Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59868 -0.17733 -0.24234 H -2.33343 -0.479 0.49882 H -1.67336 -0.72822 -1.17583 C -1.14407 1.13918 -0.26162 H -0.79752 1.59263 -1.17898 H -1.43376 1.8409 0.50625 C 0.92058 1.20032 0.49566 H 0.49178 0.99777 1.46928 H 1.19943 2.23304 0.35055 C 1.45119 0.19581 -0.29544 H 2.19553 0.44042 -1.05392 C 0.91213 -1.09659 -0.27531 H 1.25684 -1.82345 -1.00891 C -0.19671 -1.38936 0.51962 H -0.29658 -0.94725 1.50902 H -0.67555 -2.35902 0.44024 Add virtual bond connecting atoms C14 and C1 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0038 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0804 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.3844 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.4005 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3954 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.5081 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.5145 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 92.6255 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.3249 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 93.9053 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.4018 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8724 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.1181 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.6524 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 113.7065 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 121.9924 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 121.2216 calculate D2E/DX2 analytically ! ! A13 A(7,10,11) 119.7574 calculate D2E/DX2 analytically ! ! A14 A(7,10,12) 120.9227 calculate D2E/DX2 analytically ! ! A15 A(11,10,12) 118.6682 calculate D2E/DX2 analytically ! ! A16 A(10,12,13) 118.9833 calculate D2E/DX2 analytically ! ! A17 A(10,12,14) 120.5095 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 119.6948 calculate D2E/DX2 analytically ! ! A19 A(1,14,12) 102.2653 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 92.05 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 101.776 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 120.3718 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 119.7902 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9112 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -152.0801 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 6.1291 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -4.5432 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 153.666 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 102.4511 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -99.3397 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -176.8061 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -55.102 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 58.8136 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 69.4057 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -168.8902 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -54.9746 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -53.9028 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 67.8012 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -178.2831 calculate D2E/DX2 analytically ! ! D16 D(8,7,10,11) -156.3744 calculate D2E/DX2 analytically ! ! D17 D(8,7,10,12) 33.001 calculate D2E/DX2 analytically ! ! D18 D(9,7,10,11) 2.5299 calculate D2E/DX2 analytically ! ! D19 D(9,7,10,12) -168.0948 calculate D2E/DX2 analytically ! ! D20 D(7,10,12,13) 171.333 calculate D2E/DX2 analytically ! ! D21 D(7,10,12,14) 1.6848 calculate D2E/DX2 analytically ! ! D22 D(11,10,12,13) 0.6083 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,14) -169.0399 calculate D2E/DX2 analytically ! ! D24 D(10,12,14,1) 61.462 calculate D2E/DX2 analytically ! ! D25 D(10,12,14,15) -38.3162 calculate D2E/DX2 analytically ! ! D26 D(10,12,14,16) 172.8765 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,1) -108.1128 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 152.109 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 3.3017 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 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 -1.598683 -0.177327 -0.242339 2 1 0 -2.333425 -0.479002 0.498822 3 1 0 -1.673363 -0.728223 -1.175830 4 6 0 -1.144068 1.139177 -0.261623 5 1 0 -0.797522 1.592633 -1.178981 6 1 0 -1.433760 1.840899 0.506254 7 6 0 0.920581 1.200321 0.495663 8 1 0 0.491777 0.997774 1.469282 9 1 0 1.199426 2.233038 0.350553 10 6 0 1.451190 0.195809 -0.295435 11 1 0 2.195528 0.440423 -1.053918 12 6 0 0.912126 -1.096588 -0.275311 13 1 0 1.256842 -1.823450 -1.008908 14 6 0 -0.196707 -1.389363 0.519622 15 1 0 -0.296580 -0.947253 1.509016 16 1 0 -0.675553 -2.359015 0.440243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086358 0.000000 3 H 1.086494 1.817210 0.000000 4 C 1.392921 2.147405 2.145486 0.000000 5 H 2.156830 3.076637 2.480621 1.080399 0.000000 6 H 2.158895 2.488251 3.080131 1.079801 1.818365 7 C 2.964667 3.661788 3.638917 2.199999 2.431094 8 H 2.946274 3.332330 3.829297 2.385795 3.004904 9 H 3.740427 4.456252 4.399071 2.657679 2.595649 10 C 3.073073 3.925497 3.375168 2.761603 2.790784 11 H 3.928907 4.875219 4.043379 3.502698 3.209607 12 C 2.674003 3.393272 2.762495 3.037559 3.312314 13 H 3.383988 4.119564 3.132648 3.885867 3.989857 14 C 2.003785 2.322661 2.343539 2.810934 3.484039 15 H 2.314196 2.321312 3.025211 2.864714 3.731929 16 H 2.465330 2.507273 2.503358 3.598537 4.272269 6 7 8 9 10 6 H 0.000000 7 C 2.439954 0.000000 8 H 2.312137 1.082974 0.000000 9 H 2.666774 1.079498 1.810580 0.000000 10 C 3.416425 1.384351 2.162833 2.151973 0.000000 11 H 4.191325 2.145725 3.095149 2.485604 1.090491 12 C 3.839643 2.422863 2.758016 3.400097 1.400459 13 H 4.791921 3.394112 3.832239 4.278613 2.150400 14 C 3.459056 2.820526 2.659753 3.885815 2.427479 15 H 3.173720 2.668415 2.099099 3.700584 2.759952 16 H 4.268315 3.901229 3.699948 4.960901 3.404612 11 12 13 14 15 11 H 0.000000 12 C 2.148430 0.000000 13 H 2.451179 1.088725 0.000000 14 C 3.398078 1.395402 2.153518 0.000000 15 H 3.834694 2.160346 3.085577 1.088272 0.000000 16 H 4.279308 2.150922 2.474069 1.084352 1.810792 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 1.598683 0.177326 -0.242339 2 1 0 2.333425 0.479000 0.498822 3 1 0 1.673364 0.728222 -1.175830 4 6 0 1.144067 -1.139178 -0.261623 5 1 0 0.797521 -1.592634 -1.178981 6 1 0 1.433759 -1.840900 0.506254 7 6 0 -0.920582 -1.200320 0.495663 8 1 0 -0.491778 -0.997774 1.469282 9 1 0 -1.199427 -2.233037 0.350553 10 6 0 -1.451190 -0.195808 -0.295435 11 1 0 -2.195528 -0.440422 -1.053918 12 6 0 -0.912125 1.096589 -0.275311 13 1 0 -1.256841 1.823451 -1.008908 14 6 0 0.196708 1.389363 0.519622 15 1 0 0.296581 0.947253 1.509016 16 1 0 0.675555 2.359015 0.440243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440885 3.8263434 2.4521163 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 143.9487528536 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 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113063331642 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 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= 48 RMS=1.71D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.47D-03 Max=4.11D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.64D-04 Max=7.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.50D-04 Max=1.33D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.16D-05 Max=1.46D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.04D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.64D-07 Max=8.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.86D-07 Max=2.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=3.04D-08 Max=2.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=2.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05557 -0.95263 -0.92202 -0.80661 -0.75153 Alpha occ. eigenvalues -- -0.65593 -0.61794 -0.58757 -0.52837 -0.51280 Alpha occ. eigenvalues -- -0.49859 -0.46531 -0.45995 -0.44044 -0.42954 Alpha occ. eigenvalues -- -0.33738 -0.31329 Alpha virt. eigenvalues -- 0.01132 0.03515 0.10027 0.18705 0.19238 Alpha virt. eigenvalues -- 0.20636 0.20973 0.21624 0.21736 0.22579 Alpha virt. eigenvalues -- 0.22944 0.23410 0.23904 0.24027 0.24335 Alpha virt. eigenvalues -- 0.24402 0.24947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.270580 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862734 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857458 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281970 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856538 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863567 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.284471 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850919 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138293 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863653 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174465 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861358 0.000000 0.000000 0.000000 14 C 0.000000 4.247955 0.000000 0.000000 15 H 0.000000 0.000000 0.853426 0.000000 16 H 0.000000 0.000000 0.000000 0.868064 Mulliken charges: 1 1 C -0.270580 2 H 0.137266 3 H 0.142542 4 C -0.281970 5 H 0.143462 6 H 0.136433 7 C -0.284471 8 H 0.149081 9 H 0.135452 10 C -0.138293 11 H 0.136347 12 C -0.174465 13 H 0.138642 14 C -0.247955 15 H 0.146574 16 H 0.131936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009228 4 C -0.002076 7 C 0.000063 10 C -0.001946 12 C -0.035823 14 C 0.030554 APT charges: 1 1 C -0.270580 2 H 0.137266 3 H 0.142542 4 C -0.281970 5 H 0.143462 6 H 0.136433 7 C -0.284471 8 H 0.149081 9 H 0.135452 10 C -0.138293 11 H 0.136347 12 C -0.174465 13 H 0.138642 14 C -0.247955 15 H 0.146574 16 H 0.131936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009228 4 C -0.002076 7 C 0.000063 10 C -0.001946 12 C -0.035823 14 C 0.030554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5982 Y= -0.0992 Z= 0.1405 Tot= 0.6225 N-N= 1.439487528536D+02 E-N=-2.459809775576D+02 KE=-2.101946131564D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.107 0.692 60.254 4.683 -2.628 24.772 Calling FoFJK, ICntrl= 100147 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 0.005959358 -0.005174209 0.003309311 2 1 0.000011598 -0.000009216 -0.000029168 3 1 0.000010818 -0.000004729 -0.000012964 4 6 0.011636802 0.000388001 0.004332002 5 1 0.000019774 0.000002816 -0.000031520 6 1 0.000023112 -0.000020374 -0.000020822 7 6 -0.011687647 -0.000329536 -0.004209876 8 1 0.000006075 -0.000008026 -0.000021442 9 1 0.000002119 0.000010364 -0.000024065 10 6 -0.000046832 -0.000071637 -0.000015914 11 1 0.000005507 0.000001218 -0.000008614 12 6 0.000054847 0.000030667 -0.000078156 13 1 0.000025016 0.000001835 0.000030436 14 6 -0.006018599 0.005200420 -0.003173002 15 1 0.000005796 -0.000008071 -0.000022444 16 1 -0.000007744 -0.000009523 -0.000023762 ------------------------------------------------------------------- Cartesian Forces: Max 0.011687647 RMS 0.003080059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026459718 RMS 0.007641703 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.57081 0.00442 0.00761 0.01100 0.01690 Eigenvalues --- 0.01811 0.02605 0.03119 0.03428 0.03620 Eigenvalues --- 0.03811 0.04055 0.04342 0.05557 0.06273 Eigenvalues --- 0.07371 0.08050 0.09087 0.09452 0.10506 Eigenvalues --- 0.11038 0.11174 0.11397 0.12274 0.14447 Eigenvalues --- 0.20042 0.23652 0.25809 0.25874 0.26361 Eigenvalues --- 0.26642 0.26778 0.27425 0.27611 0.27818 Eigenvalues --- 0.28511 0.29236 0.42782 0.55378 0.62387 Eigenvalues --- 0.76247 0.81482 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 -0.44736 0.30747 -0.27101 0.25595 -0.25280 R11 D24 A21 A14 D17 1 -0.24603 -0.23339 0.23180 -0.17646 0.17360 RFO step: Lambda0=4.038959913D-03 Lambda=-4.43502991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04337280 RMS(Int)= 0.00162703 Iteration 2 RMS(Cart)= 0.00272388 RMS(Int)= 0.00093362 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00093362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05292 -0.00003 0.00000 -0.00747 -0.00747 2.04545 R2 2.05318 0.00001 0.00000 -0.00658 -0.00658 2.04660 R3 2.63224 0.00410 0.00000 -0.02388 -0.02388 2.60836 R4 3.78660 -0.01814 0.00000 0.20748 0.20748 3.99409 R5 2.04166 0.00003 0.00000 0.00534 0.00534 2.04699 R6 2.04053 -0.00003 0.00000 0.00527 0.00527 2.04580 R7 2.04652 -0.00002 0.00000 0.00454 0.00454 2.05107 R8 2.03996 0.00001 0.00000 0.00434 0.00434 2.04430 R9 2.61604 0.00181 0.00000 -0.00944 -0.00944 2.60660 R10 2.06073 0.00001 0.00000 -0.00139 -0.00139 2.05934 R11 2.64648 -0.00482 0.00000 0.02055 0.02055 2.66703 R12 2.05739 -0.00001 0.00000 0.00242 0.00242 2.05981 R13 2.63693 -0.00686 0.00000 -0.03186 -0.03186 2.60507 R14 2.05654 -0.00002 0.00000 -0.00643 -0.00643 2.05011 R15 2.04913 0.00001 0.00000 -0.00547 -0.00547 2.04366 A1 1.98109 -0.00132 0.00000 0.01416 0.01027 1.99136 A2 2.08592 0.00258 0.00000 0.02624 0.02440 2.11032 A3 1.61662 0.00815 0.00000 -0.05624 -0.05580 1.56082 A4 2.08261 0.00254 0.00000 0.02249 0.02057 2.10318 A5 1.63896 0.00819 0.00000 -0.05848 -0.05810 1.58086 A6 1.92687 -0.02198 0.00000 -0.00503 -0.00459 1.92229 A7 2.10962 -0.00002 0.00000 -0.00269 -0.00289 2.10673 A8 2.11391 0.00002 0.00000 -0.00261 -0.00281 2.11111 A9 2.00106 0.00000 0.00000 -0.00660 -0.00681 1.99425 A10 1.98455 0.00002 0.00000 -0.00497 -0.00520 1.97935 A11 2.12917 0.00000 0.00000 -0.00323 -0.00345 2.12572 A12 2.11572 -0.00001 0.00000 -0.00374 -0.00396 2.11176 A13 2.09016 0.00492 0.00000 0.00577 0.00573 2.09589 A14 2.11050 -0.01184 0.00000 -0.00217 -0.00221 2.10829 A15 2.07115 0.00598 0.00000 -0.00599 -0.00603 2.06513 A16 2.07665 0.00856 0.00000 -0.01439 -0.01440 2.06225 A17 2.10329 -0.02144 0.00000 0.00535 0.00533 2.10862 A18 2.08907 0.01186 0.00000 0.00731 0.00728 2.09635 A19 1.78487 -0.02646 0.00000 -0.04679 -0.04614 1.73873 A20 1.60658 0.00048 0.00000 -0.07431 -0.07372 1.53286 A21 1.77633 0.01906 0.00000 0.00406 0.00451 1.78083 A22 2.10088 0.00166 0.00000 0.02738 0.02299 2.12387 A23 2.09073 0.00449 0.00000 0.01960 0.01805 2.10878 A24 1.97067 -0.00182 0.00000 0.01322 0.01134 1.98202 D1 -2.65430 -0.00346 0.00000 -0.04560 -0.04617 -2.70047 D2 0.10697 -0.00345 0.00000 -0.08415 -0.08468 0.02230 D3 -0.07929 0.00348 0.00000 0.08068 0.08119 0.00189 D4 2.68198 0.00350 0.00000 0.04212 0.04268 2.72466 D5 1.78811 -0.00004 0.00000 0.01510 0.01510 1.80321 D6 -1.73380 -0.00003 0.00000 -0.02345 -0.02341 -1.75721 D7 -3.08585 0.00169 0.00000 0.01548 0.01510 -3.07075 D8 -0.96171 -0.00112 0.00000 0.01503 0.01653 -0.94518 D9 1.02649 -0.00036 0.00000 0.01106 0.01164 1.03813 D10 1.21136 0.00159 0.00000 0.01127 0.00978 1.22114 D11 -2.94769 -0.00122 0.00000 0.01082 0.01121 -2.93648 D12 -0.95949 -0.00047 0.00000 0.00685 0.00632 -0.95317 D13 -0.94078 0.00190 0.00000 0.01646 0.01549 -0.92529 D14 1.18335 -0.00090 0.00000 0.01601 0.01692 1.20028 D15 -3.11163 -0.00015 0.00000 0.01204 0.01203 -3.09960 D16 -2.72925 -0.00309 0.00000 -0.01045 -0.01051 -2.73976 D17 0.57598 0.00309 0.00000 0.00713 0.00712 0.58309 D18 0.04416 -0.00308 0.00000 -0.05093 -0.05092 -0.00676 D19 -2.93381 0.00310 0.00000 -0.03335 -0.03329 -2.96709 D20 2.99032 -0.01148 0.00000 -0.02945 -0.02938 2.96094 D21 0.02941 -0.00635 0.00000 -0.01922 -0.01923 0.01018 D22 0.01062 -0.00530 0.00000 -0.01314 -0.01313 -0.00252 D23 -2.95030 -0.00017 0.00000 -0.00291 -0.00298 -2.95328 D24 1.07271 -0.01817 0.00000 -0.04093 -0.04123 1.03149 D25 -0.66874 -0.00256 0.00000 0.06923 0.06995 -0.59879 D26 3.01726 -0.01101 0.00000 -0.05967 -0.06017 2.95709 D27 -1.88692 -0.01263 0.00000 -0.02839 -0.02864 -1.91557 D28 2.65480 0.00298 0.00000 0.08176 0.08254 2.73734 D29 0.05763 -0.00547 0.00000 -0.04713 -0.04758 0.01004 Item Value Threshold Converged? Maximum Force 0.026460 0.000450 NO RMS Force 0.007642 0.000300 NO Maximum Displacement 0.120970 0.001800 NO RMS Displacement 0.044685 0.001200 NO Predicted change in Energy=-4.065787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600566 -0.124336 -0.249794 2 1 0 -2.298516 -0.448066 0.511566 3 1 0 -1.643963 -0.702979 -1.164238 4 6 0 -1.110080 1.165821 -0.259686 5 1 0 -0.763482 1.618776 -1.180594 6 1 0 -1.396458 1.876347 0.505261 7 6 0 0.862247 1.186964 0.477584 8 1 0 0.444417 0.980130 1.457728 9 1 0 1.135411 2.224219 0.337000 10 6 0 1.422690 0.193444 -0.297942 11 1 0 2.147855 0.447322 -1.070763 12 6 0 0.917819 -1.123957 -0.260261 13 1 0 1.273176 -1.832600 -1.008367 14 6 0 -0.154823 -1.446430 0.543374 15 1 0 -0.308645 -0.971120 1.506371 16 1 0 -0.649272 -2.403681 0.449871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082407 0.000000 3 H 1.083013 1.817069 0.000000 4 C 1.380283 2.147519 2.143749 0.000000 5 H 2.146052 3.080839 2.483155 1.083222 0.000000 6 H 2.148139 2.493320 3.082435 1.082591 1.819096 7 C 2.883408 3.558778 3.542394 2.105728 2.361994 8 H 2.883996 3.233983 3.750852 2.323887 2.971133 9 H 3.653165 4.354702 4.306637 2.553129 2.505085 10 C 3.040293 3.861892 3.310348 2.713283 2.754994 11 H 3.879620 4.803718 3.963561 3.433399 3.140104 12 C 2.709541 3.375997 2.749022 3.058669 3.346097 13 H 3.428118 4.121179 3.132098 3.902686 4.011188 14 C 2.113580 2.364987 2.384574 2.895044 3.569036 15 H 2.338849 2.285346 2.997853 2.885787 3.759550 16 H 2.567081 2.558954 2.546988 3.668401 4.341845 6 7 8 9 10 6 H 0.000000 7 C 2.361730 0.000000 8 H 2.258146 1.085378 0.000000 9 H 2.561189 1.081795 1.811426 0.000000 10 C 3.380073 1.379355 2.158302 2.147028 0.000000 11 H 4.133778 2.144117 3.094972 2.482781 1.089758 12 C 3.865712 2.426491 2.757313 3.407983 1.411332 13 H 4.813970 3.390381 3.831437 4.276303 2.152187 14 C 3.547388 2.823743 2.661452 3.896275 2.426014 15 H 3.208368 2.662089 2.092090 3.696338 2.758491 16 H 4.345112 3.895920 3.696229 4.961380 3.405482 11 12 13 14 15 11 H 0.000000 12 C 2.153792 0.000000 13 H 2.442745 1.090007 0.000000 14 C 3.390289 1.378542 2.143876 0.000000 15 H 3.832491 2.156052 3.093252 1.084871 0.000000 16 H 4.273695 2.144237 2.479596 1.081458 1.812306 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 1.407362 0.766344 -0.263386 2 1 0 1.907238 1.365278 0.486952 3 1 0 1.210566 1.291909 -1.189654 4 6 0 1.493326 -0.611123 -0.244045 5 1 0 1.367260 -1.186033 -1.153417 6 1 0 2.045350 -1.123780 0.533423 7 6 0 -0.296395 -1.429102 0.505554 8 1 0 -0.004003 -1.047647 1.478715 9 1 0 -0.116542 -2.489318 0.387760 10 6 0 -1.214842 -0.772126 -0.286569 11 1 0 -1.768312 -1.318933 -1.049618 12 6 0 -1.299031 0.636671 -0.278769 13 1 0 -1.913150 1.119491 -1.038940 14 6 0 -0.457492 1.390036 0.511567 15 1 0 -0.123871 1.041002 1.483069 16 1 0 -0.402109 2.463831 0.395598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989285 3.8823733 2.4603689 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 144.1238812514 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977579 0.009965 -0.001186 -0.210332 Ang= 24.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112904675686 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.001401362 -0.002280751 0.000157874 2 1 -0.000079323 -0.000162686 0.000347840 3 1 0.000086877 -0.000374604 -0.000169548 4 6 0.002118306 0.001778963 0.000270066 5 1 -0.000451679 0.000194389 -0.000389535 6 1 -0.000637137 0.000269718 -0.000097185 7 6 -0.001245445 0.000649427 0.000300250 8 1 0.000411801 -0.000104466 0.000397307 9 1 0.000503423 0.000106966 0.000228547 10 6 0.000912994 -0.001463920 -0.000151791 11 1 0.000048353 -0.000090130 0.000033991 12 6 0.001510369 0.001421450 -0.002099002 13 1 0.000134462 -0.000132262 0.000154569 14 6 -0.001371468 0.000405719 0.000420425 15 1 -0.000362589 0.000116400 0.000267025 16 1 -0.000177584 -0.000334211 0.000329168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280751 RMS 0.000833097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002523780 RMS 0.000665070 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.57124 0.00449 0.00901 0.01099 0.01666 Eigenvalues --- 0.01846 0.02613 0.03132 0.03426 0.03617 Eigenvalues --- 0.03852 0.04041 0.04349 0.05540 0.06267 Eigenvalues --- 0.07415 0.08031 0.09085 0.09422 0.10519 Eigenvalues --- 0.11044 0.11174 0.11404 0.12402 0.14449 Eigenvalues --- 0.20064 0.23645 0.25808 0.25874 0.26363 Eigenvalues --- 0.26642 0.26779 0.27424 0.27610 0.27817 Eigenvalues --- 0.28508 0.29236 0.42759 0.55390 0.62383 Eigenvalues --- 0.76244 0.82267 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 -0.44868 0.30627 -0.27099 0.25532 -0.25318 R11 D24 A21 A14 D17 1 -0.24561 -0.23473 0.23435 -0.17682 0.17297 RFO step: Lambda0=1.426466573D-08 Lambda=-1.06056710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01168579 RMS(Int)= 0.00005574 Iteration 2 RMS(Cart)= 0.00007619 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04545 0.00034 0.00000 0.00069 0.00069 2.04615 R2 2.04660 0.00034 0.00000 0.00050 0.00050 2.04710 R3 2.60836 0.00246 0.00000 0.00357 0.00357 2.61193 R4 3.99409 -0.00016 0.00000 -0.00114 -0.00114 3.99295 R5 2.04699 0.00027 0.00000 0.00032 0.00032 2.04731 R6 2.04580 0.00028 0.00000 0.00036 0.00036 2.04616 R7 2.05107 0.00022 0.00000 0.00046 0.00046 2.05153 R8 2.04430 0.00020 0.00000 0.00028 0.00028 2.04458 R9 2.60660 0.00112 0.00000 0.00125 0.00125 2.60786 R10 2.05934 -0.00001 0.00000 -0.00031 -0.00031 2.05903 R11 2.66703 -0.00064 0.00000 -0.00100 -0.00100 2.66603 R12 2.05981 0.00002 0.00000 -0.00069 -0.00069 2.05913 R13 2.60507 0.00252 0.00000 0.00303 0.00303 2.60809 R14 2.05011 0.00034 0.00000 0.00160 0.00160 2.05171 R15 2.04366 0.00035 0.00000 0.00081 0.00081 2.04447 A1 1.99136 0.00000 0.00000 0.00299 0.00298 1.99434 A2 2.11032 0.00003 0.00000 -0.00058 -0.00059 2.10974 A3 1.56082 -0.00046 0.00000 0.00143 0.00143 1.56224 A4 2.10318 -0.00007 0.00000 0.00205 0.00201 2.10519 A5 1.58086 -0.00057 0.00000 -0.00534 -0.00534 1.57552 A6 1.92229 0.00103 0.00000 -0.00609 -0.00609 1.91620 A7 2.10673 -0.00018 0.00000 -0.00156 -0.00158 2.10515 A8 2.11111 -0.00018 0.00000 -0.00139 -0.00140 2.10970 A9 1.99425 0.00010 0.00000 -0.00092 -0.00094 1.99331 A10 1.97935 0.00009 0.00000 -0.00079 -0.00080 1.97855 A11 2.12572 -0.00025 0.00000 -0.00119 -0.00120 2.12452 A12 2.11176 -0.00016 0.00000 -0.00091 -0.00092 2.11084 A13 2.09589 0.00011 0.00000 0.00138 0.00138 2.09726 A14 2.10829 0.00009 0.00000 -0.00248 -0.00248 2.10580 A15 2.06513 -0.00013 0.00000 0.00090 0.00090 2.06603 A16 2.06225 0.00001 0.00000 0.00496 0.00493 2.06718 A17 2.10862 0.00048 0.00000 -0.00185 -0.00188 2.10673 A18 2.09635 -0.00037 0.00000 -0.00067 -0.00071 2.09565 A19 1.73873 0.00185 0.00000 0.00583 0.00582 1.74455 A20 1.53286 -0.00013 0.00000 -0.00632 -0.00632 1.52654 A21 1.78083 -0.00136 0.00000 -0.00014 -0.00015 1.78068 A22 2.12387 -0.00005 0.00000 0.00067 0.00068 2.12455 A23 2.10878 -0.00005 0.00000 0.00319 0.00318 2.11196 A24 1.98202 -0.00009 0.00000 -0.00404 -0.00405 1.97797 D1 -2.70047 0.00041 0.00000 -0.01102 -0.01103 -2.71150 D2 0.02230 -0.00030 0.00000 -0.02210 -0.02210 0.00020 D3 0.00189 0.00032 0.00000 0.00159 0.00159 0.00349 D4 2.72466 -0.00039 0.00000 -0.00949 -0.00948 2.71518 D5 1.80321 0.00027 0.00000 -0.00834 -0.00835 1.79486 D6 -1.75721 -0.00044 0.00000 -0.01942 -0.01942 -1.77663 D7 -3.07075 0.00011 0.00000 0.01051 0.01051 -3.06024 D8 -0.94518 0.00015 0.00000 0.01043 0.01042 -0.93476 D9 1.03813 -0.00005 0.00000 0.00492 0.00492 1.04305 D10 1.22114 0.00011 0.00000 0.00747 0.00749 1.22862 D11 -2.93648 0.00014 0.00000 0.00739 0.00740 -2.92908 D12 -0.95317 -0.00005 0.00000 0.00188 0.00189 -0.95128 D13 -0.92529 0.00018 0.00000 0.00912 0.00912 -0.91618 D14 1.20028 0.00022 0.00000 0.00904 0.00903 1.20931 D15 -3.09960 0.00002 0.00000 0.00353 0.00352 -3.09607 D16 -2.73976 0.00069 0.00000 0.00107 0.00107 -2.73869 D17 0.58309 0.00024 0.00000 0.00229 0.00229 0.58538 D18 -0.00676 -0.00024 0.00000 -0.00760 -0.00760 -0.01436 D19 -2.96709 -0.00069 0.00000 -0.00637 -0.00637 -2.97347 D20 2.96094 0.00095 0.00000 0.00505 0.00507 2.96601 D21 0.01018 0.00030 0.00000 -0.00929 -0.00931 0.00087 D22 -0.00252 0.00049 0.00000 0.00620 0.00621 0.00370 D23 -2.95328 -0.00017 0.00000 -0.00815 -0.00816 -2.96144 D24 1.03149 0.00150 0.00000 0.01213 0.01212 1.04361 D25 -0.59879 0.00050 0.00000 0.01587 0.01586 -0.58293 D26 2.95709 0.00109 0.00000 0.01732 0.01732 2.97442 D27 -1.91557 0.00079 0.00000 -0.00310 -0.00310 -1.91866 D28 2.73734 -0.00021 0.00000 0.00064 0.00064 2.73798 D29 0.01004 0.00039 0.00000 0.00209 0.00210 0.01214 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.035760 0.001800 NO RMS Displacement 0.011686 0.001200 NO Predicted change in Energy=-5.318112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610108 -0.126416 -0.246612 2 1 0 -2.299692 -0.444618 0.525152 3 1 0 -1.658019 -0.713147 -1.155977 4 6 0 -1.113425 1.163282 -0.266300 5 1 0 -0.767766 1.607347 -1.192074 6 1 0 -1.403506 1.882061 0.489758 7 6 0 0.867181 1.185256 0.483897 8 1 0 0.445829 0.971149 1.461239 9 1 0 1.148968 2.221993 0.355923 10 6 0 1.429086 0.195653 -0.296744 11 1 0 2.158089 0.452030 -1.064881 12 6 0 0.918112 -1.119078 -0.269453 13 1 0 1.273924 -1.829706 -1.014925 14 6 0 -0.154160 -1.441856 0.537297 15 1 0 -0.309345 -0.963145 1.499345 16 1 0 -0.647360 -2.400953 0.451466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082774 0.000000 3 H 1.083279 1.819354 0.000000 4 C 1.382173 2.149179 2.146880 0.000000 5 H 2.146945 3.083217 2.485669 1.083390 0.000000 6 H 2.149164 2.493559 3.083558 1.082780 1.818844 7 C 2.896737 3.561920 3.559460 2.118036 2.379095 8 H 2.889339 3.227776 3.756707 2.335075 2.986240 9 H 3.672951 4.362649 4.333597 2.574190 2.539282 10 C 3.056623 3.871596 3.330829 2.720588 2.760554 11 H 3.899163 4.817053 3.991067 3.441863 3.148264 12 C 2.716210 3.382389 2.754479 3.055539 3.335687 13 H 3.436443 4.130501 3.140524 3.901007 4.001652 14 C 2.112979 2.365997 2.379031 2.890104 3.558775 15 H 2.332480 2.275831 2.988671 2.878496 3.749842 16 H 2.566654 2.561811 2.540470 3.665539 4.333842 6 7 8 9 10 6 H 0.000000 7 C 2.375204 0.000000 8 H 2.278941 1.085623 0.000000 9 H 2.578486 1.081945 1.811281 0.000000 10 C 3.389120 1.380018 2.158401 2.147206 0.000000 11 H 4.140876 2.145409 3.095578 2.483904 1.089591 12 C 3.869515 2.424888 2.754523 3.406926 1.410801 13 H 4.817667 3.391445 3.829089 4.279147 2.154516 14 C 3.551275 2.819167 2.652593 3.892920 2.425640 15 H 3.211176 2.651598 2.076832 3.684995 2.755157 16 H 4.349417 3.893042 3.685889 4.960600 3.407904 11 12 13 14 15 11 H 0.000000 12 C 2.153748 0.000000 13 H 2.447563 1.089644 0.000000 14 C 3.391206 1.380144 2.144585 0.000000 15 H 3.829648 2.158613 3.095031 1.085717 0.000000 16 H 4.278945 2.147936 2.483537 1.081887 1.810966 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 1.467404 0.668743 -0.256335 2 1 0 2.003303 1.219279 0.506633 3 1 0 1.311070 1.219637 -1.175884 4 6 0 1.447031 -0.713272 -0.251507 5 1 0 1.277611 -1.265793 -1.167886 6 1 0 1.966412 -1.273992 0.515468 7 6 0 -0.405168 -1.404943 0.508118 8 1 0 -0.085334 -1.041107 1.479666 9 1 0 -0.311125 -2.477289 0.399325 10 6 0 -1.273175 -0.684491 -0.286843 11 1 0 -1.867435 -1.190577 -1.047067 12 6 0 -1.248053 0.726085 -0.284566 13 1 0 -1.826316 1.256632 -1.040512 14 6 0 -0.354681 1.413770 0.511532 15 1 0 -0.045177 1.035337 1.480953 16 1 0 -0.223161 2.482525 0.406912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006729 3.8619109 2.4547634 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 144.0317324563 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999344 -0.001192 0.000367 0.036201 Ang= -4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112864857106 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.000435494 0.000374648 0.000213552 2 1 -0.000097341 -0.000002284 -0.000052112 3 1 -0.000021818 -0.000047041 0.000023952 4 6 -0.000149687 -0.000228806 -0.000161473 5 1 0.000119211 -0.000024993 0.000119015 6 1 0.000219759 -0.000056940 0.000034271 7 6 0.000148357 -0.000105458 -0.000051478 8 1 -0.000119930 0.000049772 -0.000112248 9 1 -0.000186758 -0.000027605 -0.000074607 10 6 -0.000338925 0.000333037 0.000078474 11 1 0.000021224 0.000005890 0.000010345 12 6 -0.000178991 -0.000454804 0.000226341 13 1 0.000022555 0.000116714 -0.000095734 14 6 0.000060785 0.000108924 -0.000065133 15 1 0.000012952 -0.000025232 -0.000015801 16 1 0.000053115 -0.000015823 -0.000077366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454804 RMS 0.000161757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203514 RMS 0.000311112 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.56837 -0.00169 0.00919 0.01078 0.01654 Eigenvalues --- 0.01871 0.02606 0.03100 0.03429 0.03611 Eigenvalues --- 0.03856 0.04071 0.04391 0.05538 0.06268 Eigenvalues --- 0.07447 0.08064 0.09085 0.09419 0.10534 Eigenvalues --- 0.11049 0.11183 0.11429 0.12748 0.14499 Eigenvalues --- 0.20151 0.23633 0.25808 0.25874 0.26364 Eigenvalues --- 0.26642 0.26780 0.27423 0.27610 0.27817 Eigenvalues --- 0.28504 0.29220 0.42752 0.55431 0.62381 Eigenvalues --- 0.76296 0.83306 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 -0.44582 0.30798 -0.26751 0.25622 -0.25357 R11 A21 D24 A14 D17 1 -0.24623 0.23491 -0.22679 -0.17893 0.17530 RFO step: Lambda0=3.271407588D-06 Lambda=-1.69972502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11968766 RMS(Int)= 0.00893858 Iteration 2 RMS(Cart)= 0.01106800 RMS(Int)= 0.00074272 Iteration 3 RMS(Cart)= 0.00010931 RMS(Int)= 0.00073498 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00073498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04615 0.00003 0.00000 -0.00306 -0.00306 2.04309 R2 2.04710 0.00001 0.00000 -0.00692 -0.00692 2.04018 R3 2.61193 -0.00022 0.00000 -0.00639 -0.00639 2.60554 R4 3.99295 -0.00041 0.00000 0.18086 0.18086 4.17381 R5 2.04731 -0.00007 0.00000 0.00517 0.00517 2.05248 R6 2.04616 -0.00007 0.00000 0.00341 0.00341 2.04957 R7 2.05153 -0.00006 0.00000 0.00324 0.00324 2.05477 R8 2.04458 -0.00007 0.00000 0.00239 0.00239 2.04697 R9 2.60786 -0.00013 0.00000 0.00538 0.00538 2.61324 R10 2.05903 0.00001 0.00000 -0.00094 -0.00094 2.05809 R11 2.66603 0.00007 0.00000 0.00416 0.00416 2.67019 R12 2.05913 0.00000 0.00000 0.00124 0.00124 2.06036 R13 2.60809 -0.00050 0.00000 -0.01595 -0.01595 2.59215 R14 2.05171 -0.00003 0.00000 -0.00581 -0.00581 2.04590 R15 2.04447 0.00000 0.00000 -0.00364 -0.00364 2.04083 A1 1.99434 -0.00006 0.00000 0.01038 0.00768 2.00203 A2 2.10974 0.00010 0.00000 -0.00143 -0.00236 2.10738 A3 1.56224 0.00036 0.00000 -0.01747 -0.01721 1.54504 A4 2.10519 0.00004 0.00000 0.03035 0.02870 2.13389 A5 1.57552 0.00029 0.00000 -0.08849 -0.08798 1.48754 A6 1.91620 -0.00081 0.00000 0.00666 0.00698 1.92318 A7 2.10515 0.00007 0.00000 -0.01216 -0.01333 2.09182 A8 2.10970 0.00009 0.00000 -0.00338 -0.00454 2.10516 A9 1.99331 -0.00007 0.00000 -0.01759 -0.01890 1.97441 A10 1.97855 -0.00005 0.00000 -0.00927 -0.00971 1.96884 A11 2.12452 0.00009 0.00000 -0.00368 -0.00407 2.12045 A12 2.11084 0.00007 0.00000 -0.00560 -0.00599 2.10485 A13 2.09726 0.00007 0.00000 -0.00178 -0.00192 2.09535 A14 2.10580 -0.00023 0.00000 -0.00284 -0.00297 2.10283 A15 2.06603 0.00013 0.00000 -0.00007 -0.00020 2.06583 A16 2.06718 0.00021 0.00000 -0.01168 -0.01182 2.05536 A17 2.10673 -0.00086 0.00000 0.00669 0.00656 2.11330 A18 2.09565 0.00059 0.00000 0.00941 0.00931 2.10495 A19 1.74455 -0.00120 0.00000 -0.02978 -0.02911 1.71544 A20 1.52654 0.00010 0.00000 -0.08178 -0.08108 1.44546 A21 1.78068 0.00085 0.00000 0.02805 0.02813 1.80881 A22 2.12455 -0.00001 0.00000 0.02585 0.02260 2.14716 A23 2.11196 0.00017 0.00000 0.00564 0.00506 2.11701 A24 1.97797 -0.00003 0.00000 0.00129 0.00102 1.97899 D1 -2.71150 -0.00018 0.00000 -0.15519 -0.15553 -2.86703 D2 0.00020 0.00004 0.00000 -0.24965 -0.24963 -0.24943 D3 0.00349 0.00004 0.00000 -0.04476 -0.04452 -0.04104 D4 2.71518 0.00026 0.00000 -0.13922 -0.13862 2.57656 D5 1.79486 -0.00013 0.00000 -0.13696 -0.13740 1.65746 D6 -1.77663 0.00009 0.00000 -0.23141 -0.23149 -2.00813 D7 -3.06024 0.00002 0.00000 0.18570 0.18536 -2.87488 D8 -0.93476 -0.00005 0.00000 0.19566 0.19723 -0.73753 D9 1.04305 -0.00001 0.00000 0.18079 0.18124 1.22428 D10 1.22862 0.00008 0.00000 0.17469 0.17353 1.40216 D11 -2.92908 0.00002 0.00000 0.18465 0.18540 -2.74368 D12 -0.95128 0.00005 0.00000 0.16979 0.16941 -0.78187 D13 -0.91618 0.00010 0.00000 0.17824 0.17704 -0.73913 D14 1.20931 0.00004 0.00000 0.18820 0.18891 1.39822 D15 -3.09607 0.00007 0.00000 0.17334 0.17292 -2.92315 D16 -2.73869 -0.00025 0.00000 0.01079 0.01073 -2.72796 D17 0.58538 -0.00002 0.00000 0.04091 0.04081 0.62620 D18 -0.01436 0.00005 0.00000 -0.04468 -0.04458 -0.05894 D19 -2.97347 0.00028 0.00000 -0.01457 -0.01450 -2.98797 D20 2.96601 -0.00047 0.00000 -0.05614 -0.05624 2.90977 D21 0.00087 -0.00021 0.00000 -0.08542 -0.08532 -0.08445 D22 0.00370 -0.00024 0.00000 -0.02639 -0.02649 -0.02279 D23 -2.96144 0.00002 0.00000 -0.05567 -0.05557 -3.01701 D24 1.04361 -0.00076 0.00000 -0.03432 -0.03458 1.00903 D25 -0.58293 -0.00012 0.00000 0.07666 0.07718 -0.50575 D26 2.97442 -0.00049 0.00000 -0.01835 -0.01840 2.95602 D27 -1.91866 -0.00046 0.00000 -0.06195 -0.06235 -1.98102 D28 2.73798 0.00018 0.00000 0.04903 0.04940 2.78739 D29 0.01214 -0.00019 0.00000 -0.04599 -0.04617 -0.03403 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.356698 0.001800 NO RMS Displacement 0.120192 0.001200 NO Predicted change in Energy=-5.746035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622440 -0.061128 -0.178622 2 1 0 -2.209339 -0.298918 0.697680 3 1 0 -1.760851 -0.734751 -1.010874 4 6 0 -1.050850 1.184762 -0.327334 5 1 0 -0.688198 1.500450 -1.301238 6 1 0 -1.360110 2.012941 0.301002 7 6 0 0.783762 1.162911 0.509134 8 1 0 0.349471 0.916224 1.474972 9 1 0 1.061692 2.206714 0.428020 10 6 0 1.410581 0.205212 -0.266899 11 1 0 2.152344 0.502652 -1.006795 12 6 0 0.925927 -1.121706 -0.298132 13 1 0 1.303573 -1.782090 -1.079174 14 6 0 -0.110177 -1.516410 0.509501 15 1 0 -0.312210 -1.065462 1.472799 16 1 0 -0.595366 -2.471549 0.373071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081156 0.000000 3 H 1.079615 1.819408 0.000000 4 C 1.378794 2.143375 2.157743 0.000000 5 H 2.138131 3.089865 2.496201 1.086124 0.000000 6 H 2.144905 2.494641 3.071062 1.084587 1.811432 7 C 2.785873 3.336337 3.519461 2.016422 2.357551 8 H 2.752821 2.937390 3.654943 2.298112 3.020831 9 H 3.565906 4.129231 4.323122 2.465315 2.559543 10 C 3.045973 3.779997 3.390430 2.649870 2.674391 11 H 3.905473 4.751002 4.104179 3.344756 3.025058 12 C 2.762840 3.390946 2.806513 3.037810 3.238413 13 H 3.512016 4.206846 3.239179 3.861447 3.845975 14 C 2.208687 2.433963 2.376395 2.980182 3.565715 15 H 2.335076 2.188035 2.894229 2.974823 3.797440 16 H 2.677569 2.725913 2.508013 3.750552 4.311462 6 7 8 9 10 6 H 0.000000 7 C 2.315611 0.000000 8 H 2.345988 1.087339 0.000000 9 H 2.432859 1.083212 1.807963 0.000000 10 C 3.356653 1.382866 2.160002 2.147241 0.000000 11 H 4.040871 2.146393 3.095248 2.480331 1.089095 12 C 3.925677 2.427213 2.762130 3.409414 1.413003 13 H 4.837597 3.386142 3.835997 4.270912 2.149561 14 C 3.749949 2.824516 2.657277 3.904045 2.424765 15 H 3.456554 2.663729 2.089236 3.699501 2.758473 16 H 4.549800 3.889706 3.685636 4.963366 3.405648 11 12 13 14 15 11 H 0.000000 12 C 2.155189 0.000000 13 H 2.438380 1.090298 0.000000 14 C 3.390393 1.371705 2.143166 0.000000 15 H 3.831631 2.161561 3.104331 1.082642 0.000000 16 H 4.277828 2.141711 2.488039 1.079959 1.807390 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 1.115234 1.174389 -0.205818 2 1 0 1.358656 1.782487 0.654333 3 1 0 0.748478 1.725353 -1.058753 4 6 0 1.583724 -0.118134 -0.310571 5 1 0 1.555575 -0.627346 -1.269516 6 1 0 2.379647 -0.471289 0.336049 7 6 0 0.254103 -1.364072 0.552969 8 1 0 0.381779 -0.853960 1.504699 9 1 0 0.789360 -2.304605 0.505582 10 6 0 -0.857614 -1.146095 -0.240056 11 1 0 -1.170701 -1.901111 -0.959818 12 6 0 -1.443301 0.137557 -0.316108 13 1 0 -2.168828 0.318576 -1.109577 14 6 0 -0.989401 1.170428 0.464102 15 1 0 -0.537565 1.020892 1.436520 16 1 0 -1.312868 2.186566 0.293380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4494727 3.8543536 2.4667652 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 144.2284041600 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977537 0.011025 -0.000635 -0.210476 Ang= 24.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.114155251295 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.001484948 -0.004783424 0.001855337 2 1 -0.002114097 0.000187495 -0.001000110 3 1 0.000601746 0.000210519 -0.000655896 4 6 -0.001395303 0.002604010 -0.002905411 5 1 -0.001064885 0.000571363 -0.001008675 6 1 0.001059438 0.000002990 0.001768871 7 6 0.000643462 0.001859327 0.001664038 8 1 0.000733658 -0.000300709 0.000803814 9 1 0.001360967 0.000483120 0.000212808 10 6 -0.000061132 -0.001414583 -0.002431797 11 1 0.000243341 -0.000089551 0.000255186 12 6 0.004595990 0.001378706 0.000590071 13 1 -0.000385875 -0.000529695 0.000100545 14 6 -0.003606494 0.000288449 -0.000083801 15 1 0.001258115 -0.000164358 0.000741215 16 1 -0.000383983 -0.000303659 0.000093805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783424 RMS 0.001555778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009989964 RMS 0.002705427 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.56550 0.00219 0.01021 0.01090 0.01683 Eigenvalues --- 0.01880 0.02602 0.03096 0.03425 0.03612 Eigenvalues --- 0.03850 0.04066 0.04388 0.05499 0.06254 Eigenvalues --- 0.07447 0.08031 0.09075 0.09378 0.10527 Eigenvalues --- 0.11048 0.11179 0.11425 0.12766 0.14492 Eigenvalues --- 0.20144 0.23612 0.25806 0.25873 0.26361 Eigenvalues --- 0.26642 0.26779 0.27421 0.27610 0.27815 Eigenvalues --- 0.28504 0.29213 0.42693 0.55417 0.62358 Eigenvalues --- 0.76170 0.83429 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 0.45365 -0.30827 0.26355 -0.25609 0.25278 R11 A21 D24 A14 D17 1 0.24623 -0.23322 0.22587 0.17930 -0.17311 RFO step: Lambda0=2.721674091D-04 Lambda=-2.16149682D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06753876 RMS(Int)= 0.00192776 Iteration 2 RMS(Cart)= 0.00265473 RMS(Int)= 0.00053681 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00053681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04309 0.00030 0.00000 0.00318 0.00318 2.04627 R2 2.04018 0.00030 0.00000 0.00555 0.00555 2.04572 R3 2.60554 0.00252 0.00000 0.00748 0.00748 2.61302 R4 4.17381 0.00282 0.00000 -0.14364 -0.14364 4.03017 R5 2.05248 0.00071 0.00000 -0.00379 -0.00379 2.04868 R6 2.04957 0.00072 0.00000 -0.00211 -0.00211 2.04746 R7 2.05477 0.00049 0.00000 -0.00281 -0.00281 2.05196 R8 2.04697 0.00080 0.00000 -0.00117 -0.00117 2.04580 R9 2.61324 0.00168 0.00000 -0.00390 -0.00390 2.60934 R10 2.05809 -0.00003 0.00000 0.00129 0.00129 2.05938 R11 2.67019 0.00152 0.00000 -0.00462 -0.00462 2.66557 R12 2.06036 0.00012 0.00000 -0.00044 -0.00044 2.05992 R13 2.59215 0.00508 0.00000 0.01441 0.01441 2.60656 R14 2.04590 0.00036 0.00000 0.00391 0.00391 2.04980 R15 2.04083 0.00043 0.00000 0.00453 0.00453 2.04535 A1 2.00203 0.00002 0.00000 -0.00342 -0.00542 1.99661 A2 2.10738 0.00012 0.00000 -0.00236 -0.00303 2.10435 A3 1.54504 -0.00120 0.00000 0.02769 0.02781 1.57284 A4 2.13389 -0.00085 0.00000 -0.01801 -0.01894 2.11495 A5 1.48754 -0.00111 0.00000 0.05715 0.05737 1.54491 A6 1.92318 0.00439 0.00000 -0.00424 -0.00407 1.91911 A7 2.09182 -0.00016 0.00000 0.01181 0.01100 2.10282 A8 2.10516 -0.00004 0.00000 0.00540 0.00459 2.10975 A9 1.97441 0.00027 0.00000 0.01607 0.01519 1.98959 A10 1.96884 0.00049 0.00000 0.00816 0.00793 1.97677 A11 2.12045 -0.00039 0.00000 0.00413 0.00392 2.12437 A12 2.10485 -0.00091 0.00000 0.00294 0.00273 2.10758 A13 2.09535 -0.00212 0.00000 0.00029 0.00018 2.09553 A14 2.10283 0.00530 0.00000 0.00587 0.00577 2.10860 A15 2.06583 -0.00264 0.00000 -0.00125 -0.00136 2.06447 A16 2.05536 -0.00277 0.00000 0.00672 0.00661 2.06197 A17 2.11330 0.00801 0.00000 -0.00071 -0.00081 2.11248 A18 2.10495 -0.00500 0.00000 -0.00940 -0.00949 2.09547 A19 1.71544 0.00999 0.00000 0.03426 0.03456 1.75000 A20 1.44546 0.00007 0.00000 0.06143 0.06165 1.50712 A21 1.80881 -0.00732 0.00000 -0.02587 -0.02570 1.78311 A22 2.14716 0.00000 0.00000 -0.00998 -0.01252 2.13464 A23 2.11701 -0.00131 0.00000 -0.01091 -0.01124 2.10578 A24 1.97899 0.00026 0.00000 -0.00030 -0.00040 1.97859 D1 -2.86703 0.00226 0.00000 0.09142 0.09116 -2.77587 D2 -0.24943 0.00250 0.00000 0.16840 0.16835 -0.08109 D3 -0.04104 -0.00044 0.00000 -0.00081 -0.00066 -0.04169 D4 2.57656 -0.00021 0.00000 0.07617 0.07653 2.65309 D5 1.65746 0.00076 0.00000 0.06050 0.06029 1.71775 D6 -2.00813 0.00099 0.00000 0.13748 0.13748 -1.87065 D7 -2.87488 0.00001 0.00000 -0.08667 -0.08700 -2.96188 D8 -0.73753 -0.00055 0.00000 -0.09303 -0.09178 -0.82930 D9 1.22428 0.00000 0.00000 -0.07946 -0.07915 1.14513 D10 1.40216 -0.00022 0.00000 -0.07651 -0.07755 1.32461 D11 -2.74368 -0.00077 0.00000 -0.08286 -0.08233 -2.82600 D12 -0.78187 -0.00022 0.00000 -0.06930 -0.06970 -0.85157 D13 -0.73913 0.00053 0.00000 -0.07849 -0.07934 -0.81847 D14 1.39822 -0.00003 0.00000 -0.08484 -0.08412 1.31411 D15 -2.92315 0.00052 0.00000 -0.07128 -0.07149 -2.99464 D16 -2.72796 0.00223 0.00000 -0.00440 -0.00443 -2.73239 D17 0.62620 -0.00042 0.00000 -0.03114 -0.03119 0.59501 D18 -0.05894 0.00033 0.00000 0.03577 0.03582 -0.02312 D19 -2.98797 -0.00232 0.00000 0.00903 0.00906 -2.97891 D20 2.90977 0.00408 0.00000 0.03225 0.03218 2.94194 D21 -0.08445 0.00274 0.00000 0.05894 0.05901 -0.02545 D22 -0.02279 0.00143 0.00000 0.00578 0.00572 -0.01708 D23 -3.01701 0.00008 0.00000 0.03247 0.03254 -2.98447 D24 1.00903 0.00624 0.00000 0.01940 0.01929 1.02832 D25 -0.50575 -0.00027 0.00000 -0.07511 -0.07477 -0.58052 D26 2.95602 0.00379 0.00000 0.00747 0.00739 2.96341 D27 -1.98102 0.00463 0.00000 0.04547 0.04526 -1.93576 D28 2.78739 -0.00188 0.00000 -0.04904 -0.04880 2.73859 D29 -0.03403 0.00217 0.00000 0.03354 0.03336 -0.00067 Item Value Threshold Converged? Maximum Force 0.009990 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.191534 0.001800 NO RMS Displacement 0.067445 0.001200 NO Predicted change in Energy=-1.130620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624248 -0.112054 -0.210018 2 1 0 -2.275705 -0.379825 0.612444 3 1 0 -1.728222 -0.740139 -1.085582 4 6 0 -1.094876 1.162051 -0.301793 5 1 0 -0.737214 1.541838 -1.252135 6 1 0 -1.379794 1.934644 0.402357 7 6 0 0.846617 1.185319 0.501365 8 1 0 0.411798 0.959756 1.470451 9 1 0 1.134194 2.223372 0.392968 10 6 0 1.429228 0.206077 -0.278546 11 1 0 2.172247 0.475789 -1.028740 12 6 0 0.924557 -1.111109 -0.280970 13 1 0 1.287693 -1.799423 -1.044249 14 6 0 -0.144031 -1.464728 0.516294 15 1 0 -0.313405 -1.018278 1.490249 16 1 0 -0.631031 -2.423438 0.393013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082839 0.000000 3 H 1.082550 1.820125 0.000000 4 C 1.382751 2.146525 2.152622 0.000000 5 H 2.146671 3.088106 2.493443 1.084117 0.000000 6 H 2.150287 2.490695 3.080557 1.083470 1.817843 7 C 2.880002 3.494411 3.585469 2.101190 2.389642 8 H 2.849252 3.123032 3.742010 2.334918 3.011897 9 H 3.664260 4.295604 4.377435 2.564731 2.583219 10 C 3.070768 3.855343 3.393542 2.699172 2.724996 11 H 3.928007 4.817659 4.085997 3.416650 3.106659 12 C 2.738531 3.402153 2.796830 3.040691 3.277617 13 H 3.467356 4.178241 3.196801 3.872752 3.912479 14 C 2.132674 2.393803 2.366579 2.910900 3.538170 15 H 2.330335 2.242496 2.951944 2.928472 3.775511 16 H 2.587011 2.632386 2.494707 3.681527 4.294322 6 7 8 9 10 6 H 0.000000 7 C 2.351212 0.000000 8 H 2.302397 1.085852 0.000000 9 H 2.530531 1.082592 1.810953 0.000000 10 C 3.367815 1.380801 2.159210 2.146499 0.000000 11 H 4.097962 2.145215 3.095054 2.480495 1.089777 12 C 3.879895 2.427283 2.760232 3.408358 1.410559 13 H 4.811592 3.390008 3.834577 4.274580 2.151363 14 C 3.618815 2.829197 2.664111 3.905272 2.428684 15 H 3.322717 2.679437 2.106877 3.715894 2.768474 16 H 4.421947 3.901066 3.700591 4.970801 3.407346 11 12 13 14 15 11 H 0.000000 12 C 2.152704 0.000000 13 H 2.441161 1.090064 0.000000 14 C 3.393800 1.379332 2.144097 0.000000 15 H 3.841355 2.162958 3.097965 1.084709 0.000000 16 H 4.276128 2.143902 2.477220 1.082355 1.810881 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 1.453268 0.729213 -0.220616 2 1 0 1.947777 1.243749 0.593789 3 1 0 1.307115 1.332464 -1.107544 4 6 0 1.460443 -0.651903 -0.287447 5 1 0 1.280455 -1.157867 -1.229209 6 1 0 2.021466 -1.240376 0.428696 7 6 0 -0.321414 -1.412759 0.525622 8 1 0 -0.010475 -1.018589 1.488442 9 1 0 -0.183055 -2.482796 0.436840 10 6 0 -1.236847 -0.750859 -0.268408 11 1 0 -1.815137 -1.301433 -1.010069 12 6 0 -1.283305 0.658657 -0.296392 13 1 0 -1.883545 1.138038 -1.069790 14 6 0 -0.437688 1.413814 0.489247 15 1 0 -0.110397 1.085836 1.470015 16 1 0 -0.360949 2.484005 0.346788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894644 3.8632720 2.4495878 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 143.9772470901 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982238 -0.009154 0.000486 0.187415 Ang= -21.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113045182060 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.001026824 0.001038656 0.000223703 2 1 -0.000333791 -0.000138620 -0.000523203 3 1 0.000490171 0.000247060 -0.000011108 4 6 -0.001173405 -0.000633751 -0.000176023 5 1 -0.000245260 -0.000016152 0.000119208 6 1 0.000483337 -0.000317467 0.000310170 7 6 0.000756207 -0.000675742 0.000120878 8 1 -0.000200733 0.000022899 -0.000203300 9 1 -0.000407455 -0.000093058 -0.000166815 10 6 -0.000190844 0.000608567 0.000003773 11 1 -0.000101318 0.000075885 -0.000081669 12 6 -0.000509261 -0.000482977 0.000810260 13 1 -0.000078297 -0.000094773 0.000057902 14 6 0.000132677 -0.000041995 -0.000569432 15 1 0.000504526 0.000283853 -0.000197577 16 1 -0.000153379 0.000217616 0.000283233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173405 RMS 0.000432952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001266259 RMS 0.000332352 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.56642 0.00084 0.01051 0.01094 0.01691 Eigenvalues --- 0.01869 0.02600 0.03090 0.03431 0.03615 Eigenvalues --- 0.03843 0.04078 0.04387 0.05532 0.06266 Eigenvalues --- 0.07452 0.08059 0.09085 0.09413 0.10537 Eigenvalues --- 0.11055 0.11184 0.11429 0.12844 0.14503 Eigenvalues --- 0.20182 0.23654 0.25809 0.25874 0.26363 Eigenvalues --- 0.26642 0.26780 0.27423 0.27611 0.27817 Eigenvalues --- 0.28507 0.29232 0.42767 0.55439 0.62380 Eigenvalues --- 0.76286 0.83674 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 0.45251 -0.30856 0.26521 -0.25627 0.25329 R11 A21 D24 A14 D17 1 0.24636 -0.23294 0.22575 0.17845 -0.17385 RFO step: Lambda0=6.093182936D-08 Lambda=-7.77485400D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11011486 RMS(Int)= 0.00543998 Iteration 2 RMS(Cart)= 0.00970816 RMS(Int)= 0.00010684 Iteration 3 RMS(Cart)= 0.00005236 RMS(Int)= 0.00010453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04627 -0.00016 0.00000 -0.00228 -0.00228 2.04399 R2 2.04572 -0.00018 0.00000 0.00098 0.00098 2.04670 R3 2.61302 -0.00127 0.00000 -0.00791 -0.00791 2.60511 R4 4.03017 -0.00004 0.00000 -0.02987 -0.02987 4.00030 R5 2.04868 -0.00019 0.00000 -0.00255 -0.00255 2.04614 R6 2.04746 -0.00015 0.00000 -0.00174 -0.00174 2.04572 R7 2.05196 -0.00011 0.00000 -0.00019 -0.00019 2.05177 R8 2.04580 -0.00018 0.00000 -0.00272 -0.00272 2.04308 R9 2.60934 -0.00073 0.00000 -0.00202 -0.00202 2.60732 R10 2.05938 0.00001 0.00000 -0.00125 -0.00125 2.05813 R11 2.66557 -0.00011 0.00000 0.00207 0.00207 2.66764 R12 2.05992 -0.00001 0.00000 -0.00061 -0.00061 2.05932 R13 2.60656 -0.00104 0.00000 -0.00263 -0.00263 2.60393 R14 2.04980 -0.00014 0.00000 0.00170 0.00170 2.05151 R15 2.04535 -0.00016 0.00000 -0.00431 -0.00431 2.04105 A1 1.99661 0.00001 0.00000 -0.00569 -0.00534 1.99126 A2 2.10435 -0.00008 0.00000 0.01509 0.01498 2.11933 A3 1.57284 -0.00011 0.00000 -0.02967 -0.02958 1.54327 A4 2.11495 -0.00001 0.00000 -0.01570 -0.01603 2.09891 A5 1.54491 -0.00011 0.00000 0.04199 0.04208 1.58699 A6 1.91911 0.00040 0.00000 0.00287 0.00297 1.92209 A7 2.10282 0.00003 0.00000 0.00296 0.00293 2.10575 A8 2.10975 -0.00004 0.00000 -0.00313 -0.00315 2.10659 A9 1.98959 0.00009 0.00000 0.00551 0.00548 1.99508 A10 1.97677 -0.00005 0.00000 0.00260 0.00252 1.97929 A11 2.12437 0.00006 0.00000 -0.00147 -0.00155 2.12282 A12 2.10758 0.00021 0.00000 0.00727 0.00720 2.11477 A13 2.09553 0.00036 0.00000 0.00357 0.00357 2.09911 A14 2.10860 -0.00084 0.00000 -0.00844 -0.00844 2.10016 A15 2.06447 0.00044 0.00000 0.00466 0.00466 2.06913 A16 2.06197 0.00036 0.00000 0.00760 0.00758 2.06954 A17 2.11248 -0.00054 0.00000 -0.00971 -0.00973 2.10276 A18 2.09547 0.00013 0.00000 0.00038 0.00036 2.09583 A19 1.75000 -0.00019 0.00000 -0.02090 -0.02090 1.72910 A20 1.50712 -0.00007 0.00000 0.02323 0.02314 1.53025 A21 1.78311 0.00020 0.00000 -0.00351 -0.00340 1.77972 A22 2.13464 -0.00010 0.00000 -0.02032 -0.02021 2.11443 A23 2.10578 0.00004 0.00000 0.01564 0.01557 2.12135 A24 1.97859 0.00008 0.00000 0.00498 0.00497 1.98356 D1 -2.77587 0.00023 0.00000 0.12995 0.12989 -2.64598 D2 -0.08109 0.00047 0.00000 0.14527 0.14521 0.06412 D3 -0.04169 0.00001 0.00000 0.11047 0.11058 0.06889 D4 2.65309 0.00024 0.00000 0.12578 0.12590 2.77899 D5 1.71775 0.00014 0.00000 0.15795 0.15790 1.87565 D6 -1.87065 0.00038 0.00000 0.17327 0.17322 -1.69743 D7 -2.96188 -0.00022 0.00000 -0.18548 -0.18557 3.13574 D8 -0.82930 -0.00034 0.00000 -0.20292 -0.20313 -1.03243 D9 1.14513 -0.00027 0.00000 -0.19309 -0.19329 0.95184 D10 1.32461 -0.00023 0.00000 -0.18021 -0.17988 1.14473 D11 -2.82600 -0.00035 0.00000 -0.19764 -0.19743 -3.02343 D12 -0.85157 -0.00028 0.00000 -0.18782 -0.18760 -1.03916 D13 -0.81847 -0.00026 0.00000 -0.18122 -0.18123 -0.99970 D14 1.31411 -0.00038 0.00000 -0.19866 -0.19879 1.11532 D15 -2.99464 -0.00031 0.00000 -0.18883 -0.18895 3.09959 D16 -2.73239 -0.00035 0.00000 -0.00829 -0.00831 -2.74070 D17 0.59501 -0.00013 0.00000 -0.00754 -0.00755 0.58746 D18 -0.02312 0.00024 0.00000 0.01556 0.01557 -0.00755 D19 -2.97891 0.00046 0.00000 0.01632 0.01633 -2.96258 D20 2.94194 -0.00025 0.00000 0.03902 0.03901 2.98095 D21 -0.02545 0.00002 0.00000 0.05017 0.05018 0.02473 D22 -0.01708 -0.00003 0.00000 0.03985 0.03983 0.02276 D23 -2.98447 0.00025 0.00000 0.05099 0.05101 -2.93346 D24 1.02832 -0.00046 0.00000 0.00697 0.00709 1.03540 D25 -0.58052 -0.00024 0.00000 -0.00338 -0.00342 -0.58393 D26 2.96341 -0.00032 0.00000 -0.00551 -0.00556 2.95784 D27 -1.93576 -0.00021 0.00000 0.01764 0.01774 -1.91802 D28 2.73859 0.00002 0.00000 0.00729 0.00723 2.74583 D29 -0.00067 -0.00007 0.00000 0.00516 0.00509 0.00442 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.319120 0.001800 NO RMS Displacement 0.109848 0.001200 NO Predicted change in Energy=-5.693316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586405 -0.121024 -0.277913 2 1 0 -2.303261 -0.489137 0.443573 3 1 0 -1.573563 -0.673112 -1.209616 4 6 0 -1.122612 1.176397 -0.232791 5 1 0 -0.800615 1.679226 -1.136046 6 1 0 -1.422541 1.843081 0.565640 7 6 0 0.867476 1.176934 0.462163 8 1 0 0.467250 0.973203 1.450681 9 1 0 1.128573 2.215008 0.310114 10 6 0 1.423033 0.179944 -0.313098 11 1 0 2.133317 0.428271 -1.100498 12 6 0 0.917117 -1.136494 -0.251378 13 1 0 1.270549 -1.865447 -0.980250 14 6 0 -0.155015 -1.435867 0.560796 15 1 0 -0.303505 -0.923544 1.506325 16 1 0 -0.661990 -2.387587 0.499409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.083068 1.816409 0.000000 4 C 1.378565 2.150675 2.139679 0.000000 5 H 2.143539 3.074889 2.477167 1.082770 0.000000 6 H 2.143861 2.495958 3.083110 1.082551 1.819169 7 C 2.872967 3.581859 3.489439 2.107940 2.364127 8 H 2.898770 3.290659 3.735298 2.324441 2.965992 9 H 3.629591 4.371235 4.237022 2.537970 2.469860 10 C 3.024655 3.860763 3.242073 2.734899 2.805298 11 H 3.848987 4.786337 3.868580 3.451620 3.189688 12 C 2.701759 3.357508 2.708584 3.083877 3.414896 13 H 3.420303 4.085782 3.092449 3.941919 4.108369 14 C 2.116866 2.350532 2.393414 2.896540 3.605535 15 H 2.339525 2.305901 3.008671 2.846965 3.742146 16 H 2.568284 2.510180 2.586728 3.667461 4.385534 6 7 8 9 10 6 H 0.000000 7 C 2.387182 0.000000 8 H 2.260817 1.085751 0.000000 9 H 2.590715 1.081152 1.811166 0.000000 10 C 3.411084 1.379732 2.157243 2.148624 0.000000 11 H 4.173946 2.145870 3.095359 2.488326 1.089114 12 C 3.875484 2.421477 2.747764 3.404784 1.411655 13 H 4.836908 3.391032 3.822649 4.281975 2.156842 14 C 3.515415 2.807481 2.642486 3.878058 2.421730 15 H 3.129112 2.621732 2.048123 3.651339 2.740241 16 H 4.298997 3.878977 3.670833 4.942250 3.405834 11 12 13 14 15 11 H 0.000000 12 C 2.156070 0.000000 13 H 2.453563 1.089743 0.000000 14 C 3.386942 1.377940 2.142800 0.000000 15 H 3.815892 2.150531 3.089964 1.085611 0.000000 16 H 4.278143 2.149999 2.489322 1.080075 1.812682 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 1.336892 0.856836 -0.293979 2 1 0 1.786453 1.540947 0.413000 3 1 0 1.064825 1.312386 -1.238167 4 6 0 1.551761 -0.502584 -0.214934 5 1 0 1.514063 -1.119988 -1.103631 6 1 0 2.131265 -0.924265 0.596408 7 6 0 -0.197305 -1.440258 0.495664 8 1 0 0.052091 -1.045666 1.475947 9 1 0 0.071921 -2.479777 0.369938 10 6 0 -1.159602 -0.850803 -0.298180 11 1 0 -1.660551 -1.428281 -1.073898 12 6 0 -1.347071 0.548088 -0.271194 13 1 0 -2.003675 1.000434 -1.014023 14 6 0 -0.553159 1.344422 0.525220 15 1 0 -0.181176 0.989123 1.481223 16 1 0 -0.564316 2.420882 0.437630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4274723 3.8621033 2.4645683 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 144.1744602246 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998805 0.000036 -0.000130 -0.048867 Ang= 5.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113168619665 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.002273377 -0.003352754 -0.000548390 2 1 -0.000104933 -0.000000772 0.000799212 3 1 -0.000672472 -0.000456612 -0.000483311 4 6 0.001435721 0.001661875 0.000225951 5 1 0.000789205 0.000208893 -0.000121598 6 1 -0.000122952 0.000588498 -0.000061519 7 6 -0.000538933 0.001704008 -0.000059418 8 1 0.000189544 -0.000035691 0.000260614 9 1 0.001098645 0.000297724 0.000285730 10 6 -0.000281968 -0.000315107 0.000086651 11 1 0.000269462 -0.000200064 0.000196752 12 6 0.001471479 0.000012008 -0.002201051 13 1 0.000235916 0.000269435 -0.000190025 14 6 -0.000938198 0.000854519 0.001133064 15 1 -0.000827497 -0.000451664 0.000684493 16 1 0.000270357 -0.000784296 -0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352754 RMS 0.000927660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003601971 RMS 0.001068135 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.56753 0.00305 0.00917 0.01082 0.01676 Eigenvalues --- 0.01868 0.02595 0.03081 0.03433 0.03615 Eigenvalues --- 0.03836 0.04084 0.04391 0.05533 0.06269 Eigenvalues --- 0.07453 0.08064 0.09086 0.09425 0.10538 Eigenvalues --- 0.11057 0.11184 0.11430 0.12831 0.14506 Eigenvalues --- 0.20175 0.23678 0.25809 0.25874 0.26362 Eigenvalues --- 0.26642 0.26780 0.27423 0.27611 0.27818 Eigenvalues --- 0.28505 0.29242 0.42808 0.55437 0.62382 Eigenvalues --- 0.76309 0.83711 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 -0.45450 0.30841 -0.26513 0.25612 -0.25379 R11 A21 D24 A14 D17 1 -0.24649 0.23353 -0.22332 -0.17855 0.17364 RFO step: Lambda0=2.669714727D-06 Lambda=-5.72399831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04936349 RMS(Int)= 0.00107332 Iteration 2 RMS(Cart)= 0.00188207 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04399 0.00060 0.00000 0.00226 0.00226 2.04625 R2 2.04670 0.00064 0.00000 0.00084 0.00084 2.04755 R3 2.60511 0.00302 0.00000 0.00624 0.00624 2.61135 R4 4.00030 -0.00012 0.00000 -0.01012 -0.01012 3.99017 R5 2.04614 0.00043 0.00000 0.00087 0.00087 2.04700 R6 2.04572 0.00035 0.00000 0.00020 0.00020 2.04593 R7 2.05177 0.00017 0.00000 -0.00047 -0.00047 2.05130 R8 2.04308 0.00051 0.00000 0.00131 0.00131 2.04439 R9 2.60732 0.00139 0.00000 -0.00024 -0.00024 2.60708 R10 2.05813 -0.00001 0.00000 0.00105 0.00105 2.05918 R11 2.66764 0.00158 0.00000 -0.00091 -0.00091 2.66673 R12 2.05932 0.00002 0.00000 -0.00029 -0.00029 2.05903 R13 2.60393 0.00323 0.00000 0.00395 0.00395 2.60788 R14 2.05151 0.00050 0.00000 0.00038 0.00038 2.05189 R15 2.04105 0.00056 0.00000 0.00341 0.00341 2.04445 A1 1.99126 -0.00010 0.00000 0.00201 0.00206 1.99333 A2 2.11933 0.00029 0.00000 -0.00839 -0.00838 2.11095 A3 1.54327 0.00094 0.00000 0.02040 0.02042 1.56369 A4 2.09891 0.00007 0.00000 0.00509 0.00504 2.10395 A5 1.58699 0.00093 0.00000 -0.01018 -0.01017 1.57682 A6 1.92209 -0.00235 0.00000 -0.00616 -0.00614 1.91595 A7 2.10575 0.00017 0.00000 0.00061 0.00060 2.10635 A8 2.10659 0.00040 0.00000 0.00422 0.00421 2.11080 A9 1.99508 -0.00042 0.00000 -0.00175 -0.00177 1.99331 A10 1.97929 0.00018 0.00000 -0.00051 -0.00052 1.97877 A11 2.12282 0.00005 0.00000 0.00268 0.00268 2.12550 A12 2.11477 -0.00063 0.00000 -0.00328 -0.00328 2.11149 A13 2.09911 -0.00158 0.00000 -0.00213 -0.00213 2.09697 A14 2.10016 0.00360 0.00000 0.00682 0.00682 2.10698 A15 2.06913 -0.00184 0.00000 -0.00375 -0.00376 2.06538 A16 2.06954 -0.00159 0.00000 -0.00362 -0.00363 2.06592 A17 2.10276 0.00272 0.00000 0.00329 0.00329 2.10604 A18 2.09583 -0.00098 0.00000 0.00123 0.00123 2.09706 A19 1.72910 0.00095 0.00000 0.01430 0.01428 1.74338 A20 1.53025 0.00034 0.00000 -0.00267 -0.00274 1.52751 A21 1.77972 -0.00076 0.00000 0.00270 0.00275 1.78246 A22 2.11443 0.00026 0.00000 0.00913 0.00909 2.12352 A23 2.12135 -0.00023 0.00000 -0.00904 -0.00910 2.11225 A24 1.98356 -0.00024 0.00000 -0.00545 -0.00546 1.97810 D1 -2.64598 -0.00075 0.00000 -0.06043 -0.06044 -2.70642 D2 0.06412 -0.00045 0.00000 -0.05250 -0.05251 0.01161 D3 0.06889 -0.00006 0.00000 -0.06346 -0.06344 0.00545 D4 2.77899 0.00023 0.00000 -0.05553 -0.05551 2.72348 D5 1.87565 -0.00047 0.00000 -0.07797 -0.07797 1.79767 D6 -1.69743 -0.00017 0.00000 -0.07004 -0.07004 -1.76747 D7 3.13574 0.00010 0.00000 0.07945 0.07945 -3.06800 D8 -1.03243 0.00046 0.00000 0.08898 0.08897 -0.94346 D9 0.95184 0.00025 0.00000 0.08296 0.08292 1.03476 D10 1.14473 0.00021 0.00000 0.07710 0.07715 1.22188 D11 -3.02343 0.00057 0.00000 0.08662 0.08667 -2.93676 D12 -1.03916 0.00036 0.00000 0.08061 0.08063 -0.95854 D13 -0.99970 0.00032 0.00000 0.07764 0.07764 -0.92206 D14 1.11532 0.00069 0.00000 0.08717 0.08716 1.20248 D15 3.09959 0.00048 0.00000 0.08116 0.08111 -3.10248 D16 -2.74070 0.00073 0.00000 0.00008 0.00008 -2.74061 D17 0.58746 -0.00021 0.00000 -0.00541 -0.00541 0.58205 D18 -0.00755 -0.00041 0.00000 -0.00332 -0.00332 -0.01087 D19 -2.96258 -0.00136 0.00000 -0.00881 -0.00881 -2.97140 D20 2.98095 0.00104 0.00000 -0.01440 -0.01441 2.96654 D21 0.02473 0.00024 0.00000 -0.02003 -0.02002 0.00471 D22 0.02276 0.00010 0.00000 -0.01994 -0.01995 0.00281 D23 -2.93346 -0.00071 0.00000 -0.02557 -0.02556 -2.95902 D24 1.03540 0.00156 0.00000 0.00587 0.00593 1.04133 D25 -0.58393 0.00052 0.00000 -0.00146 -0.00148 -0.58542 D26 2.95784 0.00120 0.00000 0.01583 0.01580 2.97364 D27 -1.91802 0.00080 0.00000 0.00067 0.00072 -1.91730 D28 2.74583 -0.00024 0.00000 -0.00666 -0.00669 2.73913 D29 0.00442 0.00044 0.00000 0.01062 0.01059 0.01501 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.145935 0.001800 NO RMS Displacement 0.049519 0.001200 NO Predicted change in Energy=-3.104546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607756 -0.127048 -0.248633 2 1 0 -2.302626 -0.448213 0.517219 3 1 0 -1.650789 -0.710559 -1.160590 4 6 0 -1.112219 1.162835 -0.262879 5 1 0 -0.764465 1.611258 -1.185574 6 1 0 -1.399455 1.877918 0.497580 7 6 0 0.866315 1.185964 0.481708 8 1 0 0.444726 0.974310 1.459347 9 1 0 1.145296 2.222880 0.349921 10 6 0 1.426550 0.195241 -0.297980 11 1 0 2.154384 0.450504 -1.067708 12 6 0 0.917403 -1.120529 -0.267513 13 1 0 1.273636 -1.830884 -1.012968 14 6 0 -0.155299 -1.441691 0.539119 15 1 0 -0.309800 -0.960935 1.500365 16 1 0 -0.648093 -2.401198 0.455693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082829 0.000000 3 H 1.083514 1.819000 0.000000 4 C 1.381868 2.149673 2.146053 0.000000 5 H 2.147256 3.083320 2.485363 1.083228 0.000000 6 H 2.149444 2.495393 3.084300 1.082657 1.818606 7 C 2.894552 3.565667 3.553837 2.114130 2.370685 8 H 2.888402 3.234056 3.754203 2.329310 2.977156 9 H 3.668750 4.364732 4.324904 2.568189 2.525670 10 C 3.051773 3.871090 3.321834 2.717134 2.755626 11 H 3.893347 4.815041 3.979451 3.438875 3.143394 12 C 2.713630 3.381775 2.749777 3.055019 3.336792 13 H 3.433611 4.128305 3.135153 3.900934 4.003997 14 C 2.111509 2.366113 2.379087 2.888331 3.558954 15 H 2.332177 2.280529 2.990255 2.874596 3.746621 16 H 2.566863 2.560355 2.544805 3.665255 4.336716 6 7 8 9 10 6 H 0.000000 7 C 2.369128 0.000000 8 H 2.267710 1.085501 0.000000 9 H 2.572267 1.081847 1.811230 0.000000 10 C 3.383877 1.379605 2.158501 2.147138 0.000000 11 H 4.137319 2.144927 3.095692 2.483797 1.089671 12 C 3.865732 2.425666 2.755689 3.407572 1.411174 13 H 4.814808 3.391362 3.829953 4.278661 2.154013 14 C 3.545342 2.819852 2.654037 3.893126 2.425393 15 H 3.201876 2.651431 2.077538 3.684767 2.754215 16 H 4.344782 3.893821 3.687225 4.960800 3.407883 11 12 13 14 15 11 H 0.000000 12 C 2.153736 0.000000 13 H 2.446107 1.089591 0.000000 14 C 3.390713 1.380033 2.145298 0.000000 15 H 3.828755 2.157983 3.095307 1.085814 0.000000 16 H 4.278648 2.148003 2.485009 1.081878 1.811116 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 1.458131 0.682324 -0.259865 2 1 0 1.993022 1.243029 0.496455 3 1 0 1.292421 1.226359 -1.182128 4 6 0 1.452377 -0.699488 -0.248814 5 1 0 1.287349 -1.258914 -1.161606 6 1 0 1.973723 -1.252153 0.522488 7 6 0 -0.390141 -1.409217 0.506802 8 1 0 -0.072156 -1.043930 1.478277 9 1 0 -0.283019 -2.479897 0.394722 10 6 0 -1.264485 -0.696059 -0.287073 11 1 0 -1.853569 -1.206922 -1.048245 12 6 0 -1.255208 0.715077 -0.282434 13 1 0 -1.839404 1.239124 -1.038277 14 6 0 -0.367099 1.410535 0.512607 15 1 0 -0.053205 1.033519 1.481277 16 1 0 -0.246609 2.480747 0.409704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004079 3.8705480 2.4576825 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 144.0730334329 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997714 -0.001762 0.000049 0.067549 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112865321827 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.000166782 -0.000410533 0.000091023 2 1 0.000019692 0.000041058 0.000013244 3 1 -0.000130689 -0.000022583 0.000035631 4 6 0.000468306 0.000321492 0.000021445 5 1 -0.000178817 0.000018471 -0.000152192 6 1 -0.000250827 0.000037880 -0.000038466 7 6 -0.000485906 0.000176473 0.000098880 8 1 0.000169095 -0.000032374 0.000145772 9 1 0.000067127 0.000025198 0.000023772 10 6 0.000192554 -0.000603740 -0.000128749 11 1 0.000026818 -0.000005716 0.000022464 12 6 0.000173162 0.000303196 -0.000184647 13 1 0.000008244 0.000002829 0.000001006 14 6 -0.000250526 0.000237174 0.000129660 15 1 -0.000022390 -0.000091233 0.000023203 16 1 0.000027377 0.000002409 -0.000102044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603740 RMS 0.000190157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616686 RMS 0.000157412 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.56611 0.00285 0.00854 0.01076 0.01585 Eigenvalues --- 0.01892 0.02584 0.03107 0.03411 0.03623 Eigenvalues --- 0.03831 0.04087 0.04379 0.05535 0.06276 Eigenvalues --- 0.07455 0.07997 0.09086 0.09426 0.10536 Eigenvalues --- 0.11056 0.11187 0.11437 0.12982 0.14529 Eigenvalues --- 0.20309 0.23694 0.25810 0.25874 0.26366 Eigenvalues --- 0.26642 0.26781 0.27424 0.27611 0.27819 Eigenvalues --- 0.28516 0.29252 0.42855 0.55516 0.62424 Eigenvalues --- 0.76419 0.84149 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 -0.45325 0.30926 -0.26436 0.25648 -0.25323 R11 A21 D24 A14 D17 1 -0.24621 0.23225 -0.22118 -0.17815 0.17507 RFO step: Lambda0=1.629767525D-07 Lambda=-1.27315224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00937647 RMS(Int)= 0.00003916 Iteration 2 RMS(Cart)= 0.00006937 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04625 -0.00002 0.00000 -0.00014 -0.00014 2.04611 R2 2.04755 -0.00001 0.00000 -0.00043 -0.00043 2.04711 R3 2.61135 0.00037 0.00000 -0.00026 -0.00026 2.61109 R4 3.99017 -0.00006 0.00000 0.00807 0.00807 3.99825 R5 2.04700 0.00008 0.00000 0.00030 0.00030 2.04731 R6 2.04593 0.00006 0.00000 0.00039 0.00039 2.04632 R7 2.05130 0.00007 0.00000 0.00020 0.00020 2.05150 R8 2.04439 0.00004 0.00000 0.00020 0.00020 2.04459 R9 2.60708 0.00037 0.00000 0.00058 0.00058 2.60766 R10 2.05918 0.00000 0.00000 -0.00004 -0.00004 2.05914 R11 2.66673 -0.00042 0.00000 -0.00028 -0.00028 2.66646 R12 2.05903 0.00000 0.00000 0.00022 0.00022 2.05924 R13 2.60788 0.00010 0.00000 -0.00063 -0.00063 2.60725 R14 2.05189 -0.00002 0.00000 -0.00064 -0.00064 2.05125 R15 2.04445 -0.00001 0.00000 0.00005 0.00005 2.04450 A1 1.99333 0.00000 0.00000 -0.00041 -0.00041 1.99292 A2 2.11095 -0.00002 0.00000 -0.00059 -0.00059 2.11035 A3 1.56369 -0.00024 0.00000 0.00004 0.00004 1.56373 A4 2.10395 -0.00007 0.00000 0.00222 0.00222 2.10617 A5 1.57682 -0.00020 0.00000 -0.00566 -0.00566 1.57117 A6 1.91595 0.00062 0.00000 0.00223 0.00223 1.91818 A7 2.10635 -0.00011 0.00000 -0.00100 -0.00101 2.10534 A8 2.11080 -0.00011 0.00000 -0.00110 -0.00111 2.10969 A9 1.99331 0.00011 0.00000 -0.00002 -0.00002 1.99329 A10 1.97877 0.00002 0.00000 -0.00020 -0.00020 1.97857 A11 2.12550 -0.00009 0.00000 -0.00061 -0.00061 2.12489 A12 2.11149 -0.00002 0.00000 -0.00054 -0.00054 2.11095 A13 2.09697 0.00012 0.00000 -0.00011 -0.00011 2.09686 A14 2.10698 -0.00021 0.00000 -0.00037 -0.00037 2.10660 A15 2.06538 0.00010 0.00000 0.00024 0.00024 2.06562 A16 2.06592 0.00013 0.00000 -0.00056 -0.00056 2.06536 A17 2.10604 -0.00022 0.00000 0.00101 0.00101 2.10705 A18 2.09706 0.00010 0.00000 -0.00034 -0.00034 2.09672 A19 1.74338 0.00016 0.00000 0.00050 0.00050 1.74389 A20 1.52751 0.00011 0.00000 -0.00282 -0.00282 1.52470 A21 1.78246 -0.00021 0.00000 -0.00131 -0.00131 1.78115 A22 2.12352 -0.00002 0.00000 0.00204 0.00204 2.12556 A23 2.11225 -0.00001 0.00000 -0.00135 -0.00135 2.11091 A24 1.97810 0.00001 0.00000 0.00079 0.00078 1.97888 D1 -2.70642 0.00025 0.00000 -0.00787 -0.00787 -2.71429 D2 0.01161 -0.00002 0.00000 -0.01376 -0.01376 -0.00215 D3 0.00545 0.00000 0.00000 -0.00465 -0.00465 0.00080 D4 2.72348 -0.00027 0.00000 -0.01054 -0.01054 2.71294 D5 1.79767 0.00014 0.00000 -0.00916 -0.00916 1.78851 D6 -1.76747 -0.00014 0.00000 -0.01506 -0.01506 -1.78253 D7 -3.06800 0.00005 0.00000 0.01515 0.01515 -3.05285 D8 -0.94346 0.00006 0.00000 0.01676 0.01676 -0.92670 D9 1.03476 0.00008 0.00000 0.01690 0.01690 1.05166 D10 1.22188 0.00005 0.00000 0.01553 0.01553 1.23741 D11 -2.93676 0.00006 0.00000 0.01713 0.01713 -2.91963 D12 -0.95854 0.00008 0.00000 0.01727 0.01727 -0.94126 D13 -0.92206 0.00006 0.00000 0.01503 0.01503 -0.90704 D14 1.20248 0.00007 0.00000 0.01663 0.01663 1.21911 D15 -3.10248 0.00009 0.00000 0.01677 0.01677 -3.08571 D16 -2.74061 0.00020 0.00000 0.00208 0.00208 -2.73853 D17 0.58205 0.00016 0.00000 0.00361 0.00361 0.58566 D18 -0.01087 -0.00004 0.00000 -0.00192 -0.00192 -0.01279 D19 -2.97140 -0.00008 0.00000 -0.00038 -0.00038 -2.97178 D20 2.96654 0.00013 0.00000 -0.00482 -0.00482 2.96173 D21 0.00471 0.00008 0.00000 -0.00541 -0.00541 -0.00070 D22 0.00281 0.00009 0.00000 -0.00328 -0.00328 -0.00047 D23 -2.95902 0.00004 0.00000 -0.00387 -0.00387 -2.96290 D24 1.04133 0.00025 0.00000 -0.00113 -0.00113 1.04020 D25 -0.58542 0.00003 0.00000 0.00149 0.00149 -0.58393 D26 2.97364 0.00010 0.00000 -0.00295 -0.00295 2.97069 D27 -1.91730 0.00020 0.00000 -0.00172 -0.00172 -1.91902 D28 2.73913 -0.00002 0.00000 0.00090 0.00090 2.74003 D29 0.01501 0.00005 0.00000 -0.00354 -0.00354 0.01147 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027941 0.001800 NO RMS Displacement 0.009378 0.001200 NO Predicted change in Energy=-6.306173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609810 -0.124009 -0.243130 2 1 0 -2.297963 -0.437968 0.531616 3 1 0 -1.661831 -0.715400 -1.149253 4 6 0 -1.110542 1.164092 -0.269761 5 1 0 -0.764036 1.602652 -1.197839 6 1 0 -1.398674 1.887442 0.482794 7 6 0 0.863932 1.185036 0.485255 8 1 0 0.441475 0.970746 1.462065 9 1 0 1.143721 2.222281 0.356952 10 6 0 1.427879 0.196209 -0.294711 11 1 0 2.157695 0.453890 -1.061721 12 6 0 0.918798 -1.119536 -0.269215 13 1 0 1.275093 -1.826577 -1.017949 14 6 0 -0.152778 -1.445281 0.536505 15 1 0 -0.309415 -0.969641 1.499566 16 1 0 -0.645733 -2.404084 0.445936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082754 0.000000 3 H 1.083286 1.818503 0.000000 4 C 1.381732 2.149132 2.147071 0.000000 5 H 2.146663 3.083517 2.486315 1.083388 0.000000 6 H 2.148831 2.493719 3.083442 1.082864 1.818901 7 C 2.891979 3.554416 3.558476 2.114009 2.378548 8 H 2.883392 3.217877 3.753127 2.333530 2.987918 9 H 3.667030 4.353461 4.332406 2.567924 2.537884 10 C 3.054956 3.868707 3.332803 2.716800 2.756485 11 H 3.898481 4.815290 3.995457 3.436999 3.142403 12 C 2.717649 3.384290 2.756345 3.055025 3.332353 13 H 3.438277 4.134745 3.142845 3.898095 3.993748 14 C 2.115782 2.369920 2.377340 2.894167 3.559702 15 H 2.333047 2.274627 2.984947 2.885332 3.754912 16 H 2.569630 2.569595 2.535495 3.668808 4.332427 6 7 8 9 10 6 H 0.000000 7 C 2.369127 0.000000 8 H 2.277158 1.085610 0.000000 9 H 2.567435 1.081952 1.811288 0.000000 10 C 3.384403 1.379913 2.158509 2.147179 0.000000 11 H 4.133807 2.145118 3.095488 2.483543 1.089649 12 C 3.870156 2.425548 2.755802 3.407406 1.411027 13 H 4.816139 3.390942 3.830197 4.277951 2.153621 14 C 3.558395 2.820442 2.654615 3.894119 2.425672 15 H 3.222302 2.654845 2.080948 3.688568 2.756234 16 H 4.357232 3.893895 3.688362 4.961181 3.407338 11 12 13 14 15 11 H 0.000000 12 C 2.153741 0.000000 13 H 2.445697 1.089705 0.000000 14 C 3.391085 1.379699 2.144885 0.000000 15 H 3.830569 2.158602 3.095624 1.085474 0.000000 16 H 4.277879 2.146919 2.483152 1.081902 1.811318 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 1.453484 0.697529 -0.253372 2 1 0 1.977541 1.255568 0.512338 3 1 0 1.287674 1.250162 -1.170222 4 6 0 1.459734 -0.684188 -0.254469 5 1 0 1.299559 -1.236123 -1.172860 6 1 0 1.990725 -1.238114 0.509604 7 6 0 -0.372049 -1.411508 0.510131 8 1 0 -0.059298 -1.039615 1.480920 9 1 0 -0.252998 -2.481423 0.401831 10 6 0 -1.256755 -0.711858 -0.284819 11 1 0 -1.840183 -1.232611 -1.043609 12 6 0 -1.263975 0.699151 -0.285400 13 1 0 -1.852458 1.213055 -1.045037 14 6 0 -0.387412 1.408892 0.509254 15 1 0 -0.069828 1.041305 1.479962 16 1 0 -0.278900 2.479689 0.399123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993248 3.8653834 2.4553852 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 144.0432073333 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000344 0.000304 -0.005855 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860514114 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.000002199 -0.000092701 0.000003612 2 1 -0.000004353 0.000013258 0.000020529 3 1 0.000021096 0.000015391 -0.000023239 4 6 -0.000033580 0.000006660 0.000016235 5 1 0.000063691 -0.000000809 0.000051290 6 1 0.000057557 0.000001680 -0.000003327 7 6 0.000047454 -0.000018840 -0.000037979 8 1 -0.000040429 0.000012086 -0.000042068 9 1 -0.000010566 -0.000006834 -0.000002818 10 6 -0.000069889 0.000111803 0.000036358 11 1 -0.000000505 -0.000000834 -0.000000475 12 6 0.000008221 -0.000038793 -0.000035769 13 1 0.000009450 -0.000002965 0.000008986 14 6 -0.000049955 0.000005872 -0.000038383 15 1 0.000009604 0.000006291 0.000016810 16 1 -0.000005598 -0.000011264 0.000030237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111803 RMS 0.000034428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000285494 RMS 0.000067884 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.56631 0.00273 0.00965 0.01080 0.01544 Eigenvalues --- 0.01840 0.02576 0.03088 0.03404 0.03620 Eigenvalues --- 0.03802 0.04084 0.04378 0.05533 0.06276 Eigenvalues --- 0.07458 0.07995 0.09087 0.09428 0.10538 Eigenvalues --- 0.11056 0.11187 0.11438 0.12995 0.14531 Eigenvalues --- 0.20341 0.23692 0.25811 0.25874 0.26367 Eigenvalues --- 0.26642 0.26781 0.27424 0.27612 0.27819 Eigenvalues --- 0.28518 0.29249 0.42874 0.55525 0.62426 Eigenvalues --- 0.76434 0.84218 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 0.45313 -0.30936 0.26372 -0.25645 0.25343 R11 A21 D24 A14 D17 1 0.24619 -0.23225 0.21993 0.17843 -0.17521 RFO step: Lambda0=1.254709290D-07 Lambda=-8.04060070D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110745 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04611 0.00001 0.00000 0.00008 0.00008 2.04619 R2 2.04711 0.00001 0.00000 0.00008 0.00008 2.04719 R3 2.61109 0.00004 0.00000 0.00005 0.00005 2.61115 R4 3.99825 -0.00013 0.00000 -0.00179 -0.00179 3.99646 R5 2.04731 -0.00002 0.00000 -0.00010 -0.00010 2.04721 R6 2.04632 -0.00002 0.00000 -0.00012 -0.00012 2.04620 R7 2.05150 -0.00002 0.00000 -0.00009 -0.00009 2.05142 R8 2.04459 -0.00001 0.00000 -0.00005 -0.00005 2.04454 R9 2.60766 -0.00006 0.00000 -0.00028 -0.00028 2.60738 R10 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R11 2.66646 0.00006 0.00000 0.00015 0.00015 2.66661 R12 2.05924 0.00000 0.00000 -0.00007 -0.00007 2.05918 R13 2.60725 0.00001 0.00000 0.00011 0.00011 2.60736 R14 2.05125 0.00002 0.00000 0.00016 0.00016 2.05141 R15 2.04450 0.00001 0.00000 0.00003 0.00003 2.04453 A1 1.99292 0.00001 0.00000 0.00037 0.00037 1.99328 A2 2.11035 0.00000 0.00000 -0.00022 -0.00022 2.11013 A3 1.56373 0.00012 0.00000 0.00026 0.00026 1.56399 A4 2.10617 0.00002 0.00000 -0.00041 -0.00041 2.10576 A5 1.57117 0.00010 0.00000 0.00083 0.00083 1.57200 A6 1.91818 -0.00029 0.00000 -0.00031 -0.00031 1.91787 A7 2.10534 0.00004 0.00000 0.00039 0.00039 2.10573 A8 2.10969 0.00003 0.00000 0.00043 0.00043 2.11012 A9 1.99329 -0.00004 0.00000 -0.00007 -0.00007 1.99322 A10 1.97857 -0.00001 0.00000 0.00003 0.00003 1.97860 A11 2.12489 0.00003 0.00000 0.00032 0.00032 2.12520 A12 2.11095 0.00000 0.00000 0.00018 0.00018 2.11112 A13 2.09686 -0.00002 0.00000 -0.00001 -0.00001 2.09685 A14 2.10660 0.00002 0.00000 0.00024 0.00024 2.10685 A15 2.06562 -0.00001 0.00000 -0.00017 -0.00017 2.06545 A16 2.06536 0.00001 0.00000 0.00012 0.00012 2.06547 A17 2.10705 -0.00006 0.00000 -0.00019 -0.00019 2.10686 A18 2.09672 0.00004 0.00000 0.00012 0.00012 2.09683 A19 1.74389 -0.00021 0.00000 0.00009 0.00009 1.74397 A20 1.52470 0.00000 0.00000 0.00052 0.00052 1.52522 A21 1.78115 0.00017 0.00000 0.00033 0.00033 1.78148 A22 2.12556 0.00000 0.00000 -0.00034 -0.00034 2.12523 A23 2.11091 0.00003 0.00000 0.00025 0.00025 2.11115 A24 1.97888 -0.00001 0.00000 -0.00029 -0.00029 1.97859 D1 -2.71429 -0.00009 0.00000 -0.00013 -0.00013 -2.71442 D2 -0.00215 -0.00002 0.00000 0.00189 0.00189 -0.00026 D3 0.00080 0.00000 0.00000 -0.00077 -0.00077 0.00003 D4 2.71294 0.00008 0.00000 0.00125 0.00125 2.71419 D5 1.78851 -0.00005 0.00000 -0.00013 -0.00013 1.78838 D6 -1.78253 0.00003 0.00000 0.00189 0.00189 -1.78064 D7 -3.05285 0.00000 0.00000 -0.00151 -0.00151 -3.05436 D8 -0.92670 -0.00001 0.00000 -0.00175 -0.00175 -0.92846 D9 1.05166 -0.00001 0.00000 -0.00193 -0.00193 1.04973 D10 1.23741 -0.00001 0.00000 -0.00187 -0.00187 1.23554 D11 -2.91963 -0.00001 0.00000 -0.00212 -0.00212 -2.92174 D12 -0.94126 -0.00002 0.00000 -0.00229 -0.00229 -0.94355 D13 -0.90704 -0.00001 0.00000 -0.00171 -0.00171 -0.90875 D14 1.21911 -0.00002 0.00000 -0.00196 -0.00196 1.21715 D15 -3.08571 -0.00003 0.00000 -0.00213 -0.00213 -3.08784 D16 -2.73853 -0.00007 0.00000 -0.00104 -0.00104 -2.73957 D17 0.58566 -0.00003 0.00000 -0.00144 -0.00144 0.58423 D18 -0.01279 -0.00001 0.00000 0.00048 0.00048 -0.01231 D19 -2.97178 0.00003 0.00000 0.00008 0.00008 -2.97170 D20 2.96173 -0.00009 0.00000 0.00097 0.00097 2.96269 D21 -0.00070 -0.00006 0.00000 0.00069 0.00069 -0.00002 D22 -0.00047 -0.00005 0.00000 0.00056 0.00056 0.00009 D23 -2.96290 -0.00002 0.00000 0.00028 0.00028 -2.96262 D24 1.04020 -0.00016 0.00000 0.00045 0.00045 1.04065 D25 -0.58393 -0.00003 0.00000 -0.00016 -0.00016 -0.58409 D26 2.97069 -0.00008 0.00000 0.00102 0.00102 2.97171 D27 -1.91902 -0.00013 0.00000 0.00016 0.00016 -1.91886 D28 2.74003 0.00001 0.00000 -0.00044 -0.00044 2.73959 D29 0.01147 -0.00005 0.00000 0.00074 0.00074 0.01221 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-3.392902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609715 -0.124698 -0.243702 2 1 0 -2.298654 -0.439195 0.530186 3 1 0 -1.660793 -0.715067 -1.150595 4 6 0 -1.110971 1.163662 -0.269008 5 1 0 -0.763381 1.603200 -1.196156 6 1 0 -1.398662 1.886225 0.484381 7 6 0 0.864561 1.185293 0.484980 8 1 0 0.441431 0.971401 1.461534 9 1 0 1.144374 2.222471 0.356412 10 6 0 1.427669 0.196280 -0.295095 11 1 0 2.157353 0.453600 -1.062381 12 6 0 0.918447 -1.119489 -0.269274 13 1 0 1.274834 -1.826900 -1.017564 14 6 0 -0.153255 -1.444692 0.536598 15 1 0 -0.309420 -0.968509 1.499564 16 1 0 -0.646011 -2.403728 0.447229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083328 1.818790 0.000000 4 C 1.381759 2.149059 2.146886 0.000000 5 H 2.146878 3.083618 2.486320 1.083336 0.000000 6 H 2.149060 2.493925 3.083598 1.082802 1.818761 7 C 2.892939 3.556253 3.558635 2.114638 2.377196 8 H 2.883828 3.219511 3.753230 2.332744 2.985642 9 H 3.668017 4.355353 4.332339 2.568815 2.536433 10 C 3.054730 3.869160 3.331821 2.716837 2.755365 11 H 3.898136 4.815532 3.993970 3.437378 3.141681 12 C 2.716960 3.384032 2.755497 3.054721 3.331771 13 H 3.437584 4.134135 3.141939 3.898187 3.993971 14 C 2.114836 2.369346 2.377319 2.893048 3.558699 15 H 2.332758 2.275284 2.985597 2.883831 3.753222 16 H 2.569065 2.568560 2.536613 3.668168 4.332432 6 7 8 9 10 6 H 0.000000 7 C 2.369280 0.000000 8 H 2.275450 1.085563 0.000000 9 H 2.568360 1.081926 1.811243 0.000000 10 C 3.384028 1.379766 2.158524 2.147130 0.000000 11 H 4.134021 2.144997 3.095587 2.483546 1.089669 12 C 3.869278 2.425659 2.755914 3.407524 1.411107 13 H 4.815675 3.391057 3.830271 4.278111 2.153736 14 C 3.556511 2.820537 2.654555 3.894148 2.425659 15 H 3.219712 2.654519 2.080498 3.688179 2.755905 16 H 4.355636 3.894140 3.688203 4.961396 3.407527 11 12 13 14 15 11 H 0.000000 12 C 2.153722 0.000000 13 H 2.445717 1.089670 0.000000 14 C 3.391040 1.379758 2.144980 0.000000 15 H 3.830264 2.158527 3.095582 1.085561 0.000000 16 H 4.278096 2.147133 2.483545 1.081919 1.811231 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 1.456226 0.691444 -0.254024 2 1 0 1.983500 1.247716 0.510823 3 1 0 1.292301 1.243674 -1.171505 4 6 0 1.456711 -0.690315 -0.254020 5 1 0 1.293200 -1.242646 -1.171522 6 1 0 1.984578 -1.246209 0.510701 7 6 0 -0.379007 -1.410384 0.509742 8 1 0 -0.063626 -1.040223 1.480290 9 1 0 -0.264933 -2.480768 0.400982 10 6 0 -1.259902 -0.706075 -0.285070 11 1 0 -1.845840 -1.223641 -1.044136 12 6 0 -1.260523 0.705031 -0.285096 13 1 0 -1.846980 1.222075 -1.044118 14 6 0 -0.380271 1.410153 0.509694 15 1 0 -0.064469 1.040275 1.480210 16 1 0 -0.267133 2.480627 0.400918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991144 3.8662182 2.4556470 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 144.0469590772 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000101 -0.000051 0.002283 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860182855 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.000003760 0.000005926 0.000000213 2 1 -0.000000736 -0.000000366 -0.000002884 3 1 -0.000000843 0.000000299 0.000001289 4 6 -0.000011935 0.000000079 -0.000008096 5 1 -0.000003265 -0.000000619 -0.000000896 6 1 0.000003943 -0.000002777 0.000001770 7 6 0.000004427 -0.000001747 0.000006691 8 1 0.000001684 -0.000000394 -0.000000060 9 1 -0.000002350 -0.000001026 -0.000001905 10 6 0.000000872 0.000003860 -0.000002357 11 1 0.000001081 -0.000000265 0.000000633 12 6 -0.000000559 -0.000008461 0.000005093 13 1 0.000000022 0.000001966 -0.000002631 14 6 0.000004503 0.000002367 0.000007629 15 1 0.000002530 -0.000001558 0.000000021 16 1 -0.000003135 0.000002716 -0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011935 RMS 0.000003679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019309 RMS 0.000005055 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.56877 0.00199 0.00859 0.01084 0.01568 Eigenvalues --- 0.01835 0.02572 0.03097 0.03388 0.03614 Eigenvalues --- 0.03800 0.04112 0.04383 0.05533 0.06275 Eigenvalues --- 0.07465 0.07993 0.09090 0.09433 0.10541 Eigenvalues --- 0.11056 0.11188 0.11438 0.13034 0.14535 Eigenvalues --- 0.20438 0.23696 0.25811 0.25874 0.26370 Eigenvalues --- 0.26642 0.26783 0.27424 0.27611 0.27819 Eigenvalues --- 0.28529 0.29251 0.42913 0.55576 0.62454 Eigenvalues --- 0.76491 0.84408 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R9 A17 1 0.45300 -0.30893 0.26334 -0.25596 0.25261 R11 A21 D24 A14 D17 1 0.24590 -0.23171 0.21959 0.17826 -0.17628 RFO step: Lambda0=1.154660201D-09 Lambda=-1.07421827D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018142 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R3 2.61115 -0.00001 0.00000 0.00000 0.00000 2.61115 R4 3.99646 0.00001 0.00000 -0.00036 -0.00036 3.99610 R5 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04719 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R9 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60736 0.00000 0.00000 0.00003 0.00003 2.60740 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A1 1.99328 0.00000 0.00000 -0.00006 -0.00006 1.99322 A2 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A3 1.56399 -0.00001 0.00000 0.00002 0.00002 1.56401 A4 2.10576 0.00000 0.00000 -0.00004 -0.00004 2.10572 A5 1.57200 -0.00001 0.00000 0.00017 0.00017 1.57217 A6 1.91787 0.00002 0.00000 0.00003 0.00003 1.91790 A7 2.10573 0.00000 0.00000 0.00001 0.00001 2.10575 A8 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A9 1.99322 0.00000 0.00000 0.00005 0.00005 1.99327 A10 1.97860 0.00000 0.00000 0.00003 0.00003 1.97863 A11 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A12 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A13 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A14 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A15 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A16 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06545 A17 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A18 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A19 1.74397 0.00001 0.00000 0.00006 0.00006 1.74403 A20 1.52522 0.00000 0.00000 0.00024 0.00024 1.52545 A21 1.78148 -0.00002 0.00000 -0.00016 -0.00016 1.78132 A22 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12519 A23 2.11115 0.00000 0.00000 -0.00005 -0.00005 2.11110 A24 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 D1 -2.71442 0.00001 0.00000 0.00032 0.00032 -2.71411 D2 -0.00026 0.00001 0.00000 0.00053 0.00053 0.00027 D3 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D4 2.71419 0.00000 0.00000 0.00025 0.00025 2.71444 D5 1.78838 0.00000 0.00000 0.00026 0.00026 1.78864 D6 -1.78064 0.00000 0.00000 0.00047 0.00047 -1.78017 D7 -3.05436 0.00000 0.00000 -0.00028 -0.00028 -3.05464 D8 -0.92846 0.00000 0.00000 -0.00027 -0.00027 -0.92873 D9 1.04973 0.00000 0.00000 -0.00019 -0.00019 1.04954 D10 1.23554 0.00000 0.00000 -0.00022 -0.00022 1.23532 D11 -2.92174 0.00000 0.00000 -0.00021 -0.00021 -2.92195 D12 -0.94355 0.00000 0.00000 -0.00013 -0.00013 -0.94368 D13 -0.90875 0.00000 0.00000 -0.00026 -0.00026 -0.90900 D14 1.21715 0.00000 0.00000 -0.00024 -0.00024 1.21691 D15 -3.08784 0.00000 0.00000 -0.00017 -0.00017 -3.08801 D16 -2.73957 0.00000 0.00000 0.00005 0.00005 -2.73952 D17 0.58423 0.00000 0.00000 -0.00001 -0.00001 0.58422 D18 -0.01231 0.00000 0.00000 0.00017 0.00017 -0.01214 D19 -2.97170 0.00000 0.00000 0.00012 0.00012 -2.97158 D20 2.96269 0.00001 0.00000 -0.00005 -0.00005 2.96264 D21 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00011 D22 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D23 -2.96262 0.00000 0.00000 0.00007 0.00007 -2.96255 D24 1.04065 0.00001 0.00000 0.00005 0.00005 1.04070 D25 -0.58409 0.00000 0.00000 -0.00026 -0.00026 -0.58435 D26 2.97171 0.00000 0.00000 -0.00013 -0.00013 2.97158 D27 -1.91886 0.00001 0.00000 0.00024 0.00024 -1.91862 D28 2.73959 0.00000 0.00000 -0.00008 -0.00008 2.73951 D29 0.01221 0.00000 0.00000 0.00005 0.00005 0.01226 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-4.793527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2067 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9015 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.61 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6511 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.069 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8858 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6497 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9011 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2028 -DE/DX = 0.0 ! ! A10 A(8,7,9) 113.3652 -DE/DX = 0.0 ! ! A11 A(8,7,10) 121.7652 -DE/DX = 0.0 ! ! A12 A(9,7,10) 120.9585 -DE/DX = 0.0 ! ! A13 A(7,10,11) 120.1407 -DE/DX = 0.0 ! ! A14 A(7,10,12) 120.7136 -DE/DX = 0.0 ! ! A15 A(11,10,12) 118.3415 -DE/DX = 0.0 ! ! A16 A(10,12,13) 118.3428 -DE/DX = 0.0 ! ! A17 A(10,12,14) 120.7142 -DE/DX = 0.0 ! ! A18 A(13,12,14) 120.1398 -DE/DX = 0.0 ! ! A19 A(1,14,12) 99.9224 -DE/DX = 0.0 ! ! A20 A(1,14,15) 87.3885 -DE/DX = 0.0 ! ! A21 A(1,14,16) 102.0714 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7664 -DE/DX = 0.0 ! ! A23 A(12,14,16) 120.9601 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.3649 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5249 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0148 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0017 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 155.5119 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 102.4666 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -102.0233 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -175.0017 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -53.1967 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 60.1453 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 70.7915 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -167.4036 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -54.0615 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -52.0673 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 69.7376 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -176.9203 -DE/DX = 0.0 ! ! D16 D(8,7,10,11) -156.9658 -DE/DX = 0.0 ! ! D17 D(8,7,10,12) 33.4737 -DE/DX = 0.0 ! ! D18 D(9,7,10,11) -0.7053 -DE/DX = 0.0 ! ! D19 D(9,7,10,12) -170.2658 -DE/DX = 0.0 ! ! D20 D(7,10,12,13) 169.7498 -DE/DX = 0.0 ! ! D21 D(7,10,12,14) -0.001 -DE/DX = 0.0 ! ! D22 D(11,10,12,13) 0.0054 -DE/DX = 0.0 ! ! D23 D(11,10,12,14) -169.7454 -DE/DX = 0.0 ! ! D24 D(10,12,14,1) 59.6248 -DE/DX = 0.0 ! ! D25 D(10,12,14,15) -33.4658 -DE/DX = 0.0 ! ! D26 D(10,12,14,16) 170.2665 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) -109.9424 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 156.967 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.6993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609715 -0.124698 -0.243702 2 1 0 -2.298654 -0.439195 0.530186 3 1 0 -1.660793 -0.715067 -1.150595 4 6 0 -1.110971 1.163662 -0.269008 5 1 0 -0.763381 1.603200 -1.196156 6 1 0 -1.398662 1.886225 0.484381 7 6 0 0.864561 1.185293 0.484980 8 1 0 0.441431 0.971401 1.461534 9 1 0 1.144374 2.222471 0.356412 10 6 0 1.427669 0.196280 -0.295095 11 1 0 2.157353 0.453600 -1.062381 12 6 0 0.918447 -1.119489 -0.269274 13 1 0 1.274834 -1.826900 -1.017564 14 6 0 -0.153255 -1.444692 0.536598 15 1 0 -0.309420 -0.968509 1.499564 16 1 0 -0.646011 -2.403728 0.447229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083328 1.818790 0.000000 4 C 1.381759 2.149059 2.146886 0.000000 5 H 2.146878 3.083618 2.486320 1.083336 0.000000 6 H 2.149060 2.493925 3.083598 1.082802 1.818761 7 C 2.892939 3.556253 3.558635 2.114638 2.377196 8 H 2.883828 3.219511 3.753230 2.332744 2.985642 9 H 3.668017 4.355353 4.332339 2.568815 2.536433 10 C 3.054730 3.869160 3.331821 2.716837 2.755365 11 H 3.898136 4.815532 3.993970 3.437378 3.141681 12 C 2.716960 3.384032 2.755497 3.054721 3.331771 13 H 3.437584 4.134135 3.141939 3.898187 3.993971 14 C 2.114836 2.369346 2.377319 2.893048 3.558699 15 H 2.332758 2.275284 2.985597 2.883831 3.753222 16 H 2.569065 2.568560 2.536613 3.668168 4.332432 6 7 8 9 10 6 H 0.000000 7 C 2.369280 0.000000 8 H 2.275450 1.085563 0.000000 9 H 2.568360 1.081926 1.811243 0.000000 10 C 3.384028 1.379766 2.158524 2.147130 0.000000 11 H 4.134021 2.144997 3.095587 2.483546 1.089669 12 C 3.869278 2.425659 2.755914 3.407524 1.411107 13 H 4.815675 3.391057 3.830271 4.278111 2.153736 14 C 3.556511 2.820537 2.654555 3.894148 2.425659 15 H 3.219712 2.654519 2.080498 3.688179 2.755905 16 H 4.355636 3.894140 3.688203 4.961396 3.407527 11 12 13 14 15 11 H 0.000000 12 C 2.153722 0.000000 13 H 2.445717 1.089670 0.000000 14 C 3.391040 1.379758 2.144980 0.000000 15 H 3.830264 2.158527 3.095582 1.085561 0.000000 16 H 4.278096 2.147133 2.483545 1.081919 1.811231 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 1.456226 0.691444 -0.254024 2 1 0 1.983500 1.247716 0.510823 3 1 0 1.292301 1.243674 -1.171505 4 6 0 1.456711 -0.690315 -0.254020 5 1 0 1.293200 -1.242646 -1.171522 6 1 0 1.984578 -1.246209 0.510701 7 6 0 -0.379007 -1.410384 0.509742 8 1 0 -0.063626 -1.040223 1.480290 9 1 0 -0.264933 -2.480768 0.400982 10 6 0 -1.259902 -0.706075 -0.285070 11 1 0 -1.845840 -1.223641 -1.044136 12 6 0 -1.260523 0.705031 -0.285096 13 1 0 -1.846980 1.222075 -1.044118 14 6 0 -0.380271 1.410153 0.509694 15 1 0 -0.064469 1.040275 1.480210 16 1 0 -0.267133 2.480627 0.400918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991144 3.8662182 2.4556470 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153925 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153881 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862499 0.000000 0.000000 0.000000 14 C 0.000000 4.268469 0.000000 0.000000 15 H 0.000000 0.000000 0.850792 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280329 2 H 0.137447 3 H 0.143861 4 C -0.280331 5 H 0.143858 6 H 0.137449 7 C -0.268419 8 H 0.149205 9 H 0.134658 10 C -0.153925 11 H 0.137504 12 C -0.153881 13 H 0.137501 14 C -0.268469 15 H 0.149208 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000976 7 C 0.015444 10 C -0.016420 12 C -0.016379 14 C 0.015401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440469590772D+02 E-N=-2.461439163179D+02 KE=-2.102706018551D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C6H10|ZL8215|27-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.60971543,-0.1246978241,-0.2437 018906|H,-2.2986535862,-0.4391953573,0.5301863355|H,-1.660792849,-0.71 50667578,-1.1505953282|C,-1.1109708804,1.1636617231,-0.2690083342|H,-0 .7633806349,1.6032003051,-1.1961562611|H,-1.3986621642,1.8862249049,0. 4843813018|C,0.8645612898,1.1852926819,0.484980094|H,0.4414308476,0.97 14007749,1.4615343196|H,1.1443741295,2.2224706073,0.3564120175|C,1.427 6693493,0.1962800136,-0.2950952455|H,2.1573526763,0.4536001718,-1.0623 814128|C,0.918447493,-1.1194892958,-0.2692736163|H,1.2748344738,-1.826 9004281,-1.017563589|C,-0.1532545937,-1.4446915099,0.5365979399|H,-0.3 094197454,-0.9685085254,1.4995641758|H,-0.6460113755,-2.4037284842,0.4 472294936||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.188e -009|RMSF=3.679e-006|Dipole=-0.1947415,0.0765708,0.0577539|PG=C01 [X(C 6H10)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 14:40:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.60971543,-0.1246978241,-0.2437018906 H,0,-2.2986535862,-0.4391953573,0.5301863355 H,0,-1.660792849,-0.7150667578,-1.1505953282 C,0,-1.1109708804,1.1636617231,-0.2690083342 H,0,-0.7633806349,1.6032003051,-1.1961562611 H,0,-1.3986621642,1.8862249049,0.4843813018 C,0,0.8645612898,1.1852926819,0.484980094 H,0,0.4414308476,0.9714007749,1.4615343196 H,0,1.1443741295,2.2224706073,0.3564120175 C,0,1.4276693493,0.1962800136,-0.2950952455 H,0,2.1573526763,0.4536001718,-1.0623814128 C,0,0.918447493,-1.1194892958,-0.2692736163 H,0,1.2748344738,-1.8269004281,-1.017563589 C,0,-0.1532545937,-1.4446915099,0.5365979399 H,0,-0.3094197454,-0.9685085254,1.4995641758 H,0,-0.6460113755,-2.4037284842,0.4472294936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2067 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9015 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.61 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6511 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.069 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8858 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6497 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9011 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.2028 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 113.3652 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 121.7652 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 120.9585 calculate D2E/DX2 analytically ! ! A13 A(7,10,11) 120.1407 calculate D2E/DX2 analytically ! ! A14 A(7,10,12) 120.7136 calculate D2E/DX2 analytically ! ! A15 A(11,10,12) 118.3415 calculate D2E/DX2 analytically ! ! A16 A(10,12,13) 118.3428 calculate D2E/DX2 analytically ! ! A17 A(10,12,14) 120.7142 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 120.1398 calculate D2E/DX2 analytically ! ! A19 A(1,14,12) 99.9224 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 87.3885 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 102.0714 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.7664 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 120.9601 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.3649 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5249 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0148 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0017 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 155.5119 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 102.4666 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -102.0233 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -175.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -53.1967 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 60.1453 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 70.7915 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -167.4036 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -54.0615 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -52.0673 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 69.7376 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -176.9203 calculate D2E/DX2 analytically ! ! D16 D(8,7,10,11) -156.9658 calculate D2E/DX2 analytically ! ! D17 D(8,7,10,12) 33.4737 calculate D2E/DX2 analytically ! ! D18 D(9,7,10,11) -0.7053 calculate D2E/DX2 analytically ! ! D19 D(9,7,10,12) -170.2658 calculate D2E/DX2 analytically ! ! D20 D(7,10,12,13) 169.7498 calculate D2E/DX2 analytically ! ! D21 D(7,10,12,14) -0.001 calculate D2E/DX2 analytically ! ! D22 D(11,10,12,13) 0.0054 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,14) -169.7454 calculate D2E/DX2 analytically ! ! D24 D(10,12,14,1) 59.6248 calculate D2E/DX2 analytically ! ! D25 D(10,12,14,15) -33.4658 calculate D2E/DX2 analytically ! ! D26 D(10,12,14,16) 170.2665 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,1) -109.9424 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 156.967 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.6993 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 -1.609715 -0.124698 -0.243702 2 1 0 -2.298654 -0.439195 0.530186 3 1 0 -1.660793 -0.715067 -1.150595 4 6 0 -1.110971 1.163662 -0.269008 5 1 0 -0.763381 1.603200 -1.196156 6 1 0 -1.398662 1.886225 0.484381 7 6 0 0.864561 1.185293 0.484980 8 1 0 0.441431 0.971401 1.461534 9 1 0 1.144374 2.222471 0.356412 10 6 0 1.427669 0.196280 -0.295095 11 1 0 2.157353 0.453600 -1.062381 12 6 0 0.918447 -1.119489 -0.269274 13 1 0 1.274834 -1.826900 -1.017564 14 6 0 -0.153255 -1.444692 0.536598 15 1 0 -0.309420 -0.968509 1.499564 16 1 0 -0.646011 -2.403728 0.447229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083328 1.818790 0.000000 4 C 1.381759 2.149059 2.146886 0.000000 5 H 2.146878 3.083618 2.486320 1.083336 0.000000 6 H 2.149060 2.493925 3.083598 1.082802 1.818761 7 C 2.892939 3.556253 3.558635 2.114638 2.377196 8 H 2.883828 3.219511 3.753230 2.332744 2.985642 9 H 3.668017 4.355353 4.332339 2.568815 2.536433 10 C 3.054730 3.869160 3.331821 2.716837 2.755365 11 H 3.898136 4.815532 3.993970 3.437378 3.141681 12 C 2.716960 3.384032 2.755497 3.054721 3.331771 13 H 3.437584 4.134135 3.141939 3.898187 3.993971 14 C 2.114836 2.369346 2.377319 2.893048 3.558699 15 H 2.332758 2.275284 2.985597 2.883831 3.753222 16 H 2.569065 2.568560 2.536613 3.668168 4.332432 6 7 8 9 10 6 H 0.000000 7 C 2.369280 0.000000 8 H 2.275450 1.085563 0.000000 9 H 2.568360 1.081926 1.811243 0.000000 10 C 3.384028 1.379766 2.158524 2.147130 0.000000 11 H 4.134021 2.144997 3.095587 2.483546 1.089669 12 C 3.869278 2.425659 2.755914 3.407524 1.411107 13 H 4.815675 3.391057 3.830271 4.278111 2.153736 14 C 3.556511 2.820537 2.654555 3.894148 2.425659 15 H 3.219712 2.654519 2.080498 3.688179 2.755905 16 H 4.355636 3.894140 3.688203 4.961396 3.407527 11 12 13 14 15 11 H 0.000000 12 C 2.153722 0.000000 13 H 2.445717 1.089670 0.000000 14 C 3.391040 1.379758 2.144980 0.000000 15 H 3.830264 2.158527 3.095582 1.085561 0.000000 16 H 4.278096 2.147133 2.483545 1.081919 1.811231 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 1.456226 0.691444 -0.254024 2 1 0 1.983500 1.247716 0.510823 3 1 0 1.292301 1.243674 -1.171505 4 6 0 1.456711 -0.690315 -0.254020 5 1 0 1.293200 -1.242646 -1.171522 6 1 0 1.984578 -1.246209 0.510701 7 6 0 -0.379007 -1.410384 0.509742 8 1 0 -0.063626 -1.040223 1.480290 9 1 0 -0.264933 -2.480768 0.400982 10 6 0 -1.259902 -0.706075 -0.285070 11 1 0 -1.845840 -1.223641 -1.044136 12 6 0 -1.260523 0.705031 -0.285096 13 1 0 -1.846980 1.222075 -1.044118 14 6 0 -0.380271 1.410153 0.509694 15 1 0 -0.064469 1.040275 1.480210 16 1 0 -0.267133 2.480627 0.400918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991144 3.8662182 2.4556470 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 144.0469590772 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\alkene+diene_TS_PM6_op3.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=895192. 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(RPM6) = 0.112860182856 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=5.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153924 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153881 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862499 0.000000 0.000000 0.000000 14 C 0.000000 4.268469 0.000000 0.000000 15 H 0.000000 0.000000 0.850792 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280329 2 H 0.137447 3 H 0.143861 4 C -0.280331 5 H 0.143858 6 H 0.137449 7 C -0.268419 8 H 0.149205 9 H 0.134658 10 C -0.153924 11 H 0.137504 12 C -0.153881 13 H 0.137501 14 C -0.268469 15 H 0.149208 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000976 7 C 0.015444 10 C -0.016420 12 C -0.016379 14 C 0.015401 APT charges: 1 1 C -0.303756 2 H 0.150696 3 H 0.135709 4 C -0.303772 5 H 0.135702 6 H 0.150705 7 C -0.219690 8 H 0.122223 9 H 0.154934 10 C -0.194442 11 H 0.154281 12 C -0.194303 13 H 0.154267 14 C -0.219789 15 H 0.122230 16 H 0.154930 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017350 4 C -0.017366 7 C 0.057467 10 C -0.040161 12 C -0.040036 14 C 0.057371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440469590772D+02 E-N=-2.461439163158D+02 KE=-2.102706018583D+01 Exact polarizability: 62.760 -0.002 67.157 6.716 0.004 33.558 Approx polarizability: 52.477 -0.001 60.151 7.644 0.004 24.971 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 --- -948.6610 -2.5469 -1.2588 -0.1660 -0.0062 2.3286 Low frequencies --- 4.3065 145.0783 200.5124 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5137476 4.9025625 3.6313744 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 -- -948.6610 145.0783 200.5124 Red. masses -- 6.8313 2.0456 4.7255 Frc consts -- 3.6222 0.0254 0.1119 IR Inten -- 15.7382 0.5783 2.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 -0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 2 1 -0.19 0.05 0.08 0.02 -0.28 0.37 0.09 0.09 0.12 3 1 -0.19 0.05 0.08 0.20 0.21 0.29 0.17 0.30 0.09 4 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 1 -0.19 -0.05 0.08 -0.20 0.21 -0.29 -0.17 0.30 -0.09 6 1 -0.19 -0.05 0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 7 6 -0.33 -0.09 0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 8 1 0.25 0.07 -0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 9 1 -0.10 -0.06 0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 10 6 0.03 -0.11 0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 11 1 0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 12 6 0.03 0.11 0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 13 1 0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 14 6 -0.33 0.09 0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 15 1 0.25 -0.07 -0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 16 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3192 355.0637 406.8664 Red. masses -- 2.6565 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 -0.02 2 1 0.03 -0.01 0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 3 1 0.20 0.00 0.06 0.09 0.01 0.01 0.18 0.06 -0.01 4 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 0.02 5 1 0.20 0.00 0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 6 1 0.03 0.01 0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 7 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 8 1 0.13 -0.22 -0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 9 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 10 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 11 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 12 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 13 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 14 6 0.03 0.07 -0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 15 1 0.12 0.22 -0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 16 1 0.03 0.06 -0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4611 592.4229 662.0166 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5585 3.2332 5.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 3 1 0.29 0.05 -0.11 0.04 0.01 0.00 0.47 0.08 -0.08 4 6 -0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.29 0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 6 1 -0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 7 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 0.01 0.01 0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 9 1 0.09 -0.02 -0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 10 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 0.02 11 1 -0.25 -0.07 0.22 0.22 0.05 0.08 0.03 0.00 -0.01 12 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 13 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 14 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 15 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 16 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 11 12 A A A Frequencies -- 712.9403 796.7866 863.1648 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7754 0.0022 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 2 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 3 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 4 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 5 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 6 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 7 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 8 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 9 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 10 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 11 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 12 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 13 1 -0.28 0.02 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 14 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 15 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 16 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9817 924.2089 927.0435 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8916 26.7838 0.8790 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.05 2 1 0.21 -0.03 -0.10 0.07 0.02 -0.05 -0.45 0.02 0.25 3 1 0.24 0.01 -0.07 0.10 -0.02 -0.03 0.46 -0.02 -0.13 4 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 0.05 5 1 0.23 -0.01 -0.07 0.09 0.02 -0.03 -0.46 -0.02 0.13 6 1 0.21 0.03 -0.10 0.07 -0.02 -0.05 0.45 0.02 -0.25 7 6 -0.03 0.01 0.05 0.01 0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 0.21 0.27 -0.11 -0.05 0.04 -0.01 -0.02 9 1 -0.32 -0.02 -0.06 -0.45 -0.03 0.03 -0.01 0.00 -0.02 10 6 0.01 0.04 -0.04 -0.04 0.02 0.04 -0.01 0.00 -0.01 11 1 -0.20 -0.06 0.19 0.34 0.02 -0.27 0.00 0.02 -0.03 12 6 0.01 -0.04 -0.04 -0.04 -0.02 0.04 0.01 0.00 0.01 13 1 -0.20 0.06 0.19 0.34 -0.02 -0.27 0.00 0.02 0.03 14 6 -0.03 -0.01 0.05 0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 0.21 0.27 0.11 -0.05 -0.04 -0.01 0.02 16 1 -0.32 0.02 -0.06 -0.45 0.03 0.03 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6959 973.5375 1035.6224 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4546 2.0758 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.01 0.00 0.00 -0.04 0.00 0.02 2 1 -0.21 0.02 0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 3 1 -0.20 0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 4 6 -0.02 0.03 0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 5 1 -0.21 -0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 6 1 -0.21 -0.02 0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 7 6 -0.01 0.10 0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 8 1 0.31 -0.23 0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 9 1 -0.04 0.11 -0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 10 6 0.04 0.02 -0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 11 1 -0.10 -0.11 0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 12 6 0.04 -0.02 -0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 13 1 -0.10 0.11 0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 14 6 -0.01 -0.10 0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 15 1 0.31 0.23 0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 16 1 -0.04 -0.11 -0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8422 1092.3007 1092.6840 Red. masses -- 1.4826 1.2139 1.3309 Frc consts -- 0.9591 0.8533 0.9362 IR Inten -- 10.1487 110.9314 2.5402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.05 -0.01 -0.02 0.08 -0.01 -0.02 2 1 0.13 -0.02 -0.08 -0.32 0.08 0.17 -0.24 0.09 0.12 3 1 0.20 -0.04 -0.05 -0.39 0.08 0.11 -0.32 0.00 0.06 4 6 0.03 0.00 -0.01 0.04 0.01 -0.02 -0.09 -0.01 0.02 5 1 -0.20 -0.04 0.05 -0.34 -0.08 0.10 0.37 0.02 -0.08 6 1 -0.13 -0.02 0.08 -0.29 -0.07 0.15 0.29 0.10 -0.14 7 6 0.01 -0.10 -0.04 0.05 0.02 -0.05 -0.07 -0.03 0.04 8 1 -0.15 0.31 -0.10 -0.31 -0.04 0.10 0.35 0.14 -0.16 9 1 0.39 -0.05 0.28 -0.23 -0.04 0.14 0.34 0.03 -0.11 10 6 0.01 0.06 0.07 0.00 0.02 0.02 0.01 0.02 -0.01 11 1 0.04 0.20 -0.06 0.00 0.06 -0.01 0.00 0.07 -0.04 12 6 -0.01 0.06 -0.07 0.00 -0.01 0.03 -0.01 0.02 0.00 13 1 -0.04 0.20 0.06 0.00 -0.05 0.00 0.00 0.08 0.04 14 6 -0.01 -0.10 0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.03 15 1 0.15 0.31 0.10 -0.35 0.06 0.12 -0.30 0.13 0.14 16 1 -0.39 -0.05 -0.28 -0.27 0.04 0.16 -0.30 0.03 0.08 22 23 24 A A A Frequencies -- 1132.4229 1176.4468 1247.8558 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3245 3.2348 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 3 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 6 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 7 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 8 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 9 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 10 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 11 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 12 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 13 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 14 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 15 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 16 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0839 1306.1359 1324.1665 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1909 0.3237 23.8812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 -0.07 0.39 -0.29 3 1 0.02 0.01 0.00 0.11 0.44 0.22 0.15 0.41 0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 0.22 -0.15 0.41 -0.26 6 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 0.07 0.39 0.28 7 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 0.01 0.02 -0.01 9 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 10 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 -0.01 0.02 0.01 16 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2367 1388.7140 1443.9859 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6759 15.5372 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 2 1 0.00 0.00 -0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 3 1 0.00 0.02 0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 4 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 5 1 0.00 0.02 -0.01 0.08 -0.03 0.02 -0.30 0.05 -0.12 6 1 0.00 0.00 0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 7 6 -0.03 0.02 -0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 8 1 0.15 -0.44 0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 9 1 0.26 0.01 0.42 0.25 0.06 0.41 0.24 -0.02 0.05 10 6 -0.02 0.03 -0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 11 1 0.06 -0.17 0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 12 6 0.02 0.03 0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 13 1 -0.06 -0.17 -0.05 0.15 0.18 0.18 0.09 0.03 -0.01 14 6 0.03 0.02 0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 15 1 -0.15 -0.44 -0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 16 1 -0.26 0.00 -0.42 0.25 -0.06 0.41 0.24 0.02 0.05 31 32 33 A A A Frequencies -- 1605.9130 1609.7458 2704.6665 Red. masses -- 8.9515 7.0485 1.0872 Frc consts -- 13.6015 10.7612 4.6858 IR Inten -- 1.6016 0.1671 0.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 2 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 3 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 4 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 5 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 6 1 0.11 0.00 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 7 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 8 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 9 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 10 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 11 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 12 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 13 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 14 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 15 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 16 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.6945 2711.7337 2735.7922 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4474 10.0148 86.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 2 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 0.24 0.29 0.34 3 1 0.00 0.02 -0.02 0.01 -0.07 0.10 0.06 -0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 5 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 0.06 0.27 0.39 6 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 0.24 -0.29 0.34 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.18 0.16 0.53 -0.16 -0.16 -0.49 0.01 0.01 0.03 9 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 -0.01 0.06 0.00 10 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 12 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 -0.02 0.02 -0.02 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.18 -0.16 0.53 0.17 -0.16 0.49 0.01 -0.01 0.03 16 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0787 2758.4300 2762.5881 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8788 90.7548 28.1638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 3 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 6 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 7 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 8 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 9 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 10 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 12 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 15 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 16 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7489 2771.6664 2774.1283 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1022 24.7538 140.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 2 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 3 1 0.03 -0.10 0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 4 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 0.03 0.10 0.16 0.04 0.12 0.20 0.07 0.22 0.37 6 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 7 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 8 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 9 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 10 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 12 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 15 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 16 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 410.25103 466.79756 734.93510 X 0.99964 -0.00019 0.02685 Y 0.00019 1.00000 0.00001 Z -0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39911 3.86622 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09358 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.49 391.81 510.86 585.39 (Kelvin) 672.57 852.36 952.49 1025.76 1146.40 1241.90 1291.99 1329.73 1333.81 1373.59 1400.70 1490.03 1507.61 1571.58 1572.13 1629.30 1692.64 1795.38 1867.65 1879.24 1905.18 1911.03 1998.05 2077.57 2310.55 2316.06 3891.41 3897.20 3901.58 3936.19 3959.62 3968.76 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129052D-45 -45.889236 -105.663872 Total V=0 0.357025D+14 13.552698 31.206241 Vib (Bot) 0.328781D-58 -58.483094 -134.662300 Vib (Bot) 1 0.139961D+01 0.146006 0.336191 Vib (Bot) 2 0.994234D+00 -0.002511 -0.005782 Vib (Bot) 3 0.708846D+00 -0.149448 -0.344117 Vib (Bot) 4 0.517908D+00 -0.285747 -0.657958 Vib (Bot) 5 0.435858D+00 -0.360655 -0.830438 Vib (Bot) 6 0.361601D+00 -0.441770 -1.017213 Vib (Bot) 7 0.254011D+00 -0.595147 -1.370376 Vib (V=0) 0.909580D+01 0.958841 2.207813 Vib (V=0) 1 0.198624D+01 0.298031 0.686242 Vib (V=0) 2 0.161288D+01 0.207602 0.478021 Vib (V=0) 3 0.136745D+01 0.135910 0.312945 Vib (V=0) 4 0.121988D+01 0.086317 0.198753 Vib (V=0) 5 0.116330D+01 0.065693 0.151264 Vib (V=0) 6 0.111705D+01 0.048074 0.110695 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128060 11.807795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003762 0.000005923 0.000000214 2 1 -0.000000736 -0.000000366 -0.000002884 3 1 -0.000000843 0.000000300 0.000001289 4 6 -0.000011933 0.000000081 -0.000008095 5 1 -0.000003265 -0.000000619 -0.000000896 6 1 0.000003942 -0.000002778 0.000001770 7 6 0.000004424 -0.000001746 0.000006691 8 1 0.000001685 -0.000000394 -0.000000060 9 1 -0.000002350 -0.000001026 -0.000001905 10 6 0.000000872 0.000003858 -0.000002357 11 1 0.000001082 -0.000000265 0.000000633 12 6 -0.000000557 -0.000008459 0.000005092 13 1 0.000000022 0.000001966 -0.000002631 14 6 0.000004500 0.000002368 0.000007629 15 1 0.000002531 -0.000001558 0.000000022 16 1 -0.000003135 0.000002716 -0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011933 RMS 0.000003678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019308 RMS 0.000005054 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 --- -0.43069 0.00306 0.01096 0.01112 0.01796 Eigenvalues --- 0.02013 0.02663 0.02919 0.03337 0.03571 Eigenvalues --- 0.04012 0.04124 0.04225 0.04964 0.05823 Eigenvalues --- 0.07335 0.07603 0.08611 0.09279 0.10522 Eigenvalues --- 0.11051 0.11278 0.11529 0.12839 0.14569 Eigenvalues --- 0.22763 0.24311 0.25896 0.25983 0.26373 Eigenvalues --- 0.26601 0.26969 0.27405 0.27521 0.27833 Eigenvalues --- 0.28858 0.29567 0.42544 0.57637 0.64852 Eigenvalues --- 0.76652 0.94443 Eigenvectors required to have negative eigenvalues: R4 R3 R9 R11 A19 1 0.47239 -0.30742 -0.26641 0.25723 0.24044 A17 A21 D24 D17 R13 1 0.21666 -0.20826 0.20650 -0.19672 -0.16714 Angle between quadratic step and forces= 75.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61115 -0.00001 0.00000 0.00000 0.00000 2.61114 R4 3.99646 0.00001 0.00000 -0.00020 -0.00020 3.99626 R5 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R9 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A1 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 A2 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A3 1.56399 -0.00001 0.00000 0.00002 0.00002 1.56401 A4 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A5 1.57200 -0.00001 0.00000 0.00009 0.00009 1.57209 A6 1.91787 0.00002 0.00000 0.00003 0.00003 1.91790 A7 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A8 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A9 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A12 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A13 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A14 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A15 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A16 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A17 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A18 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A19 1.74397 0.00001 0.00000 0.00003 0.00003 1.74401 A20 1.52522 0.00000 0.00000 0.00016 0.00016 1.52537 A21 1.78148 -0.00002 0.00000 -0.00014 -0.00014 1.78134 A22 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A23 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A24 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 D1 -2.71442 0.00001 0.00000 0.00013 0.00013 -2.71429 D2 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D4 2.71419 0.00000 0.00000 0.00010 0.00010 2.71429 D5 1.78838 0.00000 0.00000 0.00009 0.00009 1.78847 D6 -1.78064 0.00000 0.00000 0.00021 0.00021 -1.78043 D7 -3.05436 0.00000 0.00000 -0.00009 -0.00009 -3.05445 D8 -0.92846 0.00000 0.00000 -0.00008 -0.00008 -0.92854 D9 1.04973 0.00000 0.00000 -0.00003 -0.00003 1.04971 D10 1.23554 0.00000 0.00000 -0.00005 -0.00005 1.23549 D11 -2.92174 0.00000 0.00000 -0.00004 -0.00004 -2.92179 D12 -0.94355 0.00000 0.00000 0.00001 0.00001 -0.94354 D13 -0.90875 0.00000 0.00000 -0.00008 -0.00008 -0.90882 D14 1.21715 0.00000 0.00000 -0.00007 -0.00007 1.21709 D15 -3.08784 0.00000 0.00000 -0.00001 -0.00001 -3.08785 D16 -2.73957 0.00000 0.00000 0.00004 0.00004 -2.73953 D17 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D18 -0.01231 0.00000 0.00000 0.00012 0.00012 -0.01219 D19 -2.97170 0.00000 0.00000 0.00010 0.00010 -2.97159 D20 2.96269 0.00001 0.00000 -0.00008 -0.00008 2.96261 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D23 -2.96262 0.00000 0.00000 0.00000 0.00000 -2.96261 D24 1.04065 0.00001 0.00000 0.00004 0.00004 1.04069 D25 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D26 2.97171 0.00000 0.00000 -0.00012 -0.00012 2.97159 D27 -1.91886 0.00001 0.00000 0.00014 0.00014 -1.91871 D28 2.73959 0.00000 0.00000 -0.00006 -0.00006 2.73953 D29 0.01221 0.00000 0.00000 -0.00002 -0.00002 0.01219 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.173621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2067 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9015 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.61 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6511 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.069 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8858 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6497 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9011 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2028 -DE/DX = 0.0 ! ! A10 A(8,7,9) 113.3652 -DE/DX = 0.0 ! ! A11 A(8,7,10) 121.7652 -DE/DX = 0.0 ! ! A12 A(9,7,10) 120.9585 -DE/DX = 0.0 ! ! A13 A(7,10,11) 120.1407 -DE/DX = 0.0 ! ! A14 A(7,10,12) 120.7136 -DE/DX = 0.0 ! ! A15 A(11,10,12) 118.3415 -DE/DX = 0.0 ! ! A16 A(10,12,13) 118.3428 -DE/DX = 0.0 ! ! A17 A(10,12,14) 120.7142 -DE/DX = 0.0 ! ! A18 A(13,12,14) 120.1398 -DE/DX = 0.0 ! ! A19 A(1,14,12) 99.9224 -DE/DX = 0.0 ! ! A20 A(1,14,15) 87.3885 -DE/DX = 0.0 ! ! A21 A(1,14,16) 102.0714 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7664 -DE/DX = 0.0 ! ! A23 A(12,14,16) 120.9601 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.3649 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5249 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0148 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0017 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 155.5119 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 102.4666 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -102.0233 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -175.0017 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -53.1967 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 60.1453 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 70.7915 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -167.4036 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -54.0615 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -52.0673 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 69.7376 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -176.9203 -DE/DX = 0.0 ! ! D16 D(8,7,10,11) -156.9658 -DE/DX = 0.0 ! ! D17 D(8,7,10,12) 33.4737 -DE/DX = 0.0 ! ! D18 D(9,7,10,11) -0.7053 -DE/DX = 0.0 ! ! D19 D(9,7,10,12) -170.2658 -DE/DX = 0.0 ! ! D20 D(7,10,12,13) 169.7498 -DE/DX = 0.0 ! ! D21 D(7,10,12,14) -0.001 -DE/DX = 0.0 ! ! D22 D(11,10,12,13) 0.0054 -DE/DX = 0.0 ! ! D23 D(11,10,12,14) -169.7454 -DE/DX = 0.0 ! ! D24 D(10,12,14,1) 59.6248 -DE/DX = 0.0 ! ! D25 D(10,12,14,15) -33.4658 -DE/DX = 0.0 ! ! D26 D(10,12,14,16) 170.2665 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) -109.9424 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 156.967 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.6993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|ZL8215|27-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.60971543,-0.1246978241,-0.2437018906|H,-2.29 86535862,-0.4391953573,0.5301863355|H,-1.660792849,-0.7150667578,-1.15 05953282|C,-1.1109708804,1.1636617231,-0.2690083342|H,-0.7633806349,1. 6032003051,-1.1961562611|H,-1.3986621642,1.8862249049,0.4843813018|C,0 .8645612898,1.1852926819,0.484980094|H,0.4414308476,0.9714007749,1.461 5343196|H,1.1443741295,2.2224706073,0.3564120175|C,1.4276693493,0.1962 800136,-0.2950952455|H,2.1573526763,0.4536001718,-1.0623814128|C,0.918 447493,-1.1194892958,-0.2692736163|H,1.2748344738,-1.8269004281,-1.017 563589|C,-0.1532545937,-1.4446915099,0.5365979399|H,-0.3094197454,-0.9 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 14:41:17 2017.