Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transi tion State Diels-Alder.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 0.41544 1.42963 0.51633 H 0.02546 1.03332 1.44794 H 0.29627 2.50106 0.42437 C 1.24788 0.72842 -0.29366 H 1.81469 1.22627 -1.08064 C 1.25799 -0.71177 -0.29399 C 0.43567 -1.42546 0.51527 H 0.33152 -2.49828 0.42191 H 1.83295 -1.20111 -1.08049 H 0.03836 -1.03557 1.44638 C -1.49616 -0.68729 -0.25261 C -1.50454 0.66886 -0.25323 H -1.27302 -1.25894 -1.14486 H -1.94918 -1.26541 0.54265 H -1.96654 1.24225 0.54032 H -1.28822 1.24207 -1.14625 Add virtual bond connecting atoms C11 and C7 Dist= 4.17D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H2 Dist= 4.38D+00. Add virtual bond connecting atoms H14 and H10 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3567 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2039 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.3168 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4402 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3566 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.206 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3157 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.1954 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3562 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2741 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9839 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9141 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 102.4861 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 98.4902 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9283 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.4175 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.9259 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.4437 calculate D2E/DX2 analytically ! ! A10 A(4,6,9) 116.9167 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 120.9227 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 121.9062 calculate D2E/DX2 analytically ! ! A13 A(6,7,10) 123.0192 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 98.4612 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 113.2784 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 102.5609 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 86.5955 calculate D2E/DX2 analytically ! ! A18 A(7,11,12) 109.8879 calculate D2E/DX2 analytically ! ! A19 A(7,11,13) 85.9701 calculate D2E/DX2 analytically ! ! A20 A(7,11,14) 86.1045 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 98.9064 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 112.8658 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 121.9226 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.1256 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.18 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 109.8549 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 86.1582 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 86.0559 calculate D2E/DX2 analytically ! ! A29 A(2,12,11) 98.7945 calculate D2E/DX2 analytically ! ! A30 A(2,12,15) 70.1399 calculate D2E/DX2 analytically ! ! A31 A(2,12,16) 112.9734 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 122.1378 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 121.899 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.1635 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.6212 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 25.4574 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.0586 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.98 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 109.4589 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -60.4626 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,11) 177.6603 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,15) -59.4788 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,16) 55.0952 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,11) 52.1739 calculate D2E/DX2 analytically ! ! D11 D(4,1,12,15) 175.0349 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,16) -70.3911 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 0.008 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) 170.39 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -170.2991 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,9) 0.0829 calculate D2E/DX2 analytically ! ! D17 D(4,6,7,8) 170.9385 calculate D2E/DX2 analytically ! ! D18 D(4,6,7,10) -25.358 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,11) 60.3522 calculate D2E/DX2 analytically ! ! D20 D(9,6,7,8) 0.9394 calculate D2E/DX2 analytically ! ! D21 D(9,6,7,10) 164.6429 calculate D2E/DX2 analytically ! ! D22 D(9,6,7,11) -109.6469 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,14) 117.8206 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) -77.2092 calculate D2E/DX2 analytically ! ! D25 D(6,7,11,12) -52.0003 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,13) 70.562 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,14) -174.8325 calculate D2E/DX2 analytically ! ! D28 D(8,7,11,12) -177.4926 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,13) -54.9303 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,14) 59.6752 calculate D2E/DX2 analytically ! ! D31 D(7,10,11,14) 122.6457 calculate D2E/DX2 analytically ! ! D32 D(7,11,12,1) -0.087 calculate D2E/DX2 analytically ! ! D33 D(7,11,12,2) -26.2783 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,15) -98.2926 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,16) 97.8809 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,1) 26.1471 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,2) -0.0442 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -72.0584 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 124.1151 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,1) -97.9798 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,2) -124.1712 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 163.8146 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) -0.0119 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,1) 98.0678 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,2) 71.8764 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -0.1378 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -163.9643 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415442 1.429630 0.516330 2 1 0 0.025461 1.033317 1.447944 3 1 0 0.296273 2.501057 0.424373 4 6 0 1.247878 0.728422 -0.293659 5 1 0 1.814689 1.226267 -1.080641 6 6 0 1.257992 -0.711771 -0.293994 7 6 0 0.435666 -1.425457 0.515269 8 1 0 0.331522 -2.498281 0.421914 9 1 0 1.832954 -1.201105 -1.080491 10 1 0 0.038364 -1.035565 1.446379 11 6 0 -1.496156 -0.687292 -0.252609 12 6 0 -1.504538 0.668857 -0.253227 13 1 0 -1.273024 -1.258940 -1.144858 14 1 0 -1.949183 -1.265409 0.542647 15 1 0 -1.966542 1.242251 0.540316 16 1 0 -1.288224 1.242071 -1.146247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084921 0.000000 3 H 1.081949 1.809778 0.000000 4 C 1.356733 2.149522 2.136202 0.000000 5 H 2.132971 3.103596 2.489125 1.090167 0.000000 6 C 2.439695 2.756594 3.429755 1.440229 2.164421 7 C 2.855159 2.661526 3.930039 2.439928 3.388255 8 H 3.929942 3.690338 4.999463 3.429776 4.281321 9 H 3.388207 3.827879 4.281589 2.164369 2.427441 10 H 2.661647 2.068923 3.690353 2.757228 3.828452 11 C 2.954121 2.857918 3.719768 3.087985 3.912677 12 C 2.203932 2.316832 2.656881 2.753357 3.465918 13 H 3.583137 3.696367 4.366092 3.321008 3.964133 14 H 3.585440 3.162740 4.386608 3.859530 4.796900 15 H 2.389463 2.198981 2.591981 3.360362 4.114057 16 H 2.387848 2.915334 2.561742 2.724437 3.103647 6 7 8 9 10 6 C 0.000000 7 C 1.356641 0.000000 8 H 2.135998 1.081902 0.000000 9 H 1.090232 2.132885 2.488812 0.000000 10 H 2.149705 1.084818 1.809698 3.103712 0.000000 11 C 2.754568 2.206006 2.659900 3.468770 2.315730 12 C 3.088587 2.956540 3.722592 3.914074 2.859067 13 H 2.725694 2.388173 2.562286 3.107183 2.912755 14 H 3.360425 2.390370 2.595412 4.116221 2.195428 15 H 3.861592 3.589972 4.391662 4.799289 3.166867 16 H 3.320700 3.584430 4.367258 3.964238 3.697184 11 12 13 14 15 11 C 0.000000 12 C 1.356175 0.000000 13 H 1.082902 2.136587 0.000000 14 H 1.082536 2.138343 1.817940 0.000000 15 H 2.138488 1.082561 3.094630 2.507721 0.000000 16 H 2.136414 1.082982 2.501058 3.094622 1.817859 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 0.415441 1.429630 0.516330 2 1 0 0.025460 1.033317 1.447944 3 1 0 0.296271 2.501057 0.424373 4 6 0 1.247877 0.728423 -0.293659 5 1 0 1.814688 1.226269 -1.080641 6 6 0 1.257993 -0.711770 -0.293994 7 6 0 0.435667 -1.425457 0.515269 8 1 0 0.331524 -2.498281 0.421914 9 1 0 1.832955 -1.201103 -1.080491 10 1 0 0.038365 -1.035565 1.446379 11 6 0 -1.496155 -0.687293 -0.252609 12 6 0 -1.504538 0.668856 -0.253227 13 1 0 -1.273023 -1.258941 -1.144858 14 1 0 -1.949182 -1.265411 0.542647 15 1 0 -1.966543 1.242249 0.540316 16 1 0 -1.288225 1.242070 -1.146247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374146 3.7687378 2.4014134 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 143.6242970450 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108302112121 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=3.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.40D-04 Max=4.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.52D-05 Max=6.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.73D-07 Max=3.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.22D-08 Max=8.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.50D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=9.41D-09 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 -- -1.05874 -0.95785 -0.93341 -0.80524 -0.75243 Alpha occ. eigenvalues -- -0.66038 -0.62072 -0.58878 -0.53675 -0.51510 Alpha occ. eigenvalues -- -0.50758 -0.46084 -0.45526 -0.43930 -0.42898 Alpha occ. eigenvalues -- -0.33546 -0.33345 Alpha virt. eigenvalues -- 0.01645 0.03809 0.09248 0.17672 0.19505 Alpha virt. eigenvalues -- 0.20993 0.21530 0.21695 0.21985 0.22179 Alpha virt. eigenvalues -- 0.22884 0.23608 0.23716 0.23875 0.24636 Alpha virt. eigenvalues -- 0.24637 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282286 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847215 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141947 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862940 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141486 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287752 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287588 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.854474 0.000000 0.000000 0.000000 14 H 0.000000 0.861575 0.000000 0.000000 15 H 0.000000 0.000000 0.861535 0.000000 16 H 0.000000 0.000000 0.000000 0.854520 Mulliken charges: 1 1 C -0.282286 2 H 0.152785 3 H 0.138104 4 C -0.141947 5 H 0.137060 6 C -0.141486 7 C -0.282793 8 H 0.138142 9 H 0.137016 10 H 0.152848 11 C -0.287752 12 C -0.287588 13 H 0.145526 14 H 0.138425 15 H 0.138465 16 H 0.145480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008603 4 C -0.004887 6 C -0.004469 7 C 0.008197 11 C -0.003800 12 C -0.003643 APT charges: 1 1 C -0.282286 2 H 0.152785 3 H 0.138104 4 C -0.141947 5 H 0.137060 6 C -0.141486 7 C -0.282793 8 H 0.138142 9 H 0.137016 10 H 0.152848 11 C -0.287752 12 C -0.287588 13 H 0.145526 14 H 0.138425 15 H 0.138465 16 H 0.145480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008603 4 C -0.004887 6 C -0.004469 7 C 0.008197 11 C -0.003800 12 C -0.003643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3160 Y= -0.0006 Z= 0.1313 Tot= 0.3422 N-N= 1.436242970450D+02 E-N=-2.452271268344D+02 KE=-2.102430313648D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.596 -0.099 56.861 -12.572 -0.096 25.989 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 0.017897493 0.007128726 0.007171887 2 1 -0.000028202 -0.000000691 0.000014324 3 1 -0.000001716 -0.000013125 -0.000001159 4 6 -0.000059253 0.000031290 -0.000014631 5 1 0.000029800 -0.000006230 0.000014025 6 6 0.000073016 -0.000046998 -0.000014451 7 6 0.017879850 -0.006854683 0.007069713 8 1 -0.000001768 -0.000004803 0.000017930 9 1 -0.000012694 0.000011612 0.000001830 10 1 0.000019488 0.000010408 0.000059777 11 6 -0.017956035 0.006858593 -0.007061235 12 6 -0.017908459 -0.007099774 -0.007164669 13 1 0.000002193 -0.000013297 -0.000012456 14 1 0.000015929 -0.000005784 -0.000054300 15 1 0.000079049 -0.000010800 -0.000013902 16 1 -0.000028692 0.000015555 -0.000012682 ------------------------------------------------------------------- Cartesian Forces: Max 0.017956035 RMS 0.005917902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016753238 RMS 0.002552689 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01657 0.00168 0.00609 0.00850 0.01034 Eigenvalues --- 0.01176 0.01315 0.01497 0.01616 0.01872 Eigenvalues --- 0.02109 0.02309 0.02541 0.02650 0.03097 Eigenvalues --- 0.03403 0.04015 0.04272 0.04508 0.05443 Eigenvalues --- 0.05854 0.06009 0.06618 0.08075 0.09149 Eigenvalues --- 0.10756 0.10973 0.12144 0.21815 0.22681 Eigenvalues --- 0.25033 0.26080 0.26439 0.27080 0.27239 Eigenvalues --- 0.27336 0.27686 0.27913 0.40334 0.60441 Eigenvalues --- 0.61882 0.69592 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 0.52483 0.49086 -0.24689 0.21876 -0.19361 D47 D42 D21 A17 D23 1 -0.18295 0.17890 0.16973 0.15734 -0.13770 RFO step: Lambda0=1.412760881D-02 Lambda=-3.91877645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02603923 RMS(Int)= 0.00146434 Iteration 2 RMS(Cart)= 0.00113572 RMS(Int)= 0.00086218 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00086218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 -0.00077 0.00000 -0.00001 0.00044 2.05064 R2 2.04459 -0.00001 0.00000 0.00128 0.00128 2.04586 R3 2.56385 0.00046 0.00000 0.02329 0.02343 2.58728 R4 4.16483 0.01675 0.00000 -0.15266 -0.15257 4.01226 R5 4.37818 0.00347 0.00000 -0.00534 -0.00561 4.37257 R6 2.06012 0.00000 0.00000 -0.00107 -0.00107 2.05905 R7 2.72164 0.00114 0.00000 -0.03185 -0.03163 2.69001 R8 2.56368 0.00073 0.00000 0.02354 0.02363 2.58731 R9 2.06024 -0.00001 0.00000 -0.00111 -0.00111 2.05913 R10 2.04450 0.00000 0.00000 0.00126 0.00126 2.04576 R11 2.05001 0.00002 0.00000 0.00010 0.00071 2.05072 R12 4.16875 0.01502 0.00000 -0.15662 -0.15697 4.01178 R13 4.37610 0.00373 0.00000 -0.01056 -0.01061 4.36549 R14 4.14876 0.00192 0.00000 0.07235 0.07222 4.22098 R15 2.56280 -0.00110 0.00000 0.02729 0.02708 2.58987 R16 2.04639 0.00002 0.00000 0.00124 0.00124 2.04763 R17 2.04570 -0.00125 0.00000 -0.00005 0.00006 2.04576 R18 2.04574 -0.00005 0.00000 0.00061 0.00061 2.04635 R19 2.04654 0.00001 0.00000 0.00105 0.00105 2.04759 A1 1.97701 -0.00024 0.00000 -0.00170 -0.00354 1.97347 A2 2.14647 0.00091 0.00000 -0.00896 -0.01100 2.13547 A3 2.12780 -0.00003 0.00000 -0.01215 -0.01253 2.11527 A4 1.78872 -0.00036 0.00000 -0.01444 -0.01455 1.77417 A5 1.71898 0.00330 0.00000 0.03222 0.03249 1.75147 A6 2.11060 0.00001 0.00000 -0.00748 -0.00734 2.10325 A7 2.11914 -0.00003 0.00000 -0.01295 -0.01348 2.10566 A8 2.04074 0.00010 0.00000 0.01675 0.01689 2.05763 A9 2.11959 0.00021 0.00000 -0.01300 -0.01358 2.10601 A10 2.04058 -0.00002 0.00000 0.01676 0.01691 2.05749 A11 2.11050 -0.00010 0.00000 -0.00747 -0.00730 2.10320 A12 2.12766 -0.00023 0.00000 -0.01334 -0.01378 2.11388 A13 2.14709 0.00041 0.00000 -0.01042 -0.01351 2.13358 A14 1.71847 0.00319 0.00000 0.03401 0.03434 1.75281 A15 1.97708 0.00019 0.00000 0.00033 -0.00075 1.97633 A16 1.79003 -0.00002 0.00000 -0.01230 -0.01253 1.77750 A17 1.51138 0.00496 0.00000 -0.06350 -0.06312 1.44826 A18 1.91791 -0.00049 0.00000 0.00265 0.00248 1.92039 A19 1.50046 0.00073 0.00000 0.06187 0.06282 1.56328 A20 1.50281 -0.00099 0.00000 0.04509 0.04523 1.54804 A21 1.72624 0.00041 0.00000 -0.00046 0.00031 1.72655 A22 1.96988 -0.00013 0.00000 0.06692 0.06682 2.03670 A23 2.12795 -0.00074 0.00000 -0.01705 -0.01916 2.10879 A24 2.13149 0.00121 0.00000 -0.01153 -0.01242 2.11907 A25 1.99282 -0.00029 0.00000 0.00021 -0.00349 1.98933 A26 1.91733 -0.00144 0.00000 0.00083 0.00045 1.91778 A27 1.50374 0.00023 0.00000 0.04756 0.04812 1.55187 A28 1.50196 0.00102 0.00000 0.06515 0.06620 1.56816 A29 1.72429 -0.00009 0.00000 -0.00315 -0.00207 1.72222 A30 1.22417 0.00034 0.00000 0.04395 0.04380 1.26797 A31 1.97176 -0.00013 0.00000 0.06979 0.06961 2.04137 A32 2.13171 0.00077 0.00000 -0.01278 -0.01424 2.11746 A33 2.12754 -0.00067 0.00000 -0.01700 -0.01918 2.10836 A34 1.99253 -0.00002 0.00000 0.00022 -0.00336 1.98917 D1 -2.87318 -0.00266 0.00000 0.09716 0.09713 -2.77606 D2 0.44431 -0.00321 0.00000 0.12069 0.12031 0.56463 D3 -0.01848 0.00011 0.00000 -0.00356 -0.00337 -0.02184 D4 -2.98416 -0.00043 0.00000 0.01998 0.01982 -2.96435 D5 1.91042 0.00202 0.00000 -0.00303 -0.00322 1.90720 D6 -1.05527 0.00148 0.00000 0.02050 0.01997 -1.03530 D7 3.10076 -0.00052 0.00000 -0.00800 -0.00846 3.09230 D8 -1.03810 0.00018 0.00000 -0.00321 -0.00436 -1.04246 D9 0.96159 0.00002 0.00000 -0.01492 -0.01475 0.94684 D10 0.91061 -0.00161 0.00000 -0.00214 -0.00207 0.90854 D11 3.05494 -0.00091 0.00000 0.00264 0.00203 3.05697 D12 -1.22856 -0.00107 0.00000 -0.00907 -0.00835 -1.23691 D13 0.00014 -0.00007 0.00000 0.00140 0.00141 0.00155 D14 2.97387 0.00051 0.00000 -0.02383 -0.02386 2.95000 D15 -2.97228 -0.00058 0.00000 0.02623 0.02625 -2.94603 D16 0.00145 -0.00001 0.00000 0.00100 0.00097 0.00242 D17 2.98344 0.00094 0.00000 -0.01865 -0.01869 2.96475 D18 -0.44258 0.00261 0.00000 -0.12276 -0.12235 -0.56493 D19 1.05334 -0.00125 0.00000 -0.02266 -0.02214 1.03120 D20 0.01640 0.00033 0.00000 0.00531 0.00496 0.02136 D21 2.87356 0.00200 0.00000 -0.09879 -0.09870 2.77486 D22 -1.91370 -0.00185 0.00000 0.00130 0.00151 -1.91219 D23 2.05636 -0.00012 0.00000 0.08137 0.08102 2.13737 D24 -1.34756 0.00136 0.00000 -0.01652 -0.01697 -1.36453 D25 -0.90758 0.00141 0.00000 0.00736 0.00708 -0.90049 D26 1.23154 0.00084 0.00000 0.01322 0.01239 1.24393 D27 -3.05140 0.00057 0.00000 0.00190 0.00179 -3.04961 D28 -3.09783 0.00046 0.00000 0.01305 0.01335 -3.08448 D29 -0.95871 -0.00012 0.00000 0.01891 0.01865 -0.94006 D30 1.04153 -0.00039 0.00000 0.00760 0.00805 1.04958 D31 2.14057 0.00015 0.00000 0.01138 0.01308 2.15365 D32 -0.00152 0.00020 0.00000 -0.00281 -0.00276 -0.00428 D33 -0.45864 0.00087 0.00000 -0.00723 -0.00673 -0.46537 D34 -1.71553 0.00055 0.00000 -0.05777 -0.05732 -1.77285 D35 1.70834 0.00021 0.00000 0.07226 0.07210 1.78045 D36 0.45635 -0.00033 0.00000 0.00303 0.00248 0.45883 D37 -0.00077 0.00034 0.00000 -0.00139 -0.00149 -0.00226 D38 -1.25766 0.00002 0.00000 -0.05192 -0.05208 -1.30974 D39 2.16622 -0.00032 0.00000 0.07811 0.07735 2.24356 D40 -1.71007 -0.00006 0.00000 -0.07498 -0.07476 -1.78484 D41 -2.16720 0.00060 0.00000 -0.07940 -0.07873 -2.24593 D42 2.85910 0.00028 0.00000 -0.12993 -0.12933 2.72978 D43 -0.00021 -0.00005 0.00000 0.00010 0.00010 -0.00011 D44 1.71161 -0.00084 0.00000 0.05083 0.05043 1.76203 D45 1.25448 -0.00017 0.00000 0.04641 0.04646 1.30094 D46 -0.00240 -0.00049 0.00000 -0.00413 -0.00413 -0.00654 D47 -2.86172 -0.00083 0.00000 0.12591 0.12529 -2.73642 Item Value Threshold Converged? Maximum Force 0.016753 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.078938 0.001800 NO RMS Displacement 0.026210 0.001200 NO Predicted change in Energy= 5.547602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385442 1.411412 0.503342 2 1 0 0.057561 1.038274 1.468130 3 1 0 0.254914 2.480699 0.395350 4 6 0 1.260696 0.720049 -0.290678 5 1 0 1.830391 1.234227 -1.064178 6 6 0 1.270497 -0.703408 -0.291583 7 6 0 0.403801 -1.408193 0.500042 8 1 0 0.289750 -2.479035 0.389388 9 1 0 1.849149 -1.208580 -1.064430 10 1 0 0.070572 -1.039583 1.464787 11 6 0 -1.455371 -0.693785 -0.234789 12 6 0 -1.463721 0.676690 -0.237425 13 1 0 -1.297493 -1.249826 -1.151298 14 1 0 -1.952107 -1.259582 0.543082 15 1 0 -1.973036 1.238014 0.535977 16 1 0 -1.312470 1.230678 -1.156271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085152 0.000000 3 H 1.082624 1.808424 0.000000 4 C 1.369131 2.154578 2.140589 0.000000 5 H 2.139250 3.097403 2.483152 1.089603 0.000000 6 C 2.426456 2.757038 3.412011 1.423490 2.159818 7 C 2.819667 2.653729 3.893149 2.426709 3.385901 8 H 3.893292 3.686334 4.959860 3.411651 4.274897 9 H 3.385957 3.830404 4.275900 2.159763 2.442879 10 H 2.651584 2.077900 3.683757 2.755786 3.829208 11 C 2.892280 2.861630 3.660533 3.062526 3.898890 12 C 2.123194 2.313862 2.570712 2.725281 3.441735 13 H 3.557006 3.732690 4.326535 3.341467 3.995218 14 H 3.549637 3.189768 4.345396 3.864737 4.807250 15 H 2.365068 2.243241 2.554956 3.377671 4.126325 16 H 2.381152 2.966731 2.535109 2.762458 3.144212 6 7 8 9 10 6 C 0.000000 7 C 1.369144 0.000000 8 H 2.139729 1.082569 0.000000 9 H 1.089647 2.139264 2.481808 0.000000 10 H 2.153525 1.085195 1.810123 3.096584 0.000000 11 C 2.726476 2.122941 2.573356 3.445746 2.310116 12 C 3.063257 2.894517 3.664171 3.900421 2.863070 13 H 2.762654 2.376217 2.530615 3.148111 2.959680 14 H 3.375080 2.360982 2.556679 4.127498 2.233644 15 H 3.869687 3.557114 4.354095 4.812091 3.197885 16 H 3.340672 3.557050 4.326447 3.994277 3.733207 11 12 13 14 15 11 C 0.000000 12 C 1.370503 0.000000 13 H 1.083557 2.138752 0.000000 14 H 1.082569 2.144029 1.816463 0.000000 15 H 2.143340 1.082884 3.081007 2.497694 0.000000 16 H 2.138483 1.083540 2.480554 3.081936 1.816619 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 0.375021 1.411538 0.505841 2 1 0 0.036912 1.038607 1.467173 3 1 0 0.245541 2.480784 0.396195 4 6 0 1.258763 0.720069 -0.278627 5 1 0 1.836620 1.234114 -1.046139 6 6 0 1.268722 -0.703386 -0.279069 7 6 0 0.393709 -1.408066 0.503448 8 1 0 0.280956 -2.478948 0.391854 9 1 0 1.855634 -1.208690 -1.045575 10 1 0 0.050174 -1.039249 1.464492 11 6 0 -1.457597 -0.694041 -0.251344 12 6 0 -1.466061 0.676432 -0.254414 13 1 0 -1.289899 -1.250295 -1.165978 14 1 0 -1.962539 -1.259696 0.521329 15 1 0 -1.983652 1.237896 0.513372 16 1 0 -1.305080 1.230206 -1.171736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4123140 3.8574591 2.4487425 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 144.1093556639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000032 0.005465 0.000033 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112962887078 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.003132495 0.005606386 0.004851620 2 1 0.000198575 -0.000341627 0.000470295 3 1 0.000238973 0.000188099 0.000092256 4 6 0.001830174 -0.005885754 -0.003033820 5 1 0.000379967 -0.000114891 0.000174158 6 6 0.001864109 0.005929612 -0.003165507 7 6 0.003644338 -0.005330679 0.004951226 8 1 0.000074285 -0.000173437 0.000202132 9 1 0.000320059 0.000127696 0.000134746 10 1 0.000188485 0.000134437 0.000567415 11 6 -0.006362072 -0.002944601 -0.003069276 12 6 -0.006709487 0.002687408 -0.002900207 13 1 0.000535800 -0.000365436 -0.000064510 14 1 -0.000185674 -0.000093436 0.000387508 15 1 0.000200039 0.000158917 0.000389716 16 1 0.000649934 0.000417306 0.000012246 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709487 RMS 0.002695484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005319408 RMS 0.001230729 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03777 0.00168 0.00618 0.00850 0.01036 Eigenvalues --- 0.01196 0.01322 0.01501 0.01616 0.01872 Eigenvalues --- 0.02108 0.02302 0.02616 0.02674 0.03093 Eigenvalues --- 0.03403 0.04020 0.04282 0.04636 0.05438 Eigenvalues --- 0.05848 0.06092 0.06606 0.08055 0.09188 Eigenvalues --- 0.10750 0.10968 0.12139 0.21788 0.22662 Eigenvalues --- 0.25019 0.26080 0.26436 0.27076 0.27237 Eigenvalues --- 0.27331 0.27685 0.27912 0.40101 0.60432 Eigenvalues --- 0.61871 0.69201 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 0.54040 0.50408 -0.23674 0.20622 -0.19868 D21 D47 A17 D42 R13 1 0.17142 -0.16826 0.16478 0.16395 0.12523 RFO step: Lambda0=8.736267991D-04 Lambda=-5.56330280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01189924 RMS(Int)= 0.00029925 Iteration 2 RMS(Cart)= 0.00021413 RMS(Int)= 0.00016561 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05064 -0.00004 0.00000 0.00110 0.00135 2.05199 R2 2.04586 0.00015 0.00000 -0.00053 -0.00053 2.04533 R3 2.58728 0.00478 0.00000 0.02166 0.02167 2.60895 R4 4.01226 0.00513 0.00000 -0.05494 -0.05493 3.95733 R5 4.37257 0.00164 0.00000 0.02893 0.02878 4.40135 R6 2.05905 0.00002 0.00000 0.00015 0.00015 2.05920 R7 2.69001 -0.00260 0.00000 -0.02886 -0.02883 2.66117 R8 2.58731 0.00492 0.00000 0.02171 0.02173 2.60903 R9 2.05913 0.00002 0.00000 0.00005 0.00005 2.05918 R10 2.04576 0.00014 0.00000 -0.00034 -0.00034 2.04542 R11 2.05072 0.00014 0.00000 0.00069 0.00099 2.05172 R12 4.01178 0.00457 0.00000 -0.05529 -0.05526 3.95652 R13 4.36549 0.00156 0.00000 0.03918 0.03893 4.40442 R14 4.22098 0.00091 0.00000 0.08882 0.08893 4.30990 R15 2.58987 0.00532 0.00000 0.02396 0.02393 2.61380 R16 2.04763 0.00032 0.00000 0.00000 0.00000 2.04763 R17 2.04576 0.00010 0.00000 0.00081 0.00077 2.04653 R18 2.04635 0.00027 0.00000 0.00044 0.00044 2.04680 R19 2.04759 0.00029 0.00000 0.00004 0.00004 2.04763 A1 1.97347 0.00001 0.00000 0.00327 0.00274 1.97621 A2 2.13547 0.00007 0.00000 -0.01081 -0.01117 2.12430 A3 2.11527 0.00021 0.00000 -0.00715 -0.00727 2.10800 A4 1.77417 0.00018 0.00000 0.00691 0.00690 1.78107 A5 1.75147 0.00043 0.00000 -0.00514 -0.00516 1.74631 A6 2.10325 -0.00007 0.00000 -0.00735 -0.00735 2.09590 A7 2.10566 0.00057 0.00000 -0.00103 -0.00107 2.10459 A8 2.05763 -0.00038 0.00000 0.00986 0.00987 2.06750 A9 2.10601 0.00057 0.00000 -0.00139 -0.00141 2.10460 A10 2.05749 -0.00038 0.00000 0.00995 0.00996 2.06745 A11 2.10320 -0.00007 0.00000 -0.00727 -0.00728 2.09591 A12 2.11388 0.00020 0.00000 -0.00623 -0.00636 2.10752 A13 2.13358 0.00013 0.00000 -0.00931 -0.00971 2.12388 A14 1.75281 0.00045 0.00000 -0.00530 -0.00534 1.74747 A15 1.97633 -0.00008 0.00000 0.00079 0.00033 1.97666 A16 1.77750 0.00011 0.00000 0.00145 0.00141 1.77890 A17 1.44826 0.00142 0.00000 -0.04254 -0.04249 1.40577 A18 1.92039 -0.00041 0.00000 -0.00184 -0.00185 1.91853 A19 1.56328 0.00011 0.00000 0.02052 0.02078 1.58406 A20 1.54804 -0.00028 0.00000 0.02510 0.02505 1.57309 A21 1.72655 -0.00005 0.00000 -0.00377 -0.00357 1.72298 A22 2.03670 -0.00014 0.00000 0.01843 0.01828 2.05498 A23 2.10879 -0.00012 0.00000 -0.00558 -0.00589 2.10290 A24 2.11907 0.00047 0.00000 -0.01155 -0.01173 2.10734 A25 1.98933 -0.00014 0.00000 0.00110 0.00054 1.98987 A26 1.91778 -0.00058 0.00000 0.00225 0.00223 1.92001 A27 1.55187 0.00004 0.00000 0.01943 0.01940 1.57127 A28 1.56816 0.00010 0.00000 0.01582 0.01604 1.58420 A29 1.72222 -0.00017 0.00000 -0.00015 -0.00002 1.72220 A30 1.26797 0.00008 0.00000 0.02054 0.02073 1.28870 A31 2.04137 -0.00020 0.00000 0.01475 0.01464 2.05601 A32 2.11746 0.00037 0.00000 -0.01020 -0.01035 2.10711 A33 2.10836 -0.00009 0.00000 -0.00529 -0.00555 2.10281 A34 1.98917 -0.00009 0.00000 0.00144 0.00108 1.99026 D1 -2.77606 -0.00081 0.00000 0.05196 0.05191 -2.72415 D2 0.56463 -0.00148 0.00000 0.04212 0.04210 0.60672 D3 -0.02184 0.00012 0.00000 0.00623 0.00625 -0.01559 D4 -2.96435 -0.00054 0.00000 -0.00360 -0.00356 -2.96791 D5 1.90720 0.00074 0.00000 0.00812 0.00810 1.91530 D6 -1.03530 0.00008 0.00000 -0.00171 -0.00172 -1.03702 D7 3.09230 -0.00027 0.00000 -0.00440 -0.00454 3.08776 D8 -1.04246 0.00001 0.00000 -0.00684 -0.00702 -1.04948 D9 0.94684 -0.00008 0.00000 -0.00596 -0.00602 0.94082 D10 0.90854 -0.00073 0.00000 0.00277 0.00280 0.91134 D11 3.05697 -0.00044 0.00000 0.00034 0.00032 3.05729 D12 -1.23691 -0.00054 0.00000 0.00122 0.00132 -1.23559 D13 0.00155 0.00001 0.00000 -0.00294 -0.00293 -0.00138 D14 2.95000 0.00065 0.00000 0.00370 0.00377 2.95377 D15 -2.94603 -0.00067 0.00000 -0.01063 -0.01069 -2.95672 D16 0.00242 -0.00003 0.00000 -0.00399 -0.00399 -0.00157 D17 2.96475 0.00056 0.00000 0.00286 0.00284 2.96758 D18 -0.56493 0.00132 0.00000 -0.04327 -0.04325 -0.60818 D19 1.03120 0.00001 0.00000 0.00750 0.00754 1.03874 D20 0.02136 -0.00007 0.00000 -0.00588 -0.00589 0.01546 D21 2.77486 0.00069 0.00000 -0.05201 -0.05198 2.72289 D22 -1.91219 -0.00062 0.00000 -0.00124 -0.00119 -1.91337 D23 2.13737 -0.00053 0.00000 0.01826 0.01829 2.15567 D24 -1.36453 0.00023 0.00000 -0.02579 -0.02580 -1.39033 D25 -0.90049 0.00064 0.00000 -0.00624 -0.00627 -0.90677 D26 1.24393 0.00046 0.00000 -0.00393 -0.00410 1.23983 D27 -3.04961 0.00033 0.00000 -0.00387 -0.00380 -3.05341 D28 -3.08448 0.00020 0.00000 0.00204 0.00216 -3.08232 D29 -0.94006 0.00003 0.00000 0.00435 0.00433 -0.93573 D30 1.04958 -0.00011 0.00000 0.00441 0.00463 1.05422 D31 2.15365 0.00017 0.00000 0.00567 0.00574 2.15939 D32 -0.00428 0.00007 0.00000 0.00132 0.00135 -0.00293 D33 -0.46537 0.00023 0.00000 0.00412 0.00449 -0.46088 D34 -1.77285 0.00024 0.00000 -0.01990 -0.01965 -1.79250 D35 1.78045 -0.00025 0.00000 0.02027 0.02042 1.80087 D36 0.45883 -0.00003 0.00000 -0.00293 -0.00329 0.45554 D37 -0.00226 0.00013 0.00000 -0.00013 -0.00015 -0.00241 D38 -1.30974 0.00014 0.00000 -0.02415 -0.02430 -1.33403 D39 2.24356 -0.00035 0.00000 0.01602 0.01577 2.25934 D40 -1.78484 0.00027 0.00000 -0.02062 -0.02073 -1.80557 D41 -2.24593 0.00043 0.00000 -0.01782 -0.01759 -2.26352 D42 2.72978 0.00044 0.00000 -0.04184 -0.04174 2.68804 D43 -0.00011 -0.00005 0.00000 -0.00167 -0.00167 -0.00178 D44 1.76203 -0.00035 0.00000 0.02625 0.02602 1.78805 D45 1.30094 -0.00018 0.00000 0.02905 0.02916 1.33010 D46 -0.00654 -0.00017 0.00000 0.00503 0.00502 -0.00152 D47 -2.73642 -0.00066 0.00000 0.04520 0.04509 -2.69134 Item Value Threshold Converged? Maximum Force 0.005319 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.049332 0.001800 NO RMS Displacement 0.011908 0.001200 NO Predicted change in Energy= 1.632140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371281 1.409225 0.504471 2 1 0 0.079809 1.043514 1.484472 3 1 0 0.248337 2.478883 0.394088 4 6 0 1.254083 0.713119 -0.296872 5 1 0 1.827103 1.236777 -1.061616 6 6 0 1.262917 -0.695085 -0.298324 7 6 0 0.390009 -1.403883 0.502804 8 1 0 0.280464 -2.474765 0.389783 9 1 0 1.841262 -1.209889 -1.065056 10 1 0 0.096677 -1.044206 1.484323 11 6 0 -1.439265 -0.701677 -0.234921 12 6 0 -1.447110 0.681465 -0.236606 13 1 0 -1.294900 -1.251731 -1.157252 14 1 0 -1.964663 -1.257321 0.531928 15 1 0 -1.980096 1.232823 0.528296 16 1 0 -1.307335 1.230803 -1.160073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085865 0.000000 3 H 1.082344 1.810420 0.000000 4 C 1.380599 2.158997 2.146363 0.000000 5 H 2.145177 3.094019 2.480807 1.089680 0.000000 6 C 2.422315 2.756961 3.403362 1.408232 2.152443 7 C 2.813170 2.655118 3.886870 2.422355 3.389061 8 H 3.886744 3.690108 4.953754 3.403240 4.274834 9 H 3.388807 3.831532 4.274757 2.152405 2.446710 10 H 2.656095 2.087789 3.691039 2.756890 3.831327 11 C 2.877618 2.882636 3.655080 3.042961 3.887183 12 C 2.094128 2.329092 2.550102 2.702051 3.421912 13 H 3.552206 3.759879 4.325011 3.331397 3.993586 14 H 3.545117 3.221964 4.344604 3.863920 4.810136 15 H 2.358105 2.278886 2.556676 3.378004 4.125846 16 H 2.370716 2.992134 2.528485 2.752086 3.135990 6 7 8 9 10 6 C 0.000000 7 C 1.380641 0.000000 8 H 2.146152 1.082388 0.000000 9 H 1.089672 2.145217 2.480435 0.000000 10 H 2.158665 1.085721 1.810606 3.093600 0.000000 11 C 2.702934 2.093699 2.547855 3.421879 2.330718 12 C 3.040221 2.875833 3.652214 3.882904 2.884930 13 H 2.755003 2.370202 2.524065 3.137796 2.992905 14 H 3.379749 2.359409 2.557924 4.127672 2.280702 15 H 3.862288 3.545458 4.344598 4.807119 3.226738 16 H 3.325335 3.547916 4.319074 3.984930 3.760286 11 12 13 14 15 11 C 0.000000 12 C 1.383166 0.000000 13 H 1.083557 2.146627 0.000000 14 H 1.082978 2.148814 1.817126 0.000000 15 H 2.148788 1.083118 3.079542 2.490194 0.000000 16 H 2.146576 1.083559 2.482567 3.079888 1.817471 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 0.382334 1.403695 0.508281 2 1 0 0.072956 1.043013 1.484650 3 1 0 0.277045 2.475031 0.395938 4 6 0 1.264551 0.693817 -0.281542 5 1 0 1.855092 1.208282 -1.039162 6 6 0 1.252031 -0.714360 -0.282341 7 6 0 0.358389 -1.409373 0.507931 8 1 0 0.234046 -2.478536 0.393942 9 1 0 1.832162 -1.238320 -1.041484 10 1 0 0.058140 -1.044723 1.485516 11 6 0 -1.450526 -0.679924 -0.253189 12 6 0 -1.437359 0.703177 -0.255504 13 1 0 -1.302854 -1.232636 -1.173405 14 1 0 -1.993968 -1.227093 0.507153 15 1 0 -1.971563 1.262997 0.502370 16 1 0 -1.277577 1.249799 -1.177336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4137586 3.9042071 2.4738997 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 144.2468626656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000169 0.001062 0.007495 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112636899555 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.007754667 0.000696490 0.000747747 2 1 0.000565985 0.000068315 0.000357654 3 1 0.000146110 0.000130951 0.000131497 4 6 0.003129952 -0.004813957 -0.003017843 5 1 0.000327730 0.000039649 0.000220422 6 6 0.003068381 0.004874763 -0.003020255 7 6 -0.007742509 -0.000934974 0.000637919 8 1 0.000173161 -0.000145989 0.000190889 9 1 0.000347383 -0.000036728 0.000236146 10 1 0.000457792 -0.000030290 0.000375638 11 6 0.004753162 -0.007198459 0.001941330 12 6 0.004421420 0.007367817 0.001956682 13 1 -0.000339298 0.000018563 -0.000348166 14 1 -0.000597824 0.000015066 -0.000003791 15 1 -0.000577869 -0.000034979 -0.000065677 16 1 -0.000378909 -0.000016237 -0.000340194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754667 RMS 0.002757955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005745882 RMS 0.001107576 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07797 0.00176 0.00778 0.00894 0.01042 Eigenvalues --- 0.01276 0.01409 0.01517 0.01677 0.01898 Eigenvalues --- 0.02108 0.02351 0.02634 0.02851 0.03209 Eigenvalues --- 0.03393 0.04047 0.04278 0.04750 0.05438 Eigenvalues --- 0.05839 0.06225 0.06612 0.08044 0.09191 Eigenvalues --- 0.10749 0.10971 0.12135 0.21747 0.22631 Eigenvalues --- 0.25000 0.26079 0.26433 0.27072 0.27234 Eigenvalues --- 0.27320 0.27684 0.27909 0.39564 0.60427 Eigenvalues --- 0.61842 0.68056 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 0.54423 0.50330 -0.22715 -0.20957 0.19680 D21 A17 D47 D42 R7 1 0.18081 0.18051 -0.15471 0.14507 0.13508 RFO step: Lambda0=6.876377937D-04 Lambda=-1.91994637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00677466 RMS(Int)= 0.00006977 Iteration 2 RMS(Cart)= 0.00005338 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00033 0.00000 -0.00055 -0.00051 2.05148 R2 2.04533 0.00010 0.00000 -0.00072 -0.00072 2.04461 R3 2.60895 0.00509 0.00000 -0.00235 -0.00236 2.60660 R4 3.95733 -0.00369 0.00000 0.04125 0.04126 3.99858 R5 4.40135 -0.00055 0.00000 0.00614 0.00611 4.40745 R6 2.05920 0.00004 0.00000 0.00014 0.00014 2.05933 R7 2.66117 -0.00231 0.00000 0.00538 0.00538 2.66656 R8 2.60903 0.00506 0.00000 -0.00255 -0.00254 2.60649 R9 2.05918 0.00004 0.00000 0.00016 0.00016 2.05934 R10 2.04542 0.00011 0.00000 -0.00079 -0.00079 2.04462 R11 2.05172 0.00027 0.00000 -0.00044 -0.00037 2.05135 R12 3.95652 -0.00330 0.00000 0.04291 0.04293 3.99945 R13 4.40442 -0.00084 0.00000 -0.00150 -0.00154 4.40288 R14 4.30990 -0.00014 0.00000 -0.01939 -0.01940 4.29050 R15 2.61380 0.00575 0.00000 -0.00343 -0.00343 2.61037 R16 2.04763 0.00024 0.00000 -0.00035 -0.00035 2.04727 R17 2.04653 0.00046 0.00000 -0.00014 -0.00015 2.04638 R18 2.04680 0.00022 0.00000 -0.00044 -0.00044 2.04635 R19 2.04763 0.00023 0.00000 -0.00032 -0.00032 2.04731 A1 1.97621 0.00002 0.00000 0.00252 0.00245 1.97866 A2 2.12430 -0.00046 0.00000 0.00114 0.00107 2.12537 A3 2.10800 0.00002 0.00000 0.00326 0.00325 2.11125 A4 1.78107 0.00009 0.00000 0.00138 0.00137 1.78244 A5 1.74631 -0.00039 0.00000 -0.00261 -0.00263 1.74368 A6 2.09590 -0.00001 0.00000 0.00081 0.00080 2.09670 A7 2.10459 0.00012 0.00000 0.00315 0.00313 2.10772 A8 2.06750 -0.00010 0.00000 -0.00269 -0.00269 2.06481 A9 2.10460 0.00007 0.00000 0.00313 0.00312 2.10772 A10 2.06745 -0.00007 0.00000 -0.00259 -0.00260 2.06485 A11 2.09591 0.00001 0.00000 0.00080 0.00079 2.09670 A12 2.10752 0.00010 0.00000 0.00372 0.00369 2.11122 A13 2.12388 -0.00031 0.00000 0.00222 0.00208 2.12595 A14 1.74747 -0.00043 0.00000 -0.00303 -0.00305 1.74442 A15 1.97666 -0.00008 0.00000 0.00183 0.00178 1.97843 A16 1.77890 0.00009 0.00000 0.00465 0.00465 1.78355 A17 1.40577 -0.00103 0.00000 0.01935 0.01939 1.42516 A18 1.91853 -0.00002 0.00000 0.00009 0.00009 1.91862 A19 1.58406 0.00005 0.00000 -0.01348 -0.01343 1.57063 A20 1.57309 0.00036 0.00000 -0.00970 -0.00971 1.56338 A21 1.72298 -0.00021 0.00000 -0.00009 -0.00003 1.72295 A22 2.05498 0.00025 0.00000 -0.01329 -0.01334 2.04164 A23 2.10290 0.00003 0.00000 0.00339 0.00330 2.10620 A24 2.10734 -0.00031 0.00000 0.00280 0.00276 2.11010 A25 1.98987 0.00013 0.00000 0.00361 0.00344 1.99332 A26 1.92001 0.00000 0.00000 -0.00232 -0.00233 1.91769 A27 1.57127 0.00023 0.00000 -0.00742 -0.00741 1.56385 A28 1.58420 0.00006 0.00000 -0.01203 -0.01198 1.57221 A29 1.72220 -0.00024 0.00000 -0.00183 -0.00179 1.72041 A30 1.28870 0.00022 0.00000 -0.00606 -0.00605 1.28264 A31 2.05601 0.00027 0.00000 -0.01271 -0.01273 2.04327 A32 2.10711 -0.00019 0.00000 0.00324 0.00318 2.11029 A33 2.10281 0.00002 0.00000 0.00333 0.00323 2.10605 A34 1.99026 0.00006 0.00000 0.00270 0.00259 1.99285 D1 -2.72415 0.00105 0.00000 -0.01742 -0.01741 -2.74155 D2 0.60672 0.00097 0.00000 -0.02492 -0.02492 0.58180 D3 -0.01559 -0.00011 0.00000 0.00231 0.00232 -0.01327 D4 -2.96791 -0.00019 0.00000 -0.00519 -0.00520 -2.97311 D5 1.91530 -0.00027 0.00000 0.00352 0.00351 1.91881 D6 -1.03702 -0.00035 0.00000 -0.00398 -0.00401 -1.04103 D7 3.08776 0.00006 0.00000 0.00154 0.00153 3.08929 D8 -1.04948 -0.00005 0.00000 0.00130 0.00126 -1.04821 D9 0.94082 0.00001 0.00000 0.00382 0.00381 0.94463 D10 0.91134 0.00016 0.00000 -0.00150 -0.00149 0.90985 D11 3.05729 0.00005 0.00000 -0.00174 -0.00175 3.05554 D12 -1.23559 0.00011 0.00000 0.00077 0.00079 -1.23480 D13 -0.00138 0.00002 0.00000 0.00221 0.00222 0.00084 D14 2.95377 0.00010 0.00000 0.01044 0.01044 2.96421 D15 -2.95672 -0.00007 0.00000 -0.00553 -0.00552 -2.96225 D16 -0.00157 0.00001 0.00000 0.00270 0.00270 0.00113 D17 2.96758 0.00007 0.00000 0.00503 0.00504 2.97262 D18 -0.60818 -0.00072 0.00000 0.02681 0.02682 -0.58136 D19 1.03874 0.00022 0.00000 -0.00012 -0.00009 1.03866 D20 0.01546 0.00000 0.00000 -0.00297 -0.00298 0.01248 D21 2.72289 -0.00079 0.00000 0.01881 0.01880 2.74169 D22 -1.91337 0.00014 0.00000 -0.00813 -0.00810 -1.92148 D23 2.15567 0.00033 0.00000 -0.01629 -0.01626 2.13941 D24 -1.39033 -0.00035 0.00000 0.00443 0.00444 -1.38589 D25 -0.90677 -0.00011 0.00000 0.00139 0.00135 -0.90542 D26 1.23983 -0.00007 0.00000 -0.00083 -0.00088 1.23895 D27 -3.05341 0.00007 0.00000 0.00252 0.00251 -3.05091 D28 -3.08232 -0.00010 0.00000 -0.00319 -0.00318 -3.08550 D29 -0.93573 -0.00005 0.00000 -0.00540 -0.00541 -0.94114 D30 1.05422 0.00009 0.00000 -0.00206 -0.00203 1.05219 D31 2.15939 0.00003 0.00000 -0.00343 -0.00334 2.15605 D32 -0.00293 -0.00003 0.00000 0.00048 0.00050 -0.00243 D33 -0.46088 -0.00011 0.00000 0.00180 0.00185 -0.45903 D34 -1.79250 -0.00023 0.00000 0.00986 0.00990 -1.78260 D35 1.80087 0.00006 0.00000 -0.01468 -0.01466 1.78621 D36 0.45554 0.00008 0.00000 0.00011 0.00005 0.45559 D37 -0.00241 0.00001 0.00000 0.00143 0.00141 -0.00100 D38 -1.33403 -0.00011 0.00000 0.00949 0.00946 -1.32458 D39 2.25934 0.00017 0.00000 -0.01505 -0.01510 2.24423 D40 -1.80557 -0.00009 0.00000 0.01578 0.01578 -1.78979 D41 -2.26352 -0.00017 0.00000 0.01710 0.01713 -2.24639 D42 2.68804 -0.00029 0.00000 0.02516 0.02518 2.71322 D43 -0.00178 0.00000 0.00000 0.00062 0.00062 -0.00115 D44 1.78805 0.00026 0.00000 -0.01034 -0.01037 1.77769 D45 1.33010 0.00019 0.00000 -0.00903 -0.00901 1.32109 D46 -0.00152 0.00007 0.00000 -0.00096 -0.00096 -0.00248 D47 -2.69134 0.00035 0.00000 -0.02550 -0.02552 -2.71686 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.026695 0.001800 NO RMS Displacement 0.006775 0.001200 NO Predicted change in Energy= 2.506211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379225 1.413075 0.505796 2 1 0 0.074907 1.040342 1.478923 3 1 0 0.258415 2.482958 0.399055 4 6 0 1.255280 0.714058 -0.298265 5 1 0 1.830021 1.235173 -1.063557 6 6 0 1.265253 -0.696987 -0.298859 7 6 0 0.398533 -1.408973 0.503844 8 1 0 0.292640 -2.480311 0.395777 9 1 0 1.848151 -1.209318 -1.063918 10 1 0 0.087516 -1.041764 1.476877 11 6 0 -1.452560 -0.699889 -0.237692 12 6 0 -1.461236 0.681432 -0.238978 13 1 0 -1.296060 -1.252499 -1.156289 14 1 0 -1.966697 -1.258523 0.534484 15 1 0 -1.984211 1.235154 0.530780 16 1 0 -1.310603 1.234124 -1.158531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085595 0.000000 3 H 1.081961 1.811335 0.000000 4 C 1.379352 2.158272 2.146858 0.000000 5 H 2.144604 3.095576 2.483173 1.089752 0.000000 6 C 2.425877 2.756038 3.407764 1.411081 2.153362 7 C 2.822115 2.656061 3.895863 2.425831 3.390783 8 H 3.895902 3.689934 4.963388 3.407692 4.277617 9 H 3.390972 3.830327 4.277903 2.153392 2.444558 10 H 2.655998 2.082145 3.689793 2.756395 3.830740 11 C 2.893583 2.882417 3.669250 3.055374 3.898955 12 C 2.115960 2.332325 2.570950 2.717359 3.437867 13 H 3.560111 3.752468 4.334643 3.333599 3.996184 14 H 3.555504 3.216348 4.355244 3.868550 4.815321 15 H 2.370255 2.275279 2.569775 3.384252 4.134039 16 H 2.378555 2.985525 2.539189 2.755772 3.142059 6 7 8 9 10 6 C 0.000000 7 C 1.379297 0.000000 8 H 2.146797 1.081968 0.000000 9 H 1.089756 2.144559 2.483092 0.000000 10 H 2.158513 1.085527 1.811152 3.095732 0.000000 11 C 2.718502 2.116417 2.572335 3.440474 2.329905 12 C 3.055711 2.894879 3.670915 3.899681 2.883088 13 H 2.757553 2.377429 2.537794 3.145864 2.981988 14 H 3.384566 2.370209 2.572278 4.136470 2.270436 15 H 3.870463 3.559439 4.359697 4.817210 3.220482 16 H 3.332155 3.559578 4.333969 3.994632 3.752303 11 12 13 14 15 11 C 0.000000 12 C 1.381349 0.000000 13 H 1.083370 2.146819 0.000000 14 H 1.082897 2.148757 1.818929 0.000000 15 H 2.148859 1.082884 3.083532 2.493741 0.000000 16 H 2.146742 1.083391 2.486666 3.083836 1.818660 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 0.375123 1.411932 0.509888 2 1 0 0.059156 1.040316 1.479725 3 1 0 0.258839 2.482173 0.401712 4 6 0 1.257595 0.710033 -0.284587 5 1 0 1.842194 1.229213 -1.043702 6 6 0 1.263135 -0.701037 -0.284892 7 6 0 0.385572 -1.410164 0.508508 8 1 0 0.277480 -2.481180 0.399443 9 1 0 1.852636 -1.215323 -1.043553 10 1 0 0.065234 -1.041820 1.478083 11 6 0 -1.455175 -0.695382 -0.253043 12 6 0 -1.459491 0.685959 -0.254600 13 1 0 -1.290516 -1.248631 -1.169827 14 1 0 -1.979367 -1.252270 0.513614 15 1 0 -1.988993 1.241448 0.509401 16 1 0 -1.297210 1.238025 -1.172546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981089 3.8641618 2.4537704 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 144.0340238064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000168 -0.001189 -0.005965 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859854780 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.000413849 0.000083428 0.000199571 2 1 -0.000023097 0.000009848 -0.000025807 3 1 -0.000063131 -0.000037055 -0.000023527 4 6 -0.000008497 0.000533713 0.000003556 5 1 -0.000005209 0.000013361 -0.000009030 6 6 -0.000019759 -0.000522599 -0.000003356 7 6 0.000431620 -0.000085833 0.000246949 8 1 -0.000073670 0.000043435 -0.000036860 9 1 -0.000026835 -0.000011156 -0.000026118 10 1 0.000062508 0.000004340 0.000035684 11 6 -0.000523358 0.000219523 -0.000241593 12 6 -0.000483527 -0.000247839 -0.000204434 13 1 0.000070740 0.000010803 0.000053032 14 1 0.000055444 0.000000574 -0.000036744 15 1 0.000122189 -0.000003530 0.000019595 16 1 0.000070732 -0.000011014 0.000049082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533713 RMS 0.000194011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470156 RMS 0.000073121 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08553 0.00177 0.00801 0.00926 0.01047 Eigenvalues --- 0.01294 0.01443 0.01530 0.01702 0.01887 Eigenvalues --- 0.02110 0.02415 0.02637 0.02890 0.03321 Eigenvalues --- 0.03428 0.04084 0.04277 0.04720 0.05446 Eigenvalues --- 0.05845 0.06204 0.06618 0.08049 0.09158 Eigenvalues --- 0.10751 0.10973 0.12137 0.21768 0.22645 Eigenvalues --- 0.25006 0.26080 0.26434 0.27074 0.27234 Eigenvalues --- 0.27317 0.27685 0.27908 0.39498 0.60431 Eigenvalues --- 0.61837 0.67889 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 0.54624 0.50591 -0.22278 -0.20816 0.19294 A17 D21 D47 R7 D42 1 0.18303 0.17920 -0.15305 0.14465 0.14285 RFO step: Lambda0=3.303982836D-06 Lambda=-2.75549144D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140772 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00003 0.00000 -0.00003 -0.00003 2.05145 R2 2.04461 -0.00003 0.00000 -0.00008 -0.00008 2.04452 R3 2.60660 -0.00005 0.00000 0.00080 0.00080 2.60740 R4 3.99858 0.00030 0.00000 -0.00267 -0.00267 3.99591 R5 4.40745 0.00005 0.00000 0.00032 0.00032 4.40777 R6 2.05933 0.00001 0.00000 -0.00018 -0.00018 2.05915 R7 2.66656 0.00047 0.00000 0.00019 0.00019 2.66674 R8 2.60649 -0.00004 0.00000 0.00085 0.00085 2.60734 R9 2.05934 0.00001 0.00000 -0.00018 -0.00018 2.05917 R10 2.04462 -0.00003 0.00000 -0.00012 -0.00012 2.04451 R11 2.05135 -0.00002 0.00000 0.00006 0.00006 2.05141 R12 3.99945 0.00029 0.00000 -0.00295 -0.00295 3.99650 R13 4.40288 0.00013 0.00000 0.00455 0.00455 4.40743 R14 4.29050 0.00005 0.00000 0.00636 0.00636 4.29686 R15 2.61037 -0.00013 0.00000 0.00080 0.00080 2.61117 R16 2.04727 -0.00004 0.00000 -0.00009 -0.00009 2.04718 R17 2.04638 -0.00008 0.00000 -0.00019 -0.00019 2.04618 R18 2.04635 -0.00005 0.00000 -0.00015 -0.00015 2.04620 R19 2.04731 -0.00004 0.00000 -0.00009 -0.00009 2.04722 A1 1.97866 0.00001 0.00000 -0.00005 -0.00005 1.97861 A2 2.12537 0.00004 0.00000 -0.00022 -0.00022 2.12514 A3 2.11125 -0.00001 0.00000 -0.00001 -0.00001 2.11123 A4 1.78244 -0.00004 0.00000 -0.00116 -0.00116 1.78129 A5 1.74368 0.00005 0.00000 0.00044 0.00045 1.74412 A6 2.09670 0.00002 0.00000 0.00024 0.00024 2.09695 A7 2.10772 -0.00007 0.00000 -0.00098 -0.00098 2.10674 A8 2.06481 0.00004 0.00000 0.00063 0.00063 2.06544 A9 2.10772 -0.00005 0.00000 -0.00091 -0.00091 2.10681 A10 2.06485 0.00003 0.00000 0.00056 0.00056 2.06541 A11 2.09670 0.00001 0.00000 0.00022 0.00022 2.09692 A12 2.11122 -0.00001 0.00000 0.00007 0.00006 2.11128 A13 2.12595 0.00003 0.00000 -0.00069 -0.00069 2.12526 A14 1.74442 0.00004 0.00000 -0.00031 -0.00031 1.74410 A15 1.97843 0.00001 0.00000 0.00026 0.00026 1.97870 A16 1.78355 -0.00005 0.00000 -0.00247 -0.00247 1.78108 A17 1.42516 0.00006 0.00000 -0.00447 -0.00447 1.42069 A18 1.91862 0.00000 0.00000 -0.00070 -0.00070 1.91792 A19 1.57063 -0.00001 0.00000 0.00137 0.00137 1.57201 A20 1.56338 -0.00004 0.00000 -0.00016 -0.00016 1.56322 A21 1.72295 0.00001 0.00000 -0.00165 -0.00165 1.72130 A22 2.04164 -0.00003 0.00000 0.00129 0.00128 2.04292 A23 2.10620 0.00002 0.00000 -0.00038 -0.00038 2.10583 A24 2.11010 0.00000 0.00000 0.00007 0.00007 2.11018 A25 1.99332 0.00000 0.00000 0.00014 0.00014 1.99346 A26 1.91769 0.00002 0.00000 0.00015 0.00015 1.91783 A27 1.56385 -0.00005 0.00000 -0.00017 -0.00017 1.56369 A28 1.57221 -0.00003 0.00000 -0.00005 -0.00005 1.57217 A29 1.72041 0.00002 0.00000 0.00034 0.00034 1.72076 A30 1.28264 -0.00004 0.00000 -0.00040 -0.00040 1.28224 A31 2.04327 -0.00004 0.00000 -0.00008 -0.00008 2.04320 A32 2.11029 0.00000 0.00000 -0.00011 -0.00011 2.11018 A33 2.10605 0.00002 0.00000 -0.00032 -0.00032 2.10573 A34 1.99285 0.00000 0.00000 0.00049 0.00049 1.99334 D1 -2.74155 -0.00008 0.00000 0.00168 0.00168 -2.73987 D2 0.58180 -0.00006 0.00000 0.00229 0.00229 0.58409 D3 -0.01327 0.00004 0.00000 0.00084 0.00084 -0.01244 D4 -2.97311 0.00006 0.00000 0.00144 0.00144 -2.97167 D5 1.91881 0.00002 0.00000 -0.00028 -0.00028 1.91852 D6 -1.04103 0.00003 0.00000 0.00032 0.00032 -1.04071 D7 3.08929 0.00003 0.00000 -0.00071 -0.00071 3.08858 D8 -1.04821 0.00001 0.00000 -0.00087 -0.00087 -1.04908 D9 0.94463 0.00001 0.00000 -0.00038 -0.00038 0.94426 D10 0.90985 0.00003 0.00000 -0.00045 -0.00045 0.90940 D11 3.05554 0.00002 0.00000 -0.00061 -0.00061 3.05493 D12 -1.23480 0.00002 0.00000 -0.00011 -0.00011 -1.23492 D13 0.00084 -0.00001 0.00000 -0.00109 -0.00109 -0.00025 D14 2.96421 -0.00003 0.00000 -0.00190 -0.00190 2.96231 D15 -2.96225 0.00001 0.00000 -0.00046 -0.00046 -2.96271 D16 0.00113 -0.00001 0.00000 -0.00127 -0.00127 -0.00014 D17 2.97262 -0.00004 0.00000 -0.00127 -0.00127 2.97135 D18 -0.58136 0.00004 0.00000 -0.00226 -0.00226 -0.58362 D19 1.03866 -0.00001 0.00000 0.00198 0.00198 1.04064 D20 0.01248 -0.00003 0.00000 -0.00048 -0.00048 0.01201 D21 2.74169 0.00005 0.00000 -0.00147 -0.00147 2.74022 D22 -1.92148 0.00001 0.00000 0.00278 0.00278 -1.91870 D23 2.13941 -0.00001 0.00000 0.00246 0.00246 2.14187 D24 -1.38589 0.00006 0.00000 0.00152 0.00152 -1.38437 D25 -0.90542 -0.00003 0.00000 -0.00288 -0.00288 -0.90830 D26 1.23895 -0.00002 0.00000 -0.00287 -0.00287 1.23608 D27 -3.05091 -0.00002 0.00000 -0.00273 -0.00273 -3.05364 D28 -3.08550 -0.00002 0.00000 -0.00193 -0.00193 -3.08744 D29 -0.94114 0.00000 0.00000 -0.00192 -0.00192 -0.94306 D30 1.05219 -0.00001 0.00000 -0.00178 -0.00178 1.05041 D31 2.15605 -0.00002 0.00000 -0.00263 -0.00263 2.15342 D32 -0.00243 0.00001 0.00000 0.00178 0.00178 -0.00065 D33 -0.45903 0.00002 0.00000 0.00167 0.00168 -0.45735 D34 -1.78260 0.00005 0.00000 0.00195 0.00195 -1.78065 D35 1.78621 0.00000 0.00000 0.00166 0.00166 1.78787 D36 0.45559 -0.00002 0.00000 0.00073 0.00073 0.45632 D37 -0.00100 0.00000 0.00000 0.00062 0.00062 -0.00038 D38 -1.32458 0.00003 0.00000 0.00089 0.00089 -1.32368 D39 2.24423 -0.00003 0.00000 0.00061 0.00061 2.24484 D40 -1.78979 0.00001 0.00000 0.00072 0.00072 -1.78908 D41 -2.24639 0.00003 0.00000 0.00061 0.00061 -2.24578 D42 2.71322 0.00006 0.00000 0.00088 0.00088 2.71411 D43 -0.00115 0.00000 0.00000 0.00060 0.00060 -0.00056 D44 1.77769 -0.00004 0.00000 0.00113 0.00113 1.77882 D45 1.32109 -0.00002 0.00000 0.00103 0.00103 1.32212 D46 -0.00248 0.00000 0.00000 0.00130 0.00130 -0.00118 D47 -2.71686 -0.00005 0.00000 0.00101 0.00101 -2.71585 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005710 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy= 2.742798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378629 1.412535 0.505740 2 1 0 0.075790 1.039933 1.479361 3 1 0 0.256574 2.482202 0.398705 4 6 0 1.255503 0.714062 -0.298632 5 1 0 1.830047 1.235452 -1.063749 6 6 0 1.264890 -0.697086 -0.299147 7 6 0 0.397652 -1.407816 0.504882 8 1 0 0.289619 -2.478885 0.396886 9 1 0 1.846218 -1.210208 -1.064738 10 1 0 0.089717 -1.039963 1.478687 11 6 0 -1.451538 -0.700426 -0.238558 12 6 0 -1.460517 0.681316 -0.238682 13 1 0 -1.294450 -1.251847 -1.157710 14 1 0 -1.966177 -1.259840 0.532575 15 1 0 -1.983301 1.234133 0.531744 16 1 0 -1.310083 1.234491 -1.157919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085579 0.000000 3 H 1.081916 1.811254 0.000000 4 C 1.379777 2.158512 2.147197 0.000000 5 H 2.145056 3.095651 2.483742 1.089657 0.000000 6 C 2.425655 2.755773 3.407576 1.411179 2.153769 7 C 2.820415 2.654182 3.894024 2.425677 3.391051 8 H 3.893960 3.687758 4.961198 3.407578 4.278163 9 H 3.391018 3.830143 4.278146 2.153760 2.445715 10 H 2.654212 2.079943 3.687798 2.755816 3.830176 11 C 2.892766 2.883197 3.667816 3.054907 3.898380 12 C 2.114546 2.332491 2.568629 2.716878 3.437385 13 H 3.558819 3.752860 4.332578 3.332427 3.994743 14 H 3.555337 3.217917 4.354472 3.868645 4.815190 15 H 2.368801 2.274983 2.567570 3.383762 4.133669 16 H 2.377228 2.985589 2.536588 2.755259 3.141542 6 7 8 9 10 6 C 0.000000 7 C 1.379747 0.000000 8 H 2.147190 1.081907 0.000000 9 H 1.089664 2.145017 2.483724 0.000000 10 H 2.158539 1.085559 1.811285 3.095689 0.000000 11 C 2.717106 2.114854 2.568722 3.437680 2.332313 12 C 3.054749 2.893122 3.667941 3.898042 2.883640 13 H 2.755923 2.377340 2.536072 3.142319 2.985198 14 H 3.383526 2.368618 2.567702 4.133791 2.273801 15 H 3.869203 3.556621 4.355554 4.815472 3.219567 16 H 3.331511 3.558518 4.331931 3.993429 3.752902 11 12 13 14 15 11 C 0.000000 12 C 1.381771 0.000000 13 H 1.083320 2.146931 0.000000 14 H 1.082794 2.149097 1.818886 0.000000 15 H 2.149106 1.082804 3.083645 2.494032 0.000000 16 H 2.146890 1.083342 2.486387 3.083815 1.818841 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 0.378745 1.410285 0.509834 2 1 0 0.063120 1.039759 1.480181 3 1 0 0.264437 2.480660 0.401331 4 6 0 1.259942 0.706261 -0.284916 5 1 0 1.845915 1.223945 -1.043858 6 6 0 1.260652 -0.704918 -0.285124 7 6 0 0.380423 -1.410130 0.509593 8 1 0 0.266975 -2.480538 0.400592 9 1 0 1.847048 -1.221769 -1.044315 10 1 0 0.064256 -1.040183 1.479961 11 6 0 -1.456241 -0.691538 -0.253884 12 6 0 -1.456717 0.690233 -0.254306 13 1 0 -1.292629 -1.244110 -1.171205 14 1 0 -1.982612 -1.247612 0.511727 15 1 0 -1.984381 1.246419 0.510346 16 1 0 -1.292962 1.242277 -1.171945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993041 3.8662073 2.4556888 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 144.0483418280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000052 0.000056 0.001493 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860283545 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000058947 -0.000006844 0.000001118 2 1 0.000012211 0.000008325 0.000003436 3 1 0.000008066 0.000000822 -0.000004503 4 6 -0.000036627 -0.000015569 0.000016299 5 1 0.000001563 0.000003001 0.000004606 6 6 -0.000019226 0.000013109 0.000017403 7 6 0.000031944 0.000010912 -0.000021777 8 1 0.000021024 -0.000004942 0.000005372 9 1 0.000004256 -0.000002390 0.000005747 10 1 0.000029885 -0.000009775 0.000015567 11 6 -0.000010988 0.000070072 0.000004047 12 6 -0.000018632 -0.000065414 -0.000015190 13 1 -0.000003569 0.000002634 0.000003668 14 1 -0.000048047 0.000004977 -0.000027251 15 1 -0.000008409 -0.000004612 -0.000008411 16 1 -0.000022401 -0.000004306 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070072 RMS 0.000022201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057968 RMS 0.000011390 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08396 0.00109 0.00806 0.00908 0.01048 Eigenvalues --- 0.01316 0.01412 0.01556 0.01692 0.01896 Eigenvalues --- 0.02112 0.02433 0.02638 0.02877 0.03329 Eigenvalues --- 0.03458 0.04118 0.04278 0.04656 0.05444 Eigenvalues --- 0.05845 0.06170 0.06589 0.08041 0.09089 Eigenvalues --- 0.10748 0.10971 0.12136 0.21765 0.22643 Eigenvalues --- 0.25006 0.26080 0.26436 0.27074 0.27234 Eigenvalues --- 0.27316 0.27685 0.27908 0.39580 0.60430 Eigenvalues --- 0.61836 0.67997 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 0.54653 0.50578 -0.21963 -0.20610 0.19123 D21 A17 D47 D42 R7 1 0.17848 0.17755 -0.15523 0.14675 0.14639 RFO step: Lambda0=2.294611751D-08 Lambda=-1.80986193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057297 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60740 -0.00004 0.00000 0.00003 0.00003 2.60743 R4 3.99591 0.00004 0.00000 0.00016 0.00016 3.99607 R5 4.40777 0.00002 0.00000 0.00026 0.00026 4.40803 R6 2.05915 0.00000 0.00000 0.00002 0.00002 2.05918 R7 2.66674 -0.00003 0.00000 -0.00016 -0.00016 2.66659 R8 2.60734 -0.00003 0.00000 0.00003 0.00003 2.60738 R9 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R11 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R12 3.99650 0.00003 0.00000 -0.00001 -0.00001 3.99648 R13 4.40743 0.00001 0.00000 0.00020 0.00020 4.40763 R14 4.29686 0.00003 0.00000 0.00187 0.00187 4.29873 R15 2.61117 -0.00006 0.00000 0.00000 0.00000 2.61117 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R17 2.04618 0.00000 0.00000 -0.00001 -0.00001 2.04618 R18 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R19 2.04722 -0.00001 0.00000 -0.00002 -0.00002 2.04720 A1 1.97861 0.00000 0.00000 0.00002 0.00002 1.97863 A2 2.12514 0.00001 0.00000 0.00005 0.00005 2.12520 A3 2.11123 0.00000 0.00000 -0.00012 -0.00012 2.11112 A4 1.78129 0.00001 0.00000 0.00001 0.00001 1.78130 A5 1.74412 0.00000 0.00000 0.00004 0.00004 1.74416 A6 2.09695 -0.00001 0.00000 -0.00011 -0.00011 2.09684 A7 2.10674 0.00001 0.00000 0.00013 0.00013 2.10687 A8 2.06544 0.00000 0.00000 -0.00001 -0.00001 2.06543 A9 2.10681 0.00000 0.00000 0.00002 0.00002 2.10683 A10 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A11 2.09692 0.00000 0.00000 -0.00006 -0.00006 2.09686 A12 2.11128 -0.00001 0.00000 -0.00010 -0.00010 2.11118 A13 2.12526 0.00000 0.00000 0.00001 0.00001 2.12528 A14 1.74410 0.00000 0.00000 -0.00010 -0.00010 1.74400 A15 1.97870 0.00000 0.00000 -0.00009 -0.00009 1.97860 A16 1.78108 0.00001 0.00000 0.00046 0.00046 1.78154 A17 1.42069 0.00001 0.00000 -0.00044 -0.00044 1.42025 A18 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91789 A19 1.57201 0.00000 0.00000 0.00008 0.00008 1.57209 A20 1.56322 0.00001 0.00000 0.00045 0.00045 1.56367 A21 1.72130 0.00001 0.00000 -0.00036 -0.00036 1.72094 A22 2.04292 0.00000 0.00000 0.00016 0.00016 2.04308 A23 2.10583 -0.00001 0.00000 -0.00010 -0.00010 2.10573 A24 2.11018 0.00000 0.00000 0.00002 0.00002 2.11020 A25 1.99346 0.00000 0.00000 -0.00013 -0.00013 1.99333 A26 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A27 1.56369 0.00001 0.00000 0.00046 0.00046 1.56415 A28 1.57217 0.00001 0.00000 -0.00025 -0.00025 1.57191 A29 1.72076 0.00000 0.00000 0.00054 0.00054 1.72129 A30 1.28224 0.00000 0.00000 0.00007 0.00007 1.28231 A31 2.04320 0.00000 0.00000 -0.00040 -0.00040 2.04279 A32 2.11018 0.00000 0.00000 -0.00008 -0.00008 2.11010 A33 2.10573 -0.00001 0.00000 0.00000 0.00000 2.10573 A34 1.99334 0.00000 0.00000 -0.00004 -0.00004 1.99330 D1 -2.73987 0.00000 0.00000 0.00016 0.00016 -2.73971 D2 0.58409 0.00000 0.00000 0.00006 0.00006 0.58415 D3 -0.01244 0.00000 0.00000 0.00005 0.00005 -0.01239 D4 -2.97167 -0.00001 0.00000 -0.00005 -0.00005 -2.97172 D5 1.91852 0.00001 0.00000 0.00004 0.00004 1.91856 D6 -1.04071 0.00000 0.00000 -0.00006 -0.00006 -1.04077 D7 3.08858 -0.00001 0.00000 -0.00115 -0.00115 3.08743 D8 -1.04908 0.00000 0.00000 -0.00102 -0.00102 -1.05010 D9 0.94426 0.00000 0.00000 -0.00105 -0.00105 0.94320 D10 0.90940 -0.00001 0.00000 -0.00104 -0.00104 0.90837 D11 3.05493 0.00000 0.00000 -0.00091 -0.00091 3.05402 D12 -1.23492 0.00000 0.00000 -0.00094 -0.00094 -1.23586 D13 -0.00025 0.00000 0.00000 0.00050 0.00050 0.00024 D14 2.96231 0.00001 0.00000 0.00051 0.00051 2.96282 D15 -2.96271 0.00000 0.00000 0.00041 0.00041 -2.96229 D16 -0.00014 0.00000 0.00000 0.00042 0.00042 0.00028 D17 2.97135 0.00001 0.00000 0.00031 0.00031 2.97165 D18 -0.58362 0.00000 0.00000 -0.00023 -0.00023 -0.58385 D19 1.04064 -0.00001 0.00000 -0.00015 -0.00015 1.04049 D20 0.01201 0.00001 0.00000 0.00029 0.00029 0.01229 D21 2.74022 0.00000 0.00000 -0.00025 -0.00025 2.73997 D22 -1.91870 -0.00001 0.00000 -0.00017 -0.00017 -1.91887 D23 2.14187 0.00000 0.00000 0.00013 0.00013 2.14200 D24 -1.38437 -0.00001 0.00000 -0.00037 -0.00037 -1.38474 D25 -0.90830 0.00001 0.00000 -0.00088 -0.00088 -0.90918 D26 1.23608 0.00000 0.00000 -0.00096 -0.00096 1.23512 D27 -3.05364 0.00000 0.00000 -0.00109 -0.00109 -3.05473 D28 -3.08744 0.00001 0.00000 -0.00090 -0.00090 -3.08834 D29 -0.94306 0.00000 0.00000 -0.00098 -0.00098 -0.94404 D30 1.05041 0.00000 0.00000 -0.00111 -0.00111 1.04929 D31 2.15342 0.00001 0.00000 -0.00083 -0.00083 2.15259 D32 -0.00065 0.00000 0.00000 0.00114 0.00114 0.00050 D33 -0.45735 0.00000 0.00000 0.00094 0.00094 -0.45641 D34 -1.78065 -0.00001 0.00000 0.00055 0.00055 -1.78010 D35 1.78787 0.00000 0.00000 0.00087 0.00087 1.78874 D36 0.45632 0.00000 0.00000 0.00094 0.00094 0.45726 D37 -0.00038 0.00000 0.00000 0.00073 0.00073 0.00035 D38 -1.32368 -0.00001 0.00000 0.00034 0.00034 -1.32334 D39 2.24484 0.00000 0.00000 0.00066 0.00066 2.24551 D40 -1.78908 0.00000 0.00000 0.00111 0.00111 -1.78796 D41 -2.24578 0.00000 0.00000 0.00091 0.00091 -2.24487 D42 2.71411 -0.00001 0.00000 0.00052 0.00052 2.71462 D43 -0.00056 0.00000 0.00000 0.00084 0.00084 0.00028 D44 1.77882 0.00001 0.00000 0.00171 0.00171 1.78053 D45 1.32212 0.00001 0.00000 0.00151 0.00151 1.32362 D46 -0.00118 0.00001 0.00000 0.00112 0.00112 -0.00007 D47 -2.71585 0.00002 0.00000 0.00144 0.00144 -2.71441 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002326 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-7.902015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378801 1.412664 0.505525 2 1 0 0.076238 1.040515 1.479381 3 1 0 0.256868 2.482310 0.398063 4 6 0 1.255438 0.713859 -0.298842 5 1 0 1.829808 1.235072 -1.064228 6 6 0 1.264917 -0.697205 -0.298961 7 6 0 0.397549 -1.407801 0.505078 8 1 0 0.289902 -2.478956 0.397455 9 1 0 1.846444 -1.210546 -1.064264 10 1 0 0.089533 -1.039829 1.478800 11 6 0 -1.451420 -0.700404 -0.238882 12 6 0 -1.460690 0.681338 -0.238177 13 1 0 -1.293767 -1.251149 -1.158347 14 1 0 -1.966761 -1.260411 0.531345 15 1 0 -1.983580 1.233507 0.532631 16 1 0 -1.310706 1.235087 -1.157131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081923 1.811256 0.000000 4 C 1.379793 2.158540 2.147147 0.000000 5 H 2.145013 3.095610 2.483553 1.089669 0.000000 6 C 2.425685 2.755927 3.407539 1.411096 2.153701 7 C 2.820527 2.654573 3.894125 2.425634 3.390997 8 H 3.894135 3.688210 4.961376 3.407515 4.278063 9 H 3.391083 3.830279 4.278123 2.153716 2.445675 10 H 2.654367 2.080386 3.688015 2.755861 3.830238 11 C 2.892906 2.883915 3.667917 3.054638 3.897912 12 C 2.114630 2.332631 2.568717 2.717001 3.437493 13 H 3.558349 3.753165 4.331928 3.331434 3.993353 14 H 3.556355 3.219764 4.355485 3.869047 4.815311 15 H 2.369319 2.275177 2.568506 3.384172 4.134233 16 H 2.377055 2.985409 2.536037 2.755619 3.141888 6 7 8 9 10 6 C 0.000000 7 C 1.379765 0.000000 8 H 2.147157 1.081917 0.000000 9 H 1.089670 2.145003 2.483608 0.000000 10 H 2.158554 1.085547 1.811226 3.095651 0.000000 11 C 2.717004 2.114846 2.569119 3.437646 2.332418 12 C 3.054998 2.893093 3.668250 3.898562 2.883334 13 H 2.755406 2.377409 2.536934 3.141882 2.985417 14 H 3.383837 2.369046 2.568132 4.133883 2.274790 15 H 3.869358 3.556268 4.355384 4.815865 3.218864 16 H 3.332274 3.558923 4.332759 3.994665 3.752871 11 12 13 14 15 11 C 0.000000 12 C 1.381773 0.000000 13 H 1.083324 2.146877 0.000000 14 H 1.082790 2.149107 1.818809 0.000000 15 H 2.149055 1.082797 3.083629 2.493975 0.000000 16 H 2.146883 1.083332 2.486294 3.083646 1.818806 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 0.377975 1.410668 0.509643 2 1 0 0.062857 1.040363 1.480215 3 1 0 0.263082 2.480947 0.400736 4 6 0 1.259416 0.706918 -0.285105 5 1 0 1.844883 1.224832 -1.044296 6 6 0 1.261154 -0.704177 -0.284947 7 6 0 0.381252 -1.409857 0.509749 8 1 0 0.268900 -2.480425 0.401100 9 1 0 1.848101 -1.220840 -1.043849 10 1 0 0.064743 -1.040023 1.480035 11 6 0 -1.455651 -0.692466 -0.254261 12 6 0 -1.457348 0.689306 -0.253827 13 1 0 -1.291084 -1.244236 -1.171898 14 1 0 -1.982360 -1.249497 0.510415 15 1 0 -1.985508 1.244476 0.511210 16 1 0 -1.294395 1.242056 -1.171173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992136 3.8661025 2.4555855 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 144.0469751148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000003 -0.000322 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205299 A.U. after 10 cycles NFock= 9 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 0.000031103 -0.000012126 -0.000011771 2 1 0.000006448 0.000000891 0.000003673 3 1 0.000000424 -0.000001294 -0.000000294 4 6 -0.000025147 0.000038427 0.000015636 5 1 0.000004703 0.000002309 0.000004614 6 6 -0.000023002 -0.000028182 0.000009698 7 6 0.000020450 0.000009326 -0.000005622 8 1 -0.000000158 0.000001848 -0.000005264 9 1 0.000001599 -0.000001564 0.000001913 10 1 0.000019136 -0.000002943 0.000015029 11 6 -0.000005150 0.000032704 -0.000005944 12 6 -0.000004118 -0.000040984 -0.000011536 13 1 -0.000005444 -0.000002487 -0.000000051 14 1 -0.000013291 0.000002958 -0.000006420 15 1 -0.000000016 0.000001477 -0.000002507 16 1 -0.000007537 -0.000000361 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040984 RMS 0.000014141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036556 RMS 0.000006395 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08531 0.00167 0.00807 0.00910 0.01053 Eigenvalues --- 0.01323 0.01381 0.01572 0.01697 0.01881 Eigenvalues --- 0.02113 0.02431 0.02638 0.02884 0.03333 Eigenvalues --- 0.03469 0.04128 0.04279 0.04612 0.05443 Eigenvalues --- 0.05844 0.06142 0.06575 0.08033 0.09048 Eigenvalues --- 0.10753 0.10971 0.12135 0.21764 0.22644 Eigenvalues --- 0.25005 0.26080 0.26437 0.27074 0.27234 Eigenvalues --- 0.27318 0.27685 0.27909 0.39694 0.60430 Eigenvalues --- 0.61840 0.67967 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 0.55101 0.50959 -0.21729 -0.20319 0.18858 A17 D21 D42 D47 R7 1 0.17663 0.17611 0.14831 -0.14506 0.14475 RFO step: Lambda0=4.819470552D-09 Lambda=-3.09059444D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010554 RMS(Int)= 0.00000001 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60743 -0.00004 0.00000 -0.00003 -0.00003 2.60740 R4 3.99607 0.00001 0.00000 0.00014 0.00014 3.99621 R5 4.40803 0.00001 0.00000 0.00016 0.00016 4.40819 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66659 0.00002 0.00000 0.00002 0.00002 2.66660 R8 2.60738 -0.00002 0.00000 0.00001 0.00001 2.60739 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 3.99648 0.00000 0.00000 -0.00020 -0.00020 3.99628 R13 4.40763 0.00001 0.00000 0.00047 0.00047 4.40810 R14 4.29873 0.00001 0.00000 0.00073 0.00073 4.29946 R15 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R17 2.04618 0.00000 0.00000 0.00001 0.00001 2.04618 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A2 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12518 A3 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78130 0.00000 0.00000 0.00007 0.00007 1.78137 A5 1.74416 0.00000 0.00000 -0.00008 -0.00008 1.74408 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A8 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11118 0.00000 0.00000 -0.00002 -0.00002 2.11117 A13 2.12528 0.00000 0.00000 -0.00003 -0.00003 2.12524 A14 1.74400 0.00000 0.00000 -0.00005 -0.00005 1.74395 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A16 1.78154 0.00000 0.00000 -0.00017 -0.00017 1.78137 A17 1.42025 0.00000 0.00000 -0.00031 -0.00031 1.41994 A18 1.91789 0.00000 0.00000 -0.00004 -0.00004 1.91785 A19 1.57209 0.00000 0.00000 0.00007 0.00007 1.57215 A20 1.56367 0.00000 0.00000 0.00012 0.00012 1.56379 A21 1.72094 0.00000 0.00000 -0.00003 -0.00003 1.72091 A22 2.04308 0.00000 0.00000 0.00003 0.00003 2.04311 A23 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A24 2.11020 0.00000 0.00000 -0.00003 -0.00003 2.11017 A25 1.99333 0.00000 0.00000 -0.00003 -0.00003 1.99330 A26 1.91790 0.00000 0.00000 0.00004 0.00004 1.91794 A27 1.56415 0.00000 0.00000 -0.00015 -0.00015 1.56400 A28 1.57191 0.00000 0.00000 0.00009 0.00009 1.57200 A29 1.72129 0.00000 0.00000 0.00002 0.00002 1.72132 A30 1.28231 0.00000 0.00000 -0.00012 -0.00012 1.28219 A31 2.04279 0.00000 0.00000 0.00007 0.00007 2.04286 A32 2.11010 0.00000 0.00000 0.00002 0.00002 2.11012 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99330 0.00000 0.00000 -0.00002 -0.00002 1.99328 D1 -2.73971 0.00000 0.00000 0.00014 0.00014 -2.73957 D2 0.58415 0.00000 0.00000 0.00007 0.00007 0.58422 D3 -0.01239 0.00000 0.00000 0.00013 0.00013 -0.01226 D4 -2.97172 0.00000 0.00000 0.00007 0.00007 -2.97165 D5 1.91856 0.00000 0.00000 0.00017 0.00017 1.91873 D6 -1.04077 0.00000 0.00000 0.00010 0.00010 -1.04066 D7 3.08743 0.00000 0.00000 0.00004 0.00004 3.08747 D8 -1.05010 0.00000 0.00000 0.00001 0.00001 -1.05010 D9 0.94320 0.00000 0.00000 -0.00002 -0.00002 0.94319 D10 0.90837 0.00000 0.00000 0.00004 0.00004 0.90840 D11 3.05402 0.00000 0.00000 0.00000 0.00000 3.05402 D12 -1.23586 0.00000 0.00000 -0.00002 -0.00002 -1.23588 D13 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00009 D14 2.96282 0.00000 0.00000 -0.00012 -0.00012 2.96270 D15 -2.96229 0.00000 0.00000 -0.00022 -0.00022 -2.96252 D16 0.00028 0.00000 0.00000 -0.00019 -0.00019 0.00009 D17 2.97165 0.00000 0.00000 -0.00004 -0.00004 2.97162 D18 -0.58385 0.00000 0.00000 -0.00016 -0.00016 -0.58401 D19 1.04049 0.00000 0.00000 0.00021 0.00021 1.04071 D20 0.01229 0.00000 0.00000 -0.00007 -0.00007 0.01222 D21 2.73997 0.00000 0.00000 -0.00019 -0.00019 2.73978 D22 -1.91887 0.00000 0.00000 0.00018 0.00018 -1.91869 D23 2.14200 0.00000 0.00000 0.00012 0.00012 2.14212 D24 -1.38474 0.00000 0.00000 0.00000 0.00000 -1.38474 D25 -0.90918 0.00000 0.00000 -0.00006 -0.00006 -0.90924 D26 1.23512 0.00000 0.00000 -0.00004 -0.00004 1.23509 D27 -3.05473 0.00000 0.00000 -0.00007 -0.00007 -3.05480 D28 -3.08834 0.00000 0.00000 0.00004 0.00004 -3.08830 D29 -0.94404 0.00000 0.00000 0.00006 0.00006 -0.94398 D30 1.04929 0.00000 0.00000 0.00003 0.00003 1.04932 D31 2.15259 0.00000 0.00000 0.00002 0.00002 2.15261 D32 0.00050 0.00000 0.00000 0.00000 0.00000 0.00049 D33 -0.45641 0.00000 0.00000 0.00002 0.00002 -0.45639 D34 -1.78010 0.00000 0.00000 0.00015 0.00015 -1.77995 D35 1.78874 0.00000 0.00000 0.00014 0.00014 1.78888 D36 0.45726 0.00000 0.00000 -0.00005 -0.00005 0.45721 D37 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00033 D38 -1.32334 0.00000 0.00000 0.00010 0.00010 -1.32324 D39 2.24551 0.00000 0.00000 0.00009 0.00009 2.24560 D40 -1.78796 0.00000 0.00000 -0.00006 -0.00006 -1.78803 D41 -2.24487 0.00000 0.00000 -0.00004 -0.00004 -2.24491 D42 2.71462 0.00000 0.00000 0.00009 0.00009 2.71471 D43 0.00028 0.00000 0.00000 0.00008 0.00008 0.00036 D44 1.78053 0.00000 0.00000 0.00011 0.00011 1.78064 D45 1.32362 0.00000 0.00000 0.00013 0.00013 1.32376 D46 -0.00007 0.00000 0.00000 0.00026 0.00026 0.00019 D47 -2.71441 0.00000 0.00000 0.00025 0.00025 -2.71416 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.304325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,12) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(10,14) 2.2748 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3671 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7648 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.958 -DE/DX = 0.0 ! ! A4 A(3,1,12) 102.0607 -DE/DX = 0.0 ! ! A5 A(4,1,12) 99.933 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.14 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7146 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3406 -DE/DX = 0.0 ! ! A9 A(4,6,7) 120.7123 -DE/DX = 0.0 ! ! A10 A(4,6,9) 118.3419 -DE/DX = 0.0 ! ! A11 A(7,6,9) 120.1413 -DE/DX = 0.0 ! ! A12 A(6,7,8) 120.962 -DE/DX = 0.0 ! ! A13 A(6,7,10) 121.7694 -DE/DX = 0.0 ! ! A14 A(6,7,11) 99.924 -DE/DX = 0.0 ! ! A15 A(8,7,10) 113.3657 -DE/DX = 0.0 ! ! A16 A(8,7,11) 102.0744 -DE/DX = 0.0 ! ! A17 A(7,10,14) 81.3744 -DE/DX = 0.0 ! ! A18 A(7,11,12) 109.8872 -DE/DX = 0.0 ! ! A19 A(7,11,13) 90.0739 -DE/DX = 0.0 ! ! A20 A(7,11,14) 89.5918 -DE/DX = 0.0 ! ! A21 A(10,11,12) 98.6025 -DE/DX = 0.0 ! ! A22 A(10,11,13) 117.0598 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.6493 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9054 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.2094 -DE/DX = 0.0 ! ! A26 A(1,12,11) 109.8876 -DE/DX = 0.0 ! ! A27 A(1,12,15) 89.6192 -DE/DX = 0.0 ! ! A28 A(1,12,16) 90.0641 -DE/DX = 0.0 ! ! A29 A(2,12,11) 98.6229 -DE/DX = 0.0 ! ! A30 A(2,12,15) 73.4708 -DE/DX = 0.0 ! ! A31 A(2,12,16) 117.0434 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.8998 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6492 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.2079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4692 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7099 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2668 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 109.9253 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -59.6316 -DE/DX = 0.0 ! ! D7 D(3,1,12,11) 176.8966 -DE/DX = 0.0 ! ! D8 D(3,1,12,15) -60.1665 -DE/DX = 0.0 ! ! D9 D(3,1,12,16) 54.0415 -DE/DX = 0.0 ! ! D10 D(4,1,12,11) 52.0456 -DE/DX = 0.0 ! ! D11 D(4,1,12,15) 174.9825 -DE/DX = 0.0 ! ! D12 D(4,1,12,16) -70.8095 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 0.0139 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) 169.7569 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -169.727 -DE/DX = 0.0 ! ! D16 D(5,4,6,9) 0.016 -DE/DX = 0.0 ! ! D17 D(4,6,7,8) 170.2633 -DE/DX = 0.0 ! ! D18 D(4,6,7,10) -33.4524 -DE/DX = 0.0 ! ! D19 D(4,6,7,11) 59.6159 -DE/DX = 0.0 ! ! D20 D(9,6,7,8) 0.7042 -DE/DX = 0.0 ! ! D21 D(9,6,7,10) 156.9886 -DE/DX = 0.0 ! ! D22 D(9,6,7,11) -109.9431 -DE/DX = 0.0 ! ! D23 D(6,7,10,14) 122.7277 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) -79.3397 -DE/DX = 0.0 ! ! D25 D(6,7,11,12) -52.092 -DE/DX = 0.0 ! ! D26 D(6,7,11,13) 70.7674 -DE/DX = 0.0 ! ! D27 D(6,7,11,14) -175.0232 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) -176.9487 -DE/DX = 0.0 ! ! D29 D(8,7,11,13) -54.0894 -DE/DX = 0.0 ! ! D30 D(8,7,11,14) 60.1201 -DE/DX = 0.0 ! ! D31 D(7,10,11,14) 123.3346 -DE/DX = 0.0 ! ! D32 D(7,11,12,1) 0.0284 -DE/DX = 0.0 ! ! D33 D(7,11,12,2) -26.1504 -DE/DX = 0.0 ! ! D34 D(7,11,12,15) -101.9923 -DE/DX = 0.0 ! ! D35 D(7,11,12,16) 102.4874 -DE/DX = 0.0 ! ! D36 D(10,11,12,1) 26.199 -DE/DX = 0.0 ! ! D37 D(10,11,12,2) 0.0202 -DE/DX = 0.0 ! ! D38 D(10,11,12,15) -75.8217 -DE/DX = 0.0 ! ! D39 D(10,11,12,16) 128.658 -DE/DX = 0.0 ! ! D40 D(13,11,12,1) -102.4428 -DE/DX = 0.0 ! ! D41 D(13,11,12,2) -128.6216 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 155.5365 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 0.0162 -DE/DX = 0.0 ! ! D44 D(14,11,12,1) 102.0168 -DE/DX = 0.0 ! ! D45 D(14,11,12,2) 75.838 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) -0.0039 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -155.5242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378801 1.412664 0.505525 2 1 0 0.076238 1.040515 1.479381 3 1 0 0.256868 2.482310 0.398063 4 6 0 1.255438 0.713859 -0.298842 5 1 0 1.829808 1.235072 -1.064228 6 6 0 1.264917 -0.697205 -0.298961 7 6 0 0.397549 -1.407801 0.505078 8 1 0 0.289902 -2.478956 0.397455 9 1 0 1.846444 -1.210546 -1.064264 10 1 0 0.089533 -1.039829 1.478800 11 6 0 -1.451420 -0.700404 -0.238882 12 6 0 -1.460690 0.681338 -0.238177 13 1 0 -1.293767 -1.251149 -1.158347 14 1 0 -1.966761 -1.260411 0.531345 15 1 0 -1.983580 1.233507 0.532631 16 1 0 -1.310706 1.235087 -1.157131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081923 1.811256 0.000000 4 C 1.379793 2.158540 2.147147 0.000000 5 H 2.145013 3.095610 2.483553 1.089669 0.000000 6 C 2.425685 2.755927 3.407539 1.411096 2.153701 7 C 2.820527 2.654573 3.894125 2.425634 3.390997 8 H 3.894135 3.688210 4.961376 3.407515 4.278063 9 H 3.391083 3.830279 4.278123 2.153716 2.445675 10 H 2.654367 2.080386 3.688015 2.755861 3.830238 11 C 2.892906 2.883915 3.667917 3.054638 3.897912 12 C 2.114630 2.332631 2.568717 2.717001 3.437493 13 H 3.558349 3.753165 4.331928 3.331434 3.993353 14 H 3.556355 3.219764 4.355485 3.869047 4.815311 15 H 2.369319 2.275177 2.568506 3.384172 4.134233 16 H 2.377055 2.985409 2.536037 2.755619 3.141888 6 7 8 9 10 6 C 0.000000 7 C 1.379765 0.000000 8 H 2.147157 1.081917 0.000000 9 H 1.089670 2.145003 2.483608 0.000000 10 H 2.158554 1.085547 1.811226 3.095651 0.000000 11 C 2.717004 2.114846 2.569119 3.437646 2.332418 12 C 3.054998 2.893093 3.668250 3.898562 2.883334 13 H 2.755406 2.377409 2.536934 3.141882 2.985417 14 H 3.383837 2.369046 2.568132 4.133883 2.274790 15 H 3.869358 3.556268 4.355384 4.815865 3.218864 16 H 3.332274 3.558923 4.332759 3.994665 3.752871 11 12 13 14 15 11 C 0.000000 12 C 1.381773 0.000000 13 H 1.083324 2.146877 0.000000 14 H 1.082790 2.149107 1.818809 0.000000 15 H 2.149055 1.082797 3.083629 2.493975 0.000000 16 H 2.146883 1.083332 2.486294 3.083646 1.818806 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 0.377975 1.410668 0.509643 2 1 0 0.062857 1.040363 1.480215 3 1 0 0.263082 2.480947 0.400736 4 6 0 1.259416 0.706918 -0.285105 5 1 0 1.844883 1.224832 -1.044296 6 6 0 1.261154 -0.704177 -0.284947 7 6 0 0.381252 -1.409857 0.509749 8 1 0 0.268900 -2.480425 0.401100 9 1 0 1.848101 -1.220840 -1.043849 10 1 0 0.064743 -1.040023 1.480035 11 6 0 -1.455651 -0.692466 -0.254261 12 6 0 -1.457348 0.689306 -0.253827 13 1 0 -1.291084 -1.244236 -1.171898 14 1 0 -1.982360 -1.249497 0.510415 15 1 0 -1.985508 1.244476 0.511210 16 1 0 -1.294395 1.242056 -1.171173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992136 3.8661025 2.4555855 ********************************************************************** 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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850783 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280321 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856134 Mulliken charges: 1 1 C -0.268414 2 H 0.149203 3 H 0.134659 4 C -0.153943 5 H 0.137506 6 C -0.153852 7 C -0.268500 8 H 0.134667 9 H 0.137501 10 H 0.149217 11 C -0.280321 12 C -0.280354 13 H 0.143861 14 H 0.137454 15 H 0.137449 16 H 0.143866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C -0.016437 6 C -0.016351 7 C 0.015383 11 C 0.000995 12 C 0.000961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1477 Tot= 0.5518 N-N= 1.440469751148D+02 E-N=-2.461438675075D+02 KE=-2.102705332753D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|SL7514|02-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.3788006581,1.4126640484,0.50552 46078|H,0.0762380796,1.0405150607,1.4793811615|H,0.2568676551,2.482310 1512,0.3980631915|C,1.2554382703,0.7138590097,-0.2988420041|H,1.829807 7326,1.2350720274,-1.0642275785|C,1.2649174785,-0.6972052201,-0.298960 9801|C,0.3975494954,-1.4078007228,0.5050780797|H,0.2899018638,-2.47895 55748,0.3974550283|H,1.8464442073,-1.2105460229,-1.0642635187|H,0.0895 326841,-1.0398288516,1.4787997623|C,-1.4514198311,-0.7004036073,-0.238 8822025|C,-1.4606904734,0.6813379,-0.2381774471|H,-1.2937667204,-1.251 1489697,-1.1583471462|H,-1.9667608943,-1.2604114024,0.531344659|H,-1.9 8357975,1.2335070265,0.5326311355|H,-1.3107064554,1.2350871477,-1.1571 307486||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.348e-00 9|RMSF=1.414e-005|Dipole=-0.2085344,-0.0013553,0.0603689|PG=C01 [X(C6H 10)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:30:59 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3788006581,1.4126640484,0.5055246078 H,0,0.0762380796,1.0405150607,1.4793811615 H,0,0.2568676551,2.4823101512,0.3980631915 C,0,1.2554382703,0.7138590097,-0.2988420041 H,0,1.8298077326,1.2350720274,-1.0642275785 C,0,1.2649174785,-0.6972052201,-0.2989609801 C,0,0.3975494954,-1.4078007228,0.5050780797 H,0,0.2899018638,-2.4789555748,0.3974550283 H,0,1.8464442073,-1.2105460229,-1.0642635187 H,0,0.0895326841,-1.0398288516,1.4787997623 C,0,-1.4514198311,-0.7004036073,-0.2388822025 C,0,-1.4606904734,0.6813379,-0.2381774471 H,0,-1.2937667204,-1.2511489697,-1.1583471462 H,0,-1.9667608943,-1.2604114024,0.531344659 H,0,-1.98357975,1.2335070265,0.5326311355 H,0,-1.3107064554,1.2350871477,-1.1571307486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3324 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.2748 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3671 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7648 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.958 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 102.0607 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 99.933 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.14 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7146 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3406 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 120.7123 calculate D2E/DX2 analytically ! ! A10 A(4,6,9) 118.3419 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 120.1413 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 120.962 calculate D2E/DX2 analytically ! ! A13 A(6,7,10) 121.7694 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 99.924 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 113.3657 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 102.0744 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 81.3744 calculate D2E/DX2 analytically ! ! A18 A(7,11,12) 109.8872 calculate D2E/DX2 analytically ! ! A19 A(7,11,13) 90.0739 calculate D2E/DX2 analytically ! ! A20 A(7,11,14) 89.5918 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 98.6025 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 117.0598 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.6493 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9054 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.2094 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 109.8876 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 89.6192 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 90.0641 calculate D2E/DX2 analytically ! ! A29 A(2,12,11) 98.6229 calculate D2E/DX2 analytically ! ! A30 A(2,12,15) 73.4708 calculate D2E/DX2 analytically ! ! A31 A(2,12,16) 117.0434 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.8998 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.6492 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.2079 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9739 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4692 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7099 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2668 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 109.9253 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -59.6316 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,11) 176.8966 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,15) -60.1665 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,16) 54.0415 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,11) 52.0456 calculate D2E/DX2 analytically ! ! D11 D(4,1,12,15) 174.9825 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,16) -70.8095 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 0.0139 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) 169.7569 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -169.727 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,9) 0.016 calculate D2E/DX2 analytically ! ! D17 D(4,6,7,8) 170.2633 calculate D2E/DX2 analytically ! ! D18 D(4,6,7,10) -33.4524 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,11) 59.6159 calculate D2E/DX2 analytically ! ! D20 D(9,6,7,8) 0.7042 calculate D2E/DX2 analytically ! ! D21 D(9,6,7,10) 156.9886 calculate D2E/DX2 analytically ! ! D22 D(9,6,7,11) -109.9431 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,14) 122.7277 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) -79.3397 calculate D2E/DX2 analytically ! ! D25 D(6,7,11,12) -52.092 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,13) 70.7674 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,14) -175.0232 calculate D2E/DX2 analytically ! ! D28 D(8,7,11,12) -176.9487 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,13) -54.0894 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,14) 60.1201 calculate D2E/DX2 analytically ! ! D31 D(7,10,11,14) 123.3346 calculate D2E/DX2 analytically ! ! D32 D(7,11,12,1) 0.0284 calculate D2E/DX2 analytically ! ! D33 D(7,11,12,2) -26.1504 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,15) -101.9923 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,16) 102.4874 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,1) 26.199 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,2) 0.0202 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -75.8217 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 128.658 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,1) -102.4428 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,2) -128.6216 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 155.5365 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 0.0162 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,1) 102.0168 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,2) 75.838 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -0.0039 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -155.5242 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378801 1.412664 0.505525 2 1 0 0.076238 1.040515 1.479381 3 1 0 0.256868 2.482310 0.398063 4 6 0 1.255438 0.713859 -0.298842 5 1 0 1.829808 1.235072 -1.064228 6 6 0 1.264917 -0.697205 -0.298961 7 6 0 0.397549 -1.407801 0.505078 8 1 0 0.289902 -2.478956 0.397455 9 1 0 1.846444 -1.210546 -1.064264 10 1 0 0.089533 -1.039829 1.478800 11 6 0 -1.451420 -0.700404 -0.238882 12 6 0 -1.460690 0.681338 -0.238177 13 1 0 -1.293767 -1.251149 -1.158347 14 1 0 -1.966761 -1.260411 0.531345 15 1 0 -1.983580 1.233507 0.532631 16 1 0 -1.310706 1.235087 -1.157131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081923 1.811256 0.000000 4 C 1.379793 2.158540 2.147147 0.000000 5 H 2.145013 3.095610 2.483553 1.089669 0.000000 6 C 2.425685 2.755927 3.407539 1.411096 2.153701 7 C 2.820527 2.654573 3.894125 2.425634 3.390997 8 H 3.894135 3.688210 4.961376 3.407515 4.278063 9 H 3.391083 3.830279 4.278123 2.153716 2.445675 10 H 2.654367 2.080386 3.688015 2.755861 3.830238 11 C 2.892906 2.883915 3.667917 3.054638 3.897912 12 C 2.114630 2.332631 2.568717 2.717001 3.437493 13 H 3.558349 3.753165 4.331928 3.331434 3.993353 14 H 3.556355 3.219764 4.355485 3.869047 4.815311 15 H 2.369319 2.275177 2.568506 3.384172 4.134233 16 H 2.377055 2.985409 2.536037 2.755619 3.141888 6 7 8 9 10 6 C 0.000000 7 C 1.379765 0.000000 8 H 2.147157 1.081917 0.000000 9 H 1.089670 2.145003 2.483608 0.000000 10 H 2.158554 1.085547 1.811226 3.095651 0.000000 11 C 2.717004 2.114846 2.569119 3.437646 2.332418 12 C 3.054998 2.893093 3.668250 3.898562 2.883334 13 H 2.755406 2.377409 2.536934 3.141882 2.985417 14 H 3.383837 2.369046 2.568132 4.133883 2.274790 15 H 3.869358 3.556268 4.355384 4.815865 3.218864 16 H 3.332274 3.558923 4.332759 3.994665 3.752871 11 12 13 14 15 11 C 0.000000 12 C 1.381773 0.000000 13 H 1.083324 2.146877 0.000000 14 H 1.082790 2.149107 1.818809 0.000000 15 H 2.149055 1.082797 3.083629 2.493975 0.000000 16 H 2.146883 1.083332 2.486294 3.083646 1.818806 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 0.377975 1.410668 0.509643 2 1 0 0.062857 1.040363 1.480215 3 1 0 0.263082 2.480947 0.400736 4 6 0 1.259416 0.706918 -0.285105 5 1 0 1.844883 1.224832 -1.044296 6 6 0 1.261154 -0.704177 -0.284947 7 6 0 0.381252 -1.409857 0.509749 8 1 0 0.268900 -2.480425 0.401100 9 1 0 1.848101 -1.220840 -1.043849 10 1 0 0.064743 -1.040023 1.480035 11 6 0 -1.455651 -0.692466 -0.254261 12 6 0 -1.457348 0.689306 -0.253827 13 1 0 -1.291084 -1.244236 -1.171898 14 1 0 -1.982360 -1.249497 0.510415 15 1 0 -1.985508 1.244476 0.511210 16 1 0 -1.294395 1.242056 -1.171173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992136 3.8661025 2.4555855 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 144.0469751148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Transition State Diels-Alder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205299 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-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=9.42D-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=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.25D-08 Max=3.72D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.89D-09 Max=9.30D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850783 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280321 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856134 Mulliken charges: 1 1 C -0.268414 2 H 0.149203 3 H 0.134659 4 C -0.153943 5 H 0.137506 6 C -0.153852 7 C -0.268500 8 H 0.134667 9 H 0.137501 10 H 0.149217 11 C -0.280321 12 C -0.280354 13 H 0.143861 14 H 0.137454 15 H 0.137449 16 H 0.143866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C -0.016437 6 C -0.016351 7 C 0.015383 11 C 0.000995 12 C 0.000961 APT charges: 1 1 C -0.219681 2 H 0.122224 3 H 0.154939 4 C -0.194488 5 H 0.154282 6 C -0.194231 7 C -0.219873 8 H 0.154945 9 H 0.154274 10 H 0.122233 11 C -0.303719 12 C -0.303819 13 H 0.135700 14 H 0.150705 15 H 0.150704 16 H 0.135732 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057482 4 C -0.040207 6 C -0.039957 7 C 0.057305 11 C -0.017314 12 C -0.017384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1477 Tot= 0.5518 N-N= 1.440469751148D+02 E-N=-2.461438675072D+02 KE=-2.102705332701D+01 Exact polarizability: 62.761 -0.007 67.157 -6.717 -0.009 33.556 Approx polarizability: 52.478 -0.010 60.151 -7.645 -0.009 24.970 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 --- -948.5506 -3.3133 -1.3653 -0.1330 -0.0062 2.1417 Low frequencies --- 5.0649 145.1004 200.5379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5144565 4.9015786 3.6316526 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 -- -948.5506 145.1004 200.5379 Red. masses -- 6.8311 2.0456 4.7246 Frc consts -- 3.6213 0.0254 0.1119 IR Inten -- 15.7368 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 9 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 15 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3348 355.0697 406.8800 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 8 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 9 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 10 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 13 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 15 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.5166 592.4201 662.0079 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5603 3.2311 5.9887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 8 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 9 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9508 796.7995 863.1642 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7857 0.0022 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 13 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 14 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0180 924.2210 927.0603 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8698 26.7995 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 13 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 14 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6883 973.5461 1035.6151 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4536 2.0752 0.7628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 9 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8379 1092.3032 1092.6843 Red. masses -- 1.4826 1.2136 1.3311 Frc consts -- 0.9591 0.8532 0.9364 IR Inten -- 10.1524 111.1886 2.3289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.05 0.02 0.05 -0.06 -0.03 -0.04 2 1 0.15 -0.31 -0.10 -0.31 -0.04 -0.10 0.34 0.14 0.15 3 1 -0.39 0.05 0.28 -0.24 -0.04 -0.14 0.34 0.03 0.10 4 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.02 0.01 5 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 6 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.00 7 6 0.01 0.10 0.04 0.06 -0.02 0.05 0.06 -0.03 0.03 8 1 0.39 0.05 -0.28 -0.27 0.04 -0.15 -0.31 0.03 -0.09 9 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 10 1 -0.15 -0.31 0.10 -0.35 0.06 -0.12 -0.30 0.13 -0.14 11 6 0.03 0.00 0.01 0.05 -0.01 0.02 0.08 -0.01 0.02 12 6 -0.03 0.00 -0.01 0.04 0.01 0.02 -0.09 -0.01 -0.02 13 1 -0.20 0.04 -0.05 -0.38 0.08 -0.11 -0.32 0.01 -0.06 14 1 -0.13 0.02 -0.08 -0.32 0.08 -0.16 -0.25 0.09 -0.12 15 1 0.13 0.02 0.08 -0.29 -0.07 -0.15 0.28 0.10 0.14 16 1 0.20 0.04 0.05 -0.35 -0.08 -0.10 0.37 0.02 0.08 22 23 24 A A A Frequencies -- 1132.4265 1176.4515 1247.8487 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3242 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 8 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 9 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0755 1306.1306 1324.1636 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3227 23.8729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 3 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 4 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2308 1388.7029 1443.9626 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6795 15.5378 1.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 3 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 7 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 8 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8637 1609.6722 2704.6841 Red. masses -- 8.9514 7.0476 1.0872 Frc consts -- 13.6007 10.7588 4.6859 IR Inten -- 1.6018 0.1673 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 3 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 4 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 9 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 10 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7079 2711.7491 2735.8093 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4346 10.0230 86.9670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 0.01 0.01 -0.03 3 1 0.05 -0.36 0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 9 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 10 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 13 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 0.06 -0.27 -0.39 14 1 0.03 0.03 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 16 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0795 2758.4297 2762.5914 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9005 90.7290 28.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 3 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 9 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 10 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 13 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 14 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7507 2771.6704 2774.1314 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.1087 24.7862 140.9688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 3 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 8 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 9 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 10 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 11 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 13 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 14 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 15 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 16 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24178 466.81153 734.95352 X 0.99964 -0.00051 -0.02686 Y 0.00051 1.00000 -0.00003 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39921 3.86610 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.2 (Joules/Mol) 81.09373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.53 391.83 510.87 585.41 (Kelvin) 672.65 852.36 952.48 1025.78 1146.42 1241.90 1292.05 1329.75 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 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= 0.099767 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 24.776 77.508 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 11.933 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 0.128988D-45 -45.889452 -105.664368 Total V=0 0.356938D+14 13.552592 31.205997 Vib (Bot) 0.328612D-58 -58.483316 -134.662812 Vib (Bot) 1 0.139939D+01 0.145937 0.336033 Vib (Bot) 2 0.994098D+00 -0.002571 -0.005919 Vib (Bot) 3 0.708799D+00 -0.149477 -0.344183 Vib (Bot) 4 0.517897D+00 -0.285757 -0.657979 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 6 0.361542D+00 -0.441842 -1.017378 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909343D+01 0.958728 2.207553 Vib (V=0) 1 0.198603D+01 0.297985 0.686137 Vib (V=0) 2 0.161276D+01 0.207569 0.477946 Vib (V=0) 3 0.136741D+01 0.135898 0.312917 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116329D+01 0.065689 0.151254 Vib (V=0) 6 0.111702D+01 0.048061 0.110663 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 0.134297D+06 5.128067 11.807811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031108 -0.000012126 -0.000011770 2 1 0.000006448 0.000000891 0.000003673 3 1 0.000000423 -0.000001293 -0.000000295 4 6 -0.000025148 0.000038431 0.000015636 5 1 0.000004702 0.000002309 0.000004614 6 6 -0.000023004 -0.000028185 0.000009700 7 6 0.000020454 0.000009326 -0.000005622 8 1 -0.000000157 0.000001849 -0.000005263 9 1 0.000001599 -0.000001564 0.000001913 10 1 0.000019135 -0.000002943 0.000015028 11 6 -0.000005153 0.000032707 -0.000005946 12 6 -0.000004119 -0.000040986 -0.000011536 13 1 -0.000005444 -0.000002487 -0.000000051 14 1 -0.000013290 0.000002957 -0.000006419 15 1 -0.000000015 0.000001477 -0.000002507 16 1 -0.000007538 -0.000000361 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040986 RMS 0.000014142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036558 RMS 0.000006396 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 --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54360 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 0.56915 0.51738 -0.21228 -0.19267 0.17147 A17 R7 R15 D21 R3 1 0.16756 0.15589 -0.15365 0.15359 -0.13787 Angle between quadratic step and forces= 72.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026434 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60743 -0.00004 0.00000 -0.00005 -0.00005 2.60738 R4 3.99607 0.00001 0.00000 0.00019 0.00019 3.99626 R5 4.40803 0.00001 0.00000 0.00035 0.00035 4.40839 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R8 2.60738 -0.00002 0.00000 0.00000 0.00000 2.60738 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 3.99648 0.00000 0.00000 -0.00022 -0.00022 3.99626 R13 4.40763 0.00001 0.00000 0.00075 0.00075 4.40839 R14 4.29873 0.00001 0.00000 0.00114 0.00114 4.29987 R15 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A3 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78130 0.00000 0.00000 0.00005 0.00005 1.78134 A5 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A8 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A13 2.12528 0.00000 0.00000 -0.00007 -0.00007 2.12521 A14 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A16 1.78154 0.00000 0.00000 -0.00019 -0.00019 1.78134 A17 1.42025 0.00000 0.00000 -0.00031 -0.00031 1.41994 A18 1.91789 0.00000 0.00000 0.00000 0.00000 1.91790 A19 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A20 1.56367 0.00000 0.00000 0.00034 0.00034 1.56401 A21 1.72094 0.00000 0.00000 0.00019 0.00019 1.72113 A22 2.04308 0.00000 0.00000 -0.00011 -0.00011 2.04297 A23 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A24 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A25 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A26 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A27 1.56415 0.00000 0.00000 -0.00014 -0.00014 1.56401 A28 1.57191 0.00000 0.00000 0.00017 0.00017 1.57209 A29 1.72129 0.00000 0.00000 -0.00016 -0.00016 1.72113 A30 1.28231 0.00000 0.00000 0.00005 0.00005 1.28235 A31 2.04279 0.00000 0.00000 0.00017 0.00017 2.04296 A32 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99330 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 -2.73971 0.00000 0.00000 0.00018 0.00018 -2.73953 D2 0.58415 0.00000 0.00000 0.00010 0.00010 0.58425 D3 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 D4 -2.97172 0.00000 0.00000 0.00012 0.00012 -2.97159 D5 1.91856 0.00000 0.00000 0.00016 0.00016 1.91871 D6 -1.04077 0.00000 0.00000 0.00008 0.00008 -1.04069 D7 3.08743 0.00000 0.00000 0.00042 0.00042 3.08785 D8 -1.05010 0.00000 0.00000 0.00039 0.00039 -1.04971 D9 0.94320 0.00000 0.00000 0.00034 0.00034 0.94354 D10 0.90837 0.00000 0.00000 0.00045 0.00045 0.90882 D11 3.05402 0.00000 0.00000 0.00042 0.00042 3.05444 D12 -1.23586 0.00000 0.00000 0.00037 0.00037 -1.23549 D13 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D14 2.96282 0.00000 0.00000 -0.00020 -0.00020 2.96261 D15 -2.96229 0.00000 0.00000 -0.00032 -0.00032 -2.96261 D16 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D17 2.97165 0.00000 0.00000 -0.00006 -0.00006 2.97159 D18 -0.58385 0.00000 0.00000 -0.00040 -0.00040 -0.58425 D19 1.04049 0.00000 0.00000 0.00020 0.00020 1.04069 D20 0.01229 0.00000 0.00000 -0.00010 -0.00010 0.01219 D21 2.73997 0.00000 0.00000 -0.00044 -0.00044 2.73953 D22 -1.91887 0.00000 0.00000 0.00016 0.00016 -1.91871 D23 2.14200 0.00000 0.00000 0.00014 0.00014 2.14214 D24 -1.38474 0.00000 0.00000 -0.00019 -0.00019 -1.38493 D25 -0.90918 0.00000 0.00000 0.00035 0.00035 -0.90882 D26 1.23512 0.00000 0.00000 0.00037 0.00037 1.23549 D27 -3.05473 0.00000 0.00000 0.00028 0.00028 -3.05445 D28 -3.08834 0.00000 0.00000 0.00048 0.00048 -3.08785 D29 -0.94404 0.00000 0.00000 0.00050 0.00050 -0.94354 D30 1.04929 0.00000 0.00000 0.00041 0.00041 1.04971 D31 2.15259 0.00000 0.00000 0.00044 0.00044 2.15304 D32 0.00050 0.00000 0.00000 -0.00049 -0.00049 0.00000 D33 -0.45641 0.00000 0.00000 -0.00037 -0.00037 -0.45678 D34 -1.78010 0.00000 0.00000 -0.00033 -0.00033 -1.78043 D35 1.78874 0.00000 0.00000 -0.00027 -0.00027 1.78847 D36 0.45726 0.00000 0.00000 -0.00048 -0.00048 0.45678 D37 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D38 -1.32334 0.00000 0.00000 -0.00031 -0.00031 -1.32365 D39 2.24551 0.00000 0.00000 -0.00026 -0.00026 2.24525 D40 -1.78796 0.00000 0.00000 -0.00050 -0.00050 -1.78847 D41 -2.24487 0.00000 0.00000 -0.00038 -0.00038 -2.24525 D42 2.71462 0.00000 0.00000 -0.00033 -0.00033 2.71429 D43 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D44 1.78053 0.00000 0.00000 -0.00010 -0.00010 1.78043 D45 1.32362 0.00000 0.00000 0.00003 0.00003 1.32365 D46 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D47 -2.71441 0.00000 0.00000 0.00012 0.00012 -2.71429 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.562066D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,12) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(10,14) 2.2748 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3671 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7648 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.958 -DE/DX = 0.0 ! ! A4 A(3,1,12) 102.0607 -DE/DX = 0.0 ! ! A5 A(4,1,12) 99.933 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.14 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7146 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3406 -DE/DX = 0.0 ! ! A9 A(4,6,7) 120.7123 -DE/DX = 0.0 ! ! A10 A(4,6,9) 118.3419 -DE/DX = 0.0 ! ! A11 A(7,6,9) 120.1413 -DE/DX = 0.0 ! ! A12 A(6,7,8) 120.962 -DE/DX = 0.0 ! ! A13 A(6,7,10) 121.7694 -DE/DX = 0.0 ! ! A14 A(6,7,11) 99.924 -DE/DX = 0.0 ! ! A15 A(8,7,10) 113.3657 -DE/DX = 0.0 ! ! A16 A(8,7,11) 102.0744 -DE/DX = 0.0 ! ! A17 A(7,10,14) 81.3744 -DE/DX = 0.0 ! ! A18 A(7,11,12) 109.8872 -DE/DX = 0.0 ! ! A19 A(7,11,13) 90.0739 -DE/DX = 0.0 ! ! A20 A(7,11,14) 89.5918 -DE/DX = 0.0 ! ! A21 A(10,11,12) 98.6025 -DE/DX = 0.0 ! ! A22 A(10,11,13) 117.0598 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.6493 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9054 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.2094 -DE/DX = 0.0 ! ! A26 A(1,12,11) 109.8876 -DE/DX = 0.0 ! ! A27 A(1,12,15) 89.6192 -DE/DX = 0.0 ! ! A28 A(1,12,16) 90.0641 -DE/DX = 0.0 ! ! A29 A(2,12,11) 98.6229 -DE/DX = 0.0 ! ! A30 A(2,12,15) 73.4708 -DE/DX = 0.0 ! ! A31 A(2,12,16) 117.0434 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.8998 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6492 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.2079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4692 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7099 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2668 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 109.9253 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -59.6316 -DE/DX = 0.0 ! ! D7 D(3,1,12,11) 176.8966 -DE/DX = 0.0 ! ! D8 D(3,1,12,15) -60.1665 -DE/DX = 0.0 ! ! D9 D(3,1,12,16) 54.0415 -DE/DX = 0.0 ! ! D10 D(4,1,12,11) 52.0456 -DE/DX = 0.0 ! ! D11 D(4,1,12,15) 174.9825 -DE/DX = 0.0 ! ! D12 D(4,1,12,16) -70.8095 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 0.0139 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) 169.7569 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -169.727 -DE/DX = 0.0 ! ! D16 D(5,4,6,9) 0.016 -DE/DX = 0.0 ! ! D17 D(4,6,7,8) 170.2633 -DE/DX = 0.0 ! ! D18 D(4,6,7,10) -33.4524 -DE/DX = 0.0 ! ! D19 D(4,6,7,11) 59.6159 -DE/DX = 0.0 ! ! D20 D(9,6,7,8) 0.7042 -DE/DX = 0.0 ! ! D21 D(9,6,7,10) 156.9886 -DE/DX = 0.0 ! ! D22 D(9,6,7,11) -109.9431 -DE/DX = 0.0 ! ! D23 D(6,7,10,14) 122.7277 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) -79.3397 -DE/DX = 0.0 ! ! D25 D(6,7,11,12) -52.092 -DE/DX = 0.0 ! ! D26 D(6,7,11,13) 70.7674 -DE/DX = 0.0 ! ! D27 D(6,7,11,14) -175.0232 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) -176.9487 -DE/DX = 0.0 ! ! D29 D(8,7,11,13) -54.0894 -DE/DX = 0.0 ! ! D30 D(8,7,11,14) 60.1201 -DE/DX = 0.0 ! ! D31 D(7,10,11,14) 123.3346 -DE/DX = 0.0 ! ! D32 D(7,11,12,1) 0.0284 -DE/DX = 0.0 ! ! D33 D(7,11,12,2) -26.1504 -DE/DX = 0.0 ! ! D34 D(7,11,12,15) -101.9923 -DE/DX = 0.0 ! ! D35 D(7,11,12,16) 102.4874 -DE/DX = 0.0 ! ! D36 D(10,11,12,1) 26.199 -DE/DX = 0.0 ! ! D37 D(10,11,12,2) 0.0202 -DE/DX = 0.0 ! ! D38 D(10,11,12,15) -75.8217 -DE/DX = 0.0 ! ! D39 D(10,11,12,16) 128.658 -DE/DX = 0.0 ! ! D40 D(13,11,12,1) -102.4428 -DE/DX = 0.0 ! ! D41 D(13,11,12,2) -128.6216 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 155.5365 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 0.0162 -DE/DX = 0.0 ! ! D44 D(14,11,12,1) 102.0168 -DE/DX = 0.0 ! ! D45 D(14,11,12,2) 75.838 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) -0.0039 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -155.5242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|SL7514|02-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.3788006581,1.4126640484,0.5055246078|H,0.0762 380796,1.0405150607,1.4793811615|H,0.2568676551,2.4823101512,0.3980631 915|C,1.2554382703,0.7138590097,-0.2988420041|H,1.8298077326,1.2350720 274,-1.0642275785|C,1.2649174785,-0.6972052201,-0.2989609801|C,0.39754 94954,-1.4078007228,0.5050780797|H,0.2899018638,-2.4789555748,0.397455 0283|H,1.8464442073,-1.2105460229,-1.0642635187|H,0.0895326841,-1.0398 288516,1.4787997623|C,-1.4514198311,-0.7004036073,-0.2388822025|C,-1.4 606904734,0.6813379,-0.2381774471|H,-1.2937667204,-1.2511489697,-1.158 3471462|H,-1.9667608943,-1.2604114024,0.531344659|H,-1.98357975,1.2335 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:31:03 2017.