Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\PSRWDATSOPT2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq ram1 scf=qc geom=connectivity genc hk ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,8=3,35=1,38=5/8; 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=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,8=3,35=1,38=5/8; 7//1,2,3,16; 1/5=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; ----------- PSRWDATSOPT ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42867 -1.42935 0.52004 H 0.05523 -1.03901 1.47829 H 0.31736 -2.51477 0.39153 C 1.24375 -0.70918 -0.29481 H 1.80993 -1.20972 -1.09722 C 1.24119 0.71351 -0.29459 H 1.80562 1.21628 -1.09681 C 0.42354 1.43045 0.52054 H 0.05083 1.03783 1.47821 H 0.30851 2.51553 0.39258 C -1.49275 0.67622 -0.2534 H -1.96862 1.24783 0.55648 H -1.27111 1.24764 -1.16572 C -1.49036 -0.68097 -0.25279 H -1.26757 -1.25228 -1.1649 H -1.96437 -1.25342 0.55761 The following ModRedundant input section has been read: B 1 14 D B 8 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.359 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4227 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1022 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.359 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1001 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3572 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0991 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7129 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5388 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 83.6373 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9409 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.9242 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 97.6007 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.2591 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.92 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.0739 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.0716 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.9187 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.2638 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.5263 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9416 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 97.5964 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7345 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 83.6149 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.9134 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 86.5392 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 86.4522 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9463 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.3651 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 121.3501 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 121.3273 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.9907 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 86.4389 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 86.562 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 121.3184 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 121.3438 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.3649 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.6222 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -26.5702 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.2535 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.5542 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.0994 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 60.7082 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 70.1482 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.7415 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -52.0374 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -175.8733 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -53.7631 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 61.941 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -51.933 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.1773 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.1187 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -170.1204 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0029 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0045 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.1189 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 26.506 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -169.5718 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -60.7417 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -163.6794 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.2428 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.0729 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 174.1944 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.1004 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 52.0178 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 52.1275 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.8327 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -70.0491 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -61.8693 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 53.836 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.9541 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0469 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -98.325 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 98.3974 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -98.4358 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 163.2861 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0084 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 98.2223 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0557 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -163.3334 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428665 -1.429350 0.520041 2 1 0 0.055226 -1.039013 1.478289 3 1 0 0.317363 -2.514770 0.391531 4 6 0 1.243750 -0.709184 -0.294806 5 1 0 1.809929 -1.209720 -1.097224 6 6 0 1.241185 0.713508 -0.294586 7 1 0 1.805621 1.216284 -1.096810 8 6 0 0.423537 1.430453 0.520539 9 1 0 0.050833 1.037833 1.478211 10 1 0 0.308512 2.515529 0.392583 11 6 0 -1.492748 0.676222 -0.253404 12 1 0 -1.968617 1.247830 0.556481 13 1 0 -1.271108 1.247638 -1.165720 14 6 0 -1.490359 -0.680967 -0.252792 15 1 0 -1.267573 -1.252280 -1.164898 16 1 0 -1.964373 -1.253422 0.557606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100027 0.000000 3 H 1.098654 1.851383 0.000000 4 C 1.359036 2.159917 2.142287 0.000000 5 H 2.138147 3.121120 2.479375 1.102257 0.000000 6 C 2.432210 2.760600 3.427241 1.422694 2.160209 7 H 3.392579 3.844656 4.283787 2.160170 2.426008 8 C 2.859808 2.674173 3.948759 2.432197 3.392603 9 H 2.673544 2.076851 3.724634 2.760201 3.844318 10 H 3.948766 3.725276 5.030307 3.427236 4.283837 11 C 2.953554 2.887389 3.724899 3.067488 3.895701 12 H 3.593825 3.189878 4.405686 3.856669 4.801219 13 H 3.591279 3.738812 4.370811 3.303355 3.941585 14 C 2.200000 2.348121 2.654401 2.734577 3.447397 15 H 2.397415 2.963396 2.555068 2.712703 3.078540 16 H 2.399790 2.229890 2.612451 3.363756 4.121375 6 7 8 9 10 6 C 0.000000 7 H 1.102241 0.000000 8 C 1.359039 2.138187 0.000000 9 H 2.159846 3.121195 1.100088 0.000000 10 H 2.142279 2.479448 1.098633 1.851640 0.000000 11 C 2.734497 3.447062 2.200000 2.347743 2.654221 12 H 3.363427 4.120587 2.399384 2.229768 2.611367 13 H 2.712155 3.077660 2.397647 2.963430 2.555593 14 C 3.067188 3.895563 2.952818 2.885467 3.724249 15 H 3.303881 3.942457 3.591324 3.737491 4.371061 16 H 3.856248 4.800979 3.592586 3.187227 4.404342 11 12 13 14 15 11 C 0.000000 12 H 1.099591 0.000000 13 H 1.099073 1.858089 0.000000 14 C 1.357191 2.145673 2.145000 0.000000 15 H 2.144911 3.115310 2.499921 1.099077 0.000000 16 H 2.145622 2.501256 3.115408 1.099609 1.858104 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 0.428664 -1.429350 0.520041 2 1 0 0.055225 -1.039013 1.478289 3 1 0 0.317361 -2.514770 0.391531 4 6 0 1.243750 -0.709185 -0.294806 5 1 0 1.809928 -1.209722 -1.097224 6 6 0 1.241186 0.713507 -0.294586 7 1 0 1.805622 1.216282 -1.096810 8 6 0 0.423538 1.430453 0.520539 9 1 0 0.050834 1.037833 1.478211 10 1 0 0.308514 2.515529 0.392583 11 6 0 -1.492747 0.676223 -0.253404 12 1 0 -1.968616 1.247832 0.556481 13 1 0 -1.271107 1.247639 -1.165720 14 6 0 -1.490359 -0.680966 -0.252792 15 1 0 -1.267574 -1.252279 -1.164898 16 1 0 -1.964374 -1.253420 0.557606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196559 3.7941539 2.4166609 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9669927866 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. Keep J ints in memory in canonical form, NReq=882618. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=5.64D-04 Max=6.39D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-04 Max=1.30D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.16D-05 Max=7.77D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-06 Max=9.56D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.66D-07 Max=7.17D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.02D-08 Max=1.00D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-09 Max=1.80D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.57D-10 Max=1.61D-09 NDo= 1 Linear equations converged to 2.404D-09 2.404D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -9.79D-03 DF= -2.23D-08 DXR= 9.89D-03 DFR= 9.85D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.85D-06 Max=8.38D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.05D-07 Max=2.33D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.24D-08 Max=2.48D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.50D-09 Max=4.06D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.97D-10 Max=5.20D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.19D-10 Max=5.96D-10 NDo= 1 Linear equations converged to 6.110D-10 6.110D-09 after 5 iterations. SCF Done: E(RAM1) = 0.107453635144 a.u. after 6 cycles Convg = 0.3715D-07 28 Fock formations. S**2 = 0.0000 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.93D-03 Max=3.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.56D-04 Max=5.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.32D-05 Max=7.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.73D-05 Max=1.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.22D-06 Max=1.53D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.06D-07 Max=2.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.77D-08 Max=6.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.07D-08 Max=9.94D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=9.53D-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 -- -1.36484 -1.17903 -1.11575 -0.88813 -0.80714 Alpha occ. eigenvalues -- -0.68738 -0.62037 -0.58473 -0.53731 -0.51325 Alpha occ. eigenvalues -- -0.50273 -0.46201 -0.45513 -0.43832 -0.42431 Alpha occ. eigenvalues -- -0.33279 -0.32733 Alpha virt. eigenvalues -- 0.02104 0.04183 0.10182 0.15066 0.15443 Alpha virt. eigenvalues -- 0.15581 0.16172 0.16757 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20779 0.20782 0.21364 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176980 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.886922 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159973 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878427 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159984 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.878424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.177011 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886906 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894272 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893269 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888833 0.000000 0.000000 0.000000 14 C 0.000000 4.221288 0.000000 0.000000 15 H 0.000000 0.000000 0.888837 0.000000 16 H 0.000000 0.000000 0.000000 0.893287 Mulliken charges: 1 1 C -0.176980 2 H 0.113078 3 H 0.105689 4 C -0.159973 5 H 0.121573 6 C -0.159984 7 H 0.121576 8 C -0.177011 9 H 0.113094 10 H 0.105728 11 C -0.221275 12 H 0.106731 13 H 0.111167 14 C -0.221288 15 H 0.111163 16 H 0.106713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041787 4 C -0.038400 6 C -0.038407 8 C 0.041811 11 C -0.003377 14 C -0.003413 APT charges: 1 1 C -0.176980 2 H 0.113078 3 H 0.105689 4 C -0.159973 5 H 0.121573 6 C -0.159984 7 H 0.121576 8 C -0.177011 9 H 0.113094 10 H 0.105728 11 C -0.221275 12 H 0.106731 13 H 0.111167 14 C -0.221288 15 H 0.111163 16 H 0.106713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041787 4 C -0.038400 6 C -0.038407 8 C 0.041811 11 C -0.003377 14 C -0.003413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3904 Y= -0.0006 Z= 0.1424 Tot= 0.4155 N-N= 1.419669927866D+02 E-N=-2.398384935745D+02 KE=-2.139948634959D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.468 -0.034 61.333 -12.444 -0.025 29.370 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 0.018728559 -0.007249721 0.007531139 2 1 0.000009830 0.000015244 -0.000050397 3 1 0.000006847 -0.000004236 -0.000011914 4 6 -0.000077549 0.000004647 0.000081965 5 1 -0.000000818 -0.000003988 -0.000030427 6 6 -0.000055188 -0.000004474 0.000104695 7 1 0.000009045 0.000014537 -0.000028456 8 6 0.018678686 0.007260140 0.007532778 9 1 0.000049306 0.000037123 -0.000060113 10 1 0.000005901 0.000008482 0.000006238 11 6 -0.018624957 -0.007334327 -0.007511257 12 1 -0.000016306 0.000005399 0.000008300 13 1 -0.000002569 -0.000002299 -0.000023287 14 6 -0.018742655 0.007264821 -0.007542360 15 1 0.000027107 -0.000008072 -0.000012629 16 1 0.000004759 -0.000003278 0.000005725 ------------------------------------------------------------------- Cartesian Forces: Max 0.018742655 RMS 0.006185458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021135542 RMS 0.003189335 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01835 0.00177 0.00953 0.01263 0.01802 Eigenvalues --- 0.01837 0.02071 0.02378 0.02572 0.02597 Eigenvalues --- 0.02818 0.03460 0.03552 0.04288 0.04733 Eigenvalues --- 0.04858 0.05057 0.05215 0.05248 0.05362 Eigenvalues --- 0.06397 0.06423 0.08559 0.09715 0.11587 Eigenvalues --- 0.11722 0.12078 0.15457 0.34676 0.34681 Eigenvalues --- 0.34751 0.34776 0.35373 0.36042 0.36864 Eigenvalues --- 0.37155 0.37249 0.37544 0.48676 0.66484 Eigenvalues --- 0.66722 0.75503 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D2 1 -0.50703 -0.50669 -0.23907 0.23880 -0.22881 D20 D1 D23 A3 A17 1 0.22869 -0.18554 0.18542 0.14485 0.14481 RFO step: Lambda0=1.441560886D-02 Lambda=-4.87585970D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03254845 RMS(Int)= 0.00225298 Iteration 2 RMS(Cart)= 0.00176239 RMS(Int)= 0.00132192 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00132191 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07875 -0.00004 0.00000 0.00145 0.00145 2.08019 R2 2.07615 0.00000 0.00000 0.00064 0.00064 2.07680 R3 2.56821 0.00038 0.00000 0.02842 0.02875 2.59696 R4 4.15740 0.02111 0.00000 -0.15052 -0.15074 4.00666 R5 2.08296 0.00002 0.00000 -0.00083 -0.00083 2.08213 R6 2.68850 0.00085 0.00000 -0.03303 -0.03239 2.65611 R7 2.08293 0.00003 0.00000 -0.00081 -0.00081 2.08212 R8 2.56821 0.00037 0.00000 0.02841 0.02873 2.59694 R9 2.07887 -0.00008 0.00000 0.00137 0.00137 2.08023 R10 2.07611 0.00001 0.00000 0.00066 0.00066 2.07677 R11 4.15740 0.02114 0.00000 -0.15030 -0.15052 4.00688 R12 2.07793 0.00002 0.00000 0.00095 0.00095 2.07888 R13 2.07695 0.00002 0.00000 0.00104 0.00104 2.07799 R14 2.56472 -0.00087 0.00000 0.03226 0.03162 2.59634 R15 2.07695 0.00002 0.00000 0.00105 0.00105 2.07800 R16 2.07796 0.00000 0.00000 0.00094 0.00094 2.07890 A1 2.00212 0.00001 0.00000 -0.00009 -0.00148 2.00064 A2 2.13870 -0.00026 0.00000 -0.01722 -0.02195 2.11675 A3 1.45975 0.00020 0.00000 0.09098 0.09189 1.55164 A4 2.11082 0.00021 0.00000 -0.01122 -0.01182 2.09900 A5 1.77891 -0.00058 0.00000 -0.01604 -0.01619 1.76272 A6 1.70345 0.00046 0.00000 0.03163 0.03215 1.73560 A7 2.09892 -0.00035 0.00000 -0.00723 -0.00702 2.09190 A8 2.12791 0.00070 0.00000 -0.01450 -0.01518 2.11273 A9 2.04332 -0.00028 0.00000 0.01817 0.01843 2.06175 A10 2.04328 -0.00028 0.00000 0.01819 0.01845 2.06173 A11 2.12788 0.00069 0.00000 -0.01448 -0.01516 2.11272 A12 2.09900 -0.00035 0.00000 -0.00727 -0.00706 2.09194 A13 2.13849 -0.00025 0.00000 -0.01708 -0.02181 2.11668 A14 2.11083 0.00021 0.00000 -0.01118 -0.01178 2.09905 A15 1.70338 0.00045 0.00000 0.03145 0.03197 1.73535 A16 2.00249 -0.00001 0.00000 -0.00028 -0.00169 2.00080 A17 1.45936 0.00022 0.00000 0.09117 0.09207 1.55142 A18 1.77872 -0.00057 0.00000 -0.01575 -0.01589 1.76283 A19 1.51039 0.00049 0.00000 0.05415 0.05488 1.56527 A20 1.50888 0.00051 0.00000 0.07534 0.07615 1.58503 A21 1.91893 -0.00117 0.00000 0.00086 0.00058 1.91950 A22 2.01350 0.00000 0.00000 -0.00056 -0.00565 2.00786 A23 2.11796 0.00030 0.00000 -0.01626 -0.01781 2.10015 A24 2.11756 -0.00023 0.00000 -0.01872 -0.02159 2.09597 A25 1.91970 -0.00120 0.00000 0.00025 -0.00003 1.91967 A26 1.50864 0.00051 0.00000 0.07552 0.07633 1.58497 A27 1.51079 0.00049 0.00000 0.05410 0.05481 1.56560 A28 2.11741 -0.00022 0.00000 -0.01863 -0.02147 2.09594 A29 2.11785 0.00030 0.00000 -0.01625 -0.01777 2.10008 A30 2.01350 0.00000 0.00000 -0.00065 -0.00573 2.00776 D1 2.85575 -0.00010 0.00000 -0.12244 -0.12183 2.73391 D2 -0.46374 0.00032 0.00000 -0.14471 -0.14354 -0.60728 D3 -0.00442 0.00008 0.00000 0.00219 0.00185 -0.00257 D4 2.95928 0.00050 0.00000 -0.02008 -0.01985 2.93942 D5 -1.90414 0.00040 0.00000 0.00411 0.00407 -1.90007 D6 1.05956 0.00082 0.00000 -0.01816 -0.01764 1.04192 D7 1.22432 0.00026 0.00000 -0.00978 -0.00838 1.21593 D8 -2.92764 0.00003 0.00000 -0.00029 0.00006 -2.92758 D9 -0.90822 -0.00007 0.00000 -0.01354 -0.01162 -0.91984 D10 -3.06957 0.00032 0.00000 0.00710 0.00752 -3.06205 D11 -0.93834 0.00009 0.00000 0.01658 0.01597 -0.92238 D12 1.08107 -0.00001 0.00000 0.00333 0.00429 1.08536 D13 -0.90640 0.00052 0.00000 0.00116 0.00085 -0.90555 D14 1.22482 0.00030 0.00000 0.01065 0.00929 1.23412 D15 -3.03894 0.00020 0.00000 -0.00260 -0.00239 -3.04133 D16 -2.96916 -0.00039 0.00000 0.02401 0.02382 -2.94534 D17 0.00005 0.00000 0.00000 0.00001 0.00002 0.00007 D18 -0.00008 0.00001 0.00000 0.00008 0.00008 0.00001 D19 2.96914 0.00040 0.00000 -0.02392 -0.02372 2.94541 D20 0.46262 -0.00029 0.00000 0.14512 0.14396 0.60657 D21 -2.95959 -0.00050 0.00000 0.02012 0.01990 -2.93968 D22 -1.06014 -0.00081 0.00000 0.01847 0.01795 -1.04220 D23 -2.85674 0.00013 0.00000 0.12279 0.12218 -2.73456 D24 0.00424 -0.00008 0.00000 -0.00221 -0.00187 0.00237 D25 1.90368 -0.00039 0.00000 -0.00387 -0.00383 1.89985 D26 3.04027 -0.00020 0.00000 0.00232 0.00211 3.04238 D27 -1.22348 -0.00029 0.00000 -0.01085 -0.00950 -1.23298 D28 0.90788 -0.00052 0.00000 -0.00149 -0.00118 0.90670 D29 0.90980 0.00006 0.00000 0.01314 0.01123 0.92103 D30 2.92923 -0.00004 0.00000 -0.00003 -0.00038 2.92885 D31 -1.22259 -0.00027 0.00000 0.00932 0.00794 -1.21465 D32 -1.07982 0.00001 0.00000 -0.00354 -0.00449 -1.08431 D33 0.93961 -0.00008 0.00000 -0.01671 -0.01611 0.92351 D34 3.07098 -0.00031 0.00000 -0.00735 -0.00778 3.06320 D35 -0.00082 0.00000 0.00000 0.00016 0.00016 -0.00066 D36 -1.71609 0.00026 0.00000 -0.08638 -0.08558 -1.80167 D37 1.71736 -0.00005 0.00000 0.06090 0.06065 1.77801 D38 -1.71803 0.00004 0.00000 -0.06105 -0.06080 -1.77883 D39 2.84988 0.00030 0.00000 -0.14759 -0.14654 2.70334 D40 0.00015 -0.00001 0.00000 -0.00032 -0.00031 -0.00016 D41 1.71430 -0.00024 0.00000 0.08684 0.08604 1.80034 D42 -0.00097 0.00002 0.00000 0.00030 0.00030 -0.00068 D43 -2.85071 -0.00030 0.00000 0.14758 0.14653 -2.70418 Item Value Threshold Converged? Maximum Force 0.021136 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.105541 0.001800 NO RMS Displacement 0.032783 0.001200 NO Predicted change in Energy= 5.645333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396641 -1.410998 0.509239 2 1 0 0.110663 -1.044591 1.507089 3 1 0 0.272550 -2.493522 0.365949 4 6 0 1.257992 -0.700549 -0.291948 5 1 0 1.828180 -1.218910 -1.079467 6 6 0 1.255549 0.705002 -0.291733 7 1 0 1.823929 1.225562 -1.079101 8 6 0 0.391787 1.412192 0.509729 9 1 0 0.106683 1.044082 1.507224 10 1 0 0.264065 2.494353 0.366985 11 6 0 -1.452967 0.684498 -0.240755 12 1 0 -1.985002 1.239384 0.546170 13 1 0 -1.305993 1.235776 -1.180788 14 6 0 -1.450742 -0.689426 -0.240361 15 1 0 -1.302616 -1.240741 -1.180200 16 1 0 -1.980878 -1.245521 0.547008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100792 0.000000 3 H 1.098995 1.851435 0.000000 4 C 1.374251 2.161311 2.149111 0.000000 5 H 2.147136 3.109747 2.476661 1.101816 0.000000 6 C 2.420069 2.758188 3.410189 1.405553 2.156355 7 H 3.392849 3.844120 4.280950 2.156339 2.444475 8 C 2.823194 2.666372 3.910178 2.420056 3.392855 9 H 2.665983 2.088677 3.720842 2.757947 3.843912 10 H 3.910189 3.721222 4.987882 3.410202 4.281004 11 C 2.893897 2.913700 3.666785 3.044713 3.884884 12 H 3.563441 3.245262 4.366190 3.870762 4.819364 13 H 3.572193 3.798904 4.334958 3.333679 3.982310 14 C 2.120233 2.370172 2.567511 2.709248 3.425753 15 H 2.402221 3.042590 2.537949 2.763605 3.132492 16 H 2.383570 2.310124 2.582291 3.389856 4.141866 6 7 8 9 10 6 C 0.000000 7 H 1.101811 0.000000 8 C 1.374243 2.147148 0.000000 9 H 2.161276 3.109815 1.100811 0.000000 10 H 2.149122 2.476726 1.098982 1.851539 0.000000 11 C 2.709074 3.425438 2.120350 2.370072 2.567708 12 H 3.389516 4.141214 2.383342 2.310177 2.581736 13 H 2.762904 3.131591 2.402380 3.042665 2.538642 14 C 3.044845 3.885117 2.893847 2.912847 3.666863 15 H 3.334591 3.983485 3.572802 3.798524 4.335804 16 H 3.870722 4.819444 3.562916 3.243796 4.365643 11 12 13 14 15 11 C 0.000000 12 H 1.100096 0.000000 13 H 1.099623 1.855653 0.000000 14 C 1.373926 2.150436 2.147500 0.000000 15 H 2.147489 3.097906 2.476519 1.099630 0.000000 16 H 2.150403 2.484909 3.097997 1.100108 1.855616 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 0.385829 -1.411742 0.510773 2 1 0 0.094339 -1.044691 1.506790 3 1 0 0.260481 -2.494028 0.366776 4 6 0 1.253596 -0.703071 -0.285047 5 1 0 1.827671 -1.222626 -1.068948 6 6 0 1.253954 0.702482 -0.284935 7 1 0 1.828290 1.221850 -1.068760 8 6 0 0.386600 1.411452 0.511057 9 1 0 0.094521 1.043985 1.506770 10 1 0 0.261932 2.493854 0.367449 11 6 0 -1.454865 0.687380 -0.250921 12 1 0 -1.990711 1.243384 0.532621 13 1 0 -1.300908 1.238294 -1.190049 14 6 0 -1.455381 -0.686546 -0.250428 15 1 0 -1.302470 -1.238225 -1.189286 16 1 0 -1.991545 -1.241525 0.533640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3876697 3.8679004 2.4607136 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3252315236 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWDATSOPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000034 0.003827 0.000993 Ang= 0.45 deg. Keep J ints in memory in canonical form, NReq=882618. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 5.60D-02 DF= -6.75D-06 DXR= 2.60D-02 DFR= 6.74D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=4.29D-04 Max=4.87D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.00D-04 Max=8.26D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.54D-06 Max=6.98D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.46D-07 Max=4.69D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.53D-08 Max=4.24D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.73D-09 Max=5.42D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.26D-09 Max=6.82D-09 NDo= 1 Linear equations converged to 2.404D-09 2.404D-08 after 6 iterations. Minimum is close to point 2 DX= 6.71D-03 DF= -6.28D-09 DXR= 6.66D-03 DFR= 4.44D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.57D-06 Max=3.08D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.43D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.45D-08 Max=2.13D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.33D-09 Max=2.75D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-09 Max=7.76D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.39D-10 Max=8.19D-10 NDo= 1 Linear equations converged to 2.477D-10 2.477D-09 after 5 iterations. SCF Done: E(RAM1) = 0.111845594933 a.u. after 6 cycles Convg = 0.4093D-07 27 Fock formations. S**2 = 0.0000 -V/T = 1.0052 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 0.000743269 -0.004526558 0.004598781 2 1 -0.000634507 0.000074563 0.000082620 3 1 0.000328665 -0.000283307 0.000118154 4 6 0.002475403 0.006908101 -0.003903677 5 1 0.000450551 0.000133957 0.000195637 6 6 0.002511865 -0.006899322 -0.003894133 7 1 0.000456172 -0.000128032 0.000198045 8 6 0.000720070 0.004500637 0.004597925 9 1 -0.000619962 -0.000053749 0.000079961 10 1 0.000323735 0.000284922 0.000121651 11 6 -0.003790458 0.005364412 -0.001349729 12 1 -0.000062585 0.000111344 0.000435672 13 1 0.000467340 0.000374052 -0.000181036 14 6 -0.003800329 -0.005379796 -0.001356744 15 1 0.000485147 -0.000372026 -0.000178240 16 1 -0.000054376 -0.000109197 0.000435113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908101 RMS 0.002563371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007017164 RMS 0.001364560 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04686 0.00177 0.00953 0.01285 0.01801 Eigenvalues --- 0.01832 0.02070 0.02376 0.02569 0.02596 Eigenvalues --- 0.02837 0.03478 0.03544 0.04283 0.04812 Eigenvalues --- 0.04851 0.05048 0.05203 0.05243 0.05363 Eigenvalues --- 0.06397 0.06417 0.08985 0.09687 0.11575 Eigenvalues --- 0.11717 0.12080 0.15453 0.34676 0.34681 Eigenvalues --- 0.34751 0.34775 0.35369 0.36041 0.36862 Eigenvalues --- 0.37151 0.37249 0.37544 0.48325 0.66461 Eigenvalues --- 0.66707 0.75155 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D20 1 -0.53679 -0.53656 -0.21805 0.21786 0.19860 D2 D23 D1 A17 A3 1 -0.19856 0.17387 -0.17385 0.13180 0.13177 RFO step: Lambda0=1.527173420D-04 Lambda=-4.02357513D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00695535 RMS(Int)= 0.00007111 Iteration 2 RMS(Cart)= 0.00006070 RMS(Int)= 0.00003485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 0.00026 0.00000 0.00016 0.00016 2.08035 R2 2.07680 0.00023 0.00000 0.00012 0.00012 2.07692 R3 2.59696 0.00585 0.00000 0.01494 0.01494 2.61190 R4 4.00666 0.00372 0.00000 -0.01819 -0.01820 3.98847 R5 2.08213 0.00003 0.00000 0.00011 0.00011 2.08224 R6 2.65611 -0.00346 0.00000 -0.01791 -0.01790 2.63821 R7 2.08212 0.00003 0.00000 0.00012 0.00012 2.08224 R8 2.59694 0.00585 0.00000 0.01495 0.01495 2.61190 R9 2.08023 0.00025 0.00000 0.00012 0.00012 2.08035 R10 2.07677 0.00023 0.00000 0.00014 0.00014 2.07692 R11 4.00688 0.00373 0.00000 -0.01829 -0.01830 3.98858 R12 2.07888 0.00040 0.00000 0.00056 0.00056 2.07943 R13 2.07799 0.00040 0.00000 0.00024 0.00024 2.07822 R14 2.59634 0.00702 0.00000 0.01769 0.01768 2.61402 R15 2.07800 0.00040 0.00000 0.00023 0.00023 2.07823 R16 2.07890 0.00039 0.00000 0.00054 0.00054 2.07944 A1 2.00064 -0.00005 0.00000 0.00092 0.00083 2.00147 A2 2.11675 -0.00001 0.00000 -0.00124 -0.00126 2.11549 A3 1.55164 -0.00018 0.00000 0.00467 0.00466 1.55630 A4 2.09900 0.00010 0.00000 -0.00628 -0.00634 2.09266 A5 1.76272 0.00016 0.00000 0.01241 0.01243 1.77515 A6 1.73560 -0.00011 0.00000 0.00069 0.00071 1.73631 A7 2.09190 -0.00005 0.00000 -0.00423 -0.00430 2.08760 A8 2.11273 0.00061 0.00000 0.00182 0.00181 2.11454 A9 2.06175 -0.00044 0.00000 0.00555 0.00549 2.06724 A10 2.06173 -0.00043 0.00000 0.00557 0.00550 2.06724 A11 2.11272 0.00061 0.00000 0.00184 0.00183 2.11455 A12 2.09194 -0.00005 0.00000 -0.00427 -0.00435 2.08759 A13 2.11668 -0.00001 0.00000 -0.00116 -0.00119 2.11549 A14 2.09905 0.00011 0.00000 -0.00631 -0.00637 2.09268 A15 1.73535 -0.00011 0.00000 0.00089 0.00091 1.73626 A16 2.00080 -0.00006 0.00000 0.00077 0.00068 2.00148 A17 1.55142 -0.00017 0.00000 0.00483 0.00482 1.55625 A18 1.76283 0.00016 0.00000 0.01232 0.01234 1.77517 A19 1.56527 0.00024 0.00000 0.01449 0.01453 1.57980 A20 1.58503 -0.00005 0.00000 0.00550 0.00551 1.59054 A21 1.91950 -0.00057 0.00000 0.00013 0.00013 1.91963 A22 2.00786 -0.00002 0.00000 0.00195 0.00184 2.00969 A23 2.10015 0.00020 0.00000 -0.00763 -0.00770 2.09245 A24 2.09597 -0.00001 0.00000 -0.00231 -0.00234 2.09363 A25 1.91967 -0.00057 0.00000 -0.00001 -0.00001 1.91966 A26 1.58497 -0.00006 0.00000 0.00564 0.00565 1.59062 A27 1.56560 0.00024 0.00000 0.01411 0.01414 1.57975 A28 2.09594 -0.00001 0.00000 -0.00229 -0.00233 2.09361 A29 2.10008 0.00020 0.00000 -0.00756 -0.00763 2.09245 A30 2.00776 -0.00002 0.00000 0.00203 0.00192 2.00968 D1 2.73391 0.00007 0.00000 -0.02640 -0.02637 2.70754 D2 -0.60728 0.00076 0.00000 -0.00728 -0.00730 -0.61458 D3 -0.00257 -0.00004 0.00000 -0.00747 -0.00747 -0.01004 D4 2.93942 0.00065 0.00000 0.01165 0.01161 2.95103 D5 -1.90007 -0.00021 0.00000 -0.02069 -0.02066 -1.92074 D6 1.04192 0.00048 0.00000 -0.00157 -0.00159 1.04033 D7 1.21593 0.00032 0.00000 0.00178 0.00176 1.21770 D8 -2.92758 0.00015 0.00000 0.00175 0.00172 -2.92586 D9 -0.91984 0.00013 0.00000 0.00397 0.00397 -0.91587 D10 -3.06205 0.00024 0.00000 0.00453 0.00454 -3.05751 D11 -0.92238 0.00007 0.00000 0.00451 0.00450 -0.91788 D12 1.08536 0.00005 0.00000 0.00673 0.00675 1.09211 D13 -0.90555 0.00037 0.00000 0.00212 0.00213 -0.90343 D14 1.23412 0.00020 0.00000 0.00210 0.00208 1.23620 D15 -3.04133 0.00018 0.00000 0.00432 0.00433 -3.03700 D16 -2.94534 -0.00072 0.00000 -0.01770 -0.01776 -2.96309 D17 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D18 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D19 2.94541 0.00072 0.00000 0.01767 0.01773 2.96314 D20 0.60657 -0.00075 0.00000 0.00788 0.00789 0.61446 D21 -2.93968 -0.00065 0.00000 -0.01141 -0.01137 -2.95105 D22 -1.04220 -0.00048 0.00000 0.00182 0.00184 -1.04035 D23 -2.73456 -0.00006 0.00000 0.02693 0.02691 -2.70766 D24 0.00237 0.00004 0.00000 0.00765 0.00765 0.01002 D25 1.89985 0.00021 0.00000 0.02088 0.02086 1.92071 D26 3.04238 -0.00018 0.00000 -0.00525 -0.00526 3.03712 D27 -1.23298 -0.00020 0.00000 -0.00310 -0.00308 -1.23606 D28 0.90670 -0.00037 0.00000 -0.00317 -0.00317 0.90353 D29 0.92103 -0.00013 0.00000 -0.00502 -0.00502 0.91601 D30 2.92885 -0.00015 0.00000 -0.00288 -0.00284 2.92601 D31 -1.21465 -0.00033 0.00000 -0.00294 -0.00293 -1.21758 D32 -1.08431 -0.00005 0.00000 -0.00765 -0.00767 -1.09198 D33 0.92351 -0.00007 0.00000 -0.00550 -0.00549 0.91802 D34 3.06320 -0.00024 0.00000 -0.00557 -0.00558 3.05762 D35 -0.00066 0.00000 0.00000 0.00059 0.00059 -0.00007 D36 -1.80167 0.00046 0.00000 -0.00535 -0.00535 -1.80703 D37 1.77801 0.00002 0.00000 0.01461 0.01459 1.79260 D38 -1.77883 -0.00002 0.00000 -0.01398 -0.01395 -1.79278 D39 2.70334 0.00044 0.00000 -0.01992 -0.01989 2.68345 D40 -0.00016 0.00000 0.00000 0.00004 0.00005 -0.00012 D41 1.80034 -0.00046 0.00000 0.00645 0.00645 1.80679 D42 -0.00068 0.00001 0.00000 0.00050 0.00050 -0.00018 D43 -2.70418 -0.00044 0.00000 0.02047 0.02044 -2.68374 Item Value Threshold Converged? Maximum Force 0.007017 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.021626 0.001800 NO RMS Displacement 0.006954 0.001200 NO Predicted change in Energy=-1.255234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391374 -1.412488 0.506122 2 1 0 0.110797 -1.049821 1.506960 3 1 0 0.281496 -2.496701 0.363497 4 6 0 1.256957 -0.695905 -0.298637 5 1 0 1.839534 -1.219680 -1.073486 6 6 0 1.254593 0.700172 -0.298518 7 1 0 1.835374 1.226044 -1.073296 8 6 0 0.386612 1.413697 0.506372 9 1 0 0.107198 1.049874 1.507114 10 1 0 0.273069 2.497555 0.363948 11 6 0 -1.451382 0.689172 -0.236434 12 1 0 -1.995510 1.236563 0.547878 13 1 0 -1.312023 1.238584 -1.178863 14 6 0 -1.449040 -0.694108 -0.236483 15 1 0 -1.307985 -1.242967 -1.178986 16 1 0 -1.991221 -1.243399 0.547854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100876 0.000000 3 H 1.099060 1.852055 0.000000 4 C 1.382159 2.167746 2.152398 0.000000 5 H 2.151628 3.110640 2.474507 1.101874 0.000000 6 C 2.419902 2.762336 3.406637 1.396078 2.151409 7 H 3.397285 3.848565 4.282259 2.151406 2.445728 8 C 2.826189 2.673233 3.914419 2.419909 3.397294 9 H 2.673194 2.099698 3.730473 2.762322 3.848552 10 H 3.914415 3.730508 4.994263 3.406646 4.282273 11 C 2.892077 2.916148 3.675944 3.042599 3.895446 12 H 3.566010 3.253293 4.376758 3.876798 4.834202 13 H 3.573362 3.804584 4.344022 3.334172 3.998309 14 C 2.110605 2.366266 2.569839 2.706711 3.433877 15 H 2.399197 3.043773 2.545103 2.766446 3.149372 16 H 2.388952 2.318585 2.601921 3.401023 4.159806 6 7 8 9 10 6 C 0.000000 7 H 1.101875 0.000000 8 C 1.382157 2.151621 0.000000 9 H 2.167744 3.110649 1.100874 0.000000 10 H 2.152403 2.474511 1.099056 1.852059 0.000000 11 C 2.706709 3.433851 2.110667 2.366270 2.569911 12 H 3.401069 4.159806 2.389059 2.318699 2.601996 13 H 2.766299 3.149191 2.399175 3.043726 2.545151 14 C 3.042613 3.895460 2.892108 2.916072 3.675988 15 H 3.334339 3.998486 3.573507 3.804602 4.344178 16 H 3.876741 4.834160 3.565946 3.253097 4.376708 11 12 13 14 15 11 C 0.000000 12 H 1.100389 0.000000 13 H 1.099749 1.857092 0.000000 14 C 1.383281 2.154377 2.154565 0.000000 15 H 2.154560 3.098841 2.481554 1.099752 0.000000 16 H 2.154382 2.479966 3.098887 1.100394 1.857091 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 0.379472 -1.413136 0.510657 2 1 0 0.088724 -1.049879 1.508374 3 1 0 0.269169 -2.497159 0.366915 4 6 0 1.255033 -0.698196 -0.284715 5 1 0 1.845018 -1.223095 -1.053171 6 6 0 1.255214 0.697882 -0.284705 7 1 0 1.845317 1.222633 -1.053173 8 6 0 0.379862 1.413053 0.510686 9 1 0 0.088953 1.049819 1.508362 10 1 0 0.269847 2.497105 0.366975 11 6 0 -1.451290 0.691820 -0.251956 12 1 0 -2.002889 1.240265 0.526379 13 1 0 -1.300722 1.240902 -1.192852 14 6 0 -1.451471 -0.691462 -0.251897 15 1 0 -1.301209 -1.240652 -1.192783 16 1 0 -2.003123 -1.239701 0.526549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3836471 3.8716035 2.4597472 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2670281556 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWDATSOPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 0.001477 -0.000079 Ang= 0.17 deg. Keep J ints in memory in canonical form, NReq=882618. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -1.52D-01 DF= -2.64D-06 DXR= 6.77D-02 DFR= 5.42D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.14D-04 Max=4.06D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.34D-05 Max=7.44D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-05 Max=5.24D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-06 Max=6.91D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.89D-07 Max=1.24D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.84D-08 Max=1.38D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.04D-09 Max=2.19D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.06D-10 Max=2.93D-09 NDo= 1 Linear equations converged to 2.404D-09 2.404D-08 after 7 iterations. Minimum is close to point 2 DX= 2.26D-03 DF= -6.54D-10 DXR= 2.25D-03 DFR= 5.08D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-06 Max=1.14D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-08 Max=3.91D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.19D-09 Max=5.46D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.07D-09 Max=5.37D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.01D-10 Max=6.98D-10 NDo= 1 Linear equations converged to 1.358D-10 1.358D-09 after 5 iterations. SCF Done: E(RAM1) = 0.111615705458 a.u. after 4 cycles Convg = 0.2866D-07 20 Fock formations. S**2 = 0.0000 -V/T = 1.0052 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 -0.003320111 -0.000463223 0.000556006 2 1 0.000230778 0.000011710 0.000164390 3 1 -0.000009877 -0.000029894 0.000029789 4 6 0.001392814 0.001767934 -0.001381973 5 1 0.000115244 -0.000007792 0.000060148 6 6 0.001400550 -0.001759771 -0.001382804 7 1 0.000116520 0.000008181 0.000061209 8 6 -0.003325684 0.000445901 0.000555003 9 1 0.000231930 -0.000009434 0.000166041 10 1 -0.000010266 0.000030533 0.000029378 11 6 0.001824727 0.003492425 0.000706987 12 1 -0.000126965 -0.000006994 0.000034758 13 1 -0.000112853 -0.000044620 -0.000170089 14 6 0.001833216 -0.003488210 0.000707073 15 1 -0.000107333 0.000044119 -0.000167209 16 1 -0.000132691 0.000009134 0.000031292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492425 RMS 0.001202736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787455 RMS 0.000536734 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08598 0.00178 0.00953 0.01373 0.01831 Eigenvalues --- 0.02055 0.02070 0.02375 0.02568 0.02590 Eigenvalues --- 0.03272 0.03478 0.03542 0.04283 0.04765 Eigenvalues --- 0.04849 0.05045 0.05199 0.05246 0.05371 Eigenvalues --- 0.06399 0.06415 0.09677 0.09687 0.11611 Eigenvalues --- 0.11721 0.12133 0.15453 0.34675 0.34681 Eigenvalues --- 0.34751 0.34775 0.35362 0.36041 0.36842 Eigenvalues --- 0.37128 0.37249 0.37544 0.47361 0.66453 Eigenvalues --- 0.66704 0.73719 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D23 1 -0.55230 -0.55211 0.19583 -0.19475 0.17714 D1 D20 D2 R14 R6 1 -0.17627 0.17130 -0.17034 0.14428 -0.12374 RFO step: Lambda0=1.274034094D-04 Lambda=-4.00453386D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258074 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08035 0.00009 0.00000 -0.00016 -0.00016 2.08019 R2 2.07692 0.00003 0.00000 -0.00025 -0.00025 2.07667 R3 2.61190 0.00230 0.00000 -0.00120 -0.00120 2.61070 R4 3.98847 -0.00181 0.00000 0.01718 0.01718 4.00565 R5 2.08224 0.00002 0.00000 -0.00001 -0.00001 2.08223 R6 2.63821 -0.00063 0.00000 0.00278 0.00278 2.64099 R7 2.08224 0.00002 0.00000 -0.00001 -0.00001 2.08223 R8 2.61190 0.00230 0.00000 -0.00121 -0.00121 2.61069 R9 2.08035 0.00010 0.00000 -0.00016 -0.00016 2.08019 R10 2.07692 0.00003 0.00000 -0.00025 -0.00025 2.07666 R11 3.98858 -0.00181 0.00000 0.01710 0.01709 4.00568 R12 2.07943 0.00008 0.00000 -0.00025 -0.00025 2.07918 R13 2.07822 0.00011 0.00000 -0.00014 -0.00014 2.07809 R14 2.61402 0.00279 0.00000 -0.00142 -0.00142 2.61260 R15 2.07823 0.00011 0.00000 -0.00014 -0.00014 2.07809 R16 2.07944 0.00008 0.00000 -0.00026 -0.00026 2.07919 A1 2.00147 0.00000 0.00000 0.00099 0.00097 2.00244 A2 2.11549 -0.00007 0.00000 0.00092 0.00090 2.11639 A3 1.55630 0.00013 0.00000 -0.00578 -0.00578 1.55052 A4 2.09266 0.00000 0.00000 0.00172 0.00171 2.09437 A5 1.77515 0.00000 0.00000 -0.00071 -0.00071 1.77444 A6 1.73631 0.00003 0.00000 -0.00256 -0.00256 1.73375 A7 2.08760 0.00005 0.00000 0.00056 0.00057 2.08817 A8 2.11454 -0.00004 0.00000 0.00088 0.00088 2.11542 A9 2.06724 0.00000 0.00000 -0.00125 -0.00125 2.06600 A10 2.06724 0.00000 0.00000 -0.00124 -0.00123 2.06600 A11 2.11455 -0.00005 0.00000 0.00086 0.00085 2.11540 A12 2.08759 0.00005 0.00000 0.00058 0.00058 2.08818 A13 2.11549 -0.00006 0.00000 0.00090 0.00088 2.11637 A14 2.09268 0.00000 0.00000 0.00173 0.00172 2.09440 A15 1.73626 0.00003 0.00000 -0.00261 -0.00261 1.73365 A16 2.00148 0.00000 0.00000 0.00098 0.00097 2.00245 A17 1.55625 0.00013 0.00000 -0.00570 -0.00570 1.55055 A18 1.77517 0.00000 0.00000 -0.00072 -0.00072 1.77445 A19 1.57980 0.00004 0.00000 -0.00592 -0.00592 1.57388 A20 1.59054 0.00010 0.00000 -0.00486 -0.00486 1.58569 A21 1.91963 0.00000 0.00000 -0.00066 -0.00066 1.91897 A22 2.00969 0.00004 0.00000 0.00191 0.00187 2.01156 A23 2.09245 -0.00006 0.00000 0.00202 0.00200 2.09445 A24 2.09363 -0.00004 0.00000 0.00110 0.00108 2.09471 A25 1.91966 0.00000 0.00000 -0.00063 -0.00063 1.91903 A26 1.59062 0.00010 0.00000 -0.00509 -0.00508 1.58554 A27 1.57975 0.00004 0.00000 -0.00573 -0.00572 1.57402 A28 2.09361 -0.00003 0.00000 0.00114 0.00112 2.09473 A29 2.09245 -0.00006 0.00000 0.00198 0.00197 2.09442 A30 2.00968 0.00004 0.00000 0.00191 0.00188 2.01156 D1 2.70754 -0.00018 0.00000 0.00950 0.00950 2.71704 D2 -0.61458 -0.00016 0.00000 0.01066 0.01066 -0.60392 D3 -0.01004 0.00000 0.00000 -0.00069 -0.00069 -0.01073 D4 2.95103 0.00002 0.00000 0.00047 0.00047 2.95150 D5 -1.92074 -0.00002 0.00000 0.00123 0.00123 -1.91950 D6 1.04033 0.00000 0.00000 0.00239 0.00239 1.04273 D7 1.21770 -0.00007 0.00000 -0.00094 -0.00093 1.21676 D8 -2.92586 -0.00007 0.00000 -0.00212 -0.00212 -2.92799 D9 -0.91587 -0.00002 0.00000 -0.00045 -0.00045 -0.91632 D10 -3.05751 -0.00004 0.00000 -0.00127 -0.00126 -3.05877 D11 -0.91788 -0.00004 0.00000 -0.00245 -0.00245 -0.92033 D12 1.09211 0.00001 0.00000 -0.00078 -0.00078 1.09133 D13 -0.90343 -0.00003 0.00000 -0.00058 -0.00058 -0.90401 D14 1.23620 -0.00003 0.00000 -0.00176 -0.00177 1.23443 D15 -3.03700 0.00002 0.00000 -0.00009 -0.00009 -3.03709 D16 -2.96309 -0.00002 0.00000 -0.00138 -0.00138 -2.96447 D17 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D18 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D19 2.96314 0.00002 0.00000 0.00128 0.00128 2.96442 D20 0.61446 0.00016 0.00000 -0.01066 -0.01066 0.60380 D21 -2.95105 -0.00002 0.00000 -0.00049 -0.00049 -2.95154 D22 -1.04035 0.00000 0.00000 -0.00246 -0.00246 -1.04281 D23 -2.70766 0.00018 0.00000 -0.00950 -0.00950 -2.71716 D24 0.01002 0.00000 0.00000 0.00067 0.00067 0.01069 D25 1.92071 0.00002 0.00000 -0.00129 -0.00129 1.91942 D26 3.03712 -0.00002 0.00000 0.00056 0.00056 3.03768 D27 -1.23606 0.00003 0.00000 0.00222 0.00222 -1.23384 D28 0.90353 0.00003 0.00000 0.00109 0.00109 0.90463 D29 0.91601 0.00002 0.00000 0.00093 0.00092 0.91693 D30 2.92601 0.00007 0.00000 0.00259 0.00259 2.92860 D31 -1.21758 0.00007 0.00000 0.00146 0.00146 -1.21612 D32 -1.09198 -0.00001 0.00000 0.00124 0.00124 -1.09074 D33 0.91802 0.00004 0.00000 0.00290 0.00290 0.92092 D34 3.05762 0.00004 0.00000 0.00178 0.00177 3.05939 D35 -0.00007 0.00000 0.00000 -0.00030 -0.00030 -0.00036 D36 -1.80703 -0.00010 0.00000 0.00598 0.00598 -1.80104 D37 1.79260 0.00002 0.00000 -0.00693 -0.00694 1.78566 D38 -1.79278 -0.00002 0.00000 0.00659 0.00659 -1.78619 D39 2.68345 -0.00012 0.00000 0.01286 0.01287 2.69632 D40 -0.00012 0.00000 0.00000 -0.00005 -0.00005 -0.00016 D41 1.80679 0.00010 0.00000 -0.00632 -0.00632 1.80046 D42 -0.00018 0.00000 0.00000 -0.00004 -0.00004 -0.00022 D43 -2.68374 0.00013 0.00000 -0.01296 -0.01296 -2.69670 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.009164 0.001800 NO RMS Displacement 0.002579 0.001200 NO Predicted change in Energy= 4.376609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394728 -1.413941 0.507873 2 1 0 0.108759 -1.048031 1.505906 3 1 0 0.284199 -2.498129 0.366611 4 6 0 1.256880 -0.696606 -0.298806 5 1 0 1.838405 -1.219129 -1.075283 6 6 0 1.254503 0.700944 -0.298616 7 1 0 1.834264 1.225659 -1.074933 8 6 0 0.389891 1.415105 0.508238 9 1 0 0.105071 1.047873 1.506115 10 1 0 0.275674 2.498954 0.367329 11 6 0 -1.456147 0.688796 -0.238626 12 1 0 -1.994487 1.238191 0.548088 13 1 0 -1.310769 1.239064 -1.179561 14 6 0 -1.453889 -0.693732 -0.238469 15 1 0 -1.306923 -1.243756 -1.179301 16 1 0 -1.990315 -1.244671 0.548476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100790 0.000000 3 H 1.098925 1.852447 0.000000 4 C 1.381523 2.167641 2.152760 0.000000 5 H 2.151403 3.111830 2.475975 1.101870 0.000000 6 C 2.421235 2.761874 3.408532 1.397552 2.151937 7 H 3.397798 3.848086 4.283381 2.151941 2.444791 8 C 2.829050 2.672342 3.917222 2.421221 3.397781 9 H 2.672249 2.095907 3.728899 2.761812 3.848033 10 H 3.917228 3.728984 4.997091 3.408534 4.283386 11 C 2.899052 2.917000 3.681251 3.046879 3.897979 12 H 3.569842 3.250826 4.380119 3.877120 4.833716 13 H 3.576953 3.802315 4.347549 3.333972 3.996359 14 C 2.119697 2.368595 2.577387 2.711442 3.437368 15 H 2.402319 3.041842 2.548522 2.765453 3.147143 16 H 2.391387 2.315481 2.603392 3.400373 4.158887 6 7 8 9 10 6 C 0.000000 7 H 1.101870 0.000000 8 C 1.381519 2.151403 0.000000 9 H 2.167627 3.111836 1.100790 0.000000 10 H 2.152772 2.476006 1.098922 1.852451 0.000000 11 C 2.711341 3.437214 2.119714 2.368640 2.577412 12 H 3.400218 4.158569 2.391264 2.315639 2.603042 13 H 2.765187 3.146802 2.402478 3.042041 2.548919 14 C 3.046987 3.898165 2.899015 2.916696 3.681253 15 H 3.334422 3.996994 3.577221 3.802203 4.347937 16 H 3.877090 4.833776 3.569510 3.250149 4.379754 11 12 13 14 15 11 C 0.000000 12 H 1.100257 0.000000 13 H 1.099676 1.858021 0.000000 14 C 1.382530 2.154819 2.154492 0.000000 15 H 2.154506 3.101077 2.482823 1.099677 0.000000 16 H 2.154799 2.482865 3.101102 1.100258 1.858020 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 0.383869 -1.414599 0.511995 2 1 0 0.089182 -1.048086 1.507268 3 1 0 0.272695 -2.498595 0.369768 4 6 0 1.254889 -0.698905 -0.286574 5 1 0 1.842745 -1.222552 -1.057506 6 6 0 1.255064 0.698647 -0.286496 7 1 0 1.843068 1.222239 -1.057352 8 6 0 0.384197 1.414451 0.512134 9 1 0 0.089322 1.047821 1.507307 10 1 0 0.273292 2.498495 0.370085 11 6 0 -1.456049 0.691453 -0.252037 12 1 0 -2.000770 1.241895 0.529537 13 1 0 -1.300811 1.241379 -1.191596 14 6 0 -1.456318 -0.691076 -0.251770 15 1 0 -1.301503 -1.241445 -1.191141 16 1 0 -2.001137 -1.240970 0.530123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761372 3.8582035 2.4537424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1981032138 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWDATSOPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000665 0.000000 Ang= -0.08 deg. Keep J ints in memory in canonical form, NReq=882618. LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-04 Max=3.42D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.35D-05 Max=6.10D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-05 Max=8.09D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-06 Max=8.75D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.43D-07 Max=1.73D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-08 Max=1.50D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.39D-09 Max=2.00D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.82D-10 Max=2.01D-09 NDo= 1 Linear equations converged to 2.404D-09 2.404D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.52D-03 DF= -7.46D-10 DXR= 2.52D-03 DFR= 6.37D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.46D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.75D-07 Max=2.12D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.29D-08 Max=2.91D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.21D-09 Max=4.04D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-09 Max=8.21D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.45D-10 Max=9.67D-10 NDo= 1 Linear equations converged to 1.561D-10 1.561D-09 after 5 iterations. SCF Done: E(RAM1) = 0.111654789262 a.u. after 3 cycles Convg = 0.4101D-07 15 Fock formations. S**2 = 0.0000 -V/T = 1.0052 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 0.000075287 -0.000169635 0.000227308 2 1 -0.000019019 0.000019718 -0.000023557 3 1 -0.000031212 0.000020260 -0.000009532 4 6 0.000103780 -0.000039964 -0.000129610 5 1 0.000003190 -0.000003960 -0.000004182 6 6 0.000106278 0.000038233 -0.000130010 7 1 0.000003610 0.000003812 -0.000003909 8 6 0.000070475 0.000168934 0.000225775 9 1 -0.000019614 -0.000017684 -0.000022632 10 1 -0.000030391 -0.000019897 -0.000010752 11 6 -0.000232939 0.000189455 -0.000097690 12 1 0.000054859 -0.000009279 0.000020805 13 1 0.000047020 -0.000006065 0.000020195 14 6 -0.000235076 -0.000190288 -0.000101081 15 1 0.000047986 0.000008130 0.000019505 16 1 0.000055766 0.000008230 0.000019366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235076 RMS 0.000096696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216773 RMS 0.000047692 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09009 0.00179 0.00953 0.01392 0.01832 Eigenvalues --- 0.02033 0.02070 0.02375 0.02569 0.02580 Eigenvalues --- 0.03466 0.03543 0.03690 0.04283 0.04742 Eigenvalues --- 0.04850 0.05047 0.05201 0.05250 0.05383 Eigenvalues --- 0.06397 0.06416 0.09378 0.09683 0.11631 Eigenvalues --- 0.11722 0.12034 0.15454 0.34675 0.34681 Eigenvalues --- 0.34751 0.34775 0.35361 0.36041 0.36824 Eigenvalues --- 0.37116 0.37249 0.37544 0.47147 0.66455 Eigenvalues --- 0.66707 0.73421 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D23 1 -0.55968 -0.55946 0.19606 -0.19473 0.17251 D1 D20 D2 R14 R6 1 -0.17173 0.16302 -0.16216 0.13906 -0.12827 RFO step: Lambda0=3.079444796D-07 Lambda=-5.48383164D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045181 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R2 2.07667 -0.00002 0.00000 -0.00007 -0.00007 2.07660 R3 2.61070 0.00019 0.00000 0.00060 0.00060 2.61130 R4 4.00565 0.00015 0.00000 -0.00081 -0.00081 4.00484 R5 2.08223 0.00001 0.00000 -0.00005 -0.00005 2.08218 R6 2.64099 0.00013 0.00000 -0.00011 -0.00011 2.64088 R7 2.08223 0.00001 0.00000 -0.00005 -0.00005 2.08218 R8 2.61069 0.00019 0.00000 0.00061 0.00061 2.61130 R9 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08015 R10 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07660 R11 4.00568 0.00015 0.00000 -0.00079 -0.00079 4.00489 R12 2.07918 -0.00002 0.00000 -0.00006 -0.00006 2.07912 R13 2.07809 -0.00001 0.00000 -0.00008 -0.00008 2.07801 R14 2.61260 0.00022 0.00000 0.00067 0.00067 2.61327 R15 2.07809 -0.00001 0.00000 -0.00008 -0.00008 2.07801 R16 2.07919 -0.00002 0.00000 -0.00007 -0.00007 2.07912 A1 2.00244 0.00001 0.00000 0.00023 0.00023 2.00267 A2 2.11639 0.00000 0.00000 -0.00024 -0.00024 2.11614 A3 1.55052 -0.00002 0.00000 0.00057 0.00057 1.55109 A4 2.09437 0.00000 0.00000 -0.00003 -0.00003 2.09435 A5 1.77444 -0.00003 0.00000 -0.00057 -0.00057 1.77386 A6 1.73375 0.00001 0.00000 0.00011 0.00011 1.73386 A7 2.08817 0.00001 0.00000 0.00004 0.00004 2.08821 A8 2.11542 -0.00002 0.00000 -0.00033 -0.00033 2.11508 A9 2.06600 0.00001 0.00000 0.00039 0.00039 2.06638 A10 2.06600 0.00001 0.00000 0.00037 0.00037 2.06637 A11 2.11540 -0.00002 0.00000 -0.00030 -0.00030 2.11510 A12 2.08818 0.00001 0.00000 0.00003 0.00003 2.08820 A13 2.11637 0.00000 0.00000 -0.00021 -0.00021 2.11616 A14 2.09440 0.00000 0.00000 -0.00007 -0.00007 2.09433 A15 1.73365 0.00001 0.00000 0.00026 0.00026 1.73391 A16 2.00245 0.00001 0.00000 0.00022 0.00022 2.00267 A17 1.55055 -0.00002 0.00000 0.00047 0.00047 1.55103 A18 1.77445 -0.00003 0.00000 -0.00058 -0.00058 1.77387 A19 1.57388 -0.00002 0.00000 0.00009 0.00009 1.57397 A20 1.58569 -0.00002 0.00000 0.00007 0.00007 1.58576 A21 1.91897 -0.00001 0.00000 -0.00010 -0.00010 1.91887 A22 2.01156 0.00001 0.00000 0.00041 0.00041 2.01197 A23 2.09445 0.00000 0.00000 -0.00029 -0.00029 2.09416 A24 2.09471 0.00002 0.00000 -0.00010 -0.00010 2.09461 A25 1.91903 -0.00001 0.00000 -0.00017 -0.00017 1.91885 A26 1.58554 -0.00002 0.00000 0.00039 0.00039 1.58593 A27 1.57402 -0.00002 0.00000 -0.00020 -0.00020 1.57382 A28 2.09473 0.00002 0.00000 -0.00014 -0.00014 2.09459 A29 2.09442 0.00000 0.00000 -0.00023 -0.00023 2.09419 A30 2.01156 0.00001 0.00000 0.00041 0.00041 2.01197 D1 2.71704 0.00002 0.00000 -0.00107 -0.00107 2.71597 D2 -0.60392 0.00002 0.00000 -0.00042 -0.00042 -0.60434 D3 -0.01073 -0.00002 0.00000 -0.00101 -0.00101 -0.01175 D4 2.95150 -0.00002 0.00000 -0.00037 -0.00037 2.95113 D5 -1.91950 0.00001 0.00000 -0.00038 -0.00038 -1.91988 D6 1.04273 0.00001 0.00000 0.00027 0.00027 1.04300 D7 1.21676 -0.00001 0.00000 -0.00096 -0.00096 1.21580 D8 -2.92799 -0.00001 0.00000 -0.00099 -0.00099 -2.92897 D9 -0.91632 0.00000 0.00000 -0.00058 -0.00058 -0.91690 D10 -3.05877 -0.00001 0.00000 -0.00064 -0.00064 -3.05941 D11 -0.92033 -0.00001 0.00000 -0.00067 -0.00067 -0.92100 D12 1.09133 0.00000 0.00000 -0.00026 -0.00026 1.09107 D13 -0.90401 -0.00002 0.00000 -0.00082 -0.00082 -0.90483 D14 1.23443 -0.00001 0.00000 -0.00085 -0.00085 1.23358 D15 -3.03709 0.00000 0.00000 -0.00044 -0.00044 -3.03754 D16 -2.96447 0.00000 0.00000 -0.00056 -0.00056 -2.96503 D17 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D18 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D19 2.96442 0.00000 0.00000 0.00065 0.00065 2.96507 D20 0.60380 -0.00002 0.00000 0.00055 0.00055 0.60435 D21 -2.95154 0.00002 0.00000 0.00043 0.00043 -2.95111 D22 -1.04281 -0.00001 0.00000 -0.00013 -0.00013 -1.04294 D23 -2.71716 -0.00002 0.00000 0.00120 0.00120 -2.71596 D24 0.01069 0.00002 0.00000 0.00107 0.00107 0.01176 D25 1.91942 -0.00001 0.00000 0.00051 0.00051 1.91993 D26 3.03768 0.00000 0.00000 -0.00047 -0.00047 3.03721 D27 -1.23384 0.00001 0.00000 -0.00006 -0.00006 -1.23390 D28 0.90463 0.00002 0.00000 -0.00016 -0.00016 0.90447 D29 0.91693 0.00000 0.00000 -0.00036 -0.00036 0.91657 D30 2.92860 0.00000 0.00000 0.00005 0.00005 2.92864 D31 -1.21612 0.00001 0.00000 -0.00006 -0.00006 -1.21618 D32 -1.09074 0.00000 0.00000 -0.00065 -0.00065 -1.09139 D33 0.92092 0.00000 0.00000 -0.00024 -0.00024 0.92068 D34 3.05939 0.00001 0.00000 -0.00034 -0.00034 3.05905 D35 -0.00036 0.00000 0.00000 0.00057 0.00057 0.00021 D36 -1.80104 0.00002 0.00000 0.00027 0.00027 -1.80077 D37 1.78566 -0.00003 0.00000 0.00009 0.00009 1.78575 D38 -1.78619 0.00003 0.00000 0.00067 0.00067 -1.78551 D39 2.69632 0.00005 0.00000 0.00038 0.00038 2.69669 D40 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00003 D41 1.80046 -0.00002 0.00000 0.00054 0.00054 1.80100 D42 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00002 D43 -2.69670 -0.00005 0.00000 0.00006 0.00006 -2.69664 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.202202D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.1197 -DE/DX = 0.0002 ! ! R5 R(4,5) 1.1019 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3976 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3815 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1197 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3825 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7315 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.26 -DE/DX = 0.0 ! ! A3 A(2,1,14) 88.8383 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9987 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.6678 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.3368 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6432 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.2045 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3728 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3732 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.2037 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6436 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2591 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0005 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3307 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7322 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8401 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6685 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1768 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.8533 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9489 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2541 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0034 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.018 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.952 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.8447 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.1849 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0191 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0013 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2538 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6749 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6018 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.615 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.1083 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9794 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.7439 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7153 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.7612 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.5014 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.2546 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.7311 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5287 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -51.7958 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.7276 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.0125 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.8517 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0015 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0014 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.8487 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 34.5952 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -169.1106 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -59.7487 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6816 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6126 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9745 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 174.0461 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.6937 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 51.8314 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.5361 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.7962 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6786 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.4951 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.765 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2902 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0206 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.1922 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.3108 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.3409 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.4876 -DE/DX = 0.0001 ! ! D40 D(12,11,14,16) -0.0094 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.159 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0126 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5096 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394728 -1.413941 0.507873 2 1 0 0.108759 -1.048031 1.505906 3 1 0 0.284199 -2.498129 0.366611 4 6 0 1.256880 -0.696606 -0.298806 5 1 0 1.838405 -1.219129 -1.075283 6 6 0 1.254503 0.700944 -0.298616 7 1 0 1.834264 1.225659 -1.074933 8 6 0 0.389891 1.415105 0.508238 9 1 0 0.105071 1.047873 1.506115 10 1 0 0.275674 2.498954 0.367329 11 6 0 -1.456147 0.688796 -0.238626 12 1 0 -1.994487 1.238191 0.548088 13 1 0 -1.310769 1.239064 -1.179561 14 6 0 -1.453889 -0.693732 -0.238469 15 1 0 -1.306923 -1.243756 -1.179301 16 1 0 -1.990315 -1.244671 0.548476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100790 0.000000 3 H 1.098925 1.852447 0.000000 4 C 1.381523 2.167641 2.152760 0.000000 5 H 2.151403 3.111830 2.475975 1.101870 0.000000 6 C 2.421235 2.761874 3.408532 1.397552 2.151937 7 H 3.397798 3.848086 4.283381 2.151941 2.444791 8 C 2.829050 2.672342 3.917222 2.421221 3.397781 9 H 2.672249 2.095907 3.728899 2.761812 3.848033 10 H 3.917228 3.728984 4.997091 3.408534 4.283386 11 C 2.899052 2.917000 3.681251 3.046879 3.897979 12 H 3.569842 3.250826 4.380119 3.877120 4.833716 13 H 3.576953 3.802315 4.347549 3.333972 3.996359 14 C 2.119697 2.368595 2.577387 2.711442 3.437368 15 H 2.402319 3.041842 2.548522 2.765453 3.147143 16 H 2.391387 2.315481 2.603392 3.400373 4.158887 6 7 8 9 10 6 C 0.000000 7 H 1.101870 0.000000 8 C 1.381519 2.151403 0.000000 9 H 2.167627 3.111836 1.100790 0.000000 10 H 2.152772 2.476006 1.098922 1.852451 0.000000 11 C 2.711341 3.437214 2.119714 2.368640 2.577412 12 H 3.400218 4.158569 2.391264 2.315639 2.603042 13 H 2.765187 3.146802 2.402478 3.042041 2.548919 14 C 3.046987 3.898165 2.899015 2.916696 3.681253 15 H 3.334422 3.996994 3.577221 3.802203 4.347937 16 H 3.877090 4.833776 3.569510 3.250149 4.379754 11 12 13 14 15 11 C 0.000000 12 H 1.100257 0.000000 13 H 1.099676 1.858021 0.000000 14 C 1.382530 2.154819 2.154492 0.000000 15 H 2.154506 3.101077 2.482823 1.099677 0.000000 16 H 2.154799 2.482865 3.101102 1.100258 1.858020 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 0.383869 -1.414599 0.511995 2 1 0 0.089182 -1.048086 1.507268 3 1 0 0.272695 -2.498595 0.369768 4 6 0 1.254889 -0.698905 -0.286574 5 1 0 1.842745 -1.222552 -1.057506 6 6 0 1.255064 0.698647 -0.286496 7 1 0 1.843068 1.222239 -1.057352 8 6 0 0.384197 1.414451 0.512134 9 1 0 0.089322 1.047821 1.507307 10 1 0 0.273292 2.498495 0.370085 11 6 0 -1.456049 0.691453 -0.252037 12 1 0 -2.000770 1.241895 0.529537 13 1 0 -1.300811 1.241379 -1.191596 14 6 0 -1.456318 -0.691076 -0.251770 15 1 0 -1.301503 -1.241445 -1.191141 16 1 0 -2.001137 -1.240970 0.530123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761372 3.8582035 2.4537424 ********************************************************************** 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 -- -1.36482 -1.17094 -1.10567 -0.89137 -0.80923 Alpha occ. eigenvalues -- -0.68408 -0.61840 -0.58399 -0.53133 -0.51045 Alpha occ. eigenvalues -- -0.49736 -0.46892 -0.45564 -0.43858 -0.42471 Alpha occ. eigenvalues -- -0.32503 -0.32397 Alpha virt. eigenvalues -- 0.02314 0.03381 0.10687 0.15318 0.15507 Alpha virt. eigenvalues -- 0.16098 0.16360 0.16857 0.16980 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19151 0.20524 0.20551 0.20743 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169098 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890058 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.878576 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890059 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897611 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892009 0.000000 0.000000 0.000000 14 C 0.000000 4.212183 0.000000 0.000000 15 H 0.000000 0.000000 0.892004 0.000000 16 H 0.000000 0.000000 0.000000 0.895389 Mulliken charges: 1 1 C -0.169098 2 H 0.109942 3 H 0.102385 4 C -0.165092 5 H 0.121424 6 C -0.165078 7 H 0.121424 8 C -0.169103 9 H 0.109941 10 H 0.102389 11 C -0.212171 12 H 0.104623 13 H 0.107991 14 C -0.212183 15 H 0.107996 16 H 0.104611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043229 4 C -0.043669 6 C -0.043654 8 C 0.043227 11 C 0.000442 14 C 0.000424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0001 Z= 0.1266 Tot= 0.5603 N-N= 1.421981032138D+02 E-N=-2.403627950790D+02 KE=-2.140114973293D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RAM1|ZDO|C6H10|PW1413|08-Feb-2016|0 ||# opt=(calcfc,ts,modredundant) freq ram1 scf=qc geom=connectivity ge nchk||PSRWDATSOPT||0,1|C,0.3947280418,-1.4139410377,0.5078728465|H,0.1 087588569,-1.0480309284,1.5059063669|H,0.2841993471,-2.4981294334,0.36 66105137|C,1.2568798242,-0.6966058446,-0.298806006|H,1.8384045507,-1.2 191286418,-1.0752828777|C,1.2545033326,0.7009440391,-0.2986161786|H,1. 8342644887,1.225659122,-1.07493298|C,0.3898907665,1.4151047186,0.50823 83859|H,0.1050709871,1.0478726813,1.506114863|H,0.2756736402,2.4989538 247,0.3673287583|C,-1.4561469412,0.6887959323,-0.2386258832|H,-1.99448 73845,1.2381912028,0.5480880911|H,-1.3107692304,1.2390641836,-1.179560 6775|C,-1.4538892417,-0.6937319418,-0.2384691118|H,-1.3069229052,-1.24 37563222,-1.1793009957|H,-1.9903151327,-1.2446705545,0.5484758849||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=0.000e+000|RMSF=9.67 0e-005|Dipole=-0.214245,-0.000338,0.0518208|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 10:42:59 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,8=3,35=1,98=1/8; 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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWDATSOPT2.chk" ----------- PSRWDATSOPT ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3947280418,-1.4139410377,0.5078728465 H,0,0.1087588569,-1.0480309284,1.5059063669 H,0,0.2841993471,-2.4981294334,0.3666105137 C,0,1.2568798242,-0.6966058446,-0.298806006 H,0,1.8384045507,-1.2191286418,-1.0752828777 C,0,1.2545033326,0.7009440391,-0.2986161786 H,0,1.8342644887,1.225659122,-1.07493298 C,0,0.3898907665,1.4151047186,0.5082383859 H,0,0.1050709871,1.0478726813,1.506114863 H,0,0.2756736402,2.4989538247,0.3673287583 C,0,-1.4561469412,0.6887959323,-0.2386258832 H,0,-1.9944873845,1.2381912028,0.5480880911 H,0,-1.3107692304,1.2390641836,-1.1795606775 C,0,-1.4538892417,-0.6937319418,-0.2384691118 H,0,-1.3069229052,-1.2437563222,-1.1793009957 H,0,-1.9903151327,-1.2446705545,0.5484758849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1197 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1019 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3976 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3815 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1197 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3825 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7315 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.26 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.8383 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9987 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.6678 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.3368 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.6432 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.2045 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3728 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3732 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.2037 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6436 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2591 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0005 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.3307 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7322 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 88.8401 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.6685 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.1768 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.8533 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9489 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2541 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0034 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.018 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.952 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.8447 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.1849 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0191 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0013 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2538 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.6749 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.6018 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.615 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.1083 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9794 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.7439 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.7153 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.7612 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -52.5014 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -175.2546 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -52.7311 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 62.5287 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -51.7958 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.7276 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.0125 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.8517 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0015 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0014 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.8487 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 34.5952 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -169.1106 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -59.7487 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -155.6816 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6126 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.9745 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 174.0461 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.6937 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 51.8314 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 52.5361 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.7962 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.6786 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -62.4951 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 52.765 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.2902 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0206 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -103.1922 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.3108 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.3409 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.4876 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0094 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 103.159 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0126 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5096 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 0.394728 -1.413941 0.507873 2 1 0 0.108759 -1.048031 1.505906 3 1 0 0.284199 -2.498129 0.366611 4 6 0 1.256880 -0.696606 -0.298806 5 1 0 1.838405 -1.219129 -1.075283 6 6 0 1.254503 0.700944 -0.298616 7 1 0 1.834264 1.225659 -1.074933 8 6 0 0.389891 1.415105 0.508238 9 1 0 0.105071 1.047873 1.506115 10 1 0 0.275674 2.498954 0.367329 11 6 0 -1.456147 0.688796 -0.238626 12 1 0 -1.994487 1.238191 0.548088 13 1 0 -1.310769 1.239064 -1.179561 14 6 0 -1.453889 -0.693732 -0.238469 15 1 0 -1.306923 -1.243756 -1.179301 16 1 0 -1.990315 -1.244671 0.548476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100790 0.000000 3 H 1.098925 1.852447 0.000000 4 C 1.381523 2.167641 2.152760 0.000000 5 H 2.151403 3.111830 2.475975 1.101870 0.000000 6 C 2.421235 2.761874 3.408532 1.397552 2.151937 7 H 3.397798 3.848086 4.283381 2.151941 2.444791 8 C 2.829050 2.672342 3.917222 2.421221 3.397781 9 H 2.672249 2.095907 3.728899 2.761812 3.848033 10 H 3.917228 3.728984 4.997091 3.408534 4.283386 11 C 2.899052 2.917000 3.681251 3.046879 3.897979 12 H 3.569842 3.250826 4.380119 3.877120 4.833716 13 H 3.576953 3.802315 4.347549 3.333972 3.996359 14 C 2.119697 2.368595 2.577387 2.711442 3.437368 15 H 2.402319 3.041842 2.548522 2.765453 3.147143 16 H 2.391387 2.315481 2.603392 3.400373 4.158887 6 7 8 9 10 6 C 0.000000 7 H 1.101870 0.000000 8 C 1.381519 2.151403 0.000000 9 H 2.167627 3.111836 1.100790 0.000000 10 H 2.152772 2.476006 1.098922 1.852451 0.000000 11 C 2.711341 3.437214 2.119714 2.368640 2.577412 12 H 3.400218 4.158569 2.391264 2.315639 2.603042 13 H 2.765187 3.146802 2.402478 3.042041 2.548919 14 C 3.046987 3.898165 2.899015 2.916696 3.681253 15 H 3.334422 3.996994 3.577221 3.802203 4.347937 16 H 3.877090 4.833776 3.569510 3.250149 4.379754 11 12 13 14 15 11 C 0.000000 12 H 1.100257 0.000000 13 H 1.099676 1.858021 0.000000 14 C 1.382530 2.154819 2.154492 0.000000 15 H 2.154506 3.101077 2.482823 1.099677 0.000000 16 H 2.154799 2.482865 3.101102 1.100258 1.858020 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 0.383869 -1.414599 0.511995 2 1 0 0.089182 -1.048086 1.507268 3 1 0 0.272695 -2.498595 0.369768 4 6 0 1.254889 -0.698905 -0.286574 5 1 0 1.842745 -1.222552 -1.057506 6 6 0 1.255064 0.698647 -0.286496 7 1 0 1.843068 1.222239 -1.057352 8 6 0 0.384197 1.414451 0.512134 9 1 0 0.089322 1.047821 1.507307 10 1 0 0.273292 2.498495 0.370085 11 6 0 -1.456049 0.691453 -0.252037 12 1 0 -2.000770 1.241895 0.529537 13 1 0 -1.300811 1.241379 -1.191596 14 6 0 -1.456318 -0.691076 -0.251770 15 1 0 -1.301503 -1.241445 -1.191141 16 1 0 -2.001137 -1.240970 0.530123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761372 3.8582035 2.4537424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1981032138 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWDATSOPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep J ints in memory in canonical form, NReq=882618. SCF Done: E(RAM1) = 0.111654789256 a.u. after 1 cycles Convg = 0.4101D-07 1 Fock formations. S**2 = 0.0000 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.63D-04 Max=8.23D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.45D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.70 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 -- -1.36482 -1.17094 -1.10567 -0.89137 -0.80923 Alpha occ. eigenvalues -- -0.68408 -0.61840 -0.58399 -0.53133 -0.51045 Alpha occ. eigenvalues -- -0.49736 -0.46892 -0.45564 -0.43858 -0.42471 Alpha occ. eigenvalues -- -0.32503 -0.32397 Alpha virt. eigenvalues -- 0.02314 0.03381 0.10687 0.15318 0.15507 Alpha virt. eigenvalues -- 0.16098 0.16360 0.16857 0.16980 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19151 0.20524 0.20551 0.20743 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169098 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890058 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.878576 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890059 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897611 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892009 0.000000 0.000000 0.000000 14 C 0.000000 4.212183 0.000000 0.000000 15 H 0.000000 0.000000 0.892004 0.000000 16 H 0.000000 0.000000 0.000000 0.895389 Mulliken charges: 1 1 C -0.169098 2 H 0.109942 3 H 0.102385 4 C -0.165092 5 H 0.121424 6 C -0.165078 7 H 0.121424 8 C -0.169103 9 H 0.109941 10 H 0.102389 11 C -0.212171 12 H 0.104623 13 H 0.107991 14 C -0.212183 15 H 0.107996 16 H 0.104611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043229 4 C -0.043669 6 C -0.043654 8 C 0.043227 11 C 0.000442 14 C 0.000424 APT charges: 1 1 C -0.032834 2 H 0.044975 3 H 0.067417 4 C -0.169053 5 H 0.101479 6 C -0.169031 7 H 0.101482 8 C -0.032856 9 H 0.044973 10 H 0.067423 11 C -0.129168 12 H 0.064709 13 H 0.052472 14 C -0.129204 15 H 0.052489 16 H 0.064689 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079557 4 C -0.067574 6 C -0.067549 8 C 0.079541 11 C -0.011987 14 C -0.012026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0001 Z= 0.1266 Tot= 0.5603 N-N= 1.421981032138D+02 E-N=-2.403627950792D+02 KE=-2.140114973293D+01 Exact polarizability: 66.705 0.001 74.371 -8.432 0.002 41.022 Approx polarizability: 55.285 0.002 63.273 -7.341 0.001 28.360 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 --- -954.1822 -10.2493 -9.6683 -9.3322 -0.0031 0.0034 Low frequencies --- 0.0153 146.5795 246.7600 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3365538 1.4089809 1.2382979 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 -- -954.1822 146.5794 246.7599 Red. masses -- 6.2297 1.9533 4.8489 Frc consts -- 3.3418 0.0247 0.1740 IR Inten -- 5.6537 0.2685 0.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 1 -0.27 0.08 -0.16 -0.10 0.12 0.02 0.07 -0.14 0.02 3 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 5 1 -0.12 0.05 -0.13 0.02 -0.09 0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 12 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 13 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 14 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 271.9486 388.9816 421.4945 Red. masses -- 2.8234 2.8253 2.0640 Frc consts -- 0.1230 0.2519 0.2160 IR Inten -- 0.4691 0.0421 2.5027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.09 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 9 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 10 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 12 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 505.9105 629.4566 685.0116 Red. masses -- 3.5554 2.0827 1.0988 Frc consts -- 0.5361 0.4862 0.3038 IR Inten -- 0.8585 0.5486 1.2897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 3 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 5 1 0.25 -0.07 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 -0.06 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 13 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 14 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.0713 816.5943 876.0759 Red. masses -- 1.1436 1.2527 1.0231 Frc consts -- 0.3581 0.4922 0.4626 IR Inten -- 20.2921 0.3663 0.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 3 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 13 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 14 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.3265 923.3922 938.5544 Red. masses -- 1.2128 1.1532 1.0714 Frc consts -- 0.6000 0.5794 0.5561 IR Inten -- 2.0817 29.4052 0.9455 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 3 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 4 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 0.07 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 1 0.07 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 9 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 10 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.04 0.42 0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.04 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.4339 992.5135 1046.5487 Red. masses -- 1.4585 1.2846 1.0835 Frc consts -- 0.8328 0.7456 0.6992 IR Inten -- 4.6308 2.4702 1.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 3 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 4 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.05 -0.02 -0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.05 -0.02 0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 10 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.5176 1100.6953 1101.1610 Red. masses -- 1.5753 1.2070 1.3601 Frc consts -- 1.0997 0.8615 0.9717 IR Inten -- 0.1037 35.4583 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 2 1 -0.37 -0.22 0.02 0.34 -0.05 0.10 0.24 -0.19 0.15 3 1 0.21 0.11 -0.36 0.26 -0.04 0.12 0.38 0.00 -0.01 4 6 0.02 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 5 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 6 6 -0.02 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 7 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 8 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 9 1 0.37 -0.22 -0.02 0.34 0.05 0.11 -0.24 -0.19 -0.15 10 1 -0.21 0.11 0.36 0.27 0.04 0.12 -0.38 0.00 0.02 11 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 0.12 0.04 0.06 0.31 0.09 0.15 -0.27 -0.10 -0.13 13 1 0.20 0.01 0.04 0.35 0.11 0.11 -0.30 -0.04 -0.07 14 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 15 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.31 -0.04 0.08 16 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 0.28 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6313 1208.4489 1268.1725 Red. masses -- 1.4782 1.1968 1.1689 Frc consts -- 1.1935 1.0297 1.1076 IR Inten -- 0.0805 0.2396 0.4077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 3 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 8 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 9 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 10 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 13 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1354.0111 1370.9487 1393.1753 Red. masses -- 1.1955 1.2470 1.1025 Frc consts -- 1.2913 1.3809 1.2608 IR Inten -- 0.0228 0.4071 0.7198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 2 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 3 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.41 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 6 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 8 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 10 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.03 0.41 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 -0.16 -0.02 0.26 -0.17 0.02 0.16 -0.11 13 1 -0.07 0.38 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 14 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.26 -0.17 -0.02 0.16 0.11 28 29 30 A A A Frequencies -- 1395.7493 1484.3593 1541.3885 Red. masses -- 1.1157 1.8433 3.8083 Frc consts -- 1.2806 2.3929 5.3310 IR Inten -- 0.3079 0.9807 3.6719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 2 1 0.07 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 3 1 0.10 0.01 -0.17 0.21 -0.03 -0.43 -0.21 0.00 0.09 4 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 1 0.02 0.06 -0.01 0.09 0.07 -0.13 -0.11 -0.05 0.05 6 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 7 1 -0.02 0.06 0.01 0.09 -0.07 -0.13 -0.11 0.05 0.05 8 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 9 1 -0.07 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 10 1 -0.10 0.01 0.17 0.21 0.03 -0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 14 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1690.7843 1721.3102 3144.3253 Red. masses -- 6.6623 8.8703 1.0978 Frc consts -- 11.2215 15.4848 6.3950 IR Inten -- 3.8860 0.0602 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 1 -0.07 0.21 0.09 -0.12 0.18 0.00 0.05 -0.06 -0.16 3 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 4 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 8 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.07 0.21 -0.09 -0.12 -0.18 0.00 -0.05 -0.06 0.16 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 11 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 12 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 13 1 -0.01 -0.01 -0.01 -0.03 0.03 0.19 0.06 0.24 -0.38 14 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3148.9875 3150.4408 3173.8818 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3904 6.3824 6.5801 IR Inten -- 3.0143 0.7594 7.6624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 -0.16 0.18 0.52 -0.14 0.16 0.45 0.00 0.00 0.01 3 1 0.04 0.31 0.02 0.04 0.28 0.02 0.01 0.05 0.01 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 0.03 -0.03 -0.04 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 0.03 0.03 -0.04 8 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 0.01 10 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 0.01 -0.05 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 12 1 0.02 -0.03 -0.04 0.08 -0.08 -0.11 -0.28 0.30 0.40 13 1 0.00 0.02 -0.02 0.02 0.07 -0.12 -0.05 -0.22 0.33 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 -0.06 15 1 0.00 -0.02 -0.02 -0.02 0.07 0.12 -0.05 0.22 0.33 16 1 0.02 0.03 -0.04 -0.08 -0.08 0.11 -0.28 -0.30 0.40 37 38 39 A A A Frequencies -- 3174.4261 3183.3048 3187.0636 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4422 6.4829 6.2877 IR Inten -- 12.3638 42.1619 18.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 3 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 4 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 6 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 8 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.08 0.08 -0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 10 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 13 1 0.00 0.01 -0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 0.01 0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.7353 3197.6820 3198.3858 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3285 6.3552 6.3313 IR Inten -- 2.1810 4.4525 40.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 -0.06 0.09 0.21 3 1 0.05 0.46 0.07 0.06 0.61 0.09 -0.04 -0.36 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 9 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 0.06 0.09 -0.21 10 1 -0.05 0.46 -0.07 0.06 -0.60 0.09 0.04 -0.37 0.05 11 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 13 1 -0.05 -0.16 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 14 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 -0.29 -0.01 0.03 0.06 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.40508 467.76724 735.50557 X 0.99964 0.00006 -0.02693 Y -0.00006 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18516 0.11776 Rotational constants (GHZ): 4.37614 3.85820 2.45374 1 imaginary frequencies ignored. Zero-point vibrational energy 371818.7 (Joules/Mol) 88.86681 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.89 355.03 391.27 559.66 606.44 (Kelvin) 727.89 905.65 985.58 1048.97 1174.90 1260.48 1318.39 1328.55 1350.37 1416.38 1428.00 1505.75 1566.13 1583.65 1584.32 1684.28 1738.69 1824.62 1948.12 1972.49 2004.47 2008.17 2135.66 2217.71 2432.66 2476.58 4523.98 4530.68 4532.78 4566.50 4567.29 4580.06 4585.47 4597.94 4600.75 4601.76 Zero-point correction= 0.141618 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112353 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.891 76.588 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.929 11.005 Vibration 1 0.617 1.906 2.716 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.584 Vibration 4 0.757 1.494 1.004 Vibration 5 0.784 1.424 0.887 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.209478D-51 -51.678861 -118.994975 Total V=0 0.288993D+14 13.460887 30.994838 Vib (Bot) 0.531527D-64 -64.274475 -147.997447 Vib (Bot) 1 0.138469D+01 0.141352 0.325476 Vib (Bot) 2 0.792145D+00 -0.101195 -0.233010 Vib (Bot) 3 0.709947D+00 -0.148774 -0.342565 Vib (Bot) 4 0.461878D+00 -0.335473 -0.772455 Vib (Bot) 5 0.416111D+00 -0.380790 -0.876802 Vib (Bot) 6 0.323158D+00 -0.490585 -1.129614 Vib (V=0) 0.733286D+01 0.865273 1.992365 Vib (V=0) 1 0.197220D+01 0.294950 0.679148 Vib (V=0) 2 0.143675D+01 0.157380 0.362381 Vib (V=0) 3 0.136835D+01 0.136196 0.313603 Vib (V=0) 4 0.118068D+01 0.072134 0.166094 Vib (V=0) 5 0.115050D+01 0.060886 0.140196 Vib (V=0) 6 0.109534D+01 0.039549 0.091066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134839D+06 5.129816 11.811839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075287 -0.000169635 0.000227308 2 1 -0.000019019 0.000019718 -0.000023557 3 1 -0.000031212 0.000020260 -0.000009532 4 6 0.000103780 -0.000039964 -0.000129610 5 1 0.000003190 -0.000003960 -0.000004182 6 6 0.000106278 0.000038233 -0.000130010 7 1 0.000003610 0.000003812 -0.000003909 8 6 0.000070475 0.000168934 0.000225775 9 1 -0.000019614 -0.000017684 -0.000022632 10 1 -0.000030391 -0.000019897 -0.000010752 11 6 -0.000232939 0.000189455 -0.000097690 12 1 0.000054859 -0.000009279 0.000020805 13 1 0.000047020 -0.000006065 0.000020195 14 6 -0.000235076 -0.000190288 -0.000101081 15 1 0.000047986 0.000008130 0.000019505 16 1 0.000055766 0.000008230 0.000019366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235076 RMS 0.000096696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216773 RMS 0.000047692 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 --- -0.09553 0.00173 0.01117 0.01184 0.01227 Eigenvalues --- 0.01774 0.02022 0.02444 0.02945 0.03085 Eigenvalues --- 0.03322 0.03443 0.03583 0.04538 0.04688 Eigenvalues --- 0.04859 0.05283 0.05369 0.05523 0.06482 Eigenvalues --- 0.06674 0.06758 0.08097 0.10002 0.11571 Eigenvalues --- 0.11664 0.13383 0.15896 0.34577 0.34601 Eigenvalues --- 0.34653 0.34676 0.35455 0.36048 0.36505 Eigenvalues --- 0.36917 0.37144 0.37433 0.46900 0.60998 Eigenvalues --- 0.61302 0.72751 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 R14 1 -0.57794 -0.57792 -0.17524 0.17516 0.15599 D2 D20 D1 D23 R6 1 -0.15277 0.15274 -0.14072 0.14069 -0.13456 Angle between quadratic step and forces= 79.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040751 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08015 R2 2.07667 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R3 2.61070 0.00019 0.00000 0.00064 0.00064 2.61134 R4 4.00565 0.00015 0.00000 -0.00082 -0.00082 4.00483 R5 2.08223 0.00001 0.00000 -0.00005 -0.00005 2.08218 R6 2.64099 0.00013 0.00000 -0.00014 -0.00014 2.64085 R7 2.08223 0.00001 0.00000 -0.00005 -0.00005 2.08218 R8 2.61069 0.00019 0.00000 0.00065 0.00065 2.61134 R9 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08015 R10 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R11 4.00568 0.00015 0.00000 -0.00085 -0.00085 4.00483 R12 2.07918 -0.00002 0.00000 -0.00007 -0.00007 2.07911 R13 2.07809 -0.00001 0.00000 -0.00008 -0.00008 2.07801 R14 2.61260 0.00022 0.00000 0.00073 0.00073 2.61333 R15 2.07809 -0.00001 0.00000 -0.00008 -0.00008 2.07801 R16 2.07919 -0.00002 0.00000 -0.00008 -0.00008 2.07911 A1 2.00244 0.00001 0.00000 0.00020 0.00020 2.00265 A2 2.11639 0.00000 0.00000 -0.00024 -0.00024 2.11615 A3 1.55052 -0.00002 0.00000 0.00055 0.00055 1.55107 A4 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A5 1.77444 -0.00003 0.00000 -0.00052 -0.00052 1.77392 A6 1.73375 0.00001 0.00000 0.00004 0.00004 1.73379 A7 2.08817 0.00001 0.00000 0.00003 0.00003 2.08820 A8 2.11542 -0.00002 0.00000 -0.00035 -0.00035 2.11507 A9 2.06600 0.00001 0.00000 0.00035 0.00035 2.06635 A10 2.06600 0.00001 0.00000 0.00034 0.00034 2.06635 A11 2.11540 -0.00002 0.00000 -0.00034 -0.00034 2.11507 A12 2.08818 0.00001 0.00000 0.00003 0.00003 2.08820 A13 2.11637 0.00000 0.00000 -0.00022 -0.00022 2.11615 A14 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A15 1.73365 0.00001 0.00000 0.00014 0.00014 1.73379 A16 2.00245 0.00001 0.00000 0.00019 0.00019 2.00265 A17 1.55055 -0.00002 0.00000 0.00052 0.00052 1.55107 A18 1.77445 -0.00003 0.00000 -0.00053 -0.00053 1.77392 A19 1.57388 -0.00002 0.00000 -0.00001 -0.00001 1.57387 A20 1.58569 -0.00002 0.00000 0.00009 0.00009 1.58578 A21 1.91897 -0.00001 0.00000 -0.00013 -0.00013 1.91884 A22 2.01156 0.00001 0.00000 0.00043 0.00043 2.01199 A23 2.09445 0.00000 0.00000 -0.00022 -0.00022 2.09424 A24 2.09471 0.00002 0.00000 -0.00016 -0.00016 2.09455 A25 1.91903 -0.00001 0.00000 -0.00018 -0.00018 1.91884 A26 1.58554 -0.00002 0.00000 0.00024 0.00024 1.58578 A27 1.57402 -0.00002 0.00000 -0.00015 -0.00015 1.57387 A28 2.09473 0.00002 0.00000 -0.00018 -0.00018 2.09455 A29 2.09442 0.00000 0.00000 -0.00018 -0.00018 2.09424 A30 2.01156 0.00001 0.00000 0.00044 0.00044 2.01199 D1 2.71704 0.00002 0.00000 -0.00053 -0.00053 2.71651 D2 -0.60392 0.00002 0.00000 -0.00027 -0.00027 -0.60419 D3 -0.01073 -0.00002 0.00000 -0.00050 -0.00050 -0.01123 D4 2.95150 -0.00002 0.00000 -0.00024 -0.00024 2.95125 D5 -1.91950 0.00001 0.00000 0.00010 0.00010 -1.91940 D6 1.04273 0.00001 0.00000 0.00036 0.00036 1.04308 D7 1.21676 -0.00001 0.00000 -0.00088 -0.00088 1.21588 D8 -2.92799 -0.00001 0.00000 -0.00101 -0.00101 -2.92900 D9 -0.91632 0.00000 0.00000 -0.00058 -0.00058 -0.91690 D10 -3.05877 -0.00001 0.00000 -0.00059 -0.00059 -3.05936 D11 -0.92033 -0.00001 0.00000 -0.00072 -0.00072 -0.92105 D12 1.09133 0.00000 0.00000 -0.00029 -0.00029 1.09105 D13 -0.90401 -0.00002 0.00000 -0.00074 -0.00074 -0.90475 D14 1.23443 -0.00001 0.00000 -0.00087 -0.00087 1.23356 D15 -3.03709 0.00000 0.00000 -0.00044 -0.00044 -3.03753 D16 -2.96447 0.00000 0.00000 -0.00019 -0.00019 -2.96466 D17 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 2.96442 0.00000 0.00000 0.00025 0.00025 2.96467 D20 0.60380 -0.00002 0.00000 0.00039 0.00039 0.60419 D21 -2.95154 0.00002 0.00000 0.00028 0.00028 -2.95125 D22 -1.04281 -0.00001 0.00000 -0.00027 -0.00027 -1.04308 D23 -2.71716 -0.00002 0.00000 0.00064 0.00064 -2.71651 D24 0.01069 0.00002 0.00000 0.00054 0.00054 0.01123 D25 1.91942 -0.00001 0.00000 -0.00002 -0.00002 1.91940 D26 3.03768 0.00000 0.00000 -0.00015 -0.00015 3.03753 D27 -1.23384 0.00001 0.00000 0.00028 0.00028 -1.23356 D28 0.90463 0.00002 0.00000 0.00012 0.00012 0.90475 D29 0.91693 0.00000 0.00000 -0.00003 -0.00003 0.91690 D30 2.92860 0.00000 0.00000 0.00040 0.00040 2.92900 D31 -1.21612 0.00001 0.00000 0.00024 0.00024 -1.21588 D32 -1.09074 0.00000 0.00000 -0.00030 -0.00030 -1.09105 D33 0.92092 0.00000 0.00000 0.00013 0.00013 0.92105 D34 3.05939 0.00001 0.00000 -0.00003 -0.00003 3.05936 D35 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D36 -1.80104 0.00002 0.00000 0.00027 0.00027 -1.80077 D37 1.78566 -0.00003 0.00000 -0.00004 -0.00004 1.78562 D38 -1.78619 0.00003 0.00000 0.00057 0.00057 -1.78562 D39 2.69632 0.00005 0.00000 0.00048 0.00048 2.69679 D40 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D41 1.80046 -0.00002 0.00000 0.00031 0.00031 1.80077 D42 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D43 -2.69670 -0.00005 0.00000 -0.00009 -0.00009 -2.69679 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.440362D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.1197 -DE/DX = 0.0002 ! ! R5 R(4,5) 1.1019 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3976 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3815 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1197 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3825 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7315 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.26 -DE/DX = 0.0 ! ! A3 A(2,1,14) 88.8383 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9987 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.6678 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.3368 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6432 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.2045 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3728 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3732 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.2037 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6436 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2591 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0005 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3307 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7322 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8401 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6685 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1768 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.8533 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9489 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2541 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0034 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.018 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.952 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.8447 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.1849 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0191 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0013 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2538 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6749 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6018 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.615 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.1083 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9794 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.7439 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7153 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.7612 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.5014 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.2546 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.7311 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5287 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -51.7958 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.7276 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.0125 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.8517 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0015 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0014 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.8487 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 34.5952 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -169.1106 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -59.7487 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6816 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6126 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9745 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 174.0461 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.6937 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 51.8314 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.5361 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.7962 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6786 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.4951 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.765 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2902 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0206 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.1922 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.3108 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.3409 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.4876 -DE/DX = 0.0001 ! ! D40 D(12,11,14,16) -0.0094 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.159 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0126 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5096 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RAM1|ZDO|C6H10|PW1413|08-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||PSRW DATSOPT||0,1|C,0.3947280418,-1.4139410377,0.5078728465|H,0.1087588569, -1.0480309284,1.5059063669|H,0.2841993471,-2.4981294334,0.3666105137|C ,1.2568798242,-0.6966058446,-0.298806006|H,1.8384045507,-1.2191286418, -1.0752828777|C,1.2545033326,0.7009440391,-0.2986161786|H,1.8342644887 ,1.225659122,-1.07493298|C,0.3898907665,1.4151047186,0.5082383859|H,0. 1050709871,1.0478726813,1.506114863|H,0.2756736402,2.4989538247,0.3673 287583|C,-1.4561469412,0.6887959323,-0.2386258832|H,-1.9944873845,1.23 81912028,0.5480880911|H,-1.3107692304,1.2390641836,-1.1795606775|C,-1. 4538892417,-0.6937319418,-0.2384691118|H,-1.3069229052,-1.2437563222,- 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0.00000391,-0.00007048,-0.00016893,-0.00022578,0.00001961,0.00001768,0 .00002263,0.00003039,0.00001990,0.00001075,0.00023294,-0.00018946,0.00 009769,-0.00005486,0.00000928,-0.00002081,-0.00004702,0.00000607,-0.00 002019,0.00023508,0.00019029,0.00010108,-0.00004799,-0.00000813,-0.000 01951,-0.00005577,-0.00000823,-0.00001937|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 10:43:04 2016.