975 0.06302 Eigenvalues --- 0.06903 0.07972 0.10460 0.11036 0.11324 Eigenvalues --- 0.11615 0.11747 0.14731 0.33366 0.33604 Eigenvalues --- 0.34866 0.34953 0.35237 0.35800 0.36429 Eigenvalues --- 0.36784 0.37028 0.37813 0.46572 0.61483 Eigenvalues --- 0.63208 0.71355 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A11 D15 1 0.55948 0.54589 -0.21678 -0.21320 0.17380 D5 R14 D12 R2 D8 1 -0.16902 -0.15687 0.15456 0.15257 -0.14940 RFO step: Lambda0=1.853708024D-04 Lambda=-4.39502133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.08709931 RMS(Int)= 0.00771603 Iteration 2 RMS(Cart)= 0.00849297 RMS(Int)= 0.00373325 Iteration 3 RMS(Cart)= 0.00006111 RMS(Int)= 0.00373289 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00373289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08198 0.00197 0.00000 0.00938 0.00938 2.09136 R2 2.63310 -0.00248 0.00000 -0.00027 -0.00036 2.63274 R3 2.62204 0.00099 0.00000 -0.01901 -0.01902 2.60302 R4 2.08218 0.00198 0.00000 0.00943 0.00943 2.09161 R5 2.62685 0.00078 0.00000 -0.02046 -0.02055 2.60630 R6 2.08962 0.00453 0.00000 0.00101 0.00101 2.09063 R7 2.07600 0.00277 0.00000 0.00044 0.00044 2.07644 R8 4.28630 -0.01320 0.00000 -0.06284 -0.06277 4.22352 R9 2.07724 0.00279 0.00000 0.00052 0.00052 2.07776 R10 2.09279 0.00444 0.00000 -0.00070 -0.00070 2.09209 R11 4.20900 -0.01186 0.00000 -0.03718 -0.03718 4.17182 R12 2.07276 0.00218 0.00000 0.00626 0.00626 2.07903 R13 2.07244 0.00221 0.00000 0.00227 0.00227 2.07471 R14 2.60832 -0.00306 0.00000 -0.02067 -0.02058 2.58775 R15 2.07392 0.00221 0.00000 0.00220 0.00220 2.07611 R16 2.07378 0.00220 0.00000 0.00607 0.00607 2.07985 A1 2.05107 -0.00215 0.00000 -0.02629 -0.02471 2.02636 A2 2.07380 -0.00374 0.00000 -0.02538 -0.02388 2.04992 A3 2.15611 0.00582 0.00000 0.04973 0.04629 2.20240 A4 2.05080 -0.00215 0.00000 -0.02651 -0.02492 2.02588 A5 2.16134 0.00573 0.00000 0.04868 0.04515 2.20649 A6 2.06872 -0.00365 0.00000 -0.02418 -0.02261 2.04612 A7 1.93878 0.00658 0.00000 0.08089 0.08119 2.01997 A8 2.06805 0.00856 0.00000 0.04464 0.03037 2.09841 A9 2.18662 -0.01118 0.00000 -0.09608 -0.10425 2.08238 A10 1.87354 0.00265 0.00000 0.04745 0.04304 1.91658 A11 1.22907 -0.00132 0.00000 0.03137 0.04037 1.26944 A12 1.95300 -0.00326 0.00000 -0.03513 -0.04162 1.91137 A13 2.06251 0.00840 0.00000 0.04346 0.02911 2.09162 A14 1.92933 0.00708 0.00000 0.08740 0.08739 2.01672 A15 2.20241 -0.01133 0.00000 -0.09967 -0.10746 2.09495 A16 1.86647 0.00288 0.00000 0.05084 0.04603 1.91250 A17 1.93843 -0.00316 0.00000 -0.03225 -0.03881 1.89962 A18 1.26151 -0.00148 0.00000 0.02319 0.03228 1.29379 A19 1.64428 -0.00627 0.00000 -0.05026 -0.04908 1.59520 A20 1.67856 -0.00813 0.00000 -0.08509 -0.08412 1.59444 A21 1.91462 0.00460 0.00000 0.03364 0.03168 1.94630 A22 1.98146 0.00028 0.00000 0.01139 0.00693 1.98840 A23 2.07643 0.00102 0.00000 -0.00205 -0.00172 2.07471 A24 2.06288 0.00398 0.00000 0.04687 0.04628 2.10916 A25 1.93210 0.00429 0.00000 0.02857 0.02649 1.95859 A26 1.65342 -0.00814 0.00000 -0.08244 -0.08103 1.57239 A27 1.66794 -0.00584 0.00000 -0.04713 -0.04619 1.62175 A28 2.06141 0.00414 0.00000 0.04724 0.04638 2.10778 A29 2.07180 0.00087 0.00000 -0.00217 -0.00183 2.06997 A30 1.97712 0.00039 0.00000 0.01296 0.00880 1.98592 D1 -0.00666 -0.00001 0.00000 0.00065 0.00055 -0.00611 D2 -3.07387 0.00129 0.00000 0.03419 0.03361 -3.04026 D3 3.06254 -0.00126 0.00000 -0.03233 -0.03208 3.03046 D4 -0.00467 0.00004 0.00000 0.00121 0.00098 -0.00369 D5 -1.94875 -0.01210 0.00000 -0.15079 -0.15558 -2.10434 D6 0.23197 0.00507 0.00000 0.02987 0.03307 0.26504 D7 2.93158 -0.01170 0.00000 -0.21687 -0.21607 2.71551 D8 1.26611 -0.01090 0.00000 -0.11742 -0.12258 1.14354 D9 -2.83635 0.00626 0.00000 0.06324 0.06608 -2.77027 D10 -0.13674 -0.01051 0.00000 -0.18350 -0.18307 -0.31980 D11 2.80731 -0.00619 0.00000 -0.06011 -0.06289 2.74443 D12 -1.31827 0.01091 0.00000 0.12368 0.12909 -1.18918 D13 0.12357 0.01070 0.00000 0.18517 0.18421 0.30777 D14 -0.25918 -0.00494 0.00000 -0.02620 -0.02944 -0.28862 D15 1.89842 0.01216 0.00000 0.15759 0.16254 2.06096 D16 -2.94293 0.01195 0.00000 0.21908 0.21765 -2.72528 D17 2.29893 0.00868 0.00000 0.14468 0.13949 2.43841 D18 -1.99035 0.00695 0.00000 0.13758 0.13486 -1.85549 D19 0.15505 0.00905 0.00000 0.16004 0.15539 0.31043 D20 0.51036 -0.00097 0.00000 0.00395 0.00292 0.51328 D21 2.50427 -0.00269 0.00000 -0.00314 -0.00171 2.50256 D22 -1.63352 -0.00060 0.00000 0.01931 0.01882 -1.61470 D23 -1.25983 -0.00439 0.00000 -0.06941 -0.06735 -1.32718 D24 0.73408 -0.00611 0.00000 -0.07650 -0.07198 0.66211 D25 2.87948 -0.00402 0.00000 -0.05405 -0.05145 2.82803 D26 -0.07515 -0.00922 0.00000 -0.16149 -0.15686 -0.23201 D27 2.06217 -0.00720 0.00000 -0.14011 -0.13714 1.92503 D28 -2.23156 -0.00876 0.00000 -0.14512 -0.14002 -2.37158 D29 -2.78600 0.00391 0.00000 0.05084 0.04828 -2.73771 D30 -0.64868 0.00593 0.00000 0.07222 0.06800 -0.58068 D31 1.34078 0.00437 0.00000 0.06721 0.06512 1.40590 D32 1.72020 0.00044 0.00000 -0.02057 -0.02004 1.70016 D33 -2.42567 0.00247 0.00000 0.00081 -0.00032 -2.42599 D34 -0.43621 0.00091 0.00000 -0.00420 -0.00320 -0.43941 D35 -0.04128 -0.00031 0.00000 -0.00219 -0.00189 -0.04317 D36 -1.91875 0.00474 0.00000 0.05612 0.05706 -1.86168 D37 1.86068 -0.00425 0.00000 -0.04366 -0.04365 1.81702 D38 -1.90356 0.00391 0.00000 0.03940 0.03967 -1.86388 D39 2.50217 0.00896 0.00000 0.09771 0.09862 2.60079 D40 -0.00159 -0.00003 0.00000 -0.00207 -0.00209 -0.00369 D41 1.85689 -0.00519 0.00000 -0.06047 -0.06103 1.79586 D42 -0.02057 -0.00014 0.00000 -0.00216 -0.00208 -0.02265 D43 -2.52433 -0.00913 0.00000 -0.10194 -0.10280 -2.62713 Item Value Threshold Converged? Maximum Force 0.013199 0.000450 NO RMS Force 0.006108 0.000300 NO Maximum Displacement 0.341685 0.001800 NO RMS Displacement 0.092439 0.001200 NO Predicted change in Energy=-3.289835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048164 1.472594 -0.699562 2 1 0 0.334543 2.425990 -1.183095 3 6 0 0.057841 1.464718 0.693567 4 1 0 0.356891 2.411161 1.183357 5 6 0 -0.168361 0.385663 -1.517538 6 1 0 -1.178307 -0.062678 -1.463403 7 1 0 0.177015 0.400689 -2.560543 8 6 0 -0.150997 0.371248 1.507748 9 1 0 0.233954 0.374517 2.537656 10 1 0 -1.177536 -0.043157 1.496712 11 6 0 0.064363 -1.674844 -0.683665 12 1 0 -0.819791 -2.027154 -1.235507 13 1 0 1.010520 -1.814330 -1.222828 14 6 0 0.030529 -1.669398 0.685282 15 1 0 0.946933 -1.825737 1.270735 16 1 0 -0.883750 -2.015231 1.191085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106698 0.000000 3 C 1.393185 2.126610 0.000000 4 H 2.126407 2.366604 1.106834 0.000000 5 C 1.377457 2.127839 2.470731 3.416631 0.000000 6 H 2.108257 2.925877 2.917794 3.934724 1.106315 7 H 2.151473 2.454389 3.425725 4.253369 1.098803 8 C 2.474843 3.420285 1.379195 2.127069 3.025371 9 H 3.423430 4.250018 2.149469 2.448910 4.075118 10 H 2.936573 3.945179 2.108290 2.911415 3.207495 11 C 3.147520 4.139960 3.428361 4.501864 2.234993 12 H 3.645383 4.600622 4.084695 5.189810 2.515072 13 H 3.464651 4.294047 3.915651 4.906296 2.513282 14 C 3.433688 4.511703 3.134245 4.123779 3.019147 15 H 3.945737 4.947068 3.456978 4.278679 3.729428 16 H 4.075284 5.181256 3.639253 4.596977 3.689541 6 7 8 9 10 6 H 0.000000 7 H 1.804251 0.000000 8 C 3.173546 4.081599 0.000000 9 H 4.265454 5.098584 1.099504 0.000000 10 H 2.960179 4.300363 1.107085 1.802865 0.000000 11 C 2.179747 2.800570 3.005855 3.821721 2.993119 12 H 2.009884 2.940027 3.704736 4.595124 3.395474 13 H 2.813739 2.718551 3.685366 4.419881 3.914146 14 C 2.942733 3.852544 2.207632 2.765910 2.182315 15 H 3.885940 4.497603 2.467462 2.637147 2.782449 16 H 3.308404 4.586568 2.516443 2.961994 2.017125 11 12 13 14 15 11 C 0.000000 12 H 1.100173 0.000000 13 H 1.097891 1.842686 0.000000 14 C 1.369376 2.130837 2.149947 0.000000 15 H 2.149739 3.072967 2.494400 1.098632 0.000000 16 H 2.128256 2.427465 3.074996 1.100611 1.842187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484109 -0.678856 -0.067059 2 1 0 -2.447391 -1.149456 -0.341660 3 6 0 -1.458453 0.714076 -0.073856 4 1 0 -2.402440 1.216657 -0.359135 5 6 0 -0.404984 -1.511205 0.133115 6 1 0 0.057493 -1.465163 1.137071 7 1 0 -0.438038 -2.553129 -0.214261 8 6 0 -0.351910 1.513679 0.122041 9 1 0 -0.347089 2.544433 -0.260624 10 1 0 0.076021 1.494953 1.142904 11 6 0 1.662774 -0.703293 -0.125437 12 1 0 2.019762 -1.261654 0.752728 13 1 0 1.782642 -1.242010 -1.074532 14 6 0 1.675381 0.665529 -0.088599 15 1 0 1.826956 1.251048 -1.005761 16 1 0 2.039894 1.164738 0.822041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355062 3.2298743 1.9934848 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 138.8007441563 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000002 -0.003445 0.000217 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.164672407702 A.U. after 16 cycles NFock= 15 Conv=0.14D-08 -V/T= 1.0077 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.18D-01 Max=5.00D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.16D-02 Max=3.91D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.38D-03 Max=8.00D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.76D-03 Max=1.26D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.33D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.82D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.78D-06 Max=5.92D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.17D-06 Max=1.34D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 35 RMS=2.55D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.04D-08 Max=3.22D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=6.04D-09 Max=3.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 67.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.006811153 -0.002313749 0.002521781 2 1 0.009722452 -0.002064483 0.000250596 3 6 0.007172815 -0.002538322 -0.002689122 4 1 0.009919855 -0.002154501 -0.000474569 5 6 -0.036708582 0.007519857 -0.008809789 6 1 0.002015834 -0.006123773 0.005524751 7 1 0.008539249 -0.002368124 0.001670285 8 6 -0.036479996 0.009215162 0.010546097 9 1 0.008100064 -0.002346479 -0.001860295 10 1 0.001739104 -0.006497948 -0.006089265 11 6 0.009391943 -0.006493928 0.002033077 12 1 -0.001320928 0.004581305 -0.002174154 13 1 0.001222728 0.007450277 -0.001131294 14 6 0.009958935 -0.007819649 -0.002336542 15 1 0.001379185 0.007131252 0.000939328 16 1 -0.001463810 0.004823103 0.002079118 ------------------------------------------------------------------- Cartesian Forces: Max 0.036708582 RMS 0.009257516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010772857 RMS 0.004119216 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11627 0.00023 0.00178 0.00833 0.01083 Eigenvalues --- 0.01534 0.01727 0.01873 0.02048 0.02267 Eigenvalues --- 0.02348 0.02935 0.03214 0.03462 0.03545 Eigenvalues --- 0.04972 0.05561 0.05837 0.05918 0.06084 Eigenvalues --- 0.06533 0.07267 0.09767 0.11369 0.11585 Eigenvalues --- 0.11974 0.12120 0.14183 0.33522 0.33651 Eigenvalues --- 0.34536 0.34575 0.34653 0.35207 0.36514 Eigenvalues --- 0.36732 0.36799 0.37517 0.48581 0.63915 Eigenvalues --- 0.65221 0.72002 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A11 D15 1 0.55833 0.54720 -0.21184 -0.20884 0.18181 D5 D12 D8 D39 R2 1 -0.17675 0.16762 -0.16213 0.13960 0.13846 RFO step: Lambda0=7.134351370D-06 Lambda=-3.10980791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.10110114 RMS(Int)= 0.01430050 Iteration 2 RMS(Cart)= 0.01868280 RMS(Int)= 0.00488986 Iteration 3 RMS(Cart)= 0.00029192 RMS(Int)= 0.00488429 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00488429 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00488429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09136 0.00063 0.00000 0.00477 0.00477 2.09612 R2 2.63274 0.00011 0.00000 -0.00124 -0.00174 2.63099 R3 2.60302 0.00085 0.00000 -0.00830 -0.00854 2.59448 R4 2.09161 0.00063 0.00000 0.00477 0.00477 2.09638 R5 2.60630 0.00080 0.00000 -0.00963 -0.01001 2.59629 R6 2.09063 0.00091 0.00000 -0.00551 -0.00551 2.08512 R7 2.07644 0.00107 0.00000 0.00084 0.00084 2.07728 R8 4.22352 -0.00446 0.00000 -0.06854 -0.06826 4.15526 R9 2.07776 0.00109 0.00000 0.00082 0.00082 2.07858 R10 2.09209 0.00088 0.00000 -0.00703 -0.00703 2.08506 R11 4.17182 -0.00341 0.00000 -0.04304 -0.04293 4.12889 R12 2.07903 0.00069 0.00000 0.00314 0.00314 2.08216 R13 2.07471 0.00066 0.00000 -0.00012 -0.00012 2.07459 R14 2.58775 0.00000 0.00000 -0.00354 -0.00303 2.58471 R15 2.07611 0.00064 0.00000 -0.00041 -0.00041 2.07571 R16 2.07985 0.00066 0.00000 0.00278 0.00278 2.08263 A1 2.02636 -0.00127 0.00000 -0.01736 -0.01375 2.01261 A2 2.04992 -0.00168 0.00000 -0.01673 -0.01319 2.03673 A3 2.20240 0.00284 0.00000 0.03166 0.02418 2.22658 A4 2.02588 -0.00127 0.00000 -0.01749 -0.01385 2.01203 A5 2.20649 0.00279 0.00000 0.03060 0.02296 2.22945 A6 2.04612 -0.00163 0.00000 -0.01563 -0.01197 2.03415 A7 2.01997 0.00435 0.00000 0.07605 0.07953 2.09950 A8 2.09841 0.00222 0.00000 0.00405 -0.01407 2.08435 A9 2.08238 -0.00711 0.00000 -0.10944 -0.12314 1.95924 A10 1.91658 0.00171 0.00000 0.04358 0.04267 1.95925 A11 1.26944 0.00212 0.00000 0.09070 0.10024 1.36968 A12 1.91137 -0.00287 0.00000 -0.05983 -0.07017 1.84120 A13 2.09162 0.00213 0.00000 0.00331 -0.01435 2.07727 A14 2.01672 0.00469 0.00000 0.08141 0.08432 2.10105 A15 2.09495 -0.00724 0.00000 -0.11280 -0.12581 1.96914 A16 1.91250 0.00185 0.00000 0.04619 0.04454 1.95703 A17 1.89962 -0.00273 0.00000 -0.05492 -0.06486 1.83476 A18 1.29379 0.00175 0.00000 0.07842 0.08795 1.38174 A19 1.59520 -0.00303 0.00000 -0.03821 -0.03637 1.55883 A20 1.59444 -0.00460 0.00000 -0.05137 -0.04959 1.54485 A21 1.94630 0.00212 0.00000 0.02219 0.01819 1.96449 A22 1.98840 0.00008 0.00000 0.01097 0.00890 1.99730 A23 2.07471 -0.00001 0.00000 -0.01203 -0.01116 2.06355 A24 2.10916 0.00244 0.00000 0.03287 0.03219 2.14135 A25 1.95859 0.00195 0.00000 0.01992 0.01562 1.97421 A26 1.57239 -0.00452 0.00000 -0.04943 -0.04721 1.52518 A27 1.62175 -0.00291 0.00000 -0.03921 -0.03757 1.58418 A28 2.10778 0.00248 0.00000 0.03293 0.03209 2.13987 A29 2.06997 -0.00004 0.00000 -0.01130 -0.01035 2.05961 A30 1.98592 0.00019 0.00000 0.01249 0.01040 1.99632 D1 -0.00611 0.00002 0.00000 0.00161 0.00147 -0.00464 D2 -3.04026 0.00140 0.00000 0.03171 0.03152 -3.00875 D3 3.03046 -0.00133 0.00000 -0.02789 -0.02809 3.00237 D4 -0.00369 0.00005 0.00000 0.00221 0.00196 -0.00173 D5 -2.10434 -0.00890 0.00000 -0.16815 -0.17211 -2.27644 D6 0.26504 0.00271 0.00000 0.01373 0.01400 0.27904 D7 2.71551 -0.01071 0.00000 -0.27162 -0.26865 2.44686 D8 1.14354 -0.00756 0.00000 -0.13832 -0.14221 1.00133 D9 -2.77027 0.00405 0.00000 0.04356 0.04390 -2.72637 D10 -0.31980 -0.00938 0.00000 -0.24179 -0.23875 -0.55855 D11 2.74443 -0.00391 0.00000 -0.03741 -0.03776 2.70667 D12 -1.18918 0.00785 0.00000 0.14883 0.15291 -1.03627 D13 0.30777 0.00940 0.00000 0.24073 0.23712 0.54490 D14 -0.28862 -0.00254 0.00000 -0.00695 -0.00732 -0.29594 D15 2.06096 0.00923 0.00000 0.17929 0.18335 2.24431 D16 -2.72528 0.01077 0.00000 0.27119 0.26756 -2.45771 D17 2.43841 0.00677 0.00000 0.17670 0.16993 2.60834 D18 -1.85549 0.00657 0.00000 0.18436 0.17847 -1.67701 D19 0.31043 0.00766 0.00000 0.20228 0.19505 0.50549 D20 0.51328 -0.00016 0.00000 0.03156 0.03181 0.54509 D21 2.50256 -0.00036 0.00000 0.03923 0.04036 2.54292 D22 -1.61470 0.00073 0.00000 0.05715 0.05693 -1.55777 D23 -1.32718 -0.00325 0.00000 -0.05468 -0.05035 -1.37753 D24 0.66211 -0.00345 0.00000 -0.04702 -0.04181 0.62030 D25 2.82803 -0.00237 0.00000 -0.02910 -0.02523 2.80280 D26 -0.23201 -0.00775 0.00000 -0.20354 -0.19656 -0.42857 D27 1.92503 -0.00669 0.00000 -0.18570 -0.17993 1.74510 D28 -2.37158 -0.00683 0.00000 -0.17693 -0.17034 -2.54192 D29 -2.73771 0.00220 0.00000 0.02255 0.01895 -2.71876 D30 -0.58068 0.00327 0.00000 0.04040 0.03559 -0.54509 D31 1.40590 0.00313 0.00000 0.04917 0.04517 1.45107 D32 1.70016 -0.00081 0.00000 -0.05958 -0.05940 1.64076 D33 -2.42599 0.00026 0.00000 -0.04173 -0.04276 -2.46875 D34 -0.43941 0.00012 0.00000 -0.03296 -0.03318 -0.47259 D35 -0.04317 -0.00012 0.00000 -0.00120 -0.00088 -0.04405 D36 -1.86168 0.00293 0.00000 0.02977 0.03099 -1.83070 D37 1.81702 -0.00254 0.00000 -0.04436 -0.04431 1.77271 D38 -1.86388 0.00230 0.00000 0.03892 0.03917 -1.82471 D39 2.60079 0.00536 0.00000 0.06989 0.07103 2.67183 D40 -0.00369 -0.00011 0.00000 -0.00424 -0.00427 -0.00795 D41 1.79586 -0.00315 0.00000 -0.03290 -0.03375 1.76211 D42 -0.02265 -0.00010 0.00000 -0.00193 -0.00188 -0.02453 D43 -2.62713 -0.00557 0.00000 -0.07606 -0.07718 -2.70431 Item Value Threshold Converged? Maximum Force 0.010773 0.000450 NO RMS Force 0.004119 0.000300 NO Maximum Displacement 0.375673 0.001800 NO RMS Displacement 0.116821 0.001200 NO Predicted change in Energy=-2.639763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068072 1.395009 -0.698129 2 1 0 0.533341 2.283080 -1.172707 3 6 0 0.076829 1.390871 0.694099 4 1 0 0.552357 2.274294 1.167505 5 6 0 -0.311650 0.375806 -1.535981 6 1 0 -1.324184 -0.056577 -1.463134 7 1 0 0.081095 0.345669 -2.562232 8 6 0 -0.293538 0.368876 1.534306 9 1 0 0.131820 0.330769 2.547956 10 1 0 -1.317539 -0.040382 1.497595 11 6 0 0.117082 -1.605691 -0.684579 12 1 0 -0.751458 -2.012149 -1.227228 13 1 0 1.054835 -1.616420 -1.255307 14 6 0 0.084427 -1.607469 0.682801 15 1 0 0.994706 -1.642447 1.296549 16 1 0 -0.814183 -2.009190 1.178485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109220 0.000000 3 C 1.392262 2.118822 0.000000 4 H 2.118552 2.340306 1.109358 0.000000 5 C 1.372938 2.117468 2.480833 3.414616 0.000000 6 H 2.151909 3.001457 2.951542 3.984298 1.103398 7 H 2.139197 2.426699 3.419965 4.225236 1.099249 8 C 2.483441 3.416991 1.373897 2.116766 3.070349 9 H 3.416685 4.220909 2.136264 2.420699 4.108192 10 H 2.966727 3.994339 2.153683 2.993859 3.222981 11 C 3.001131 3.941331 3.298751 4.321338 2.198870 12 H 3.544051 4.483601 3.994759 5.080184 2.447670 13 H 3.217585 3.935083 3.714899 4.610873 2.432083 14 C 3.304861 4.333682 2.998370 3.939794 3.002208 15 H 3.750137 4.660455 3.225904 3.943752 3.715258 16 H 3.986054 5.076170 3.548090 4.496196 3.648160 6 7 8 9 10 6 H 0.000000 7 H 1.828832 0.000000 8 C 3.198108 4.113699 0.000000 9 H 4.284721 5.110462 1.099940 0.000000 10 H 2.960781 4.311311 1.103366 1.828019 0.000000 11 C 2.254585 2.708263 2.998495 3.768206 3.044702 12 H 2.051324 2.834552 3.674920 4.530061 3.410714 13 H 2.852374 2.550690 3.679871 4.371305 3.961126 14 C 2.999081 3.787479 2.184916 2.690319 2.255029 15 H 3.938031 4.435931 2.400316 2.490817 2.820196 16 H 3.324297 4.509972 2.460259 2.871547 2.057037 11 12 13 14 15 11 C 0.000000 12 H 1.101833 0.000000 13 H 1.097828 1.849347 0.000000 14 C 1.367771 2.123836 2.167495 0.000000 15 H 2.167128 3.091151 2.552697 1.098416 0.000000 16 H 2.121573 2.406532 3.093677 1.102081 1.849464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408269 -0.681959 -0.114231 2 1 0 -2.303905 -1.146037 -0.575574 3 6 0 -1.389170 0.710158 -0.120377 4 1 0 -2.269994 1.193977 -0.590213 5 6 0 -0.396123 -1.531478 0.258377 6 1 0 0.042482 -1.465266 1.268688 7 1 0 -0.379172 -2.557227 -0.136465 8 6 0 -0.356192 1.538586 0.246032 9 1 0 -0.309458 2.552594 -0.177609 10 1 0 0.058170 1.495474 1.267728 11 6 0 1.592094 -0.700631 -0.179480 12 1 0 1.997363 -1.249318 0.685816 13 1 0 1.591605 -1.269613 -1.118355 14 6 0 1.608788 0.666584 -0.144250 15 1 0 1.645464 1.281693 -1.053543 16 1 0 2.020676 1.156160 0.753105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3643404 3.4641870 2.0885545 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 139.5705836946 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000191 -0.002338 -0.001007 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.138744492488 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0065 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.03D-01 Max=4.83D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.83D-02 Max=3.89D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.49D-03 Max=7.12D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.59D-03 Max=1.19D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.04D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.21D-05 Max=1.65D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.64D-06 Max=4.67D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=9.87D-07 Max=1.15D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=2.20D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.36D-08 Max=1.82D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.48D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 64.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.003690765 0.001392067 -0.002529725 2 1 0.006804608 -0.003269794 0.000708956 3 6 0.004034082 0.001173617 0.002342322 4 1 0.006931281 -0.003353688 -0.000872244 5 6 -0.022204131 0.004392224 -0.002607504 6 1 0.001993662 -0.002764024 0.005044484 7 1 0.002741881 -0.000914811 0.000190581 8 6 -0.021950455 0.005538414 0.003843219 9 1 0.002342186 -0.000843971 -0.000122968 10 1 0.001843636 -0.003172729 -0.005576971 11 6 0.005480485 -0.004134296 -0.001481744 12 1 0.000094717 0.001762148 -0.001828646 13 1 0.001039354 0.003778006 0.001432038 14 6 0.005948056 -0.005260184 0.001052823 15 1 0.001231957 0.003638746 -0.001502195 16 1 -0.000022084 0.002038276 0.001907575 ------------------------------------------------------------------- Cartesian Forces: Max 0.022204131 RMS 0.005529110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007643292 RMS 0.002617538 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09182 0.00048 0.00267 0.00859 0.01288 Eigenvalues --- 0.01702 0.01846 0.02064 0.02316 0.02511 Eigenvalues --- 0.02704 0.03064 0.03317 0.03681 0.03878 Eigenvalues --- 0.04861 0.05428 0.05591 0.05767 0.06133 Eigenvalues --- 0.06256 0.07020 0.09299 0.10889 0.10959 Eigenvalues --- 0.12260 0.12468 0.13922 0.34050 0.34090 Eigenvalues --- 0.34212 0.34493 0.34552 0.34936 0.36657 Eigenvalues --- 0.36733 0.36858 0.37436 0.49532 0.64890 Eigenvalues --- 0.65063 0.72205 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A11 D15 1 -0.55860 -0.55175 0.18489 0.18300 -0.18266 D5 D12 D8 D39 D43 1 0.17807 -0.17454 0.16959 -0.16787 0.15879 RFO step: Lambda0=1.062046561D-04 Lambda=-1.90897371D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10936251 RMS(Int)= 0.01088662 Iteration 2 RMS(Cart)= 0.01563546 RMS(Int)= 0.00372762 Iteration 3 RMS(Cart)= 0.00018270 RMS(Int)= 0.00372515 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00372515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09612 -0.00007 0.00000 -0.00207 -0.00207 2.09405 R2 2.63099 0.00100 0.00000 -0.00173 -0.00333 2.62766 R3 2.59448 0.00100 0.00000 0.00327 0.00237 2.59684 R4 2.09638 -0.00007 0.00000 -0.00211 -0.00211 2.09427 R5 2.59629 0.00105 0.00000 0.00241 0.00141 2.59770 R6 2.08512 -0.00041 0.00000 -0.00607 -0.00607 2.07905 R7 2.07728 0.00083 0.00000 0.00245 0.00245 2.07973 R8 4.15526 -0.00049 0.00000 -0.07500 -0.07427 4.08099 R9 2.07858 0.00082 0.00000 0.00209 0.00209 2.08067 R10 2.08506 -0.00035 0.00000 -0.00642 -0.00642 2.07865 R11 4.12889 0.00014 0.00000 -0.05667 -0.05618 4.07271 R12 2.08216 0.00018 0.00000 0.00154 0.00154 2.08370 R13 2.07459 0.00011 0.00000 -0.00066 -0.00066 2.07394 R14 2.58471 0.00007 0.00000 0.00899 0.01059 2.59530 R15 2.07571 0.00007 0.00000 -0.00108 -0.00108 2.07462 R16 2.08263 0.00013 0.00000 0.00116 0.00116 2.08379 A1 2.01261 -0.00022 0.00000 0.00634 0.01084 2.02345 A2 2.03673 -0.00029 0.00000 0.00488 0.00955 2.04628 A3 2.22658 0.00042 0.00000 -0.01257 -0.02208 2.20450 A4 2.01203 -0.00023 0.00000 0.00625 0.01074 2.02277 A5 2.22945 0.00040 0.00000 -0.01336 -0.02298 2.20647 A6 2.03415 -0.00026 0.00000 0.00577 0.01055 2.04469 A7 2.09950 0.00246 0.00000 0.04064 0.04386 2.14335 A8 2.08435 -0.00047 0.00000 -0.01610 -0.02588 2.05847 A9 1.95924 -0.00405 0.00000 -0.09498 -0.10762 1.85162 A10 1.95925 0.00111 0.00000 0.03173 0.03323 1.99248 A11 1.36968 0.00252 0.00000 0.10197 0.10676 1.47643 A12 1.84120 -0.00254 0.00000 -0.06789 -0.07050 1.77069 A13 2.07727 -0.00044 0.00000 -0.01461 -0.02387 2.05340 A14 2.10105 0.00257 0.00000 0.04190 0.04480 2.14584 A15 1.96914 -0.00415 0.00000 -0.09670 -0.10887 1.86027 A16 1.95703 0.00115 0.00000 0.03267 0.03361 1.99065 A17 1.83476 -0.00237 0.00000 -0.06251 -0.06454 1.77023 A18 1.38174 0.00219 0.00000 0.09172 0.09630 1.47804 A19 1.55883 -0.00125 0.00000 -0.02117 -0.01898 1.53985 A20 1.54485 -0.00142 0.00000 0.00813 0.01060 1.55545 A21 1.96449 0.00053 0.00000 -0.00134 -0.00721 1.95728 A22 1.99730 0.00024 0.00000 0.00932 0.00916 2.00646 A23 2.06355 -0.00032 0.00000 -0.01063 -0.01036 2.05320 A24 2.14135 0.00096 0.00000 0.00778 0.00808 2.14944 A25 1.97421 0.00052 0.00000 -0.00107 -0.00721 1.96701 A26 1.52518 -0.00140 0.00000 0.00868 0.01146 1.53664 A27 1.58418 -0.00135 0.00000 -0.02610 -0.02405 1.56012 A28 2.13987 0.00098 0.00000 0.00848 0.00873 2.14860 A29 2.05961 -0.00029 0.00000 -0.00964 -0.00933 2.05029 A30 1.99632 0.00027 0.00000 0.00980 0.00961 2.00593 D1 -0.00464 0.00003 0.00000 0.00164 0.00147 -0.00317 D2 -3.00875 0.00094 0.00000 0.01318 0.01477 -2.99397 D3 3.00237 -0.00086 0.00000 -0.01015 -0.01218 2.99020 D4 -0.00173 0.00005 0.00000 0.00139 0.00112 -0.00061 D5 -2.27644 -0.00591 0.00000 -0.16139 -0.16393 -2.44038 D6 0.27904 0.00034 0.00000 -0.04426 -0.04443 0.23461 D7 2.44686 -0.00764 0.00000 -0.24773 -0.24416 2.20270 D8 1.00133 -0.00501 0.00000 -0.14952 -0.15017 0.85116 D9 -2.72637 0.00124 0.00000 -0.03239 -0.03067 -2.75704 D10 -0.55855 -0.00674 0.00000 -0.23587 -0.23039 -0.78895 D11 2.70667 -0.00106 0.00000 0.03962 0.03772 2.74439 D12 -1.03627 0.00533 0.00000 0.16047 0.16113 -0.87514 D13 0.54490 0.00669 0.00000 0.23454 0.22871 0.77360 D14 -0.29594 -0.00015 0.00000 0.05128 0.05120 -0.24474 D15 2.24431 0.00624 0.00000 0.17212 0.17461 2.41892 D16 -2.45771 0.00760 0.00000 0.24620 0.24219 -2.21553 D17 2.60834 0.00460 0.00000 0.17384 0.16998 2.77832 D18 -1.67701 0.00491 0.00000 0.18369 0.17942 -1.49760 D19 0.50549 0.00543 0.00000 0.19598 0.19168 0.69717 D20 0.54509 0.00100 0.00000 0.09260 0.09308 0.63817 D21 2.54292 0.00131 0.00000 0.10245 0.10252 2.64543 D22 -1.55777 0.00183 0.00000 0.11474 0.11478 -1.44299 D23 -1.37753 -0.00101 0.00000 0.02916 0.03306 -1.34447 D24 0.62030 -0.00070 0.00000 0.03900 0.04250 0.66279 D25 2.80280 -0.00018 0.00000 0.05129 0.05476 2.85756 D26 -0.42857 -0.00549 0.00000 -0.19913 -0.19510 -0.62367 D27 1.74510 -0.00495 0.00000 -0.18572 -0.18158 1.56352 D28 -2.54192 -0.00462 0.00000 -0.17481 -0.17111 -2.71303 D29 -2.71876 0.00000 0.00000 -0.05987 -0.06314 -2.78191 D30 -0.54509 0.00054 0.00000 -0.04645 -0.04962 -0.59471 D31 1.45107 0.00087 0.00000 -0.03554 -0.03915 1.41192 D32 1.64076 -0.00192 0.00000 -0.12036 -0.12055 1.52021 D33 -2.46875 -0.00138 0.00000 -0.10695 -0.10703 -2.57578 D34 -0.47259 -0.00105 0.00000 -0.09604 -0.09656 -0.56915 D35 -0.04405 -0.00001 0.00000 0.00113 0.00139 -0.04266 D36 -1.83070 0.00088 0.00000 -0.01443 -0.01338 -1.84408 D37 1.77271 -0.00155 0.00000 -0.03824 -0.03865 1.73406 D38 -1.82471 0.00140 0.00000 0.03432 0.03495 -1.78977 D39 2.67183 0.00229 0.00000 0.01876 0.02018 2.69200 D40 -0.00795 -0.00014 0.00000 -0.00505 -0.00509 -0.01304 D41 1.76211 -0.00092 0.00000 0.01538 0.01462 1.77673 D42 -0.02453 -0.00003 0.00000 -0.00017 -0.00015 -0.02468 D43 -2.70431 -0.00246 0.00000 -0.02399 -0.02542 -2.72973 Item Value Threshold Converged? Maximum Force 0.007643 0.000450 NO RMS Force 0.002618 0.000300 NO Maximum Displacement 0.348160 0.001800 NO RMS Displacement 0.122034 0.001200 NO Predicted change in Energy=-1.608849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106905 1.332188 -0.696381 2 1 0 0.717579 2.117863 -1.183960 3 6 0 0.115307 1.330843 0.694090 4 1 0 0.734586 2.113973 1.175130 5 6 0 -0.443532 0.369292 -1.507707 6 1 0 -1.462294 -0.020328 -1.363717 7 1 0 -0.074187 0.293383 -2.541644 8 6 0 -0.425257 0.367779 1.512591 9 1 0 -0.030292 0.287551 2.537221 10 1 0 -1.452998 -0.007002 1.397596 11 6 0 0.178713 -1.529955 -0.689541 12 1 0 -0.666041 -1.997386 -1.222204 13 1 0 1.107785 -1.456060 -1.269049 14 6 0 0.148475 -1.537015 0.683481 15 1 0 1.053405 -1.491876 1.303421 16 1 0 -0.726144 -1.999201 1.170674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108125 0.000000 3 C 1.390498 2.123489 0.000000 4 H 2.123140 2.359154 1.108241 0.000000 5 C 1.374191 2.123791 2.466738 3.410204 0.000000 6 H 2.176470 3.058761 2.923877 3.978349 1.100187 7 H 2.125301 2.408095 3.403264 4.216997 1.100547 8 C 2.468368 3.411782 1.374644 2.123278 3.020354 9 H 3.400923 4.213851 2.122920 2.403362 4.066804 10 H 2.934531 3.986338 2.178149 3.055086 3.098614 11 C 2.863052 3.720403 3.178462 4.130884 2.159566 12 H 3.458323 4.341789 3.919158 4.961072 2.394199 13 H 3.017290 3.596168 3.550459 4.342629 2.407375 14 C 3.184034 4.143591 2.868070 3.730276 2.964083 15 H 3.587536 4.396596 3.036290 3.622189 3.688796 16 H 3.908711 4.957707 3.467617 4.364855 3.586553 6 7 8 9 10 6 H 0.000000 7 H 1.847368 0.000000 8 C 3.082081 4.070087 0.000000 9 H 4.166862 5.079058 1.101045 0.000000 10 H 2.761361 4.184371 1.099972 1.846510 0.000000 11 C 2.329462 2.611284 2.969101 3.709313 3.055815 12 H 2.136072 2.709028 3.623684 4.445041 3.382939 13 H 2.945437 2.465179 3.662531 4.338559 3.970941 14 C 3.014289 3.715019 2.155187 2.607172 2.327147 15 H 3.950674 4.386700 2.385060 2.421368 2.914752 16 H 3.298636 4.411610 2.410402 2.753342 2.132760 11 12 13 14 15 11 C 0.000000 12 H 1.102648 0.000000 13 H 1.097481 1.855179 0.000000 14 C 1.373373 2.122973 2.176972 0.000000 15 H 2.176794 3.096904 2.573294 1.097844 0.000000 16 H 2.121170 2.393634 3.100089 1.102693 1.855208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335877 -0.692759 -0.177461 2 1 0 -2.117787 -1.177719 -0.795012 3 6 0 -1.331344 0.697716 -0.183903 4 1 0 -2.108467 1.181377 -0.808683 5 6 0 -0.379191 -1.507016 0.379439 6 1 0 0.002678 -1.365315 1.401451 7 1 0 -0.302682 -2.540610 0.009257 8 6 0 -0.370753 1.513294 0.365408 9 1 0 -0.285101 2.538285 -0.027474 10 1 0 -0.004375 1.396032 1.395919 11 6 0 1.526753 -0.692276 -0.226617 12 1 0 1.986287 -1.227161 0.621061 13 1 0 1.458912 -1.270331 -1.157055 14 6 0 1.536656 0.680683 -0.194400 15 1 0 1.500071 1.301974 -1.098789 16 1 0 1.992999 1.165622 0.684529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3084363 3.6693459 2.2218747 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 140.5813746069 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000384 0.000718 -0.004170 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.123196787073 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0058 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.86D-01 Max=4.51D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.39D-02 Max=3.47D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.22D-03 Max=5.56D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.33D-03 Max=1.10D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.93D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.23D-06 Max=3.31D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=7.11D-07 Max=9.51D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.78D-07 Max=2.02D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.19D-08 Max=1.43D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.05D-09 Max=1.63D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.001359243 0.003354580 -0.003109669 2 1 0.003766312 -0.002976700 0.000597222 3 6 0.001690763 0.003129244 0.003021812 4 1 0.003837040 -0.003043290 -0.000679595 5 6 -0.008502202 0.000627605 -0.001005350 6 1 0.001470365 -0.000907838 0.004463128 7 1 -0.001633395 -0.000334741 -0.001153914 8 6 -0.008522815 0.001209935 0.001620514 9 1 -0.001851014 -0.000315643 0.001254346 10 1 0.001364766 -0.001133108 -0.004842055 11 6 0.000763403 -0.001184628 -0.001614436 12 1 0.001133437 0.000092624 -0.002039429 13 1 0.001269330 0.001551226 0.002367663 14 6 0.001396025 -0.001897176 0.001327713 15 1 0.001441146 0.001581349 -0.002380855 16 1 0.001017596 0.000246561 0.002172905 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522815 RMS 0.002679296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003881273 RMS 0.001535124 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08897 0.00089 0.00447 0.00959 0.01331 Eigenvalues --- 0.01772 0.01897 0.02287 0.02567 0.02791 Eigenvalues --- 0.03170 0.03183 0.03460 0.04132 0.04148 Eigenvalues --- 0.04685 0.05178 0.05406 0.05653 0.06288 Eigenvalues --- 0.06364 0.07020 0.09176 0.10266 0.10408 Eigenvalues --- 0.12266 0.12401 0.14255 0.34384 0.34412 Eigenvalues --- 0.34434 0.34533 0.34557 0.35168 0.36627 Eigenvalues --- 0.36812 0.36972 0.37429 0.49197 0.63306 Eigenvalues --- 0.64383 0.72267 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D15 1 -0.56516 -0.56268 -0.18294 0.17345 -0.17065 D12 D5 D8 A18 A11 1 -0.16915 0.16686 0.16524 0.14428 0.14283 RFO step: Lambda0=3.335968102D-05 Lambda=-1.08514363D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10996928 RMS(Int)= 0.00596296 Iteration 2 RMS(Cart)= 0.00807186 RMS(Int)= 0.00224832 Iteration 3 RMS(Cart)= 0.00003351 RMS(Int)= 0.00224818 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00224818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09405 -0.00030 0.00000 -0.00652 -0.00652 2.08754 R2 2.62766 0.00159 0.00000 0.00388 0.00225 2.62991 R3 2.59684 0.00176 0.00000 0.00780 0.00696 2.60380 R4 2.09427 -0.00030 0.00000 -0.00655 -0.00655 2.08772 R5 2.59770 0.00179 0.00000 0.00727 0.00631 2.60401 R6 2.07905 -0.00046 0.00000 -0.00139 -0.00139 2.07767 R7 2.07973 0.00056 0.00000 -0.00001 -0.00001 2.07972 R8 4.08099 0.00018 0.00000 -0.05561 -0.05493 4.02606 R9 2.08067 0.00053 0.00000 -0.00054 -0.00054 2.08013 R10 2.07865 -0.00038 0.00000 -0.00124 -0.00124 2.07740 R11 4.07271 0.00043 0.00000 -0.04635 -0.04586 4.02685 R12 2.08370 0.00008 0.00000 -0.00013 -0.00013 2.08357 R13 2.07394 -0.00007 0.00000 0.00040 0.00040 2.07433 R14 2.59530 -0.00010 0.00000 0.01009 0.01172 2.60702 R15 2.07462 -0.00009 0.00000 0.00001 0.00001 2.07463 R16 2.08379 0.00005 0.00000 -0.00033 -0.00033 2.08346 A1 2.02345 0.00041 0.00000 0.02309 0.02615 2.04960 A2 2.04628 0.00028 0.00000 0.02130 0.02466 2.07093 A3 2.20450 -0.00077 0.00000 -0.04484 -0.05158 2.15292 A4 2.02277 0.00040 0.00000 0.02301 0.02610 2.04887 A5 2.20647 -0.00075 0.00000 -0.04507 -0.05191 2.15456 A6 2.04469 0.00028 0.00000 0.02179 0.02522 2.06992 A7 2.14335 0.00066 0.00000 -0.00491 -0.00371 2.13965 A8 2.05847 -0.00030 0.00000 0.00566 0.00456 2.06303 A9 1.85162 -0.00187 0.00000 -0.06418 -0.07124 1.78037 A10 1.99248 0.00048 0.00000 0.01569 0.01564 2.00812 A11 1.47643 0.00123 0.00000 0.05662 0.05748 1.53391 A12 1.77069 -0.00097 0.00000 -0.02299 -0.01934 1.75135 A13 2.05340 -0.00025 0.00000 0.00768 0.00659 2.06000 A14 2.14584 0.00068 0.00000 -0.00543 -0.00435 2.14150 A15 1.86027 -0.00191 0.00000 -0.06463 -0.07183 1.78844 A16 1.99065 0.00049 0.00000 0.01660 0.01651 2.00716 A17 1.77023 -0.00090 0.00000 -0.02267 -0.01879 1.75144 A18 1.47804 0.00107 0.00000 0.05203 0.05281 1.53085 A19 1.53985 -0.00036 0.00000 0.00405 0.00610 1.54595 A20 1.55545 0.00006 0.00000 0.02807 0.03022 1.58567 A21 1.95728 0.00005 0.00000 -0.01853 -0.02364 1.93365 A22 2.00646 0.00022 0.00000 0.00461 0.00424 2.01070 A23 2.05320 -0.00018 0.00000 0.00482 0.00493 2.05812 A24 2.14944 0.00007 0.00000 -0.01396 -0.01329 2.13615 A25 1.96701 0.00005 0.00000 -0.02019 -0.02547 1.94153 A26 1.53664 0.00007 0.00000 0.03060 0.03295 1.56959 A27 1.56012 -0.00049 0.00000 -0.00252 -0.00053 1.55959 A28 2.14860 0.00010 0.00000 -0.01258 -0.01190 2.13670 A29 2.05029 -0.00016 0.00000 0.00541 0.00549 2.05578 A30 2.00593 0.00022 0.00000 0.00472 0.00445 2.01038 D1 -0.00317 0.00002 0.00000 0.00045 0.00037 -0.00280 D2 -2.99397 0.00056 0.00000 0.00011 0.00218 -2.99179 D3 2.99020 -0.00054 0.00000 -0.00085 -0.00309 2.98710 D4 -0.00061 0.00000 0.00000 -0.00119 -0.00129 -0.00189 D5 -2.44038 -0.00339 0.00000 -0.14563 -0.14700 -2.58738 D6 0.23461 -0.00120 0.00000 -0.10078 -0.10001 0.13460 D7 2.20270 -0.00388 0.00000 -0.17121 -0.16906 2.03365 D8 0.85116 -0.00284 0.00000 -0.14436 -0.14350 0.70765 D9 -2.75704 -0.00065 0.00000 -0.09950 -0.09651 -2.85355 D10 -0.78895 -0.00333 0.00000 -0.16994 -0.16556 -0.95450 D11 2.74439 0.00073 0.00000 0.10399 0.10088 2.84528 D12 -0.87514 0.00305 0.00000 0.15393 0.15306 -0.72207 D13 0.77360 0.00333 0.00000 0.17312 0.16861 0.94222 D14 -0.24474 0.00127 0.00000 0.10365 0.10275 -0.14199 D15 2.41892 0.00359 0.00000 0.15359 0.15493 2.57384 D16 -2.21553 0.00387 0.00000 0.17278 0.17048 -2.04505 D17 2.77832 0.00267 0.00000 0.15269 0.15183 2.93015 D18 -1.49760 0.00289 0.00000 0.15602 0.15506 -1.34254 D19 0.69717 0.00301 0.00000 0.14916 0.14826 0.84543 D20 0.63817 0.00177 0.00000 0.14649 0.14689 0.78506 D21 2.64543 0.00199 0.00000 0.14981 0.15012 2.79556 D22 -1.44299 0.00211 0.00000 0.14295 0.14333 -1.29966 D23 -1.34447 0.00104 0.00000 0.11997 0.12081 -1.22366 D24 0.66279 0.00127 0.00000 0.12329 0.12403 0.78683 D25 2.85756 0.00139 0.00000 0.11643 0.11724 2.97480 D26 -0.62367 -0.00310 0.00000 -0.15862 -0.15778 -0.78145 D27 1.56352 -0.00294 0.00000 -0.16282 -0.16182 1.40170 D28 -2.71303 -0.00271 0.00000 -0.15883 -0.15803 -2.87106 D29 -2.78191 -0.00153 0.00000 -0.12764 -0.12850 -2.91041 D30 -0.59471 -0.00137 0.00000 -0.13185 -0.13255 -0.72726 D31 1.41192 -0.00114 0.00000 -0.12786 -0.12875 1.28317 D32 1.52021 -0.00224 0.00000 -0.15425 -0.15462 1.36559 D33 -2.57578 -0.00208 0.00000 -0.15845 -0.15867 -2.73445 D34 -0.56915 -0.00184 0.00000 -0.15446 -0.15488 -0.72402 D35 -0.04266 0.00005 0.00000 0.00543 0.00558 -0.03709 D36 -1.84408 -0.00015 0.00000 -0.01238 -0.01172 -1.85580 D37 1.73406 -0.00062 0.00000 -0.00731 -0.00792 1.72615 D38 -1.78977 0.00055 0.00000 0.00919 0.00991 -1.77986 D39 2.69200 0.00036 0.00000 -0.00863 -0.00739 2.68462 D40 -0.01304 -0.00012 0.00000 -0.00356 -0.00359 -0.01663 D41 1.77673 0.00021 0.00000 0.02020 0.01970 1.79644 D42 -0.02468 0.00002 0.00000 0.00239 0.00241 -0.02228 D43 -2.72973 -0.00046 0.00000 0.00746 0.00621 -2.72352 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.382579 0.001800 NO RMS Displacement 0.113438 0.001200 NO Predicted change in Energy=-8.963673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159713 1.292021 -0.696601 2 1 0 0.853454 1.982062 -1.209315 3 6 0 0.168016 1.291259 0.695061 4 1 0 0.870076 1.979111 1.199535 5 6 0 -0.530994 0.368437 -1.450555 6 1 0 -1.538512 0.019453 -1.182385 7 1 0 -0.270335 0.266434 -2.514906 8 6 0 -0.514699 0.369065 1.458148 9 1 0 -0.232744 0.263512 2.516933 10 1 0 -1.531275 0.030656 1.212090 11 6 0 0.223171 -1.474743 -0.693626 12 1 0 -0.588263 -1.994955 -1.229008 13 1 0 1.152659 -1.347327 -1.263487 14 6 0 0.197394 -1.484856 0.685673 15 1 0 1.107222 -1.386580 1.292160 16 1 0 -0.642873 -1.999498 1.180284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104676 0.000000 3 C 1.391687 2.138617 0.000000 4 H 2.138233 2.408909 1.104772 0.000000 5 C 1.377871 2.139784 2.438009 3.402976 0.000000 6 H 2.177012 3.094197 2.838051 3.913451 1.099453 7 H 2.131432 2.431224 3.397986 4.246277 1.100541 8 C 2.439185 3.404257 1.377985 2.139330 2.908749 9 H 3.396859 4.244781 2.129810 2.427969 3.980066 10 H 2.844922 3.918943 2.178079 3.092429 2.864322 11 C 2.767493 3.551436 3.095523 3.991448 2.130498 12 H 3.412789 4.230319 3.882422 4.880345 2.374444 13 H 2.876362 3.343245 3.430388 4.148676 2.411126 14 C 3.102120 4.005111 2.776286 3.565898 2.920396 15 H 3.468118 4.203513 2.899906 3.375307 3.645041 16 H 3.873104 4.878729 3.423750 4.256608 3.541320 6 7 8 9 10 6 H 0.000000 7 H 1.856039 0.000000 8 C 2.853566 3.981885 0.000000 9 H 3.930592 5.031980 1.100757 0.000000 10 H 2.394513 3.941581 1.099314 1.855538 0.000000 11 C 2.361151 2.567549 2.928176 3.679277 2.996008 12 H 2.227776 2.620781 3.579777 4.388523 3.309279 13 H 3.019448 2.489013 3.624001 4.336556 3.902668 14 C 2.960736 3.678246 2.130920 2.568136 2.358429 15 H 3.885899 4.373084 2.395927 2.453239 2.996103 16 H 3.234276 4.350593 2.388248 2.660085 2.216258 11 12 13 14 15 11 C 0.000000 12 H 1.102578 0.000000 13 H 1.097690 1.857800 0.000000 14 C 1.379577 2.131539 2.175010 0.000000 15 H 2.175469 3.098560 2.556352 1.097849 0.000000 16 H 2.130009 2.409915 3.101819 1.102517 1.857691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286012 -0.700812 -0.239267 2 1 0 -1.962111 -1.215341 -0.945283 3 6 0 -1.290109 0.690851 -0.246337 4 1 0 -1.967531 1.193518 -0.959742 5 6 0 -0.371802 -1.452104 0.466644 6 1 0 -0.041253 -1.183632 1.480280 7 1 0 -0.261484 -2.515838 0.206856 8 6 0 -0.382603 1.456593 0.452889 9 1 0 -0.275998 2.516013 0.173729 10 1 0 -0.060936 1.210794 1.474948 11 6 0 1.481407 -0.687876 -0.254876 12 1 0 1.989435 -1.222154 0.564962 13 1 0 1.372126 -1.257317 -1.186928 14 6 0 1.486115 0.691425 -0.227720 15 1 0 1.401402 1.298410 -1.138579 16 1 0 1.984374 1.187087 0.621752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3510424 3.7880991 2.3567400 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 141.5504917314 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000316 0.002278 -0.002846 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114610224542 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0054 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.70D-01 Max=4.14D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.98D-02 Max=2.83D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.01D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.01D-03 Max=9.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.48D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.99D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.86D-06 Max=2.34D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=5.41D-07 Max=7.20D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=1.37D-07 Max=1.72D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.97D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=1.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.000394063 0.003207326 -0.001863178 2 1 0.001690873 -0.001804565 0.000279174 3 6 0.000662041 0.003078457 0.001870452 4 1 0.001732864 -0.001851927 -0.000313456 5 6 -0.001264624 -0.001617636 -0.001784510 6 1 0.000838883 -0.000092403 0.002684394 7 1 -0.002485802 -0.000086348 -0.000751647 8 6 -0.001438053 -0.001438294 0.001969146 9 1 -0.002623450 -0.000115060 0.000834667 10 1 0.000819134 -0.000150480 -0.002910804 11 6 -0.001787517 0.000007939 -0.000997161 12 1 0.001324339 -0.000321235 -0.001641046 13 1 0.000994043 0.000814258 0.001908193 14 6 -0.001259957 -0.000242221 0.000881085 15 1 0.001117368 0.000944848 -0.001951158 16 1 0.001285798 -0.000332659 0.001785849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207326 RMS 0.001542799 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002194232 RMS 0.000882690 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09370 0.00135 0.00779 0.01065 0.01276 Eigenvalues --- 0.01774 0.01967 0.02383 0.02812 0.03023 Eigenvalues --- 0.03213 0.03443 0.03584 0.04353 0.04594 Eigenvalues --- 0.04811 0.04965 0.05350 0.05555 0.06386 Eigenvalues --- 0.06577 0.06902 0.08618 0.10139 0.11229 Eigenvalues --- 0.11963 0.11979 0.15123 0.34473 0.34521 Eigenvalues --- 0.34620 0.34633 0.35017 0.35680 0.36566 Eigenvalues --- 0.36863 0.37063 0.37435 0.48166 0.61866 Eigenvalues --- 0.62855 0.72635 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D12 1 -0.57370 -0.57285 -0.18204 0.17367 -0.15877 D8 D15 R14 D5 R2 1 0.15604 -0.15361 0.15166 0.15072 -0.13167 RFO step: Lambda0=1.052384731D-06 Lambda=-4.42002883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07542512 RMS(Int)= 0.00279063 Iteration 2 RMS(Cart)= 0.00363682 RMS(Int)= 0.00073871 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00073869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08754 -0.00019 0.00000 -0.00481 -0.00481 2.08272 R2 2.62991 0.00189 0.00000 0.00842 0.00784 2.63774 R3 2.60380 0.00215 0.00000 0.00605 0.00577 2.60957 R4 2.08772 -0.00019 0.00000 -0.00487 -0.00487 2.08285 R5 2.60401 0.00219 0.00000 0.00577 0.00544 2.60946 R6 2.07767 -0.00008 0.00000 0.00192 0.00192 2.07959 R7 2.07972 0.00015 0.00000 -0.00243 -0.00243 2.07729 R8 4.02606 -0.00029 0.00000 -0.02163 -0.02135 4.00471 R9 2.08013 0.00014 0.00000 -0.00270 -0.00270 2.07743 R10 2.07740 -0.00006 0.00000 0.00202 0.00202 2.07942 R11 4.02685 -0.00021 0.00000 -0.01822 -0.01811 4.00875 R12 2.08357 -0.00003 0.00000 -0.00271 -0.00271 2.08086 R13 2.07433 -0.00005 0.00000 0.00215 0.00215 2.07648 R14 2.60702 0.00028 0.00000 0.00461 0.00520 2.61222 R15 2.07463 -0.00007 0.00000 0.00183 0.00183 2.07646 R16 2.08346 -0.00002 0.00000 -0.00268 -0.00268 2.08077 A1 2.04960 0.00031 0.00000 0.01604 0.01698 2.06658 A2 2.07093 0.00010 0.00000 0.01553 0.01659 2.08753 A3 2.15292 -0.00048 0.00000 -0.03322 -0.03543 2.11750 A4 2.04887 0.00030 0.00000 0.01619 0.01715 2.06602 A5 2.15456 -0.00046 0.00000 -0.03362 -0.03586 2.11870 A6 2.06992 0.00010 0.00000 0.01595 0.01705 2.08696 A7 2.13965 -0.00014 0.00000 -0.01941 -0.01935 2.12030 A8 2.06303 0.00026 0.00000 0.02227 0.02266 2.08569 A9 1.78037 -0.00095 0.00000 -0.03808 -0.04002 1.74036 A10 2.00812 0.00003 0.00000 0.00076 0.00053 2.00865 A11 1.53391 0.00034 0.00000 0.01624 0.01586 1.54977 A12 1.75135 0.00029 0.00000 0.01270 0.01434 1.76569 A13 2.06000 0.00028 0.00000 0.02362 0.02401 2.08400 A14 2.14150 -0.00014 0.00000 -0.02000 -0.01994 2.12156 A15 1.78844 -0.00098 0.00000 -0.04000 -0.04229 1.74615 A16 2.00716 0.00004 0.00000 0.00160 0.00137 2.00853 A17 1.75144 0.00028 0.00000 0.01133 0.01319 1.76463 A18 1.53085 0.00030 0.00000 0.01571 0.01538 1.54622 A19 1.54595 -0.00006 0.00000 0.01668 0.01735 1.56330 A20 1.58567 0.00006 0.00000 0.00777 0.00814 1.59381 A21 1.93365 0.00031 0.00000 -0.01398 -0.01575 1.91789 A22 2.01070 0.00010 0.00000 0.00163 0.00146 2.01217 A23 2.05812 0.00021 0.00000 0.02283 0.02306 2.08118 A24 2.13615 -0.00043 0.00000 -0.02750 -0.02740 2.10875 A25 1.94153 0.00027 0.00000 -0.01786 -0.01975 1.92178 A26 1.56959 0.00009 0.00000 0.01303 0.01343 1.58302 A27 1.55959 -0.00013 0.00000 0.01041 0.01128 1.57087 A28 2.13670 -0.00040 0.00000 -0.02655 -0.02639 2.11031 A29 2.05578 0.00020 0.00000 0.02338 0.02360 2.07938 A30 2.01038 0.00010 0.00000 0.00188 0.00172 2.01210 D1 -0.00280 0.00000 0.00000 0.00046 0.00043 -0.00236 D2 -2.99179 0.00048 0.00000 0.01018 0.01093 -2.98086 D3 2.98710 -0.00048 0.00000 -0.01068 -0.01146 2.97564 D4 -0.00189 -0.00001 0.00000 -0.00096 -0.00097 -0.00286 D5 -2.58738 -0.00159 0.00000 -0.10432 -0.10456 -2.69194 D6 0.13460 -0.00118 0.00000 -0.09367 -0.09335 0.04125 D7 2.03365 -0.00133 0.00000 -0.09362 -0.09312 1.94053 D8 0.70765 -0.00112 0.00000 -0.09302 -0.09248 0.61517 D9 -2.85355 -0.00070 0.00000 -0.08237 -0.08127 -2.93482 D10 -0.95450 -0.00086 0.00000 -0.08232 -0.08104 -1.03554 D11 2.84528 0.00073 0.00000 0.08608 0.08488 2.93015 D12 -0.72207 0.00122 0.00000 0.10118 0.10065 -0.62143 D13 0.94222 0.00090 0.00000 0.08811 0.08677 1.02898 D14 -0.14199 0.00119 0.00000 0.09596 0.09556 -0.04643 D15 2.57384 0.00169 0.00000 0.11106 0.11133 2.68518 D16 -2.04505 0.00136 0.00000 0.09799 0.09745 -1.94760 D17 2.93015 0.00131 0.00000 0.10092 0.10080 3.03095 D18 -1.34254 0.00141 0.00000 0.10247 0.10242 -1.24012 D19 0.84543 0.00105 0.00000 0.07169 0.07162 0.91705 D20 0.78506 0.00147 0.00000 0.12069 0.12076 0.90582 D21 2.79556 0.00157 0.00000 0.12223 0.12238 2.91794 D22 -1.29966 0.00121 0.00000 0.09146 0.09158 -1.20808 D23 -1.22366 0.00136 0.00000 0.11635 0.11628 -1.10739 D24 0.78683 0.00146 0.00000 0.11790 0.11790 0.90473 D25 2.97480 0.00110 0.00000 0.08712 0.08710 3.06190 D26 -0.78145 -0.00117 0.00000 -0.09131 -0.09127 -0.87272 D27 1.40170 -0.00149 0.00000 -0.11937 -0.11936 1.28234 D28 -2.87106 -0.00139 0.00000 -0.11773 -0.11765 -2.98871 D29 -2.91041 -0.00123 0.00000 -0.10702 -0.10702 -3.01742 D30 -0.72726 -0.00155 0.00000 -0.13508 -0.13510 -0.86236 D31 1.28317 -0.00145 0.00000 -0.13343 -0.13339 1.14977 D32 1.36559 -0.00133 0.00000 -0.11199 -0.11210 1.25348 D33 -2.73445 -0.00165 0.00000 -0.14005 -0.14019 -2.87464 D34 -0.72402 -0.00155 0.00000 -0.13840 -0.13848 -0.86251 D35 -0.03709 0.00005 0.00000 0.01141 0.01140 -0.02568 D36 -1.85580 -0.00004 0.00000 0.02271 0.02270 -1.83309 D37 1.72615 0.00016 0.00000 0.02499 0.02463 1.75078 D38 -1.77986 -0.00016 0.00000 -0.01153 -0.01123 -1.79109 D39 2.68462 -0.00025 0.00000 -0.00024 0.00007 2.68468 D40 -0.01663 -0.00005 0.00000 0.00205 0.00200 -0.01463 D41 1.79644 0.00013 0.00000 -0.00451 -0.00449 1.79194 D42 -0.02228 0.00003 0.00000 0.00679 0.00681 -0.01547 D43 -2.72352 0.00024 0.00000 0.00907 0.00874 -2.71478 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.291359 0.001800 NO RMS Displacement 0.076759 0.001200 NO Predicted change in Energy=-2.997103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196093 1.267939 -0.697876 2 1 0 0.935044 1.893050 -1.225015 3 6 0 0.202808 1.266306 0.697941 4 1 0 0.948544 1.888664 1.218885 5 6 0 -0.573819 0.372061 -1.413131 6 1 0 -1.561668 0.047452 -1.052831 7 1 0 -0.413884 0.264232 -2.495331 8 6 0 -0.562151 0.371637 1.419877 9 1 0 -0.386924 0.259839 2.499377 10 1 0 -1.557131 0.054036 1.073487 11 6 0 0.237031 -1.449404 -0.694941 12 1 0 -0.538881 -2.002716 -1.246593 13 1 0 1.172872 -1.279129 -1.245057 14 6 0 0.219677 -1.459228 0.687243 15 1 0 1.142950 -1.311497 1.264428 16 1 0 -0.578551 -2.009191 1.209536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102130 0.000000 3 C 1.395834 2.150985 0.000000 4 H 2.150687 2.443941 1.102196 0.000000 5 C 1.380924 2.150689 2.420630 3.397821 0.000000 6 H 2.169171 3.109574 2.768427 3.853820 1.100470 7 H 2.147172 2.467055 3.403153 4.276727 1.099256 8 C 2.421398 3.398786 1.380865 2.150342 2.833032 9 H 3.402734 4.276222 2.146143 2.464996 3.918577 10 H 2.772197 3.856945 2.169797 3.108924 2.692827 11 C 2.717652 3.455459 3.052273 3.913014 2.119200 12 H 3.396831 4.165323 3.875283 4.840853 2.380866 13 H 2.782276 3.181144 3.345968 4.019483 2.409483 14 C 3.058848 3.925079 2.725607 3.467315 2.897383 15 H 3.376487 4.063210 2.801757 3.206385 3.598749 16 H 3.870126 4.842055 3.406044 4.186333 3.542424 6 7 8 9 10 6 H 0.000000 7 H 1.856127 0.000000 8 C 2.686711 3.919487 0.000000 9 H 3.747441 4.994783 1.099328 0.000000 10 H 2.126334 3.753353 1.100382 1.856044 0.000000 11 C 2.367273 2.569366 2.902987 3.676207 2.933716 12 H 2.299310 2.591143 3.570456 4.378873 3.263409 13 H 3.045403 2.542232 3.582904 4.338452 3.821766 14 C 2.910522 3.674302 2.121338 2.570406 2.365629 15 H 3.812007 4.363765 2.400932 2.516885 3.031762 16 H 3.211636 4.349897 2.390158 2.617042 2.287583 11 12 13 14 15 11 C 0.000000 12 H 1.101142 0.000000 13 H 1.098827 1.858408 0.000000 14 C 1.382328 2.147210 2.162129 0.000000 15 H 2.163062 3.100252 2.509872 1.098818 0.000000 16 H 2.146059 2.456458 3.102499 1.101098 1.858321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260305 -0.700552 -0.277892 2 1 0 -1.868514 -1.228643 -1.030148 3 6 0 -1.261793 0.695269 -0.283698 4 1 0 -1.869556 1.215269 -1.042023 5 6 0 -0.379137 -1.414244 0.510232 6 1 0 -0.076203 -1.053858 1.504910 7 1 0 -0.265441 -2.496083 0.351921 8 6 0 -0.385086 1.418765 0.500348 9 1 0 -0.272154 2.498639 0.328185 10 1 0 -0.087659 1.072443 1.501566 11 6 0 1.457284 -0.691278 -0.261707 12 1 0 1.995455 -1.242166 0.525317 13 1 0 1.308000 -1.241156 -1.201265 14 6 0 1.463512 0.690914 -0.243286 15 1 0 1.333869 1.268377 -1.169099 16 1 0 1.995356 1.213944 0.566651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849902 3.8437815 2.4415398 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.1315570875 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000028 0.002016 0.000697 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111816862116 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.95D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.63D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.45D-03 Max=3.75D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.97D-04 Max=8.31D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.99D-05 Max=9.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.61D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.72D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=9.75D-08 Max=1.21D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.65D-08 Max=1.44D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 -0.000070700 0.001360439 -0.000489154 2 1 0.000462415 -0.000560018 0.000085190 3 6 0.000040508 0.001346805 0.000533534 4 1 0.000479453 -0.000580510 -0.000094415 5 6 0.000461457 -0.000823348 -0.001191304 6 1 0.000130525 0.000039250 0.000210788 7 1 -0.000945769 -0.000020367 -0.000156254 8 6 0.000383572 -0.000845294 0.001242104 9 1 -0.001059414 -0.000049002 0.000191396 10 1 0.000157037 0.000061322 -0.000328289 11 6 -0.001042035 -0.000124808 -0.000272183 12 1 0.000530856 -0.000115104 -0.000568872 13 1 0.000344327 0.000232013 0.000623241 14 6 -0.000863518 -0.000126169 0.000251781 15 1 0.000394105 0.000379975 -0.000707632 16 1 0.000597183 -0.000175184 0.000670068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360439 RMS 0.000597161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001253205 RMS 0.000353682 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09556 0.00168 0.01113 0.01136 0.01232 Eigenvalues --- 0.01773 0.02022 0.02446 0.02989 0.03055 Eigenvalues --- 0.03299 0.03488 0.03594 0.04528 0.04671 Eigenvalues --- 0.04868 0.05293 0.05308 0.05510 0.06529 Eigenvalues --- 0.06613 0.06778 0.08205 0.10048 0.11616 Eigenvalues --- 0.11710 0.13034 0.15843 0.34567 0.34599 Eigenvalues --- 0.34653 0.34677 0.35417 0.36016 0.36521 Eigenvalues --- 0.36892 0.37118 0.37439 0.47168 0.61136 Eigenvalues --- 0.61569 0.72949 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 R14 1 -0.57839 -0.57625 -0.17844 0.17263 0.15556 D12 D8 D15 D5 R2 1 -0.15415 0.15272 -0.14357 0.14187 -0.13377 RFO step: Lambda0=2.517890741D-07 Lambda=-3.15877711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01967612 RMS(Int)= 0.00024062 Iteration 2 RMS(Cart)= 0.00027039 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08272 -0.00005 0.00000 -0.00056 -0.00056 2.08217 R2 2.63774 0.00125 0.00000 0.00306 0.00305 2.64079 R3 2.60957 0.00118 0.00000 0.00175 0.00176 2.61133 R4 2.08285 -0.00005 0.00000 -0.00066 -0.00066 2.08218 R5 2.60946 0.00121 0.00000 0.00182 0.00181 2.61126 R6 2.07959 -0.00006 0.00000 0.00056 0.00056 2.08014 R7 2.07729 0.00002 0.00000 -0.00070 -0.00070 2.07659 R8 4.00471 0.00005 0.00000 -0.00042 -0.00039 4.00431 R9 2.07743 0.00002 0.00000 -0.00082 -0.00082 2.07661 R10 2.07942 -0.00006 0.00000 0.00070 0.00070 2.08012 R11 4.00875 0.00007 0.00000 -0.00362 -0.00364 4.00510 R12 2.08086 -0.00003 0.00000 -0.00172 -0.00172 2.07914 R13 2.07648 0.00002 0.00000 0.00149 0.00149 2.07797 R14 2.61222 0.00050 0.00000 0.00108 0.00108 2.61331 R15 2.07646 0.00001 0.00000 0.00148 0.00148 2.07794 R16 2.08077 -0.00003 0.00000 -0.00164 -0.00164 2.07913 A1 2.06658 -0.00014 0.00000 -0.00010 -0.00011 2.06647 A2 2.08753 -0.00016 0.00000 0.00075 0.00074 2.08826 A3 2.11750 0.00025 0.00000 -0.00250 -0.00256 2.11494 A4 2.06602 -0.00014 0.00000 0.00037 0.00037 2.06640 A5 2.11870 0.00026 0.00000 -0.00352 -0.00360 2.11510 A6 2.08696 -0.00017 0.00000 0.00124 0.00124 2.08821 A7 2.12030 -0.00005 0.00000 -0.00414 -0.00414 2.11615 A8 2.08569 0.00030 0.00000 0.00860 0.00861 2.09430 A9 1.74036 -0.00061 0.00000 -0.00693 -0.00695 1.73340 A10 2.00865 -0.00024 0.00000 -0.00582 -0.00583 2.00282 A11 1.54977 0.00018 0.00000 0.00158 0.00156 1.55133 A12 1.76569 0.00042 0.00000 0.00815 0.00818 1.77386 A13 2.08400 0.00030 0.00000 0.01004 0.01009 2.09409 A14 2.12156 -0.00005 0.00000 -0.00522 -0.00521 2.11634 A15 1.74615 -0.00063 0.00000 -0.01192 -0.01203 1.73413 A16 2.00853 -0.00024 0.00000 -0.00565 -0.00568 2.00285 A17 1.76463 0.00043 0.00000 0.00892 0.00901 1.77364 A18 1.54622 0.00018 0.00000 0.00457 0.00454 1.55076 A19 1.56330 -0.00011 0.00000 0.00997 0.00991 1.57321 A20 1.59381 -0.00011 0.00000 -0.00721 -0.00725 1.58656 A21 1.91789 0.00041 0.00000 0.00091 0.00078 1.91867 A22 2.01217 0.00002 0.00000 -0.00003 0.00000 2.01217 A23 2.08118 0.00037 0.00000 0.01283 0.01280 2.09398 A24 2.10875 -0.00048 0.00000 -0.01408 -0.01408 2.09467 A25 1.92178 0.00041 0.00000 -0.00268 -0.00282 1.91895 A26 1.58302 -0.00010 0.00000 0.00216 0.00215 1.58517 A27 1.57087 -0.00013 0.00000 0.00319 0.00322 1.57409 A28 2.11031 -0.00048 0.00000 -0.01535 -0.01535 2.09496 A29 2.07938 0.00037 0.00000 0.01437 0.01439 2.09377 A30 2.01210 0.00003 0.00000 0.00008 0.00008 2.01218 D1 -0.00236 0.00000 0.00000 0.00203 0.00202 -0.00034 D2 -2.98086 0.00036 0.00000 0.01530 0.01531 -2.96556 D3 2.97564 -0.00036 0.00000 -0.01092 -0.01095 2.96470 D4 -0.00286 0.00000 0.00000 0.00235 0.00234 -0.00052 D5 -2.69194 -0.00036 0.00000 -0.02453 -0.02453 -2.71647 D6 0.04125 -0.00040 0.00000 -0.02968 -0.02968 0.01157 D7 1.94053 -0.00018 0.00000 -0.02116 -0.02116 1.91938 D8 0.61517 0.00000 0.00000 -0.01135 -0.01132 0.60385 D9 -2.93482 -0.00004 0.00000 -0.01649 -0.01647 -2.95129 D10 -1.03554 0.00018 0.00000 -0.00797 -0.00795 -1.04349 D11 2.93015 0.00005 0.00000 0.02069 0.02063 2.95079 D12 -0.62143 0.00003 0.00000 0.01715 0.01713 -0.60430 D13 1.02898 -0.00017 0.00000 0.01391 0.01387 1.04285 D14 -0.04643 0.00042 0.00000 0.03420 0.03417 -0.01226 D15 2.68518 0.00039 0.00000 0.03066 0.03066 2.71584 D16 -1.94760 0.00019 0.00000 0.02742 0.02740 -1.92019 D17 3.03095 0.00026 0.00000 0.00888 0.00890 3.03985 D18 -1.24012 0.00028 0.00000 0.00905 0.00905 -1.23107 D19 0.91705 -0.00018 0.00000 -0.00938 -0.00938 0.90767 D20 0.90582 0.00033 0.00000 0.01336 0.01337 0.91919 D21 2.91794 0.00035 0.00000 0.01353 0.01353 2.93147 D22 -1.20808 -0.00011 0.00000 -0.00490 -0.00491 -1.21298 D23 -1.10739 0.00051 0.00000 0.01841 0.01841 -1.08898 D24 0.90473 0.00053 0.00000 0.01858 0.01857 0.92330 D25 3.06190 0.00007 0.00000 0.00014 0.00013 3.06203 D26 -0.87272 0.00010 0.00000 -0.02927 -0.02927 -0.90199 D27 1.28234 -0.00036 0.00000 -0.04581 -0.04582 1.23652 D28 -2.98871 -0.00034 0.00000 -0.04567 -0.04567 -3.03438 D29 -3.01742 -0.00015 0.00000 -0.03891 -0.03890 -3.05632 D30 -0.86236 -0.00061 0.00000 -0.05546 -0.05545 -0.91780 D31 1.14977 -0.00058 0.00000 -0.05531 -0.05530 1.09448 D32 1.25348 0.00003 0.00000 -0.03467 -0.03468 1.21880 D33 -2.87464 -0.00043 0.00000 -0.05121 -0.05123 -2.92587 D34 -0.86251 -0.00040 0.00000 -0.05107 -0.05108 -0.91359 D35 -0.02568 0.00004 0.00000 0.02235 0.02237 -0.00332 D36 -1.83309 0.00012 0.00000 0.02949 0.02949 -1.80361 D37 1.75078 0.00031 0.00000 0.03164 0.03164 1.78242 D38 -1.79109 -0.00027 0.00000 0.00324 0.00323 -1.78786 D39 2.68468 -0.00018 0.00000 0.01038 0.01036 2.69504 D40 -0.01463 0.00001 0.00000 0.01253 0.01251 -0.00212 D41 1.79194 -0.00006 0.00000 0.00642 0.00645 1.79839 D42 -0.01547 0.00003 0.00000 0.01356 0.01357 -0.00190 D43 -2.71478 0.00022 0.00000 0.01571 0.01572 -2.69906 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.079232 0.001800 NO RMS Displacement 0.019722 0.001200 NO Predicted change in Energy=-1.628322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203040 1.262820 -0.696230 2 1 0 0.959798 1.868796 -1.219823 3 6 0 0.204500 1.259918 0.701214 4 1 0 0.962597 1.863489 1.225669 5 6 0 -0.577523 0.375675 -1.412620 6 1 0 -1.565524 0.058758 -1.045057 7 1 0 -0.434256 0.269550 -2.496946 8 6 0 -0.574934 0.370314 1.415717 9 1 0 -0.428852 0.259548 2.499211 10 1 0 -1.564098 0.055597 1.049429 11 6 0 0.228542 -1.447728 -0.694578 12 1 0 -0.540445 -2.008233 -1.246850 13 1 0 1.164892 -1.269919 -1.243016 14 6 0 0.226887 -1.451738 0.688317 15 1 0 1.162084 -1.278932 1.240282 16 1 0 -0.544699 -2.013864 1.235283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101835 0.000000 3 C 1.397447 2.152113 0.000000 4 H 2.152074 2.445499 1.101844 0.000000 5 C 1.381854 2.151729 2.421103 3.397959 0.000000 6 H 2.167778 3.111918 2.761382 3.847680 1.100765 7 H 2.152978 2.476292 3.408382 4.283655 1.098886 8 C 2.421184 3.398077 1.381821 2.151672 2.828344 9 H 3.408325 4.283601 2.152828 2.476018 3.916377 10 H 2.761790 3.848019 2.167852 3.111868 2.671603 11 C 2.710669 3.436561 3.046336 3.897479 2.118991 12 H 3.399374 4.157261 3.876946 4.833499 2.389952 13 H 2.763857 3.145495 3.332035 3.994192 2.402656 14 C 3.047354 3.899244 2.711779 3.438131 2.898353 15 H 3.336217 4.000153 2.766463 3.148780 3.577967 16 H 3.876404 4.833850 3.400614 4.160036 3.566842 6 7 8 9 10 6 H 0.000000 7 H 1.852614 0.000000 8 C 2.670908 3.916488 0.000000 9 H 3.727489 4.996170 1.098893 0.000000 10 H 2.094489 3.728149 1.100754 1.852632 0.000000 11 C 2.368757 2.576213 2.898999 3.680658 2.918065 12 H 2.316022 2.600444 3.570426 4.380440 3.252715 13 H 3.042983 2.549428 3.575783 4.345521 3.802589 14 C 2.915291 3.680468 2.119410 2.576398 2.368563 15 H 3.801583 4.348904 2.401670 2.546154 3.041293 16 H 3.246197 4.376723 2.391187 2.603716 2.314387 11 12 13 14 15 11 C 0.000000 12 H 1.100232 0.000000 13 H 1.099614 1.858305 0.000000 14 C 1.382902 2.154845 2.154753 0.000000 15 H 2.154919 3.101018 2.483316 1.099600 0.000000 16 H 2.154710 2.482143 3.101309 1.100228 1.858295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255126 -0.698783 -0.286271 2 1 0 -1.843612 -1.223203 -1.056147 3 6 0 -1.254955 0.698663 -0.287055 4 1 0 -1.843077 1.222296 -1.057758 5 6 0 -0.383601 -1.413804 0.512922 6 1 0 -0.088784 -1.046094 1.507687 7 1 0 -0.272269 -2.497850 0.371501 8 6 0 -0.383773 1.414540 0.511690 9 1 0 -0.272025 2.498319 0.368506 10 1 0 -0.089731 1.048394 1.507248 11 6 0 1.455333 -0.691791 -0.253330 12 1 0 2.000220 -1.243330 0.527320 13 1 0 1.298835 -1.240127 -1.193536 14 6 0 1.456574 0.691109 -0.250982 15 1 0 1.302878 1.243183 -1.189445 16 1 0 2.000854 1.238807 0.532783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767090 3.8585010 2.4543046 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.2017217438 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000527 0.000311 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654899272 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.23D-07 Max=1.46D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.05D-08 Max=3.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.20D-09 Max=6.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 -0.000013452 0.000044347 -0.000006123 2 1 0.000011596 -0.000012321 0.000002615 3 6 -0.000002487 0.000062279 0.000001524 4 1 0.000012841 -0.000013507 -0.000003303 5 6 0.000028891 -0.000016825 -0.000027419 6 1 -0.000003634 0.000003321 -0.000012738 7 1 -0.000015493 0.000002375 -0.000004370 8 6 0.000018075 -0.000042471 0.000046206 9 1 -0.000033836 -0.000001540 0.000007345 10 1 -0.000000392 0.000011410 0.000001832 11 6 -0.000032114 -0.000010889 -0.000007390 12 1 0.000012321 -0.000008537 -0.000018088 13 1 0.000006602 -0.000013413 -0.000003973 14 6 -0.000031091 0.000006855 0.000005900 15 1 0.000013518 0.000006805 -0.000010251 16 1 0.000028654 -0.000017890 0.000028230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062279 RMS 0.000020393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056030 RMS 0.000013183 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01186 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02950 0.03090 Eigenvalues --- 0.03323 0.03447 0.03590 0.04542 0.04689 Eigenvalues --- 0.04858 0.05281 0.05369 0.05527 0.06490 Eigenvalues --- 0.06680 0.06759 0.08100 0.10017 0.11567 Eigenvalues --- 0.11661 0.13410 0.15903 0.34582 0.34606 Eigenvalues --- 0.34659 0.34682 0.35459 0.36051 0.36506 Eigenvalues --- 0.36919 0.37147 0.37439 0.46862 0.60916 Eigenvalues --- 0.61223 0.72721 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 R14 1 -0.57818 -0.57775 -0.17544 0.17469 0.15641 D12 D8 D15 D5 R2 1 -0.15262 0.15247 -0.14071 0.14052 -0.13470 RFO step: Lambda0=7.634497201D-12 Lambda=-5.08657535D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155133 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64079 0.00004 0.00000 0.00006 0.00006 2.64085 R3 2.61133 0.00004 0.00000 0.00001 0.00001 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61126 0.00006 0.00000 0.00008 0.00008 2.61134 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00431 0.00002 0.00000 0.00052 0.00052 4.00483 R9 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R10 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R11 4.00510 0.00002 0.00000 -0.00027 -0.00027 4.00483 R12 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 R13 2.07797 0.00001 0.00000 0.00004 0.00004 2.07801 R14 2.61331 0.00004 0.00000 0.00002 0.00002 2.61333 R15 2.07794 0.00001 0.00000 0.00007 0.00007 2.07801 R16 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 A1 2.06647 -0.00001 0.00000 -0.00012 -0.00012 2.06635 A2 2.08826 -0.00001 0.00000 -0.00006 -0.00006 2.08820 A3 2.11494 0.00001 0.00000 0.00013 0.00013 2.11507 A4 2.06640 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A5 2.11510 0.00001 0.00000 -0.00003 -0.00003 2.11507 A6 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11615 A8 2.09430 0.00001 0.00000 0.00008 0.00008 2.09438 A9 1.73340 0.00000 0.00000 0.00039 0.00039 1.73379 A10 2.00282 -0.00001 0.00000 -0.00017 -0.00017 2.00265 A11 1.55133 0.00000 0.00000 -0.00026 -0.00026 1.55107 A12 1.77386 0.00001 0.00000 0.00006 0.00006 1.77392 A13 2.09409 0.00001 0.00000 0.00029 0.00029 2.09438 A14 2.11634 0.00000 0.00000 -0.00019 -0.00019 2.11615 A15 1.73413 -0.00001 0.00000 -0.00033 -0.00033 1.73379 A16 2.00285 -0.00001 0.00000 -0.00021 -0.00021 2.00265 A17 1.77364 0.00001 0.00000 0.00028 0.00029 1.77392 A18 1.55076 0.00001 0.00000 0.00031 0.00031 1.55107 A19 1.57321 0.00000 0.00000 0.00067 0.00067 1.57387 A20 1.58656 0.00000 0.00000 -0.00079 -0.00079 1.58578 A21 1.91867 0.00000 0.00000 0.00018 0.00017 1.91884 A22 2.01217 -0.00001 0.00000 -0.00018 -0.00018 2.01199 A23 2.09398 0.00001 0.00000 0.00026 0.00026 2.09424 A24 2.09467 -0.00001 0.00000 -0.00012 -0.00012 2.09455 A25 1.91895 0.00002 0.00000 -0.00011 -0.00011 1.91884 A26 1.58517 0.00000 0.00000 0.00061 0.00061 1.58578 A27 1.57409 0.00000 0.00000 -0.00022 -0.00022 1.57387 A28 2.09496 -0.00002 0.00000 -0.00041 -0.00041 2.09455 A29 2.09377 0.00002 0.00000 0.00047 0.00047 2.09424 A30 2.01218 -0.00001 0.00000 -0.00019 -0.00019 2.01199 D1 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D2 -2.96556 0.00001 0.00000 0.00089 0.00089 -2.96467 D3 2.96470 -0.00001 0.00000 -0.00003 -0.00003 2.96467 D4 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D5 -2.71647 0.00000 0.00000 -0.00004 -0.00004 -2.71651 D6 0.01157 -0.00001 0.00000 -0.00034 -0.00034 0.01123 D7 1.91938 0.00000 0.00000 0.00002 0.00002 1.91940 D8 0.60385 0.00001 0.00000 0.00034 0.00034 0.60419 D9 -2.95129 0.00000 0.00000 0.00004 0.00004 -2.95126 D10 -1.04349 0.00001 0.00000 0.00040 0.00040 -1.04309 D11 2.95079 0.00000 0.00000 0.00047 0.00047 2.95125 D12 -0.60430 -0.00001 0.00000 0.00011 0.00011 -0.60419 D13 1.04285 -0.00002 0.00000 0.00024 0.00024 1.04308 D14 -0.01226 0.00002 0.00000 0.00103 0.00103 -0.01123 D15 2.71584 0.00000 0.00000 0.00067 0.00067 2.71651 D16 -1.92019 0.00000 0.00000 0.00080 0.00080 -1.91940 D17 3.03985 0.00000 0.00000 -0.00232 -0.00232 3.03753 D18 -1.23107 -0.00001 0.00000 -0.00249 -0.00249 -1.23356 D19 0.90767 -0.00002 0.00000 -0.00292 -0.00292 0.90475 D20 0.91919 0.00000 0.00000 -0.00230 -0.00230 0.91690 D21 2.93147 0.00000 0.00000 -0.00247 -0.00247 2.92900 D22 -1.21298 -0.00001 0.00000 -0.00290 -0.00290 -1.21588 D23 -1.08898 0.00001 0.00000 -0.00207 -0.00207 -1.09105 D24 0.92330 0.00000 0.00000 -0.00224 -0.00224 0.92105 D25 3.06203 -0.00001 0.00000 -0.00268 -0.00268 3.05936 D26 -0.90199 0.00001 0.00000 -0.00275 -0.00275 -0.90474 D27 1.23652 0.00000 0.00000 -0.00296 -0.00296 1.23356 D28 -3.03438 -0.00001 0.00000 -0.00314 -0.00314 -3.03753 D29 -3.05632 0.00000 0.00000 -0.00304 -0.00304 -3.05936 D30 -0.91780 -0.00002 0.00000 -0.00325 -0.00325 -0.92105 D31 1.09448 -0.00002 0.00000 -0.00343 -0.00343 1.09105 D32 1.21880 0.00001 0.00000 -0.00292 -0.00292 1.21589 D33 -2.92587 -0.00001 0.00000 -0.00313 -0.00313 -2.92900 D34 -0.91359 -0.00001 0.00000 -0.00331 -0.00331 -0.91690 D35 -0.00332 0.00001 0.00000 0.00332 0.00332 0.00000 D36 -1.80361 0.00001 0.00000 0.00283 0.00284 -1.80077 D37 1.78242 0.00002 0.00000 0.00320 0.00320 1.78562 D38 -1.78786 -0.00001 0.00000 0.00224 0.00224 -1.78562 D39 2.69504 -0.00001 0.00000 0.00175 0.00175 2.69679 D40 -0.00212 0.00000 0.00000 0.00212 0.00212 0.00000 D41 1.79839 0.00000 0.00000 0.00238 0.00238 1.80077 D42 -0.00190 0.00000 0.00000 0.00190 0.00190 0.00000 D43 -2.69906 0.00002 0.00000 0.00227 0.00227 -2.69679 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005610 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-2.543249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203394 1.262952 -0.695866 2 1 0 0.960882 1.868572 -1.218830 3 6 0 0.204014 1.259912 0.701609 4 1 0 0.961969 1.863251 1.226530 5 6 0 -0.576882 0.376119 -1.412968 6 1 0 -1.565341 0.059600 -1.046293 7 1 0 -0.432938 0.270084 -2.497213 8 6 0 -0.575626 0.369965 1.415538 9 1 0 -0.430719 0.259212 2.499183 10 1 0 -1.564411 0.055043 1.048368 11 6 0 0.227294 -1.448265 -0.694494 12 1 0 -0.542829 -2.008591 -1.245333 13 1 0 1.162964 -1.271566 -1.244493 14 6 0 0.227906 -1.451274 0.688417 15 1 0 1.164063 -1.276970 1.238351 16 1 0 -0.541730 -2.013994 1.237494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421224 3.398025 0.000000 6 H 2.167781 3.111905 2.761616 3.847879 1.100766 7 H 2.153035 2.476321 3.408508 4.283715 1.098886 8 C 2.421224 3.398025 1.381861 2.151703 2.828514 9 H 3.408508 4.283715 2.153035 2.476321 3.916626 10 H 2.761617 3.847879 2.167781 3.111905 2.671419 11 C 2.711322 3.437221 3.046943 3.898232 2.119264 12 H 3.400259 4.158635 3.877044 4.833807 2.390838 13 H 2.765059 3.146738 3.333958 3.996678 2.402148 14 C 3.046943 3.898233 2.711323 3.437222 2.898770 15 H 3.333960 3.996681 2.765060 3.146740 3.576743 16 H 3.877044 4.833807 3.400260 4.158637 3.569150 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671418 3.916626 0.000000 9 H 3.727951 4.996409 1.098886 0.000000 10 H 2.094666 3.727951 1.100766 1.852514 0.000000 11 C 2.368746 2.576514 2.898771 3.680765 2.916797 12 H 2.315721 2.602237 3.569151 4.379144 3.250120 13 H 3.042192 2.548116 3.576742 4.347208 3.802062 14 C 2.916795 3.680765 2.119265 2.576515 2.368746 15 H 3.802061 4.347210 2.402147 2.548114 3.042191 16 H 3.250117 4.379142 2.390839 2.602240 2.315720 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482850 1.099636 0.000000 16 H 2.155000 2.482833 3.101200 1.100218 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255087 -0.698739 -0.286647 2 1 0 -1.843089 -1.222684 -1.057227 3 6 0 -1.255087 0.698738 -0.286648 4 1 0 -1.843090 1.222682 -1.057227 5 6 0 -0.383719 -1.414257 0.512285 6 1 0 -0.089389 -1.047332 1.507484 7 1 0 -0.272236 -2.498204 0.370230 8 6 0 -0.383721 1.414257 0.512284 9 1 0 -0.272238 2.498205 0.370228 10 1 0 -0.089390 1.047334 1.507484 11 6 0 1.456005 -0.691456 -0.252080 12 1 0 2.000799 -1.241417 0.529727 13 1 0 1.300725 -1.241424 -1.191561 14 6 0 1.456006 0.691457 -0.252079 15 1 0 1.300726 1.241427 -1.191558 16 1 0 2.000799 1.241416 0.529730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764085 3.8583186 2.4541260 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.1994728803 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000008 -0.000085 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654644890 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 NDo= 51 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 -0.000000026 0.000000031 0.000000143 2 1 -0.000000016 0.000000002 0.000000004 3 6 -0.000000023 0.000000028 -0.000000141 4 1 -0.000000017 -0.000000003 -0.000000005 5 6 0.000000079 -0.000000007 0.000000015 6 1 -0.000000009 0.000000005 -0.000000016 7 1 0.000000002 0.000000031 -0.000000002 8 6 0.000000066 -0.000000036 -0.000000016 9 1 -0.000000007 0.000000028 0.000000004 10 1 -0.000000008 0.000000015 0.000000015 11 6 -0.000000060 -0.000000023 -0.000000185 12 1 0.000000013 -0.000000042 -0.000000018 13 1 0.000000000 -0.000000005 -0.000000017 14 6 -0.000000015 -0.000000009 0.000000204 15 1 0.000000013 -0.000000011 0.000000007 16 1 0.000000008 -0.000000006 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000204 RMS 0.000000054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000214 RMS 0.000000033 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60910 Eigenvalues --- 0.61216 0.72709 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 R14 1 -0.57799 -0.57799 -0.17504 0.17504 0.15641 D12 D8 D15 D5 R2 1 -0.15250 0.15250 -0.14058 0.14058 -0.13472 RFO step: Lambda0=1.266348137D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A10 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A11 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A12 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A13 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A16 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A17 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A18 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A19 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A20 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A27 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A28 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A29 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D3 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D6 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D7 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D8 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D9 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D10 -1.04309 0.00000 0.00000 0.00000 0.00000 -1.04308 D11 2.95125 0.00000 0.00000 0.00000 0.00000 2.95126 D12 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D13 1.04308 0.00000 0.00000 0.00000 0.00000 1.04308 D14 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D15 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D16 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D17 3.03753 0.00000 0.00000 0.00000 0.00000 3.03753 D18 -1.23356 0.00000 0.00000 0.00000 0.00000 -1.23356 D19 0.90475 0.00000 0.00000 0.00000 0.00000 0.90475 D20 0.91690 0.00000 0.00000 0.00000 0.00000 0.91690 D21 2.92900 0.00000 0.00000 0.00000 0.00000 2.92900 D22 -1.21588 0.00000 0.00000 0.00000 0.00000 -1.21588 D23 -1.09105 0.00000 0.00000 0.00000 0.00000 -1.09105 D24 0.92105 0.00000 0.00000 0.00000 0.00000 0.92105 D25 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D26 -0.90474 0.00000 0.00000 0.00000 0.00000 -0.90475 D27 1.23356 0.00000 0.00000 0.00000 0.00000 1.23356 D28 -3.03753 0.00000 0.00000 0.00000 0.00000 -3.03753 D29 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D30 -0.92105 0.00000 0.00000 0.00000 0.00000 -0.92105 D31 1.09105 0.00000 0.00000 0.00000 0.00000 1.09105 D32 1.21589 0.00000 0.00000 0.00000 0.00000 1.21588 D33 -2.92900 0.00000 0.00000 0.00000 0.00000 -2.92900 D34 -0.91690 0.00000 0.00000 0.00000 0.00000 -0.91690 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D37 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 D38 -1.78562 0.00000 0.00000 0.00000 0.00000 -1.78562 D39 2.69679 0.00000 0.00000 0.00000 0.00000 2.69679 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.80077 0.00000 0.00000 0.00000 0.00000 1.80077 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.453759D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6451 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1843 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1843 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6451 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2464 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9992 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3389 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7432 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.87 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6382 -DE/DX = 0.0 ! ! A13 A(3,8,9) 119.9992 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2464 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.339 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7432 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6382 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.87 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1762 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8585 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9416 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.991 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.009 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9416 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.8584 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1763 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.009 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.991 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8628 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8628 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6447 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6434 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9734 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6174 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0945 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.7644 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0945 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6174 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7644 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6434 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6447 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9735 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0376 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6776 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.8382 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5344 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.8192 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6649 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5123 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7725 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.2884 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.838 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6778 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0374 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2882 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.7723 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.5125 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6651 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.8191 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5343 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) -0.0001 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1767 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.3084 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.3085 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5149 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1765 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203394 1.262952 -0.695866 2 1 0 0.960882 1.868572 -1.218830 3 6 0 0.204014 1.259912 0.701609 4 1 0 0.961969 1.863251 1.226530 5 6 0 -0.576882 0.376119 -1.412968 6 1 0 -1.565341 0.059600 -1.046293 7 1 0 -0.432938 0.270084 -2.497213 8 6 0 -0.575626 0.369965 1.415538 9 1 0 -0.430719 0.259212 2.499183 10 1 0 -1.564411 0.055043 1.048368 11 6 0 0.227294 -1.448265 -0.694494 12 1 0 -0.542829 -2.008591 -1.245333 13 1 0 1.162964 -1.271566 -1.244493 14 6 0 0.227906 -1.451274 0.688417 15 1 0 1.164063 -1.276970 1.238351 16 1 0 -0.541730 -2.013994 1.237494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421224 3.398025 0.000000 6 H 2.167781 3.111905 2.761616 3.847879 1.100766 7 H 2.153035 2.476321 3.408508 4.283715 1.098886 8 C 2.421224 3.398025 1.381861 2.151703 2.828514 9 H 3.408508 4.283715 2.153035 2.476321 3.916626 10 H 2.761617 3.847879 2.167781 3.111905 2.671419 11 C 2.711322 3.437221 3.046943 3.898232 2.119264 12 H 3.400259 4.158635 3.877044 4.833807 2.390838 13 H 2.765059 3.146738 3.333958 3.996678 2.402148 14 C 3.046943 3.898233 2.711323 3.437222 2.898770 15 H 3.333960 3.996681 2.765060 3.146740 3.576743 16 H 3.877044 4.833807 3.400260 4.158637 3.569150 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671418 3.916626 0.000000 9 H 3.727951 4.996409 1.098886 0.000000 10 H 2.094666 3.727951 1.100766 1.852514 0.000000 11 C 2.368746 2.576514 2.898771 3.680765 2.916797 12 H 2.315721 2.602237 3.569151 4.379144 3.250120 13 H 3.042192 2.548116 3.576742 4.347208 3.802062 14 C 2.916795 3.680765 2.119265 2.576515 2.368746 15 H 3.802061 4.347210 2.402147 2.548114 3.042191 16 H 3.250117 4.379142 2.390839 2.602240 2.315720 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482850 1.099636 0.000000 16 H 2.155000 2.482833 3.101200 1.100218 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255087 -0.698739 -0.286647 2 1 0 -1.843089 -1.222684 -1.057227 3 6 0 -1.255087 0.698738 -0.286648 4 1 0 -1.843090 1.222682 -1.057227 5 6 0 -0.383719 -1.414257 0.512285 6 1 0 -0.089389 -1.047332 1.507484 7 1 0 -0.272236 -2.498204 0.370230 8 6 0 -0.383721 1.414257 0.512284 9 1 0 -0.272238 2.498205 0.370228 10 1 0 -0.089390 1.047334 1.507484 11 6 0 1.456005 -0.691456 -0.252080 12 1 0 2.000799 -1.241417 0.529727 13 1 0 1.300725 -1.241424 -1.191561 14 6 0 1.456006 0.691457 -0.252079 15 1 0 1.300726 1.241427 -1.191558 16 1 0 2.000799 1.241416 0.529730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764085 3.8583186 2.4541260 ********************************************************************** 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 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212139 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895379 Mulliken charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165122 4 H 0.121460 5 C -0.169138 6 H 0.109929 7 H 0.102384 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212139 12 H 0.104621 13 H 0.108004 14 C -0.212139 15 H 0.108004 16 H 0.104621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043662 5 C 0.043175 8 C 0.043175 11 C 0.000487 14 C 0.000487 APT charges: 1 1 C -0.168940 2 H 0.101528 3 C -0.168940 4 H 0.101528 5 C -0.032819 6 H 0.044898 7 H 0.067333 8 C -0.032819 9 H 0.067333 10 H 0.044898 11 C -0.129076 12 H 0.064624 13 H 0.052432 14 C -0.129076 15 H 0.052433 16 H 0.064624 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 3 C -0.067412 5 C 0.079412 8 C 0.079412 11 C -0.012019 14 C -0.012019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994728803D+02 E-N=-2.403666266211D+02 KE=-2.140087018646D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2245 -1.6474 -0.0754 -0.0032 0.0191 1.9415 Low frequencies --- 2.2004 147.2428 246.6344 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288804 1.4055221 1.2374330 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 -- -956.2245 147.2428 246.6344 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6239 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3893 389.6282 422.1006 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 13 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 506.0023 629.6318 685.4390 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 6 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 7 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4808 816.7561 876.3326 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2715 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1878 923.2270 938.4608 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2574 29.2444 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 7 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3555 992.5139 1046.3873 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6405 2.4789 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 6 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 7 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5060 1100.6192 1101.1081 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2567 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 2 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 4 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 5 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 6 1 0.37 -0.22 0.02 0.34 0.05 -0.10 -0.24 -0.19 0.15 7 1 -0.21 0.11 -0.36 0.26 0.04 -0.12 -0.38 0.00 -0.01 8 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 9 1 0.21 0.11 0.36 0.27 -0.04 -0.12 0.38 0.00 0.01 10 1 -0.37 -0.22 -0.02 0.34 -0.05 -0.10 0.24 -0.19 -0.15 11 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.31 0.09 -0.15 -0.28 -0.10 0.13 13 1 0.20 0.01 -0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 14 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 0.30 -0.04 -0.07 16 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 22 23 24 A A A Frequencies -- 1170.6389 1208.3177 1268.0147 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 7 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6936 1370.8619 1393.0715 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4079 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 7 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6021 1484.0958 1540.6068 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 2 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 4 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 5 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 6 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 7 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 9 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7208 1720.4372 3144.6602 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 6 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 7 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1890 3150.6587 3174.1995 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 7 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5967 3183.4625 3187.2225 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3780 42.2176 18.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 7 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8983 3197.8605 3198.5547 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1581 4.4136 40.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 7 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 10 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 13 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.37951 467.75329 735.39060 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85832 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.00 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207877D-51 -51.682194 -119.002651 Total V=0 0.287564D+14 13.458735 30.989882 Vib (Bot) 0.527528D-64 -64.277754 -148.004999 Vib (Bot) 1 0.137819D+01 0.139310 0.320773 Vib (Bot) 2 0.792595D+00 -0.100949 -0.232443 Vib (Bot) 3 0.708638D+00 -0.149576 -0.344411 Vib (Bot) 4 0.460898D+00 -0.336395 -0.774578 Vib (Bot) 5 0.415321D+00 -0.381616 -0.878704 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729751D+01 0.863175 1.987533 Vib (V=0) 1 0.196609D+01 0.293603 0.676046 Vib (V=0) 2 0.143713D+01 0.157495 0.362646 Vib (V=0) 3 0.136728D+01 0.135856 0.312820 Vib (V=0) 4 0.118002D+01 0.071889 0.165531 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000026 0.000000031 0.000000143 2 1 -0.000000016 0.000000002 0.000000004 3 6 -0.000000023 0.000000028 -0.000000141 4 1 -0.000000017 -0.000000003 -0.000000005 5 6 0.000000079 -0.000000007 0.000000015 6 1 -0.000000009 0.000000005 -0.000000016 7 1 0.000000002 0.000000031 -0.000000002 8 6 0.000000066 -0.000000036 -0.000000016 9 1 -0.000000007 0.000000028 0.000000004 10 1 -0.000000008 0.000000015 0.000000015 11 6 -0.000000060 -0.000000023 -0.000000185 12 1 0.000000013 -0.000000042 -0.000000018 13 1 0.000000000 -0.000000005 -0.000000017 14 6 -0.000000015 -0.000000009 0.000000204 15 1 0.000000013 -0.000000011 0.000000007 16 1 0.000000008 -0.000000006 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000204 RMS 0.000000054 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RAM1|ZDO|C6H10|JAS213|09-Feb-2016| 0||# opt=(calcall,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||DielsAlderTS_OPT||0,1|C,0.2033935787,1.2629522178,-0.69586 56833|H,0.9608824403,1.8685719407,-1.2188296726|C,0.2040142276,1.25991 15525,0.7016087062|H,0.9619685895,1.863251175,1.2265300969|C,-0.576882 1226,0.3761191938,-1.4129683892|H,-1.565340726,0.059600382,-1.04629333 08|H,-0.4329378495,0.2700837044,-2.4972134207|C,-0.5756260878,0.369965 0769,1.4155383044|H,-0.4307186921,0.259212455,2.4991832942|H,-1.564410 7571,0.0550432245,1.0483676889|C,0.2272935604,-1.4482645722,-0.6944935 063|H,-0.542829186,-2.0085910268,-1.2453332763|H,1.1629635837,-1.27156 61487,-1.2444928995|C,0.2279059145,-1.4512743663,0.6884167017|H,1.1640 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87,-0.00533085,-0.03119429,0.00008738,0.00085752,-0.00306431,0.0000933 2,-0.00050429,-0.00018543,-0.11507706,-0.01764239,-0.10246453,0.134239 05,0.02369950,0.12984994,-0.00127682,-0.00105875,-0.00379030,0.0000343 4,-0.00018403,0.00005532,-0.00169071,-0.00156875,0.00355203,0.00017028 ,-0.00017632,-0.00003479,-0.00008127,0.00491843,-0.00013875,0.00031155 ,-0.00043481,0.00011089,0.00006187,-0.00014328,0.00006525,0.00141665,0 .00655826,0.00012584,-0.00006880,-0.00002359,-0.00006432,0.00009002,0. 00076762,-0.00016836,0.00239652,-0.00608571,0.01275181,-0.00016691,0.0 0151260,-0.00027632,0.00079118,-0.00180774,-0.00009866,-0.17282985,-0. 10343399,0.08882948,-0.02331063,-0.01570688,0.00790726,0.19415281,0.00 326594,0.00304495,0.00910300,-0.00026802,0.00034696,-0.00008212,0.0042 6925,0.00388029,-0.00922594,-0.00044946,0.00037921,0.00001808,-0.00006 412,-0.01077301,0.00007765,-0.00062751,0.00102654,-0.00031205,-0.00012 218,0.00024589,-0.00004848,-0.00095103,-0.02909702,-0.00114763,-0.0000 1747,-0.00039196,-0.00031896,0.00037786,-0.00100634,0.00052362,-0.0067 1642,0.00940080,-0.00627436,0.00151171,-0.00261781,0.00036363,-0.00080 234,0.00328383,-0.00082918,-0.10745545,-0.09425946,0.08735678,-0.00881 810,-0.00034244,0.00204280,0.11686718,0.11687978,0.00040769,0.00026380 ,0.00143671,-0.00000930,0.00007828,-0.00004432,0.00067650,0.00070973,- 0.00141737,-0.00007987,0.00005803,0.00000580,0.00012200,-0.00179681,-0 .00049342,-0.00005871,0.00011752,-0.00000226,-0.00010254,0.00014526,-0 .00001949,0.00010972,-0.00270596,0.00091990,0.00001149,-0.00035874,-0. 00014907,-0.00020808,0.00023096,0.00024882,0.02401091,0.01762702,-0.03 104909,0.00028287,-0.00037547,-0.00020734,-0.00066071,0.00034319,-0.00 306589,0.09117973,0.07117823,-0.10191784,-0.00685564,-0.00426837,0.006 73628,-0.10882609,-0.08124698,0.12901858||0.00000003,-0.00000003,-0.00 000014,0.00000002,0.,0.,0.00000002,-0.00000003,0.00000014,0.00000002,0 .,0.,-0.00000008,0.,-0.00000001,0.,0.,0.00000002,0.,-0.00000003,0.,-0. 00000007,0.00000004,0.00000002,0.,-0.00000003,0.,0.,-0.00000002,-0.000 00002,0.00000006,0.00000002,0.00000019,-0.00000001,0.00000004,0.000000 02,0.,0.,0.00000002,0.00000001,0.,-0.00000020,-0.00000001,0.00000001,0 .,0.,0.,-0.00000001|||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 10:01:51 2016. 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" ---------------- DielsAlderTS_OPT ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2033935787,1.2629522178,-0.6958656833 H,0,0.9608824403,1.8685719407,-1.2188296726 C,0,0.2040142276,1.2599115525,0.7016087062 H,0,0.9619685895,1.863251175,1.2265300969 C,0,-0.5768821226,0.3761191938,-1.4129683892 H,0,-1.565340726,0.059600382,-1.0462933308 H,0,-0.4329378495,0.2700837044,-2.4972134207 C,0,-0.5756260878,0.3699650769,1.4155383044 H,0,-0.4307186921,0.259212455,2.4991832942 H,0,-1.5644107571,0.0550432245,1.0483676889 C,0,0.2272935604,-1.4482645722,-0.6944935063 H,0,-0.542829186,-2.0085910268,-1.2453332763 H,0,1.1629635837,-1.2715661487,-1.2444928995 C,0,0.2279059145,-1.4512743663,0.6884167017 H,0,1.1640630315,-1.276970464,1.2383512945 H,0,-0.5417301451,-2.0139941962,1.2374940943 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.393 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6451 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1843 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1843 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6451 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2464 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.9992 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3389 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7432 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.87 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 101.6382 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 119.9992 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.2464 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.339 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7432 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.6382 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.87 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.1762 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.8585 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.9416 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.991 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.009 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9416 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.8584 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.1763 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.009 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.991 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2787 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8628 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8628 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -155.6447 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.6434 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 109.9734 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 34.6174 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -169.0945 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -59.7644 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 169.0945 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -34.6174 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 59.7644 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -0.6434 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 155.6447 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -109.9735 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 174.0376 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -70.6776 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 51.8382 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 52.5344 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 167.8192 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -69.6649 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -62.5123 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 52.7725 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 175.2884 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) -51.838 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 70.6778 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -174.0374 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.2882 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.7723 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.5125 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.6651 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.8191 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.5343 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.1767 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.3084 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.3085 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5149 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.1765 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.515 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 0.203394 1.262952 -0.695866 2 1 0 0.960882 1.868572 -1.218830 3 6 0 0.204014 1.259912 0.701609 4 1 0 0.961969 1.863251 1.226530 5 6 0 -0.576882 0.376119 -1.412968 6 1 0 -1.565341 0.059600 -1.046293 7 1 0 -0.432938 0.270084 -2.497213 8 6 0 -0.575626 0.369965 1.415538 9 1 0 -0.430719 0.259212 2.499183 10 1 0 -1.564411 0.055043 1.048368 11 6 0 0.227294 -1.448265 -0.694494 12 1 0 -0.542829 -2.008591 -1.245333 13 1 0 1.162964 -1.271566 -1.244493 14 6 0 0.227906 -1.451274 0.688417 15 1 0 1.164063 -1.276970 1.238351 16 1 0 -0.541730 -2.013994 1.237494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421224 3.398025 0.000000 6 H 2.167781 3.111905 2.761616 3.847879 1.100766 7 H 2.153035 2.476321 3.408508 4.283715 1.098886 8 C 2.421224 3.398025 1.381861 2.151703 2.828514 9 H 3.408508 4.283715 2.153035 2.476321 3.916626 10 H 2.761617 3.847879 2.167781 3.111905 2.671419 11 C 2.711322 3.437221 3.046943 3.898232 2.119264 12 H 3.400259 4.158635 3.877044 4.833807 2.390838 13 H 2.765059 3.146738 3.333958 3.996678 2.402148 14 C 3.046943 3.898233 2.711323 3.437222 2.898770 15 H 3.333960 3.996681 2.765060 3.146740 3.576743 16 H 3.877044 4.833807 3.400260 4.158637 3.569150 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671418 3.916626 0.000000 9 H 3.727951 4.996409 1.098886 0.000000 10 H 2.094666 3.727951 1.100766 1.852514 0.000000 11 C 2.368746 2.576514 2.898771 3.680765 2.916797 12 H 2.315721 2.602237 3.569151 4.379144 3.250120 13 H 3.042192 2.548116 3.576742 4.347208 3.802062 14 C 2.916795 3.680765 2.119265 2.576515 2.368746 15 H 3.802061 4.347210 2.402147 2.548114 3.042191 16 H 3.250117 4.379142 2.390839 2.602240 2.315720 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482850 1.099636 0.000000 16 H 2.155000 2.482833 3.101200 1.100218 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255087 -0.698739 -0.286647 2 1 0 -1.843089 -1.222684 -1.057227 3 6 0 -1.255087 0.698738 -0.286648 4 1 0 -1.843090 1.222682 -1.057227 5 6 0 -0.383719 -1.414257 0.512285 6 1 0 -0.089389 -1.047332 1.507484 7 1 0 -0.272236 -2.498204 0.370230 8 6 0 -0.383721 1.414257 0.512284 9 1 0 -0.272238 2.498205 0.370228 10 1 0 -0.089390 1.047334 1.507484 11 6 0 1.456005 -0.691456 -0.252080 12 1 0 2.000799 -1.241417 0.529727 13 1 0 1.300725 -1.241424 -1.191561 14 6 0 1.456006 0.691457 -0.252079 15 1 0 1.300726 1.241427 -1.191558 16 1 0 2.000799 1.241416 0.529730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764085 3.8583186 2.4541260 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.1994728803 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654644889 A.U. after 2 cycles NFock= 1 Conv=0.87D-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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 NDo= 51 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 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212139 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895379 Mulliken charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165122 4 H 0.121460 5 C -0.169138 6 H 0.109929 7 H 0.102384 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212139 12 H 0.104621 13 H 0.108004 14 C -0.212139 15 H 0.108004 16 H 0.104621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043662 5 C 0.043175 8 C 0.043175 11 C 0.000487 14 C 0.000487 APT charges: 1 1 C -0.168940 2 H 0.101528 3 C -0.168940 4 H 0.101528 5 C -0.032819 6 H 0.044898 7 H 0.067333 8 C -0.032819 9 H 0.067333 10 H 0.044898 11 C -0.129076 12 H 0.064624 13 H 0.052432 14 C -0.129076 15 H 0.052433 16 H 0.064624 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 3 C -0.067412 5 C 0.079412 8 C 0.079412 11 C -0.012019 14 C -0.012019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994728803D+02 E-N=-2.403666266212D+02 KE=-2.140087018625D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2245 -1.6475 -0.0754 -0.0032 0.0191 1.9415 Low frequencies --- 2.2005 147.2428 246.6344 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288805 1.4055221 1.2374330 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 -- -956.2245 147.2428 246.6344 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6239 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3893 389.6282 422.1006 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 13 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 506.0023 629.6318 685.4390 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 6 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 7 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4808 816.7561 876.3326 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2715 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1878 923.2270 938.4608 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2574 29.2444 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 7 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3555 992.5139 1046.3873 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6405 2.4789 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 6 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 7 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5060 1100.6192 1101.1081 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2567 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 2 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 4 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 5 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 6 1 0.37 -0.22 0.02 0.34 0.05 -0.10 -0.24 -0.19 0.15 7 1 -0.21 0.11 -0.36 0.26 0.04 -0.12 -0.38 0.00 -0.01 8 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 9 1 0.21 0.11 0.36 0.27 -0.04 -0.12 0.38 0.00 0.01 10 1 -0.37 -0.22 -0.02 0.34 -0.05 -0.10 0.24 -0.19 -0.15 11 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.31 0.09 -0.15 -0.28 -0.10 0.13 13 1 0.20 0.01 -0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 14 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 0.30 -0.04 -0.07 16 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 22 23 24 A A A Frequencies -- 1170.6389 1208.3177 1268.0147 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 7 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6936 1370.8619 1393.0715 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4079 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 7 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6021 1484.0958 1540.6068 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 2 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 4 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 5 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 6 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 7 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 9 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7208 1720.4372 3144.6602 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 6 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 7 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1890 3150.6587 3174.1995 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 7 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5967 3183.4625 3187.2225 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3780 42.2176 18.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 7 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8983 3197.8605 3198.5547 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1581 4.4136 40.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 7 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 10 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 13 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.37951 467.75329 735.39060 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85832 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.00 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207877D-51 -51.682194 -119.002651 Total V=0 0.287564D+14 13.458735 30.989882 Vib (Bot) 0.527528D-64 -64.277754 -148.004999 Vib (Bot) 1 0.137819D+01 0.139310 0.320773 Vib (Bot) 2 0.792595D+00 -0.100949 -0.232443 Vib (Bot) 3 0.708638D+00 -0.149576 -0.344411 Vib (Bot) 4 0.460898D+00 -0.336395 -0.774578 Vib (Bot) 5 0.415321D+00 -0.381616 -0.878704 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729751D+01 0.863175 1.987533 Vib (V=0) 1 0.196609D+01 0.293603 0.676046 Vib (V=0) 2 0.143713D+01 0.157495 0.362646 Vib (V=0) 3 0.136728D+01 0.135856 0.312820 Vib (V=0) 4 0.118002D+01 0.071889 0.165531 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000027 0.000000030 0.000000141 2 1 -0.000000015 0.000000002 0.000000004 3 6 -0.000000023 0.000000028 -0.000000139 4 1 -0.000000017 -0.000000003 -0.000000005 5 6 0.000000079 -0.000000005 0.000000014 6 1 -0.000000009 0.000000005 -0.000000016 7 1 0.000000002 0.000000031 -0.000000002 8 6 0.000000066 -0.000000033 -0.000000016 9 1 -0.000000007 0.000000028 0.000000004 10 1 -0.000000008 0.000000015 0.000000015 11 6 -0.000000060 -0.000000024 -0.000000183 12 1 0.000000013 -0.000000042 -0.000000019 13 1 -0.000000001 -0.000000004 -0.000000018 14 6 -0.000000014 -0.000000010 0.000000202 15 1 0.000000013 -0.000000011 0.000000007 16 1 0.000000008 -0.000000006 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000202 RMS 0.000000054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000213 RMS 0.000000033 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 --- -0.09593 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60910 Eigenvalues --- 0.61216 0.72709 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 R14 1 -0.57799 -0.57799 -0.17504 0.17504 0.15641 D12 D8 D15 D5 R2 1 -0.15250 0.15250 -0.14058 0.14058 -0.13472 Angle between quadratic step and forces= 75.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A10 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A11 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A12 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A13 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A16 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A17 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A18 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A19 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A20 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A27 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A28 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A29 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D3 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D6 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D7 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D8 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D9 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D10 -1.04309 0.00000 0.00000 0.00000 0.00000 -1.04308 D11 2.95125 0.00000 0.00000 0.00000 0.00000 2.95126 D12 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D13 1.04308 0.00000 0.00000 0.00000 0.00000 1.04308 D14 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D15 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D16 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D17 3.03753 0.00000 0.00000 0.00000 0.00000 3.03753 D18 -1.23356 0.00000 0.00000 0.00000 0.00000 -1.23356 D19 0.90475 0.00000 0.00000 0.00000 0.00000 0.90475 D20 0.91690 0.00000 0.00000 0.00000 0.00000 0.91690 D21 2.92900 0.00000 0.00000 0.00000 0.00000 2.92900 D22 -1.21588 0.00000 0.00000 0.00000 0.00000 -1.21588 D23 -1.09105 0.00000 0.00000 0.00000 0.00000 -1.09105 D24 0.92105 0.00000 0.00000 0.00000 0.00000 0.92105 D25 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D26 -0.90474 0.00000 0.00000 0.00000 0.00000 -0.90475 D27 1.23356 0.00000 0.00000 0.00000 0.00000 1.23356 D28 -3.03753 0.00000 0.00000 0.00000 0.00000 -3.03753 D29 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D30 -0.92105 0.00000 0.00000 0.00000 0.00000 -0.92105 D31 1.09105 0.00000 0.00000 0.00000 0.00000 1.09105 D32 1.21589 0.00000 0.00000 0.00000 0.00000 1.21588 D33 -2.92900 0.00000 0.00000 0.00000 0.00000 -2.92900 D34 -0.91690 0.00000 0.00000 0.00000 0.00000 -0.91690 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D37 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 D38 -1.78562 0.00000 0.00000 0.00000 0.00000 -1.78562 D39 2.69679 0.00000 0.00000 0.00000 0.00000 2.69679 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.80077 0.00000 0.00000 0.00000 0.00000 1.80077 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.454401D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6451 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1843 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1843 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6451 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2464 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9992 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3389 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7432 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.87 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6382 -DE/DX = 0.0 ! ! A13 A(3,8,9) 119.9992 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2464 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.339 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7432 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6382 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.87 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1762 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8585 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9416 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.991 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.009 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9416 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.8584 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1763 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.009 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.991 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8628 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8628 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6447 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6434 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9734 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6174 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0945 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.7644 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0945 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6174 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7644 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6434 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6447 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9735 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0376 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6776 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.8382 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5344 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.8192 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6649 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5123 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7725 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.2884 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.838 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6778 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0374 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2882 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.7723 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.5125 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6651 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.8191 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5343 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) -0.0001 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1767 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.3084 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.3085 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5149 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1765 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RAM1|ZDO|C6H10|JAS213|09-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diel sAlderTS_OPT||0,1|C,0.2033935787,1.2629522178,-0.6958656833|H,0.960882 4403,1.8685719407,-1.2188296726|C,0.2040142276,1.2599115525,0.70160870 62|H,0.9619685895,1.863251175,1.2265300969|C,-0.5768821226,0.376119193 8,-1.4129683892|H,-1.565340726,0.059600382,-1.0462933308|H,-0.43293784 95,0.2700837044,-2.4972134207|C,-0.5756260878,0.3699650769,1.415538304 4|H,-0.4307186921,0.259212455,2.4991832942|H,-1.5644107571,0.055043224 5,1.0483676889|C,0.2272935604,-1.4482645722,-0.6944935063|H,-0.5428291 86,-2.0085910268,-1.2453332763|H,1.1629635837,-1.2715661487,-1.2444928 995|C,0.2279059145,-1.4512743663,0.6884167017|H,1.1640630315,-1.276970 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 10:01:55 2016.