Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3576. 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 20-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\ii_ts_am1_opt+freq_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28895 -1.60044 -0.50592 H 0.67187 -2.62083 -0.48935 C 0.25327 -1.08246 0.72405 H 0.27455 -1.75199 1.60322 C 0.18653 0.32949 1.04481 H 0.16556 0.55347 2.12697 C 0.13585 1.33171 0.17111 H -0.48228 2.22788 0.11723 C 1.82127 0.90925 -1.1783 H 1.74599 1.59003 -2.0369 C 1.95064 -0.39825 -1.30185 H 2.00436 -0.89171 -2.28162 H -0.64804 -2.11817 -0.71116 H 2.84335 1.23761 -0.98952 H 3.01613 -0.62033 -1.24259 H 0.96664 1.91265 0.5716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3351 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.09 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1053 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4495 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3306 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3197 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.0134 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 104.5785 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 81.9639 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 98.1331 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 109.5593 calculate D2E/DX2 analytically ! ! A6 A(11,1,13) 147.2158 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.8193 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 125.6653 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 114.5154 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 114.5154 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 126.1697 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.3106 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 132.3255 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 103.2348 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.5363 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 124.1952 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 90.6991 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 75.1549 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9358 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.8315 calculate D2E/DX2 analytically ! ! A21 A(7,9,14) 123.6615 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 123.2055 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 90.7408 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 102.8711 calculate D2E/DX2 analytically ! ! A25 A(1,11,9) 115.6891 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 96.5554 calculate D2E/DX2 analytically ! ! A27 A(1,11,15) 127.3969 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 122.2384 calculate D2E/DX2 analytically ! ! A29 A(9,11,15) 107.0135 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 84.7876 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -19.3314 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 160.6687 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) -128.4348 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,5) 51.5653 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,4) 69.3822 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,5) -110.6178 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,9) -167.4786 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,12) 61.8949 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,15) -26.5432 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,9) -53.1827 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,12) 176.1907 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,15) 87.7527 calculate D2E/DX2 analytically ! ! D13 D(13,1,11,9) 94.6447 calculate D2E/DX2 analytically ! ! D14 D(13,1,11,12) -35.9819 calculate D2E/DX2 analytically ! ! D15 D(13,1,11,15) -124.42 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,6) 179.9998 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,7) 0.7661 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,7) -179.2338 calculate D2E/DX2 analytically ! ! D20 D(3,5,7,8) 134.5463 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,9) -51.1265 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,16) -127.5716 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,8) -44.6541 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,9) 129.6732 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,16) 53.228 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 170.0893 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 34.1535 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,14) -86.5028 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -14.9796 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -150.9154 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,14) 88.4283 calculate D2E/DX2 analytically ! ! D32 D(16,7,9,10) -95.4918 calculate D2E/DX2 analytically ! ! D33 D(16,7,9,11) 128.5724 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,14) 7.9161 calculate D2E/DX2 analytically ! ! D35 D(7,9,11,1) 11.5859 calculate D2E/DX2 analytically ! ! D36 D(7,9,11,12) 128.5318 calculate D2E/DX2 analytically ! ! D37 D(7,9,11,15) -136.8419 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,1) -116.1544 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) 0.7915 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,15) 95.4177 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,1) 144.3246 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) -98.7295 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,15) -4.1033 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 0.288945 -1.600443 -0.505921 2 1 0 0.671868 -2.620833 -0.489350 3 6 0 0.253273 -1.082458 0.724052 4 1 0 0.274550 -1.751994 1.603223 5 6 0 0.186527 0.329492 1.044815 6 1 0 0.165563 0.553472 2.126973 7 6 0 0.135849 1.331714 0.171106 8 1 0 -0.482281 2.227880 0.117232 9 6 0 1.821268 0.909249 -1.178295 10 1 0 1.745988 1.590033 -2.036898 11 6 0 1.950642 -0.398252 -1.301849 12 1 0 2.004359 -0.891710 -2.281617 13 1 0 -0.648037 -2.118173 -0.711156 14 1 0 2.843346 1.237612 -0.989522 15 1 0 3.016133 -0.620327 -1.242592 16 1 0 0.966642 1.912652 0.571597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090000 0.000000 3 C 1.335071 2.003538 0.000000 4 H 2.114631 2.300350 1.105293 0.000000 5 C 2.477886 3.360600 1.449464 2.156884 0.000000 6 H 3.403925 4.144600 2.156884 2.366720 1.105293 7 C 3.013196 4.043037 2.479468 3.402859 1.330558 8 H 3.954639 5.020958 3.444939 4.315131 2.216211 9 C 3.016398 3.775877 3.169295 4.148662 2.819702 10 H 3.827009 4.613028 4.122287 5.156040 3.676661 11 C 2.200000 2.689848 2.730105 3.616814 3.024656 12 H 2.568666 2.824468 3.483781 4.338699 3.982587 13 H 1.090000 1.429690 1.986174 2.518255 3.125858 14 H 3.848817 4.455680 3.876537 4.717921 3.467261 15 H 2.990128 3.172535 3.422667 4.110427 3.760460 16 H 3.736598 4.665297 3.082665 3.869480 1.827269 6 7 8 9 10 6 H 0.000000 7 C 2.105222 0.000000 8 H 2.694885 1.090000 0.000000 9 C 3.713857 2.200000 2.953560 0.000000 10 H 4.572748 2.744915 3.164223 1.098332 0.000000 11 C 3.981094 2.907895 3.850906 1.319683 2.129662 12 H 4.990530 3.801420 4.655072 2.119975 2.507128 13 H 3.981785 3.646173 4.427400 3.934586 4.608658 14 H 4.165466 2.947279 3.642159 1.090000 1.557366 15 H 4.567004 3.755668 4.711720 1.942019 2.670184 16 H 2.215467 1.090000 1.550868 2.190737 2.741480 11 12 13 14 15 11 C 0.000000 12 H 1.098332 0.000000 13 H 3.171778 3.317493 0.000000 14 H 1.889582 2.628197 4.850621 0.000000 15 H 1.090000 1.475435 3.994009 1.883039 0.000000 16 H 3.133423 4.133055 4.527714 2.532744 3.729301 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 0.843461 -1.342206 0.439688 2 1 0 1.090438 -2.320754 0.027927 3 6 0 1.418904 -0.366422 -0.266800 4 1 0 2.280705 -0.595485 -0.919871 5 6 0 1.015780 1.025853 -0.269198 6 1 0 1.622477 1.677857 -0.923784 7 6 0 0.022176 1.556904 0.438702 8 1 0 -0.047988 2.463674 1.039489 9 6 0 -1.681495 0.242708 -0.019984 10 1 0 -2.502256 0.502439 0.662089 11 6 0 -1.237696 -0.989714 -0.180422 12 1 0 -1.674284 -1.843936 0.354393 13 1 0 1.521874 -1.671831 1.226583 14 1 0 -2.335227 0.379437 -0.881401 15 1 0 -1.747772 -1.401543 -1.051237 16 1 0 -0.494746 2.047400 -0.386104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2623162 3.5974334 2.1810827 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8997355828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.405143212277 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0190 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=1.67D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.18D-03 Max=3.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.87D-04 Max=8.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.98D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.97D-05 Max=2.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.42D-06 Max=5.91D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-06 Max=1.15D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.89D-07 Max=2.27D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=5.18D-08 Max=3.80D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.26D-09 Max=4.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35339 -1.22802 -1.15453 -0.88750 -0.79868 Alpha occ. eigenvalues -- -0.67303 -0.61106 -0.54461 -0.53883 -0.51913 Alpha occ. eigenvalues -- -0.49536 -0.48707 -0.45924 -0.38341 -0.36489 Alpha occ. eigenvalues -- -0.31547 -0.30277 Alpha virt. eigenvalues -- -0.01065 0.02208 0.05148 0.12875 0.15108 Alpha virt. eigenvalues -- 0.15944 0.16982 0.17286 0.17995 0.18220 Alpha virt. eigenvalues -- 0.19176 0.19499 0.19873 0.20986 0.21442 Alpha virt. eigenvalues -- 0.22011 0.22786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147666 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.958000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148495 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890896 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152739 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834592 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.179298 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914194 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.127471 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.929910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.866111 0.000000 0.000000 0.000000 14 H 0.000000 0.936623 0.000000 0.000000 15 H 0.000000 0.000000 0.925489 0.000000 16 H 0.000000 0.000000 0.000000 0.953463 Mulliken charges: 1 1 C -0.147666 2 H 0.042000 3 C -0.148495 4 H 0.109104 5 C -0.152739 6 H 0.114919 7 C -0.149971 8 H 0.165408 9 C -0.179298 10 H 0.085806 11 C -0.127471 12 H 0.070090 13 H 0.133889 14 H 0.063377 15 H 0.074511 16 H 0.046537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028223 3 C -0.039391 5 C -0.037819 7 C 0.061973 9 C -0.030116 11 C 0.017129 APT charges: 1 1 C -0.147666 2 H 0.042000 3 C -0.148495 4 H 0.109104 5 C -0.152739 6 H 0.114919 7 C -0.149971 8 H 0.165408 9 C -0.179298 10 H 0.085806 11 C -0.127471 12 H 0.070090 13 H 0.133889 14 H 0.063377 15 H 0.074511 16 H 0.046537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028223 3 C -0.039391 5 C -0.037819 7 C 0.061973 9 C -0.030116 11 C 0.017129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2062 Y= 0.2508 Z= -0.4654 Tot= 0.5674 N-N= 1.398997355828D+02 E-N=-2.354604876815D+02 KE=-2.129469708600D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.179 -4.273 76.956 8.492 -0.329 24.121 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 0.053697272 -0.041503896 -0.056955797 2 1 0.046694551 -0.020040834 -0.005711337 3 6 -0.011251008 0.148864877 0.123083520 4 1 0.008420148 -0.000026374 0.002406160 5 6 -0.029521287 -0.195181451 0.036673636 6 1 0.006887264 0.001074850 0.002008067 7 6 0.078494139 0.084897431 -0.055139317 8 1 -0.030358157 -0.013896458 -0.036802865 9 6 -0.048945678 0.123230352 0.006455951 10 1 -0.039150348 0.004389808 -0.010717254 11 6 -0.031295046 -0.146582696 -0.047418376 12 1 -0.039084354 -0.008567898 -0.021266291 13 1 -0.039061242 0.033620771 -0.049289976 14 1 0.015597383 0.029809757 0.048079516 15 1 0.022550994 -0.033152643 0.050476070 16 1 0.036325368 0.033064402 0.014118292 ------------------------------------------------------------------- Cartesian Forces: Max 0.195181451 RMS 0.059262096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.154443671 RMS 0.032522470 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 --- -0.08007 -0.00387 -0.00022 0.00182 0.00519 Eigenvalues --- 0.01027 0.01230 0.01793 0.01816 0.01890 Eigenvalues --- 0.02509 0.03169 0.03205 0.03551 0.03810 Eigenvalues --- 0.04621 0.05093 0.05500 0.05817 0.06381 Eigenvalues --- 0.06681 0.08265 0.09859 0.11137 0.11760 Eigenvalues --- 0.11982 0.13064 0.14334 0.33806 0.34063 Eigenvalues --- 0.34201 0.34277 0.34869 0.35260 0.38149 Eigenvalues --- 0.38603 0.38746 0.38998 0.44513 0.76706 Eigenvalues --- 0.77507 0.85566 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D21 D3 1 -0.64230 -0.52944 0.17382 0.14339 -0.14101 A13 A26 D36 A4 D4 1 -0.13616 0.12052 0.11426 0.11142 -0.09870 RFO step: Lambda0=7.140842339D-02 Lambda=-1.61716266D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.04188231 RMS(Int)= 0.00283165 Iteration 2 RMS(Cart)= 0.00347098 RMS(Int)= 0.00071313 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00071312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.03508 0.00000 0.01623 0.01623 2.07603 R2 2.52292 0.12155 0.00000 0.02196 0.02242 2.54534 R3 4.15740 -0.06741 0.00000 0.22418 0.22389 4.38129 R4 2.05980 0.02689 0.00000 0.00576 0.00576 2.06556 R5 2.08870 0.00209 0.00000 0.00342 0.00342 2.09212 R6 2.73909 -0.08733 0.00000 -0.03458 -0.03435 2.70474 R7 2.08870 0.00205 0.00000 0.00132 0.00132 2.09002 R8 2.51439 0.12019 0.00000 0.02806 0.02788 2.54227 R9 2.05980 0.00761 0.00000 -0.00067 -0.00067 2.05913 R10 4.15740 -0.05873 0.00000 -0.04046 -0.04038 4.11702 R11 2.05980 0.05050 0.00000 0.02793 0.02793 2.08773 R12 2.07555 0.01378 0.00000 0.00353 0.00353 2.07908 R13 2.49384 0.15444 0.00000 0.02465 0.02449 2.51833 R14 2.05980 0.03193 0.00000 0.01329 0.01329 2.07309 R15 2.07555 0.02091 0.00000 -0.00008 -0.00008 2.07547 R16 2.05980 0.03154 0.00000 0.01282 0.01282 2.07262 A1 1.93755 0.00736 0.00000 0.00677 0.00506 1.94261 A2 1.82524 -0.01874 0.00000 -0.03325 -0.03321 1.79203 A3 1.43054 0.02870 0.00000 0.04395 0.04345 1.47399 A4 1.71275 0.01167 0.00000 -0.04182 -0.04169 1.67106 A5 1.91217 0.02562 0.00000 0.06691 0.06638 1.97856 A6 2.56940 -0.04754 0.00000 -0.03219 -0.03207 2.53733 A7 2.09124 0.00169 0.00000 -0.00553 -0.00585 2.08540 A8 2.19327 -0.00112 0.00000 0.01014 0.01066 2.20393 A9 1.99867 -0.00057 0.00000 -0.00460 -0.00493 1.99374 A10 1.99867 -0.00066 0.00000 -0.00089 -0.00085 1.99782 A11 2.20208 0.00190 0.00000 0.00506 0.00488 2.20695 A12 2.08236 -0.00122 0.00000 -0.00399 -0.00396 2.07841 A13 2.30952 0.00534 0.00000 0.05090 0.05067 2.36019 A14 1.80179 0.01397 0.00000 0.01231 0.01200 1.81378 A15 1.70233 0.01546 0.00000 0.00581 0.00523 1.70756 A16 2.16761 -0.01689 0.00000 -0.05861 -0.05931 2.10830 A17 1.58300 0.00203 0.00000 -0.00165 -0.00079 1.58221 A18 1.31170 0.00393 0.00000 0.02944 0.02991 1.34161 A19 1.88384 -0.00491 0.00000 -0.03767 -0.03823 1.84560 A20 1.89947 -0.00444 0.00000 0.01619 0.01645 1.91592 A21 2.15830 -0.03346 0.00000 -0.04939 -0.04942 2.10888 A22 2.15034 0.00093 0.00000 0.00767 0.00795 2.15830 A23 1.58373 0.01250 0.00000 0.03030 0.02919 1.61291 A24 1.79544 0.02864 0.00000 0.03092 0.03092 1.82636 A25 2.01916 -0.00862 0.00000 -0.03521 -0.03497 1.98419 A26 1.68521 -0.00608 0.00000 -0.05738 -0.05654 1.62867 A27 2.22350 -0.03218 0.00000 -0.00271 -0.00243 2.22106 A28 2.13346 0.00344 0.00000 0.03819 0.03559 2.16905 A29 1.86774 0.03168 0.00000 0.03413 0.03338 1.90112 A30 1.47982 0.01264 0.00000 0.04290 0.04153 1.52135 D1 -0.33740 -0.01458 0.00000 -0.01491 -0.01536 -0.35276 D2 2.80420 -0.01459 0.00000 -0.03242 -0.03272 2.77148 D3 -2.24161 -0.00123 0.00000 0.03908 0.03849 -2.20312 D4 0.89998 -0.00123 0.00000 0.02157 0.02113 0.92111 D5 1.21095 0.02993 0.00000 0.06209 0.06256 1.27351 D6 -1.93064 0.02992 0.00000 0.04458 0.04520 -1.88544 D7 -2.92305 -0.00073 0.00000 0.01902 0.01927 -2.90378 D8 1.08027 0.00430 0.00000 0.03336 0.03194 1.11221 D9 -0.46327 -0.00401 0.00000 0.02316 0.02281 -0.44045 D10 -0.92821 0.00609 0.00000 0.00251 0.00336 -0.92486 D11 3.07511 0.01111 0.00000 0.01685 0.01603 3.09114 D12 1.53157 0.00281 0.00000 0.00664 0.00690 1.53847 D13 1.65186 -0.00273 0.00000 0.00387 0.00477 1.65663 D14 -0.62800 0.00230 0.00000 0.01820 0.01744 -0.61056 D15 -2.17154 -0.00601 0.00000 0.00800 0.00831 -2.16323 D16 3.14159 -0.00010 0.00000 -0.01709 -0.01757 3.12402 D17 0.01337 -0.00111 0.00000 -0.03368 -0.03406 -0.02069 D18 0.00000 -0.00010 0.00000 -0.03379 -0.03414 -0.03415 D19 -3.12822 -0.00112 0.00000 -0.05038 -0.05063 3.10433 D20 2.34828 -0.01848 0.00000 -0.07801 -0.07975 2.26852 D21 -0.89232 0.00862 0.00000 -0.02909 -0.02859 -0.92091 D22 -2.22654 0.00021 0.00000 -0.06161 -0.06161 -2.28815 D23 -0.77936 -0.01955 0.00000 -0.09535 -0.09695 -0.87631 D24 2.26322 0.00755 0.00000 -0.04643 -0.04578 2.21744 D25 0.92900 -0.00086 0.00000 -0.07896 -0.07881 0.85020 D26 2.96862 -0.01370 0.00000 0.00757 0.00787 2.97649 D27 0.59609 -0.00727 0.00000 0.01515 0.01536 0.61145 D28 -1.50976 -0.01766 0.00000 -0.00607 -0.00513 -1.51489 D29 -0.26144 0.01194 0.00000 0.05890 0.05712 -0.20432 D30 -2.63397 0.01838 0.00000 0.06648 0.06461 -2.56937 D31 1.54337 0.00798 0.00000 0.04526 0.04412 1.58748 D32 -1.66665 0.00002 0.00000 0.01700 0.01726 -1.64938 D33 2.24401 0.00646 0.00000 0.02458 0.02474 2.26876 D34 0.13816 -0.00394 0.00000 0.00337 0.00426 0.14242 D35 0.20221 0.00292 0.00000 -0.01323 -0.01355 0.18866 D36 2.24330 -0.01120 0.00000 -0.09778 -0.09899 2.14431 D37 -2.38834 0.02648 0.00000 -0.00867 -0.00842 -2.39676 D38 -2.02728 0.01436 0.00000 0.01913 0.01918 -2.00809 D39 0.01381 0.00023 0.00000 -0.06542 -0.06625 -0.05244 D40 1.66535 0.03792 0.00000 0.02368 0.02432 1.68967 D41 2.51894 -0.02160 0.00000 -0.04286 -0.04290 2.47604 D42 -1.72316 -0.03573 0.00000 -0.12741 -0.12833 -1.85149 D43 -0.07162 0.00196 0.00000 -0.03830 -0.03776 -0.10938 Item Value Threshold Converged? Maximum Force 0.154444 0.000450 NO RMS Force 0.032522 0.000300 NO Maximum Displacement 0.183262 0.001800 NO RMS Displacement 0.043319 0.001200 NO Predicted change in Energy=-2.946131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228713 -1.637439 -0.488327 2 1 0 0.640682 -2.655771 -0.474904 3 6 0 0.243618 -1.087283 0.741039 4 1 0 0.313431 -1.742733 1.630527 5 6 0 0.196615 0.310832 1.043782 6 1 0 0.201976 0.545932 2.124483 7 6 0 0.151799 1.319958 0.155230 8 1 0 -0.469637 2.204789 0.020254 9 6 0 1.837506 0.928341 -1.168197 10 1 0 1.729333 1.633169 -2.006026 11 6 0 1.992533 -0.386054 -1.323980 12 1 0 1.980438 -0.899571 -2.294751 13 1 0 -0.713881 -2.135912 -0.728730 14 1 0 2.841002 1.299073 -0.925227 15 1 0 3.061234 -0.626941 -1.271198 16 1 0 0.959272 1.937523 0.587825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098589 0.000000 3 C 1.346936 2.023940 0.000000 4 H 2.123160 2.318096 1.107103 0.000000 5 C 2.478740 3.362193 1.431289 2.138936 0.000000 6 H 3.405085 4.147310 2.140804 2.344015 1.105991 7 C 3.027586 4.054935 2.479196 3.403337 1.345313 8 H 3.938155 5.010293 3.444707 4.334640 2.253569 9 C 3.103814 3.841732 3.201312 4.158160 2.822533 10 H 3.905399 4.682361 4.141808 5.160039 3.660482 11 C 2.318478 2.774896 2.795484 3.659108 3.052420 12 H 2.622243 2.861997 3.502542 4.347142 3.974029 13 H 1.093048 1.472930 2.043686 2.603085 3.155529 14 H 3.954495 4.548075 3.900966 4.708829 3.441859 15 H 3.107598 3.257193 3.492846 4.149147 3.800605 16 H 3.804231 4.725383 3.112087 3.879255 1.853555 6 7 8 9 10 6 H 0.000000 7 C 2.116504 0.000000 8 H 2.762363 1.089646 0.000000 9 C 3.696341 2.178631 2.892170 0.000000 10 H 4.536078 2.694020 3.044344 1.100200 0.000000 11 C 3.995822 2.913219 3.818602 1.332643 2.147492 12 H 4.978156 3.777915 4.582485 2.151933 2.561482 13 H 4.021432 3.670671 4.411612 4.011528 4.669770 14 H 4.102732 2.898213 3.560139 1.097032 1.586049 15 H 4.591475 3.780202 4.706761 1.981672 2.724340 16 H 2.207111 1.104779 1.560560 2.207568 2.722808 11 12 13 14 15 11 C 0.000000 12 H 1.098290 0.000000 13 H 3.277347 3.352658 0.000000 14 H 1.928356 2.729505 4.947214 0.000000 15 H 1.096784 1.513310 4.101556 1.969194 0.000000 16 H 3.181452 4.171466 4.596263 2.497569 3.801406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029270 -1.266130 0.453221 2 1 0 1.339261 -2.223094 0.011607 3 6 0 1.460266 -0.224521 -0.284025 4 1 0 2.302864 -0.366759 -0.987924 5 6 0 0.918348 1.100189 -0.276427 6 1 0 1.435318 1.810442 -0.948362 7 6 0 -0.128523 1.531331 0.450239 8 1 0 -0.314942 2.376336 1.112464 9 6 0 -1.712335 0.110526 -0.018040 10 1 0 -2.527741 0.329159 0.687476 11 6 0 -1.191724 -1.103835 -0.191905 12 1 0 -1.489389 -1.992290 0.381058 13 1 0 1.713796 -1.538323 1.260740 14 1 0 -2.362932 0.260565 -0.888495 15 1 0 -1.666349 -1.573097 -1.062226 16 1 0 -0.681694 2.031710 -0.364720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2427136 3.4753851 2.1483535 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1991466338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998949 -0.002943 -0.003456 -0.045614 Ang= -5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.375629619211 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0177 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 0.041350383 -0.046310506 -0.033024204 2 1 0.039836448 -0.012723909 -0.004711268 3 6 -0.008448234 0.118777789 0.089354621 4 1 0.010161605 -0.000719006 0.000574134 5 6 -0.032462347 -0.153172901 0.023456748 6 1 0.008879451 0.002135658 0.001093680 7 6 0.079641902 0.073703886 -0.032103542 8 1 -0.027841595 -0.018257739 -0.036173404 9 6 -0.034916266 0.091758198 0.003707321 10 1 -0.037201894 0.000895066 -0.007941837 11 6 -0.017332525 -0.108682241 -0.049515138 12 1 -0.039191331 -0.006213541 -0.014357551 13 1 -0.031191039 0.036744810 -0.044105357 14 1 0.007389770 0.021829892 0.044197189 15 1 0.015782076 -0.026780580 0.046927590 16 1 0.025543596 0.027015123 0.012621017 ------------------------------------------------------------------- Cartesian Forces: Max 0.153172901 RMS 0.047492391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114015704 RMS 0.025663966 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 --- -0.08347 -0.00262 0.00040 0.00210 0.00519 Eigenvalues --- 0.01030 0.01230 0.01782 0.01815 0.01889 Eigenvalues --- 0.02505 0.03166 0.03199 0.03558 0.03806 Eigenvalues --- 0.04609 0.05108 0.05488 0.05819 0.06368 Eigenvalues --- 0.06673 0.08255 0.09809 0.11122 0.11766 Eigenvalues --- 0.11979 0.13034 0.14325 0.33805 0.34064 Eigenvalues --- 0.34203 0.34279 0.34866 0.35259 0.38140 Eigenvalues --- 0.38603 0.38738 0.38996 0.44611 0.76699 Eigenvalues --- 0.77489 0.85487 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D21 D3 1 0.64575 0.52257 -0.17281 -0.14257 0.13838 A13 D36 A26 A4 D42 1 0.13830 -0.12313 -0.11906 -0.11261 -0.10053 RFO step: Lambda0=5.143339142D-02 Lambda=-1.30820968D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.03953736 RMS(Int)= 0.00247461 Iteration 2 RMS(Cart)= 0.00292589 RMS(Int)= 0.00082682 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00082682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07603 0.02668 0.00000 0.01312 0.01312 2.08916 R2 2.54534 0.08996 0.00000 0.01493 0.01567 2.56101 R3 4.38129 -0.05799 0.00000 0.22092 0.22049 4.60178 R4 2.06556 0.01984 0.00000 0.00287 0.00287 2.06843 R5 2.09212 0.00153 0.00000 0.00325 0.00325 2.09537 R6 2.70474 -0.06722 0.00000 -0.02529 -0.02476 2.67999 R7 2.09002 0.00157 0.00000 0.00114 0.00114 2.09116 R8 2.54227 0.08934 0.00000 0.02097 0.02088 2.56316 R9 2.05913 0.00553 0.00000 -0.00054 -0.00054 2.05859 R10 4.11702 -0.05208 0.00000 -0.05448 -0.05451 4.06251 R11 2.08773 0.03871 0.00000 0.02361 0.02361 2.11134 R12 2.07908 0.01028 0.00000 0.00272 0.00272 2.08180 R13 2.51833 0.11402 0.00000 0.01572 0.01531 2.53364 R14 2.07309 0.02393 0.00000 0.01029 0.01029 2.08338 R15 2.07547 0.01603 0.00000 -0.00121 -0.00121 2.07425 R16 2.07262 0.02352 0.00000 0.00904 0.00904 2.08166 A1 1.94261 0.00541 0.00000 0.00424 0.00239 1.94501 A2 1.79203 -0.01644 0.00000 -0.03660 -0.03672 1.75531 A3 1.47399 0.02561 0.00000 0.04686 0.04622 1.52021 A4 1.67106 0.01058 0.00000 -0.04368 -0.04369 1.62736 A5 1.97856 0.02225 0.00000 0.06826 0.06753 2.04608 A6 2.53733 -0.04263 0.00000 -0.03291 -0.03248 2.50485 A7 2.08540 0.00026 0.00000 -0.00789 -0.00817 2.07722 A8 2.20393 -0.00147 0.00000 0.01160 0.01208 2.21601 A9 1.99374 0.00120 0.00000 -0.00392 -0.00420 1.98954 A10 1.99782 0.00124 0.00000 0.00109 0.00125 1.99907 A11 2.20695 0.00072 0.00000 0.00556 0.00518 2.21214 A12 2.07841 -0.00197 0.00000 -0.00668 -0.00654 2.07187 A13 2.36019 0.00465 0.00000 0.04251 0.04180 2.40199 A14 1.81378 0.01112 0.00000 0.02456 0.02439 1.83818 A15 1.70756 0.01251 0.00000 0.00673 0.00602 1.71358 A16 2.10830 -0.01471 0.00000 -0.06459 -0.06540 2.04290 A17 1.58221 0.00264 0.00000 0.00352 0.00452 1.58674 A18 1.34161 0.00507 0.00000 0.03326 0.03360 1.37521 A19 1.84560 -0.00546 0.00000 -0.03724 -0.03779 1.80781 A20 1.91592 -0.00248 0.00000 0.01641 0.01623 1.93215 A21 2.10888 -0.02974 0.00000 -0.05225 -0.05188 2.05700 A22 2.15830 -0.00032 0.00000 0.00619 0.00683 2.16512 A23 1.61291 0.01172 0.00000 0.03146 0.03026 1.64318 A24 1.82636 0.02435 0.00000 0.03096 0.03077 1.85713 A25 1.98419 -0.00648 0.00000 -0.03612 -0.03597 1.94822 A26 1.62867 -0.00634 0.00000 -0.06083 -0.05994 1.56873 A27 2.22106 -0.02748 0.00000 -0.00281 -0.00262 2.21844 A28 2.16905 0.00108 0.00000 0.03043 0.02745 2.19650 A29 1.90112 0.02567 0.00000 0.03546 0.03469 1.93581 A30 1.52135 0.01193 0.00000 0.04688 0.04544 1.56679 D1 -0.35276 -0.01248 0.00000 -0.02660 -0.02706 -0.37982 D2 2.77148 -0.01345 0.00000 -0.04246 -0.04261 2.72887 D3 -2.20312 -0.00024 0.00000 0.03154 0.03104 -2.17208 D4 0.92111 -0.00121 0.00000 0.01568 0.01550 0.93661 D5 1.27351 0.02905 0.00000 0.05824 0.05895 1.33246 D6 -1.88544 0.02808 0.00000 0.04238 0.04341 -1.84203 D7 -2.90378 -0.00066 0.00000 -0.01259 -0.01212 -2.91590 D8 1.11221 0.00486 0.00000 0.00527 0.00376 1.11597 D9 -0.44045 -0.00411 0.00000 -0.00732 -0.00779 -0.44824 D10 -0.92486 0.00465 0.00000 -0.02833 -0.02719 -0.95205 D11 3.09114 0.01017 0.00000 -0.01047 -0.01131 3.07983 D12 1.53847 0.00120 0.00000 -0.02306 -0.02286 1.51561 D13 1.65663 -0.00336 0.00000 -0.02803 -0.02678 1.62984 D14 -0.61056 0.00216 0.00000 -0.01017 -0.01090 -0.62146 D15 -2.16323 -0.00681 0.00000 -0.02276 -0.02245 -2.18568 D16 3.12402 0.00079 0.00000 -0.02117 -0.02172 3.10230 D17 -0.02069 -0.00107 0.00000 -0.03484 -0.03506 -0.05575 D18 -0.03415 -0.00014 0.00000 -0.03635 -0.03664 -0.07078 D19 3.10433 -0.00200 0.00000 -0.05002 -0.04998 3.05435 D20 2.26852 -0.01848 0.00000 -0.07273 -0.07489 2.19363 D21 -0.92091 0.00882 0.00000 -0.00985 -0.00951 -0.93042 D22 -2.28815 -0.00023 0.00000 -0.04796 -0.04813 -2.33629 D23 -0.87631 -0.02042 0.00000 -0.08696 -0.08872 -0.96503 D24 2.21744 0.00689 0.00000 -0.02407 -0.02334 2.19410 D25 0.85020 -0.00216 0.00000 -0.06218 -0.06196 0.78824 D26 2.97649 -0.01270 0.00000 -0.04028 -0.04022 2.93627 D27 0.61145 -0.00601 0.00000 -0.03121 -0.03139 0.58005 D28 -1.51489 -0.01444 0.00000 -0.04855 -0.04780 -1.56269 D29 -0.20432 0.01021 0.00000 0.01445 0.01227 -0.19205 D30 -2.56937 0.01689 0.00000 0.02352 0.02110 -2.54826 D31 1.58748 0.00846 0.00000 0.00617 0.00470 1.59218 D32 -1.64938 -0.00074 0.00000 -0.03082 -0.03045 -1.67983 D33 2.26876 0.00594 0.00000 -0.02174 -0.02162 2.24714 D34 0.14242 -0.00249 0.00000 -0.03909 -0.03802 0.10440 D35 0.18866 0.00270 0.00000 0.03261 0.03184 0.22049 D36 2.14431 -0.01143 0.00000 -0.06417 -0.06537 2.07894 D37 -2.39676 0.02383 0.00000 0.03743 0.03757 -2.35920 D38 -2.00809 0.01394 0.00000 0.06561 0.06534 -1.94276 D39 -0.05244 -0.00018 0.00000 -0.03116 -0.03187 -0.08431 D40 1.68967 0.03507 0.00000 0.07043 0.07106 1.76074 D41 2.47604 -0.01898 0.00000 -0.00012 -0.00061 2.47544 D42 -1.85149 -0.03310 0.00000 -0.09689 -0.09781 -1.94930 D43 -0.10938 0.00216 0.00000 0.00470 0.00512 -0.10426 Item Value Threshold Converged? Maximum Force 0.114016 0.000450 NO RMS Force 0.025664 0.000300 NO Maximum Displacement 0.150103 0.001800 NO RMS Displacement 0.040786 0.001200 NO Predicted change in Energy=-2.535227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167106 -1.670028 -0.474597 2 1 0 0.609667 -2.683097 -0.468493 3 6 0 0.228960 -1.095018 0.751041 4 1 0 0.335965 -1.743070 1.644388 5 6 0 0.208679 0.292393 1.044187 6 1 0 0.230946 0.534373 2.123768 7 6 0 0.183818 1.310733 0.148593 8 1 0 -0.428964 2.187903 -0.055788 9 6 0 1.840867 0.946570 -1.171693 10 1 0 1.669263 1.649727 -2.002194 11 6 0 2.039344 -0.369758 -1.331341 12 1 0 1.982726 -0.917946 -2.280612 13 1 0 -0.777534 -2.144799 -0.758010 14 1 0 2.818778 1.378504 -0.902297 15 1 0 3.110037 -0.617837 -1.257042 16 1 0 0.974978 1.949263 0.611890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105535 0.000000 3 C 1.355231 2.038185 0.000000 4 H 2.126956 2.328697 1.108824 0.000000 5 C 2.481840 3.361924 1.418187 2.125924 0.000000 6 H 3.408073 4.149140 2.130563 2.329717 1.106592 7 C 3.045256 4.063597 2.480447 3.403860 1.356364 8 H 3.926109 4.997571 3.444039 4.350662 2.282431 9 C 3.183395 3.896771 3.234691 4.174830 2.828800 10 H 3.951051 4.716815 4.145889 5.156192 3.640892 11 C 2.435157 2.853072 2.853034 3.693569 3.071305 12 H 2.669044 2.878337 3.506846 4.335698 3.958087 13 H 1.094566 1.515887 2.095782 2.678204 3.187543 14 H 4.062984 4.643808 3.944488 4.732250 3.432353 15 H 3.221827 3.337507 3.544108 4.168923 3.813404 16 H 3.864243 4.770685 3.137443 3.886864 1.875983 6 7 8 9 10 6 H 0.000000 7 C 2.122798 0.000000 8 H 2.814268 1.089358 0.000000 9 C 3.690775 2.149787 2.817496 0.000000 10 H 4.509583 2.635783 2.912162 1.101640 0.000000 11 C 4.003191 2.908133 3.776402 1.340746 2.159936 12 H 4.957472 3.755545 4.518007 2.173993 2.601676 13 H 4.061974 3.699571 4.403058 4.072311 4.683293 14 H 4.070197 2.837601 3.452468 1.102475 1.613915 15 H 4.587661 3.775970 4.673298 2.016295 2.787998 16 H 2.200289 1.117273 1.572831 2.221784 2.721247 11 12 13 14 15 11 C 0.000000 12 H 1.097648 0.000000 13 H 3.378502 3.382679 0.000000 14 H 1.961636 2.805783 5.036659 0.000000 15 H 1.101566 1.551964 4.206406 2.048427 0.000000 16 H 3.207317 4.195594 4.659320 2.453187 3.826406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177779 -1.194697 0.467397 2 1 0 1.522752 -2.133211 -0.004188 3 6 0 1.486775 -0.115818 -0.292334 4 1 0 2.306902 -0.197438 -1.034102 5 6 0 0.842143 1.147352 -0.282059 6 1 0 1.289430 1.897111 -0.962016 7 6 0 -0.245925 1.497195 0.448312 8 1 0 -0.522366 2.276200 1.157842 9 6 0 -1.732084 0.009411 0.001756 10 1 0 -2.512103 0.187521 0.759027 11 6 0 -1.158504 -1.182110 -0.219343 12 1 0 -1.331962 -2.096855 0.362020 13 1 0 1.849437 -1.430767 1.298794 14 1 0 -2.405599 0.193873 -0.851358 15 1 0 -1.592973 -1.669039 -1.106802 16 1 0 -0.824620 2.004608 -0.361592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2488565 3.3606104 2.1196805 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6573152207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 -0.003377 -0.003124 -0.034330 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.350157064667 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0165 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 0.030862938 -0.049810152 -0.012684555 2 1 0.032871943 -0.007359467 -0.003751121 3 6 -0.007794078 0.090859223 0.061677143 4 1 0.011812914 -0.001109507 -0.000930668 5 6 -0.035599622 -0.116354742 0.012101767 6 1 0.010795515 0.002449608 0.000393258 7 6 0.076816191 0.064919978 -0.011873883 8 1 -0.025601573 -0.021167005 -0.035313298 9 6 -0.022254218 0.067944499 -0.001879796 10 1 -0.035164457 -0.002593753 -0.004933709 11 6 -0.003343137 -0.078309071 -0.048792814 12 1 -0.038034557 -0.005377723 -0.008886165 13 1 -0.024199084 0.038891661 -0.039278424 14 1 0.001815475 0.016147217 0.039403237 15 1 0.009760756 -0.020660054 0.043856502 16 1 0.017254995 0.021529287 0.010892526 ------------------------------------------------------------------- Cartesian Forces: Max 0.116354742 RMS 0.038169425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082886455 RMS 0.020059324 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.09081 -0.00090 0.00047 0.00355 0.00520 Eigenvalues --- 0.01066 0.01231 0.01753 0.01813 0.01888 Eigenvalues --- 0.02492 0.03132 0.03199 0.03576 0.03796 Eigenvalues --- 0.04582 0.05154 0.05472 0.05816 0.06332 Eigenvalues --- 0.06653 0.08221 0.09718 0.11080 0.11778 Eigenvalues --- 0.11969 0.12953 0.14295 0.33804 0.34065 Eigenvalues --- 0.34203 0.34281 0.34861 0.35257 0.38122 Eigenvalues --- 0.38602 0.38722 0.38992 0.44723 0.76682 Eigenvalues --- 0.77444 0.85327 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D21 A13 1 0.65687 0.50928 -0.16588 -0.13721 0.13492 D3 D36 A26 A4 D42 1 0.13187 -0.13117 -0.11852 -0.11364 -0.11289 RFO step: Lambda0=3.028621688D-02 Lambda=-1.08362586D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.05753505 RMS(Int)= 0.00262613 Iteration 2 RMS(Cart)= 0.00260475 RMS(Int)= 0.00104902 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00104901 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08916 0.01988 0.00000 0.01546 0.01546 2.10461 R2 2.56101 0.06350 0.00000 0.01609 0.01614 2.57715 R3 4.60178 -0.04699 0.00000 -0.02047 -0.02010 4.58168 R4 2.06843 0.01419 0.00000 -0.00001 -0.00001 2.06842 R5 2.09537 0.00104 0.00000 0.00005 0.00005 2.09543 R6 2.67999 -0.04874 0.00000 -0.01954 -0.01903 2.66095 R7 2.09116 0.00114 0.00000 0.00178 0.00178 2.09294 R8 2.56316 0.06446 0.00000 0.01320 0.01374 2.57690 R9 2.05859 0.00398 0.00000 -0.00413 -0.00413 2.05445 R10 4.06251 -0.04316 0.00000 0.16793 0.16722 4.22973 R11 2.11134 0.02904 0.00000 0.02009 0.02009 2.13143 R12 2.08180 0.00754 0.00000 -0.00215 -0.00215 2.07965 R13 2.53364 0.08289 0.00000 0.01460 0.01398 2.54763 R14 2.08338 0.01757 0.00000 0.00709 0.00709 2.09046 R15 2.07425 0.01233 0.00000 0.00548 0.00548 2.07973 R16 2.08166 0.01710 0.00000 0.00806 0.00806 2.08971 A1 1.94501 0.00392 0.00000 -0.00509 -0.00518 1.93983 A2 1.75531 -0.01408 0.00000 -0.02618 -0.02611 1.72920 A3 1.52021 0.02227 0.00000 0.06502 0.06428 1.58449 A4 1.62736 0.00905 0.00000 0.00910 0.00883 1.63619 A5 2.04608 0.01920 0.00000 0.08204 0.07892 2.12501 A6 2.50485 -0.03765 0.00000 -0.12105 -0.11930 2.38555 A7 2.07722 -0.00065 0.00000 -0.00232 -0.00213 2.07509 A8 2.21601 -0.00173 0.00000 -0.00549 -0.00670 2.20931 A9 1.98954 0.00233 0.00000 0.00671 0.00701 1.99655 A10 1.99907 0.00224 0.00000 0.00650 0.00646 2.00553 A11 2.21214 0.00005 0.00000 -0.00543 -0.00599 2.20615 A12 2.07187 -0.00233 0.00000 -0.00159 -0.00159 2.07028 A13 2.40199 0.00375 0.00000 0.07081 0.06972 2.47171 A14 1.83818 0.00869 0.00000 -0.04730 -0.04737 1.79081 A15 1.71358 0.01013 0.00000 0.02473 0.02295 1.73653 A16 2.04290 -0.01279 0.00000 -0.02424 -0.02432 2.01859 A17 1.58674 0.00316 0.00000 0.01623 0.01413 1.60087 A18 1.37521 0.00563 0.00000 -0.01995 -0.01882 1.35639 A19 1.80781 -0.00578 0.00000 -0.05859 -0.05807 1.74974 A20 1.93215 -0.00124 0.00000 -0.01584 -0.01687 1.91528 A21 2.05700 -0.02615 0.00000 -0.04403 -0.04344 2.01356 A22 2.16512 -0.00110 0.00000 0.01586 0.01398 2.17911 A23 1.64318 0.01081 0.00000 0.05616 0.05374 1.69691 A24 1.85713 0.02071 0.00000 0.05003 0.04927 1.90640 A25 1.94822 -0.00496 0.00000 0.00175 0.00170 1.94992 A26 1.56873 -0.00683 0.00000 -0.04212 -0.04229 1.52644 A27 2.21844 -0.02315 0.00000 -0.06401 -0.06328 2.15516 A28 2.19650 -0.00056 0.00000 0.00418 0.00408 2.20057 A29 1.93581 0.02068 0.00000 0.03865 0.03706 1.97286 A30 1.56679 0.01120 0.00000 0.05408 0.05299 1.61978 D1 -0.37982 -0.01008 0.00000 0.05394 0.05334 -0.32648 D2 2.72887 -0.01179 0.00000 0.01009 0.01010 2.73897 D3 -2.17208 0.00085 0.00000 0.07928 0.07874 -2.09334 D4 0.93661 -0.00086 0.00000 0.03544 0.03549 0.97210 D5 1.33246 0.02834 0.00000 0.16882 0.17140 1.50385 D6 -1.84203 0.02663 0.00000 0.12498 0.12815 -1.71388 D7 -2.91590 -0.00066 0.00000 0.00959 0.00988 -2.90603 D8 1.11597 0.00503 0.00000 0.02575 0.02556 1.14153 D9 -0.44824 -0.00402 0.00000 -0.01066 -0.01043 -0.45868 D10 -0.95205 0.00346 0.00000 0.00278 0.00286 -0.94919 D11 3.07983 0.00914 0.00000 0.01894 0.01855 3.09837 D12 1.51561 0.00010 0.00000 -0.01746 -0.01744 1.49817 D13 1.62984 -0.00381 0.00000 -0.01592 -0.01426 1.61558 D14 -0.62146 0.00188 0.00000 0.00024 0.00142 -0.62004 D15 -2.18568 -0.00717 0.00000 -0.03617 -0.03457 -2.22025 D16 3.10230 0.00160 0.00000 0.06401 0.06417 -3.11672 D17 -0.05575 -0.00087 0.00000 0.02571 0.02624 -0.02951 D18 -0.07078 -0.00008 0.00000 0.02191 0.02246 -0.04832 D19 3.05435 -0.00254 0.00000 -0.01639 -0.01546 3.03889 D20 2.19363 -0.01850 0.00000 -0.10574 -0.10802 2.08560 D21 -0.93042 0.00849 0.00000 -0.04735 -0.04694 -0.97736 D22 -2.33629 -0.00082 0.00000 -0.02811 -0.02718 -2.36347 D23 -0.96503 -0.02102 0.00000 -0.14541 -0.14714 -1.11218 D24 2.19410 0.00597 0.00000 -0.08701 -0.08606 2.10804 D25 0.78824 -0.00333 0.00000 -0.06777 -0.06630 0.72194 D26 2.93627 -0.01174 0.00000 0.02630 0.02763 2.96390 D27 0.58005 -0.00494 0.00000 0.06274 0.06269 0.64274 D28 -1.56269 -0.01178 0.00000 0.04231 0.04343 -1.51926 D29 -0.19205 0.00855 0.00000 0.06930 0.06848 -0.12357 D30 -2.54826 0.01534 0.00000 0.10574 0.10354 -2.44472 D31 1.59218 0.00850 0.00000 0.08530 0.08428 1.67646 D32 -1.67983 -0.00115 0.00000 0.05535 0.05598 -1.62385 D33 2.24714 0.00564 0.00000 0.09179 0.09104 2.33818 D34 0.10440 -0.00119 0.00000 0.07136 0.07178 0.17618 D35 0.22049 0.00261 0.00000 -0.04051 -0.04029 0.18020 D36 2.07894 -0.01151 0.00000 -0.09465 -0.09455 1.98440 D37 -2.35920 0.02126 0.00000 0.01523 0.01639 -2.34281 D38 -1.94276 0.01367 0.00000 0.05057 0.05117 -1.89159 D39 -0.08431 -0.00045 0.00000 -0.00357 -0.00309 -0.08740 D40 1.76074 0.03232 0.00000 0.10632 0.10785 1.86858 D41 2.47544 -0.01641 0.00000 -0.07098 -0.07188 2.40356 D42 -1.94930 -0.03054 0.00000 -0.12512 -0.12614 -2.07544 D43 -0.10426 0.00224 0.00000 -0.01524 -0.01520 -0.11946 Item Value Threshold Converged? Maximum Force 0.082886 0.000450 NO RMS Force 0.020059 0.000300 NO Maximum Displacement 0.193504 0.001800 NO RMS Displacement 0.057534 0.001200 NO Predicted change in Energy=-3.665071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167145 -1.651188 -0.469173 2 1 0 0.618872 -2.669156 -0.475492 3 6 0 0.247253 -1.085128 0.768983 4 1 0 0.423268 -1.739321 1.646823 5 6 0 0.213596 0.290786 1.066503 6 1 0 0.318595 0.538413 2.140880 7 6 0 0.126770 1.311490 0.166435 8 1 0 -0.508007 2.148119 -0.114721 9 6 0 1.881508 0.934126 -1.170862 10 1 0 1.669105 1.649866 -1.979386 11 6 0 2.047512 -0.392950 -1.340589 12 1 0 1.918748 -0.947037 -2.282720 13 1 0 -0.774088 -2.050032 -0.860407 14 1 0 2.836734 1.381000 -0.836820 15 1 0 3.099860 -0.714821 -1.231871 16 1 0 0.907763 2.003746 0.594215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113713 0.000000 3 C 1.363771 2.048405 0.000000 4 H 2.133262 2.325312 1.108852 0.000000 5 C 2.476231 3.362031 1.408115 2.121807 0.000000 6 H 3.410230 4.150190 2.126753 2.333050 1.107534 7 C 3.030361 4.061992 2.474137 3.403955 1.363634 8 H 3.875074 4.960459 3.435874 4.368352 2.316395 9 C 3.180450 3.880907 3.242094 4.148871 2.863848 10 H 3.928560 4.692402 4.129816 5.117430 3.639100 11 C 2.424522 2.823211 2.858380 3.657255 3.102392 12 H 2.617803 2.814506 3.482219 4.278490 3.956898 13 H 1.094559 1.572200 2.151532 2.795784 3.188719 14 H 4.056604 4.631763 3.919923 4.661512 3.419365 15 H 3.171642 3.247589 3.503985 4.062096 3.824172 16 H 3.877867 4.802473 3.163536 3.918325 1.907658 6 7 8 9 10 6 H 0.000000 7 C 2.129056 0.000000 8 H 2.891740 1.087170 0.000000 9 C 3.683331 2.238274 2.880798 0.000000 10 H 4.476137 2.664177 2.909476 1.100504 0.000000 11 C 3.997151 2.977496 3.806634 1.348145 2.173557 12 H 4.933081 3.782920 4.491030 2.185496 2.626450 13 H 4.111172 3.628468 4.272156 4.006716 4.572805 14 H 3.989696 2.890545 3.506735 1.106226 1.655628 15 H 4.547690 3.860111 4.739320 2.051129 2.863142 16 H 2.210541 1.127903 1.589918 2.282052 2.707082 11 12 13 14 15 11 C 0.000000 12 H 1.100547 0.000000 13 H 3.307253 3.238971 0.000000 14 H 2.005880 2.890170 4.981021 0.000000 15 H 1.105829 1.597885 4.114395 2.148899 0.000000 16 H 3.284303 4.243344 4.623599 2.481250 3.940874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081458 -1.253496 0.482245 2 1 0 1.350157 -2.230033 0.019067 3 6 0 1.466602 -0.211367 -0.308642 4 1 0 2.232053 -0.387164 -1.091416 5 6 0 0.928381 1.089817 -0.303359 6 1 0 1.371399 1.780879 -1.046863 7 6 0 -0.099745 1.537160 0.472747 8 1 0 -0.332347 2.274655 1.236905 9 6 0 -1.747530 0.107398 -0.027712 10 1 0 -2.482805 0.377589 0.745254 11 6 0 -1.239014 -1.127919 -0.209093 12 1 0 -1.425394 -2.005601 0.428197 13 1 0 1.627854 -1.518044 1.393029 14 1 0 -2.361988 0.381009 -0.905956 15 1 0 -1.634952 -1.630752 -1.110897 16 1 0 -0.684898 2.107898 -0.304438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1574340 3.3458680 2.1172882 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2894352592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 0.003542 0.000091 0.034454 Ang= 3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.312845168085 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0148 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 0.019985595 -0.052386580 0.008458597 2 1 0.023925471 -0.002488991 -0.002482060 3 6 -0.010829796 0.053802861 0.031329855 4 1 0.012980547 -0.000499692 -0.002416332 5 6 -0.032621962 -0.070512153 -0.001366034 6 1 0.012805097 0.002686893 -0.001408779 7 6 0.064630925 0.054847931 0.017119668 8 1 -0.022976514 -0.025762038 -0.035016270 9 6 0.002520354 0.037658945 -0.012358003 10 1 -0.033427649 -0.003543525 -0.000615038 11 6 0.005166445 -0.042895888 -0.046720523 12 1 -0.035163331 -0.001852733 -0.002792223 13 1 -0.013936144 0.041138309 -0.033212449 14 1 -0.003958973 0.009720444 0.033877598 15 1 0.001875958 -0.015760693 0.039997296 16 1 0.009023979 0.015846912 0.007604699 ------------------------------------------------------------------- Cartesian Forces: Max 0.070512153 RMS 0.028346884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046380378 RMS 0.013914202 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09941 -0.00275 0.00054 0.00510 0.00519 Eigenvalues --- 0.01183 0.01232 0.01690 0.01794 0.01884 Eigenvalues --- 0.02423 0.03110 0.03208 0.03526 0.03782 Eigenvalues --- 0.04539 0.05126 0.05395 0.05834 0.06288 Eigenvalues --- 0.06647 0.08149 0.09458 0.11004 0.11789 Eigenvalues --- 0.11943 0.12818 0.14261 0.33803 0.34064 Eigenvalues --- 0.34202 0.34286 0.34857 0.35254 0.38100 Eigenvalues --- 0.38599 0.38697 0.38983 0.44912 0.76688 Eigenvalues --- 0.77341 0.85392 Eigenvectors required to have negative eigenvalues: R3 R10 D24 A13 D36 1 0.62162 0.53257 -0.16353 0.14343 -0.13728 D21 D3 D42 A26 D23 1 -0.13187 0.13039 -0.12791 -0.12083 -0.11876 RFO step: Lambda0=8.264259819D-03 Lambda=-8.76590850D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.05290011 RMS(Int)= 0.00186520 Iteration 2 RMS(Cart)= 0.00181299 RMS(Int)= 0.00073137 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00073137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10461 0.01199 0.00000 0.00536 0.00536 2.10997 R2 2.57715 0.03367 0.00000 0.00377 0.00400 2.58116 R3 4.58168 -0.03413 0.00000 -0.15301 -0.15290 4.42878 R4 2.06842 0.00886 0.00000 -0.00012 -0.00012 2.06829 R5 2.09543 0.00044 0.00000 -0.00189 -0.00189 2.09354 R6 2.66095 -0.02459 0.00000 0.00271 0.00329 2.66424 R7 2.09294 0.00045 0.00000 0.00064 0.00064 2.09358 R8 2.57690 0.03324 0.00000 -0.00164 -0.00119 2.57571 R9 2.05445 0.00265 0.00000 -0.00246 -0.00246 2.05199 R10 4.22973 -0.02880 0.00000 0.15485 0.15434 4.38406 R11 2.13143 0.01886 0.00000 0.00816 0.00816 2.13958 R12 2.07965 0.00460 0.00000 -0.00337 -0.00337 2.07628 R13 2.54763 0.04638 0.00000 0.00101 0.00040 2.54803 R14 2.09046 0.01074 0.00000 0.00025 0.00025 2.09071 R15 2.07973 0.00744 0.00000 0.00464 0.00464 2.08437 R16 2.08971 0.01030 0.00000 0.00131 0.00131 2.09103 A1 1.93983 0.00324 0.00000 0.00468 0.00459 1.94441 A2 1.72920 -0.01073 0.00000 -0.01151 -0.01176 1.71744 A3 1.58449 0.01796 0.00000 0.04908 0.04862 1.63311 A4 1.63619 0.00647 0.00000 0.03593 0.03590 1.67209 A5 2.12501 0.01561 0.00000 0.04274 0.04016 2.16517 A6 2.38555 -0.03164 0.00000 -0.11437 -0.11340 2.27215 A7 2.07509 -0.00154 0.00000 0.00025 0.00024 2.07534 A8 2.20931 -0.00123 0.00000 -0.00899 -0.00933 2.19998 A9 1.99655 0.00263 0.00000 0.00715 0.00724 2.00379 A10 2.00553 0.00278 0.00000 0.00374 0.00367 2.00920 A11 2.20615 -0.00018 0.00000 -0.00297 -0.00309 2.20305 A12 2.07028 -0.00273 0.00000 -0.00193 -0.00199 2.06829 A13 2.47171 0.00353 0.00000 0.04552 0.04441 2.51612 A14 1.79081 0.00585 0.00000 -0.04218 -0.04196 1.74885 A15 1.73653 0.00787 0.00000 0.01950 0.01830 1.75484 A16 2.01859 -0.01070 0.00000 -0.00624 -0.00636 2.01223 A17 1.60087 0.00281 0.00000 0.01608 0.01475 1.61562 A18 1.35639 0.00575 0.00000 -0.01779 -0.01720 1.33919 A19 1.74974 -0.00733 0.00000 -0.04405 -0.04377 1.70597 A20 1.91528 0.00009 0.00000 -0.02240 -0.02324 1.89204 A21 2.01356 -0.02181 0.00000 -0.03283 -0.03212 1.98143 A22 2.17911 -0.00109 0.00000 0.00943 0.00790 2.18700 A23 1.69691 0.00965 0.00000 0.04451 0.04290 1.73981 A24 1.90640 0.01622 0.00000 0.04151 0.04064 1.94704 A25 1.94992 -0.00288 0.00000 0.02480 0.02466 1.97458 A26 1.52644 -0.00716 0.00000 -0.01595 -0.01573 1.51071 A27 2.15516 -0.01989 0.00000 -0.08245 -0.08198 2.07318 A28 2.20057 -0.00157 0.00000 -0.01211 -0.01170 2.18887 A29 1.97286 0.01606 0.00000 0.02936 0.02843 2.00129 A30 1.61978 0.01068 0.00000 0.03993 0.03985 1.65962 D1 -0.32648 -0.00753 0.00000 0.03839 0.03809 -0.28839 D2 2.73897 -0.00969 0.00000 0.01166 0.01188 2.75085 D3 -2.09334 0.00098 0.00000 0.03553 0.03525 -2.05809 D4 0.97210 -0.00118 0.00000 0.00881 0.00905 0.98115 D5 1.50385 0.02712 0.00000 0.13001 0.13155 1.63541 D6 -1.71388 0.02495 0.00000 0.10328 0.10534 -1.60854 D7 -2.90603 -0.00106 0.00000 0.00534 0.00544 -2.90059 D8 1.14153 0.00479 0.00000 0.01991 0.01978 1.16130 D9 -0.45868 -0.00378 0.00000 -0.01949 -0.01922 -0.47790 D10 -0.94919 0.00209 0.00000 0.01571 0.01553 -0.93365 D11 3.09837 0.00793 0.00000 0.03028 0.02987 3.12824 D12 1.49817 -0.00064 0.00000 -0.00912 -0.00913 1.48904 D13 1.61558 -0.00450 0.00000 -0.01361 -0.01245 1.60314 D14 -0.62004 0.00134 0.00000 0.00096 0.00189 -0.61815 D15 -2.22025 -0.00723 0.00000 -0.03844 -0.03710 -2.25735 D16 -3.11672 0.00186 0.00000 0.06573 0.06562 -3.05110 D17 -0.02951 -0.00104 0.00000 0.03999 0.04029 0.01078 D18 -0.04832 -0.00037 0.00000 0.03982 0.04012 -0.00820 D19 3.03889 -0.00327 0.00000 0.01408 0.01478 3.05368 D20 2.08560 -0.01882 0.00000 -0.06820 -0.06978 2.01582 D21 -0.97736 0.00662 0.00000 -0.01123 -0.01134 -0.98870 D22 -2.36347 -0.00161 0.00000 0.00873 0.00914 -2.35433 D23 -1.11218 -0.02166 0.00000 -0.09464 -0.09573 -1.20791 D24 2.10804 0.00378 0.00000 -0.03767 -0.03729 2.07075 D25 0.72194 -0.00445 0.00000 -0.01771 -0.01681 0.70513 D26 2.96390 -0.00974 0.00000 0.01011 0.01098 2.97488 D27 0.64274 -0.00364 0.00000 0.04075 0.04056 0.68330 D28 -1.51926 -0.00903 0.00000 0.02806 0.02862 -1.49064 D29 -0.12357 0.00724 0.00000 0.04601 0.04545 -0.07812 D30 -2.44472 0.01334 0.00000 0.07665 0.07503 -2.36969 D31 1.67646 0.00795 0.00000 0.06397 0.06308 1.73955 D32 -1.62385 -0.00151 0.00000 0.03498 0.03550 -1.58835 D33 2.33818 0.00459 0.00000 0.06563 0.06508 2.40326 D34 0.17618 -0.00080 0.00000 0.05294 0.05313 0.22931 D35 0.18020 0.00174 0.00000 -0.03265 -0.03252 0.14768 D36 1.98440 -0.01140 0.00000 -0.04059 -0.04035 1.94405 D37 -2.34281 0.01830 0.00000 0.03628 0.03708 -2.30573 D38 -1.89159 0.01317 0.00000 0.04606 0.04634 -1.84525 D39 -0.08740 0.00003 0.00000 0.03812 0.03851 -0.04889 D40 1.86858 0.02972 0.00000 0.11500 0.11594 1.98452 D41 2.40356 -0.01446 0.00000 -0.06082 -0.06165 2.34191 D42 -2.07544 -0.02760 0.00000 -0.06876 -0.06947 -2.14491 D43 -0.11946 0.00210 0.00000 0.00811 0.00796 -0.11150 Item Value Threshold Converged? Maximum Force 0.046380 0.000450 NO RMS Force 0.013914 0.000300 NO Maximum Displacement 0.192492 0.001800 NO RMS Displacement 0.053170 0.001200 NO Predicted change in Energy=-2.949067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211099 -1.621998 -0.471750 2 1 0 0.665250 -2.641810 -0.492114 3 6 0 0.270029 -1.074897 0.778394 4 1 0 0.469561 -1.737046 1.643888 5 6 0 0.213957 0.299873 1.085889 6 1 0 0.367755 0.549471 2.154266 7 6 0 0.079621 1.320305 0.192324 8 1 0 -0.571759 2.126232 -0.132167 9 6 0 1.907836 0.911503 -1.176129 10 1 0 1.662489 1.630629 -1.969758 11 6 0 2.026144 -0.421417 -1.341646 12 1 0 1.849572 -0.966618 -2.284087 13 1 0 -0.714937 -1.950128 -0.954146 14 1 0 2.847904 1.359814 -0.802882 15 1 0 3.048421 -0.816683 -1.189630 16 1 0 0.861692 2.040683 0.581349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116550 0.000000 3 C 1.365889 2.055628 0.000000 4 H 2.134470 2.327960 1.107852 0.000000 5 C 2.473830 3.368569 1.409854 2.127378 0.000000 6 H 3.411126 4.156454 2.130996 2.344997 1.107873 7 C 3.019176 4.063222 2.473201 3.406829 1.363006 8 H 3.844140 4.939026 3.432922 4.377630 2.331652 9 C 3.129488 3.825955 3.232392 4.127462 2.891374 10 H 3.863954 4.629433 4.100140 5.081609 3.634024 11 C 2.343609 2.739321 2.829407 3.614864 3.114034 12 H 2.529561 2.723977 3.447530 4.234026 3.954235 13 H 1.094495 1.611463 2.176668 2.863253 3.176019 14 H 3.994194 4.568758 3.882485 4.608008 3.410074 15 H 3.035503 3.081739 3.414565 3.940357 3.802482 16 H 3.866202 4.807978 3.177377 3.943855 1.924718 6 7 8 9 10 6 H 0.000000 7 C 2.127539 0.000000 8 H 2.932003 1.085869 0.000000 9 C 3.687066 2.319947 2.951918 0.000000 10 H 4.455650 2.697475 2.935000 1.098719 0.000000 11 C 3.989271 3.029127 3.834379 1.348358 2.176618 12 H 4.918667 3.807276 4.478764 2.181354 2.622880 13 H 4.133091 3.555482 4.160873 3.888078 4.416497 14 H 3.943669 2.942004 3.568103 1.106356 1.685275 15 H 4.498221 3.910279 4.783794 2.070687 2.918689 16 H 2.223006 1.132219 1.603498 2.336278 2.705100 11 12 13 14 15 11 C 0.000000 12 H 1.103004 0.000000 13 H 3.162379 3.051678 0.000000 14 H 2.034291 2.933074 4.865433 0.000000 15 H 1.106523 1.630201 3.937386 2.219667 0.000000 16 H 3.334036 4.269718 4.557420 2.514899 4.010323 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 0.874849 -1.355330 0.482683 2 1 0 1.018604 -2.369634 0.038602 3 6 0 1.419731 -0.383427 -0.307355 4 1 0 2.146859 -0.675151 -1.090629 5 6 0 1.063133 0.980582 -0.309716 6 1 0 1.558397 1.594808 -1.087420 7 6 0 0.122691 1.568654 0.482448 8 1 0 -0.031679 2.295578 1.274194 9 6 0 -1.732845 0.286934 -0.061921 10 1 0 -2.409049 0.667472 0.715975 11 6 0 -1.340168 -0.996246 -0.193529 12 1 0 -1.611529 -1.820714 0.487083 13 1 0 1.276828 -1.649953 1.457120 14 1 0 -2.266707 0.643151 -0.963101 15 1 0 -1.706226 -1.499669 -1.108384 16 1 0 -0.419848 2.207109 -0.279094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0999677 3.3948438 2.1318612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3459608734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998177 0.004174 0.003891 0.060082 Ang= 6.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.283721534227 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0134 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 0.014525519 -0.052367710 0.012152382 2 1 0.018724995 -0.000468040 -0.001528257 3 6 -0.012569101 0.043115135 0.022306441 4 1 0.012584271 0.000226501 -0.002427851 5 6 -0.030114053 -0.057530615 -0.006569787 6 1 0.013008211 0.002367021 -0.002300980 7 6 0.060728786 0.052323296 0.024710790 8 1 -0.021534386 -0.028110394 -0.033676628 9 6 0.009377596 0.029351973 -0.013834104 10 1 -0.030626741 -0.003358813 0.001201396 11 6 0.007930478 -0.034118508 -0.043833392 12 1 -0.031176946 0.000877261 -0.000742326 13 1 -0.007361224 0.040731782 -0.028010632 14 1 -0.006175233 0.006702914 0.029936657 15 1 -0.002414658 -0.012541562 0.036375144 16 1 0.005092487 0.012799759 0.006241147 ------------------------------------------------------------------- Cartesian Forces: Max 0.060728786 RMS 0.025577759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034567437 RMS 0.011628575 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09776 0.00020 0.00288 0.00471 0.00518 Eigenvalues --- 0.01197 0.01275 0.01656 0.01808 0.01889 Eigenvalues --- 0.02381 0.03110 0.03183 0.03477 0.03774 Eigenvalues --- 0.04511 0.05106 0.05343 0.05764 0.06276 Eigenvalues --- 0.06635 0.08082 0.09350 0.10921 0.11764 Eigenvalues --- 0.11915 0.12711 0.14224 0.33804 0.34069 Eigenvalues --- 0.34203 0.34284 0.34855 0.35252 0.38099 Eigenvalues --- 0.38598 0.38696 0.38983 0.44923 0.76680 Eigenvalues --- 0.77269 0.85391 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D36 A13 1 0.64772 0.51340 -0.15919 -0.13659 0.13658 D42 D21 D3 A26 D23 1 -0.12962 -0.12945 0.12720 -0.12384 -0.11579 RFO step: Lambda0=5.368968085D-03 Lambda=-7.71802409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.05323712 RMS(Int)= 0.00384870 Iteration 2 RMS(Cart)= 0.00309796 RMS(Int)= 0.00204830 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00204829 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00204829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10997 0.00807 0.00000 0.00412 0.00412 2.11409 R2 2.58116 0.02360 0.00000 0.00016 0.00052 2.58168 R3 4.42878 -0.02794 0.00000 0.00531 0.00494 4.43371 R4 2.06829 0.00636 0.00000 -0.00151 -0.00151 2.06678 R5 2.09354 0.00023 0.00000 -0.00034 -0.00034 2.09319 R6 2.66424 -0.01962 0.00000 0.00152 0.00271 2.66695 R7 2.09358 0.00012 0.00000 -0.00028 -0.00028 2.09329 R8 2.57571 0.02261 0.00000 0.00272 0.00376 2.57947 R9 2.05199 0.00212 0.00000 0.00063 0.00063 2.05262 R10 4.38406 -0.02451 0.00000 -0.00075 -0.00120 4.38286 R11 2.13958 0.01381 0.00000 0.01527 0.01527 2.15485 R12 2.07628 0.00377 0.00000 0.00053 0.00053 2.07681 R13 2.54803 0.03457 0.00000 0.00245 0.00121 2.54924 R14 2.09071 0.00757 0.00000 0.00012 0.00012 2.09083 R15 2.08437 0.00519 0.00000 0.00088 0.00088 2.08525 R16 2.09103 0.00725 0.00000 -0.00082 -0.00082 2.09021 A1 1.94441 0.00313 0.00000 0.01733 0.01589 1.96030 A2 1.71744 -0.00876 0.00000 -0.02873 -0.02891 1.68852 A3 1.63311 0.01516 0.00000 0.08600 0.08255 1.71566 A4 1.67209 0.00582 0.00000 0.00837 0.00847 1.68056 A5 2.16517 0.01183 0.00000 0.07417 0.06513 2.23029 A6 2.27215 -0.02757 0.00000 -0.15068 -0.14781 2.12433 A7 2.07534 -0.00139 0.00000 -0.00816 -0.00788 2.06745 A8 2.19998 -0.00110 0.00000 -0.00037 -0.00139 2.19859 A9 2.00379 0.00233 0.00000 0.00603 0.00651 2.01029 A10 2.00920 0.00234 0.00000 0.00551 0.00555 2.01475 A11 2.20305 -0.00004 0.00000 0.00165 0.00133 2.20438 A12 2.06829 -0.00247 0.00000 -0.00926 -0.00929 2.05900 A13 2.51612 0.00140 0.00000 0.03382 0.02829 2.54441 A14 1.74885 0.00545 0.00000 0.00409 0.00380 1.75265 A15 1.75484 0.00691 0.00000 0.03138 0.03019 1.78502 A16 2.01223 -0.00891 0.00000 -0.05187 -0.05382 1.95841 A17 1.61562 0.00255 0.00000 0.02338 0.02330 1.63892 A18 1.33919 0.00578 0.00000 0.04378 0.04375 1.38294 A19 1.70597 -0.00713 0.00000 -0.07163 -0.07205 1.63393 A20 1.89204 0.00038 0.00000 0.01003 0.01012 1.90216 A21 1.98143 -0.01878 0.00000 -0.09376 -0.09338 1.88805 A22 2.18700 -0.00157 0.00000 -0.00633 -0.00753 2.17947 A23 1.73981 0.00841 0.00000 0.06868 0.06379 1.80360 A24 1.94704 0.01333 0.00000 0.06352 0.06184 2.00888 A25 1.97458 -0.00299 0.00000 -0.00973 -0.00961 1.96496 A26 1.51071 -0.00576 0.00000 -0.05676 -0.05756 1.45315 A27 2.07318 -0.01715 0.00000 -0.08360 -0.08231 1.99087 A28 2.18887 -0.00176 0.00000 -0.00951 -0.01083 2.17804 A29 2.00129 0.01349 0.00000 0.05731 0.05390 2.05520 A30 1.65962 0.00968 0.00000 0.08020 0.07746 1.73709 D1 -0.28839 -0.00603 0.00000 0.00511 0.00353 -0.28486 D2 2.75085 -0.00796 0.00000 -0.02583 -0.02609 2.72476 D3 -2.05809 0.00050 0.00000 0.02973 0.02859 -2.02950 D4 0.98115 -0.00143 0.00000 -0.00121 -0.00103 0.98012 D5 1.63541 0.02548 0.00000 0.18814 0.19235 1.82776 D6 -1.60854 0.02355 0.00000 0.15719 0.16273 -1.44581 D7 -2.90059 -0.00093 0.00000 -0.01025 -0.00961 -2.91020 D8 1.16130 0.00461 0.00000 0.03066 0.03055 1.19186 D9 -0.47790 -0.00368 0.00000 -0.03174 -0.03117 -0.50906 D10 -0.93365 0.00196 0.00000 0.00427 0.00329 -0.93036 D11 3.12824 0.00750 0.00000 0.04518 0.04345 -3.11149 D12 1.48904 -0.00079 0.00000 -0.01722 -0.01827 1.47077 D13 1.60314 -0.00446 0.00000 -0.05094 -0.04741 1.55573 D14 -0.61815 0.00108 0.00000 -0.01003 -0.00725 -0.62540 D15 -2.25735 -0.00721 0.00000 -0.07243 -0.06897 -2.32632 D16 -3.05110 0.00156 0.00000 0.02763 0.02678 -3.02432 D17 0.01078 -0.00107 0.00000 -0.00445 -0.00424 0.00654 D18 -0.00820 -0.00049 0.00000 -0.00293 -0.00272 -0.01092 D19 3.05368 -0.00311 0.00000 -0.03501 -0.03373 3.01994 D20 2.01582 -0.01875 0.00000 -0.15257 -0.15612 1.85970 D21 -0.98870 0.00531 0.00000 0.01223 0.01174 -0.97697 D22 -2.35433 -0.00246 0.00000 -0.03792 -0.03850 -2.39283 D23 -1.20791 -0.02126 0.00000 -0.18500 -0.18722 -1.39513 D24 2.07075 0.00281 0.00000 -0.02020 -0.01936 2.05139 D25 0.70513 -0.00497 0.00000 -0.07036 -0.06960 0.63553 D26 2.97488 -0.00872 0.00000 -0.05019 -0.04903 2.92585 D27 0.68330 -0.00307 0.00000 -0.00734 -0.00675 0.67655 D28 -1.49064 -0.00745 0.00000 -0.03139 -0.02866 -1.51930 D29 -0.07812 0.00623 0.00000 0.04960 0.04575 -0.03237 D30 -2.36969 0.01188 0.00000 0.09246 0.08802 -2.28167 D31 1.73955 0.00751 0.00000 0.06840 0.06612 1.80566 D32 -1.58835 -0.00185 0.00000 -0.01208 -0.01204 -1.60039 D33 2.40326 0.00380 0.00000 0.03077 0.03023 2.43349 D34 0.22931 -0.00058 0.00000 0.00672 0.00833 0.23764 D35 0.14768 0.00097 0.00000 -0.00001 -0.00001 0.14767 D36 1.94405 -0.01043 0.00000 -0.09134 -0.09097 1.85308 D37 -2.30573 0.01640 0.00000 0.07959 0.08169 -2.22404 D38 -1.84525 0.01170 0.00000 0.09551 0.09522 -1.75003 D39 -0.04889 0.00030 0.00000 0.00418 0.00427 -0.04462 D40 1.98452 0.02713 0.00000 0.17511 0.17692 2.16145 D41 2.34191 -0.01354 0.00000 -0.06863 -0.07017 2.27174 D42 -2.14491 -0.02494 0.00000 -0.15996 -0.16112 -2.30604 D43 -0.11150 0.00189 0.00000 0.01096 0.01153 -0.09997 Item Value Threshold Converged? Maximum Force 0.034567 0.000450 NO RMS Force 0.011629 0.000300 NO Maximum Displacement 0.209017 0.001800 NO RMS Displacement 0.053221 0.001200 NO Predicted change in Energy=-4.401979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219926 -1.624107 -0.459952 2 1 0 0.691724 -2.637547 -0.503555 3 6 0 0.280157 -1.077197 0.790515 4 1 0 0.505723 -1.742221 1.647134 5 6 0 0.228371 0.299549 1.096503 6 1 0 0.408070 0.557980 2.158562 7 6 0 0.102330 1.322195 0.201225 8 1 0 -0.559556 2.077960 -0.211761 9 6 0 1.917141 0.897377 -1.179064 10 1 0 1.581522 1.601256 -1.953477 11 6 0 2.037425 -0.435572 -1.348114 12 1 0 1.774584 -0.979404 -2.271588 13 1 0 -0.672151 -1.839521 -1.054898 14 1 0 2.804242 1.397586 -0.746624 15 1 0 3.021909 -0.894501 -1.139284 16 1 0 0.853218 2.084078 0.596177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118729 0.000000 3 C 1.366165 2.068501 0.000000 4 H 2.129658 2.337022 1.107670 0.000000 5 C 2.474485 3.376598 1.411290 2.132825 0.000000 6 H 3.413725 4.168779 2.135818 2.358393 1.107723 7 C 3.021867 4.064930 2.477088 3.412334 1.364996 8 H 3.791371 4.887417 3.415361 4.379965 2.344169 9 C 3.123386 3.801794 3.233867 4.116670 2.896126 10 H 3.806249 4.567435 4.049340 5.029968 3.581596 11 C 2.346221 2.715305 2.841374 3.609010 3.128774 12 H 2.472778 2.654801 3.408717 4.189068 3.920527 13 H 1.093694 1.673612 2.212143 2.949209 3.164662 14 H 3.986414 4.561152 3.854653 4.568550 3.352299 15 H 2.974043 2.978611 3.357783 3.848890 3.772049 16 H 3.907314 4.850694 3.218668 3.983193 1.955838 6 7 8 9 10 6 H 0.000000 7 C 2.123363 0.000000 8 H 2.977427 1.086200 0.000000 9 C 3.678619 2.319312 2.909207 0.000000 10 H 4.401623 2.628426 2.800899 1.099000 0.000000 11 C 3.992333 3.038879 3.788595 1.348999 2.173242 12 H 4.884378 3.769429 4.363321 2.176289 2.607350 13 H 4.152255 3.489143 4.008768 3.769677 4.210159 14 H 3.858327 2.864337 3.473345 1.106419 1.730034 15 H 4.451702 3.903159 4.745811 2.105450 2.994399 16 H 2.228942 1.140300 1.627493 2.385723 2.695232 11 12 13 14 15 11 C 0.000000 12 H 1.103469 0.000000 13 H 3.065755 2.864726 0.000000 14 H 2.076118 3.005959 4.760169 0.000000 15 H 1.106090 1.686755 3.813957 2.335642 0.000000 16 H 3.395769 4.296267 4.521884 2.465944 4.072712 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 0.851285 -1.366822 0.483165 2 1 0 0.954251 -2.388742 0.039733 3 6 0 1.420679 -0.402172 -0.298913 4 1 0 2.131021 -0.714746 -1.089259 5 6 0 1.082284 0.967941 -0.303346 6 1 0 1.572642 1.576592 -1.088293 7 6 0 0.135515 1.569040 0.474807 8 1 0 -0.047518 2.218795 1.325776 9 6 0 -1.727580 0.303366 -0.078505 10 1 0 -2.331404 0.703927 0.747781 11 6 0 -1.358279 -0.987546 -0.208736 12 1 0 -1.585744 -1.784138 0.520198 13 1 0 1.094034 -1.619124 1.519303 14 1 0 -2.194609 0.750792 -0.976200 15 1 0 -1.634325 -1.510473 -1.143499 16 1 0 -0.381769 2.264277 -0.266373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0808653 3.4124961 2.1409711 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4040839667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000581 0.004740 0.007070 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.239713062773 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0113 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 0.008052743 -0.049057608 0.016180352 2 1 0.010666095 0.001821618 -0.000568969 3 6 -0.012305513 0.029382949 0.008873308 4 1 0.011502271 0.001057946 -0.002362908 5 6 -0.027903028 -0.038642897 -0.013050531 6 1 0.012748490 0.001194403 -0.002560974 7 6 0.052925789 0.049359569 0.035331498 8 1 -0.017098009 -0.030687249 -0.031112527 9 6 0.013767515 0.019788608 -0.014716849 10 1 -0.024294936 -0.004636269 0.003245687 11 6 0.011311753 -0.021236097 -0.038526671 12 1 -0.024029082 0.002451484 0.002095043 13 1 0.000162534 0.037522291 -0.019641362 14 1 -0.008172294 0.001943021 0.022870113 15 1 -0.006286113 -0.007298977 0.029727952 16 1 -0.001048215 0.007037209 0.004216838 ------------------------------------------------------------------- Cartesian Forces: Max 0.052925789 RMS 0.021836069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022244826 RMS 0.008540666 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09354 0.00017 0.00286 0.00455 0.00515 Eigenvalues --- 0.01152 0.01372 0.01517 0.01782 0.01873 Eigenvalues --- 0.02292 0.02818 0.03223 0.03436 0.03736 Eigenvalues --- 0.04456 0.05039 0.05220 0.05560 0.06165 Eigenvalues --- 0.06614 0.07932 0.09143 0.10713 0.11722 Eigenvalues --- 0.11858 0.12378 0.14154 0.33802 0.34064 Eigenvalues --- 0.34193 0.34277 0.34845 0.35247 0.38096 Eigenvalues --- 0.38595 0.38693 0.38983 0.44732 0.76535 Eigenvalues --- 0.77090 0.85246 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D36 D21 1 0.65963 0.52105 -0.15634 -0.13231 -0.13107 A13 D3 D42 A26 A4 1 0.12890 0.12343 -0.12120 -0.11959 -0.11164 RFO step: Lambda0=3.267615100D-03 Lambda=-6.19237420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.05227556 RMS(Int)= 0.00510143 Iteration 2 RMS(Cart)= 0.00391854 RMS(Int)= 0.00200053 Iteration 3 RMS(Cart)= 0.00001710 RMS(Int)= 0.00200041 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00200041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11409 0.00287 0.00000 -0.00460 -0.00460 2.10949 R2 2.58168 0.00997 0.00000 -0.00924 -0.00962 2.57206 R3 4.43371 -0.01892 0.00000 0.03294 0.03267 4.46639 R4 2.06678 0.00316 0.00000 -0.00032 -0.00032 2.06646 R5 2.09319 -0.00012 0.00000 -0.00010 -0.00010 2.09310 R6 2.66695 -0.01336 0.00000 -0.00025 0.00052 2.66747 R7 2.09329 -0.00011 0.00000 -0.00018 -0.00018 2.09312 R8 2.57947 0.00880 0.00000 -0.00441 -0.00314 2.57633 R9 2.05262 0.00090 0.00000 0.00170 0.00170 2.05433 R10 4.38286 -0.01678 0.00000 0.01120 0.01099 4.39385 R11 2.15485 0.00547 0.00000 -0.00050 -0.00050 2.15436 R12 2.07681 0.00216 0.00000 0.00059 0.00059 2.07739 R13 2.54924 0.01901 0.00000 -0.00210 -0.00299 2.54625 R14 2.09083 0.00326 0.00000 -0.00463 -0.00463 2.08620 R15 2.08525 0.00276 0.00000 -0.00060 -0.00060 2.08465 R16 2.09021 0.00305 0.00000 -0.00533 -0.00533 2.08488 A1 1.96030 0.00263 0.00000 0.02607 0.02458 1.98488 A2 1.68852 -0.00567 0.00000 -0.01987 -0.02021 1.66831 A3 1.71566 0.01091 0.00000 0.08360 0.08009 1.79575 A4 1.68056 0.00546 0.00000 0.01572 0.01449 1.69505 A5 2.23029 0.00543 0.00000 0.04035 0.03076 2.26106 A6 2.12433 -0.02116 0.00000 -0.15357 -0.15155 1.97279 A7 2.06745 -0.00086 0.00000 -0.00619 -0.00606 2.06140 A8 2.19859 -0.00090 0.00000 0.00059 -0.00021 2.19838 A9 2.01029 0.00158 0.00000 0.00276 0.00321 2.01351 A10 2.01475 0.00153 0.00000 0.00241 0.00170 2.01645 A11 2.20438 -0.00020 0.00000 0.00228 0.00324 2.20763 A12 2.05900 -0.00154 0.00000 -0.00778 -0.00839 2.05061 A13 2.54441 -0.00264 0.00000 -0.01637 -0.02204 2.52236 A14 1.75265 0.00509 0.00000 0.01650 0.01424 1.76689 A15 1.78502 0.00561 0.00000 0.04501 0.04450 1.82953 A16 1.95841 -0.00648 0.00000 -0.03912 -0.04498 1.91343 A17 1.63892 0.00352 0.00000 0.04407 0.04562 1.68454 A18 1.38294 0.00574 0.00000 0.05028 0.04948 1.43242 A19 1.63393 -0.00566 0.00000 -0.07008 -0.07052 1.56341 A20 1.90216 0.00012 0.00000 0.00779 0.00825 1.91042 A21 1.88805 -0.01397 0.00000 -0.09663 -0.09622 1.79183 A22 2.17947 -0.00216 0.00000 -0.01621 -0.01844 2.16103 A23 1.80360 0.00630 0.00000 0.06620 0.06073 1.86433 A24 2.00888 0.00950 0.00000 0.06300 0.06115 2.07003 A25 1.96496 -0.00279 0.00000 -0.01209 -0.01190 1.95306 A26 1.45315 -0.00425 0.00000 -0.05831 -0.05953 1.39362 A27 1.99087 -0.01238 0.00000 -0.08500 -0.08333 1.90754 A28 2.17804 -0.00236 0.00000 -0.01578 -0.01772 2.16033 A29 2.05520 0.00913 0.00000 0.05445 0.05053 2.10572 A30 1.73709 0.00774 0.00000 0.07907 0.07545 1.81253 D1 -0.28486 -0.00325 0.00000 0.00986 0.00881 -0.27605 D2 2.72476 -0.00481 0.00000 -0.01719 -0.01747 2.70729 D3 -2.02950 0.00011 0.00000 0.01999 0.01987 -2.00963 D4 0.98012 -0.00146 0.00000 -0.00705 -0.00641 0.97371 D5 1.82776 0.02214 0.00000 0.21012 0.21327 2.04103 D6 -1.44581 0.02058 0.00000 0.18308 0.18699 -1.25882 D7 -2.91020 -0.00085 0.00000 -0.01775 -0.01736 -2.92756 D8 1.19186 0.00395 0.00000 0.02605 0.02637 1.21823 D9 -0.50906 -0.00344 0.00000 -0.04048 -0.03974 -0.54881 D10 -0.93036 0.00183 0.00000 0.00825 0.00664 -0.92372 D11 -3.11149 0.00662 0.00000 0.05205 0.05038 -3.06111 D12 1.47077 -0.00077 0.00000 -0.01448 -0.01574 1.45503 D13 1.55573 -0.00437 0.00000 -0.06287 -0.06004 1.49569 D14 -0.62540 0.00042 0.00000 -0.01907 -0.01630 -0.64170 D15 -2.32632 -0.00697 0.00000 -0.08560 -0.08242 -2.40874 D16 -3.02432 0.00143 0.00000 0.02513 0.02512 -2.99920 D17 0.00654 -0.00091 0.00000 -0.00907 -0.00827 -0.00172 D18 -0.01092 -0.00024 0.00000 -0.00173 -0.00114 -0.01206 D19 3.01994 -0.00258 0.00000 -0.03593 -0.03453 2.98542 D20 1.85970 -0.01761 0.00000 -0.19313 -0.19317 1.66654 D21 -0.97697 0.00454 0.00000 0.02101 0.01979 -0.95718 D22 -2.39283 -0.00322 0.00000 -0.04102 -0.04212 -2.43495 D23 -1.39513 -0.01983 0.00000 -0.22751 -0.22654 -1.62167 D24 2.05139 0.00232 0.00000 -0.01337 -0.01359 2.03780 D25 0.63553 -0.00544 0.00000 -0.07540 -0.07550 0.56003 D26 2.92585 -0.00791 0.00000 -0.06627 -0.06693 2.85893 D27 0.67655 -0.00275 0.00000 -0.01641 -0.01660 0.65995 D28 -1.51930 -0.00540 0.00000 -0.03592 -0.03481 -1.55411 D29 -0.03237 0.00537 0.00000 0.06142 0.05970 0.02733 D30 -2.28167 0.01053 0.00000 0.11127 0.11002 -2.17165 D31 1.80566 0.00788 0.00000 0.09176 0.09182 1.89748 D32 -1.60039 -0.00208 0.00000 -0.01496 -0.01513 -1.61552 D33 2.43349 0.00308 0.00000 0.03489 0.03519 2.46869 D34 0.23764 0.00044 0.00000 0.01538 0.01699 0.25463 D35 0.14767 0.00060 0.00000 0.00159 0.00211 0.14978 D36 1.85308 -0.00834 0.00000 -0.09274 -0.09211 1.76097 D37 -2.22404 0.01337 0.00000 0.09029 0.09258 -2.13147 D38 -1.75003 0.00947 0.00000 0.09987 0.09976 -1.65027 D39 -0.04462 0.00053 0.00000 0.00554 0.00554 -0.03908 D40 2.16145 0.02224 0.00000 0.18857 0.19022 2.35167 D41 2.27174 -0.01094 0.00000 -0.07477 -0.07597 2.19577 D42 -2.30604 -0.01988 0.00000 -0.16910 -0.17019 -2.47623 D43 -0.09997 0.00183 0.00000 0.01393 0.01449 -0.08548 Item Value Threshold Converged? Maximum Force 0.022245 0.000450 NO RMS Force 0.008541 0.000300 NO Maximum Displacement 0.255011 0.001800 NO RMS Displacement 0.052985 0.001200 NO Predicted change in Energy=-3.940915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229237 -1.624978 -0.444197 2 1 0 0.703282 -2.633152 -0.514786 3 6 0 0.284791 -1.079721 0.801651 4 1 0 0.525898 -1.746285 1.652756 5 6 0 0.240063 0.297858 1.106257 6 1 0 0.438944 0.559661 2.163966 7 6 0 0.135793 1.322656 0.213173 8 1 0 -0.557018 1.998663 -0.281620 9 6 0 1.937405 0.885649 -1.190190 10 1 0 1.506001 1.562513 -1.941341 11 6 0 2.059910 -0.445116 -1.362209 12 1 0 1.706202 -0.982862 -2.258124 13 1 0 -0.616900 -1.704575 -1.132317 14 1 0 2.762452 1.433723 -0.702690 15 1 0 2.997338 -0.962631 -1.096481 16 1 0 0.841237 2.126510 0.607952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116296 0.000000 3 C 1.361075 2.078770 0.000000 4 H 2.121305 2.348666 1.107620 0.000000 5 C 2.470085 3.381297 1.411563 2.135155 0.000000 6 H 3.408685 4.176079 2.137110 2.363532 1.107629 7 C 3.021492 4.062067 2.477887 3.412182 1.363335 8 H 3.711523 4.805875 3.370247 4.351914 2.335439 9 C 3.126913 3.789616 3.249806 4.123320 2.915499 10 H 3.745887 4.503668 3.999595 4.982598 3.534092 11 C 2.363511 2.710363 2.869854 3.624396 3.155500 12 H 2.425710 2.601641 3.375205 4.155829 3.887012 13 H 1.093524 1.728144 2.223448 3.010707 3.123354 14 H 3.979906 4.562342 3.836568 4.545631 3.305288 15 H 2.920027 2.896843 3.312782 3.778946 3.747459 16 H 3.944011 4.892234 3.259919 4.023630 1.988388 6 7 8 9 10 6 H 0.000000 7 C 2.116520 0.000000 8 H 3.007251 1.087102 0.000000 9 C 3.688091 2.325125 2.878619 0.000000 10 H 4.358655 2.564553 2.683459 1.099310 0.000000 11 C 4.008867 3.051078 3.740059 1.347417 2.161662 12 H 4.851824 3.726782 4.232992 2.164548 2.572812 13 H 4.136067 3.397208 3.800164 3.638280 3.979334 14 H 3.792149 2.783969 3.393426 1.103968 1.769043 15 H 4.415118 3.889238 4.697521 2.132693 3.051922 16 H 2.244557 1.140036 1.662167 2.444307 2.694234 11 12 13 14 15 11 C 0.000000 12 H 1.103151 0.000000 13 H 2.967221 2.680506 0.000000 14 H 2.111533 3.061849 4.631795 0.000000 15 H 1.103270 1.736909 3.689781 2.439827 0.000000 16 H 3.461208 4.316335 4.453304 2.426686 4.134810 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 0.805240 -1.391618 0.480307 2 1 0 0.853078 -2.420716 0.050440 3 6 0 1.417618 -0.448695 -0.286775 4 1 0 2.111005 -0.790888 -1.079832 5 6 0 1.124110 0.931994 -0.294592 6 1 0 1.628050 1.522771 -1.084447 7 6 0 0.179671 1.564324 0.458320 8 1 0 0.005716 2.120308 1.376150 9 6 0 -1.726067 0.352079 -0.093794 10 1 0 -2.237543 0.771917 0.784050 11 6 0 -1.407315 -0.950585 -0.224162 12 1 0 -1.598439 -1.709544 0.553266 13 1 0 0.883727 -1.572664 1.555879 14 1 0 -2.109898 0.893152 -0.976211 15 1 0 -1.602477 -1.485516 -1.169130 16 1 0 -0.292765 2.326191 -0.245984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0882508 3.4019817 2.1407379 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4885865956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.000315 0.004271 0.017003 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.200246412769 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0094 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 -0.000267997 -0.043955568 0.014505304 2 1 0.004932946 0.001766664 -0.000184465 3 6 -0.010226045 0.016546151 0.001946831 4 1 0.010144246 0.001507072 -0.001805444 5 6 -0.023178115 -0.021756663 -0.015016240 6 1 0.012417756 0.000212319 -0.002311300 7 6 0.038027825 0.047159279 0.041260299 8 1 -0.010785988 -0.031421419 -0.028285643 9 6 0.014976732 0.011395576 -0.015536098 10 1 -0.017974325 -0.004434576 0.004441580 11 6 0.012385751 -0.010184797 -0.032457675 12 1 -0.017040599 0.002658254 0.003434843 13 1 0.005682844 0.032082480 -0.012634149 14 1 -0.007623720 -0.001296243 0.016831153 15 1 -0.007268662 -0.003422546 0.023377810 16 1 -0.004202649 0.003144017 0.002433195 ------------------------------------------------------------------- Cartesian Forces: Max 0.047159279 RMS 0.018325326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018648710 RMS 0.006400372 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09185 0.00015 0.00261 0.00377 0.00519 Eigenvalues --- 0.01088 0.01301 0.01522 0.01755 0.01863 Eigenvalues --- 0.02231 0.02572 0.03191 0.03386 0.03680 Eigenvalues --- 0.04353 0.04930 0.05062 0.05336 0.06033 Eigenvalues --- 0.06597 0.07765 0.08891 0.10421 0.11679 Eigenvalues --- 0.11763 0.12007 0.14086 0.33800 0.34058 Eigenvalues --- 0.34181 0.34272 0.34831 0.35241 0.38092 Eigenvalues --- 0.38590 0.38686 0.38982 0.44648 0.76308 Eigenvalues --- 0.76892 0.85151 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D36 D21 1 0.66138 0.52365 -0.15348 -0.13114 -0.13019 A13 D3 D42 A26 A4 1 0.12583 0.12063 -0.11882 -0.11673 -0.10909 RFO step: Lambda0=7.848305786D-04 Lambda=-5.03194599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.05343600 RMS(Int)= 0.01024033 Iteration 2 RMS(Cart)= 0.00731829 RMS(Int)= 0.00238453 Iteration 3 RMS(Cart)= 0.00010853 RMS(Int)= 0.00238184 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00238184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10949 0.00051 0.00000 -0.00934 -0.00934 2.10016 R2 2.57206 0.00407 0.00000 -0.00942 -0.01025 2.56181 R3 4.46639 -0.00990 0.00000 0.01543 0.01494 4.48133 R4 2.06646 0.00122 0.00000 0.00023 0.00023 2.06669 R5 2.09310 -0.00009 0.00000 -0.00035 -0.00035 2.09274 R6 2.66747 -0.00514 0.00000 0.00794 0.00849 2.67596 R7 2.09312 0.00007 0.00000 0.00025 0.00025 2.09336 R8 2.57633 0.00123 0.00000 -0.00662 -0.00516 2.57118 R9 2.05433 0.00021 0.00000 0.00200 0.00200 2.05633 R10 4.39385 -0.00879 0.00000 0.00111 0.00130 4.39515 R11 2.15436 0.00046 0.00000 -0.01607 -0.01607 2.13829 R12 2.07739 0.00129 0.00000 0.00197 0.00197 2.07937 R13 2.54625 0.00842 0.00000 -0.00443 -0.00513 2.54112 R14 2.08620 0.00109 0.00000 -0.00615 -0.00615 2.08005 R15 2.08465 0.00138 0.00000 0.00009 0.00009 2.08474 R16 2.08488 0.00106 0.00000 -0.00611 -0.00611 2.07877 A1 1.98488 0.00233 0.00000 0.03198 0.03077 2.01565 A2 1.66831 -0.00279 0.00000 0.00069 0.00016 1.66847 A3 1.79575 0.00755 0.00000 0.07866 0.07668 1.87243 A4 1.69505 0.00378 0.00000 0.02232 0.01887 1.71391 A5 2.26106 0.00145 0.00000 -0.00038 -0.00901 2.25205 A6 1.97279 -0.01597 0.00000 -0.15686 -0.15665 1.81614 A7 2.06140 -0.00033 0.00000 -0.00303 -0.00319 2.05821 A8 2.19838 -0.00062 0.00000 0.00284 0.00263 2.20101 A9 2.01351 0.00077 0.00000 -0.00209 -0.00181 2.01170 A10 2.01645 0.00061 0.00000 -0.00350 -0.00489 2.01156 A11 2.20763 0.00009 0.00000 0.00639 0.00868 2.21631 A12 2.05061 -0.00095 0.00000 -0.00647 -0.00761 2.04300 A13 2.52236 -0.00447 0.00000 -0.06037 -0.06698 2.45538 A14 1.76689 0.00367 0.00000 0.02269 0.01715 1.78404 A15 1.82953 0.00469 0.00000 0.05857 0.05829 1.88782 A16 1.91343 -0.00569 0.00000 -0.05015 -0.06276 1.85068 A17 1.68454 0.00457 0.00000 0.07155 0.07521 1.75975 A18 1.43242 0.00518 0.00000 0.06234 0.06066 1.49308 A19 1.56341 -0.00453 0.00000 -0.05771 -0.05820 1.50521 A20 1.91042 0.00060 0.00000 0.01036 0.01152 1.92193 A21 1.79183 -0.01017 0.00000 -0.09207 -0.09192 1.69992 A22 2.16103 -0.00248 0.00000 -0.02439 -0.02633 2.13470 A23 1.86433 0.00456 0.00000 0.05532 0.05058 1.91491 A24 2.07003 0.00619 0.00000 0.05174 0.05011 2.12014 A25 1.95306 -0.00185 0.00000 -0.00720 -0.00696 1.94610 A26 1.39362 -0.00354 0.00000 -0.04689 -0.04786 1.34577 A27 1.90754 -0.00850 0.00000 -0.08132 -0.08001 1.82753 A28 2.16033 -0.00237 0.00000 -0.02171 -0.02311 2.13721 A29 2.10572 0.00534 0.00000 0.04116 0.03771 2.14343 A30 1.81253 0.00590 0.00000 0.06745 0.06413 1.87666 D1 -0.27605 -0.00109 0.00000 0.01575 0.01545 -0.26059 D2 2.70729 -0.00245 0.00000 -0.00256 -0.00252 2.70477 D3 -2.00963 -0.00022 0.00000 -0.00178 -0.00056 -2.01019 D4 0.97371 -0.00158 0.00000 -0.02009 -0.01854 0.95517 D5 2.04103 0.01865 0.00000 0.21214 0.21364 2.25467 D6 -1.25882 0.01729 0.00000 0.19382 0.19566 -1.06316 D7 -2.92756 -0.00097 0.00000 -0.02102 -0.02115 -2.94871 D8 1.21823 0.00296 0.00000 0.01971 0.02012 1.23836 D9 -0.54881 -0.00314 0.00000 -0.04627 -0.04591 -0.59472 D10 -0.92372 0.00153 0.00000 0.01546 0.01366 -0.91006 D11 -3.06111 0.00545 0.00000 0.05620 0.05494 -3.00617 D12 1.45503 -0.00065 0.00000 -0.00978 -0.01109 1.44394 D13 1.49569 -0.00438 0.00000 -0.07284 -0.07070 1.42499 D14 -0.64170 -0.00046 0.00000 -0.03211 -0.02943 -0.67113 D15 -2.40874 -0.00656 0.00000 -0.09809 -0.09546 -2.50420 D16 -2.99920 0.00151 0.00000 0.02148 0.02202 -2.97718 D17 -0.00172 -0.00069 0.00000 -0.00940 -0.00803 -0.00976 D18 -0.01206 0.00010 0.00000 0.00352 0.00434 -0.00772 D19 2.98542 -0.00211 0.00000 -0.02737 -0.02572 2.95970 D20 1.66654 -0.01621 0.00000 -0.23052 -0.22747 1.43907 D21 -0.95718 0.00392 0.00000 0.03775 0.03528 -0.92190 D22 -2.43495 -0.00325 0.00000 -0.04350 -0.04520 -2.48014 D23 -1.62167 -0.01833 0.00000 -0.26170 -0.25777 -1.87944 D24 2.03780 0.00179 0.00000 0.00658 0.00498 2.04278 D25 0.56003 -0.00537 0.00000 -0.07467 -0.07549 0.48454 D26 2.85893 -0.00705 0.00000 -0.08029 -0.08173 2.77720 D27 0.65995 -0.00255 0.00000 -0.03140 -0.03159 0.62835 D28 -1.55411 -0.00406 0.00000 -0.04260 -0.04223 -1.59634 D29 0.02733 0.00562 0.00000 0.09195 0.09071 0.11804 D30 -2.17165 0.01013 0.00000 0.14084 0.14085 -2.03080 D31 1.89748 0.00862 0.00000 0.12964 0.13021 2.02769 D32 -1.61552 -0.00171 0.00000 -0.01183 -0.01176 -1.62728 D33 2.46869 0.00279 0.00000 0.03706 0.03837 2.50706 D34 0.25463 0.00129 0.00000 0.02585 0.02773 0.28236 D35 0.14978 0.00075 0.00000 0.00636 0.00688 0.15666 D36 1.76097 -0.00606 0.00000 -0.06780 -0.06720 1.69377 D37 -2.13147 0.01053 0.00000 0.09850 0.10018 -2.03129 D38 -1.65027 0.00751 0.00000 0.08669 0.08650 -1.56377 D39 -0.03908 0.00069 0.00000 0.01253 0.01243 -0.02665 D40 2.35167 0.01729 0.00000 0.17883 0.17980 2.53147 D41 2.19577 -0.00805 0.00000 -0.07237 -0.07306 2.12271 D42 -2.47623 -0.01487 0.00000 -0.14653 -0.14713 -2.62336 D43 -0.08548 0.00173 0.00000 0.01977 0.02024 -0.06523 Item Value Threshold Converged? Maximum Force 0.018649 0.000450 NO RMS Force 0.006400 0.000300 NO Maximum Displacement 0.285402 0.001800 NO RMS Displacement 0.055816 0.001200 NO Predicted change in Energy=-3.494121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246451 -1.627283 -0.431162 2 1 0 0.704201 -2.635487 -0.526556 3 6 0 0.288320 -1.082608 0.809548 4 1 0 0.527404 -1.749312 1.660872 5 6 0 0.252520 0.299460 1.115842 6 1 0 0.460253 0.554649 2.173604 7 6 0 0.180820 1.332011 0.232694 8 1 0 -0.546798 1.888203 -0.354943 9 6 0 1.952390 0.875322 -1.203409 10 1 0 1.434298 1.518713 -1.930326 11 6 0 2.075620 -0.452254 -1.378301 12 1 0 1.644004 -0.977486 -2.247142 13 1 0 -0.538016 -1.553547 -1.189608 14 1 0 2.719710 1.458652 -0.671887 15 1 0 2.964920 -1.015519 -1.058985 16 1 0 0.828536 2.174398 0.621557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111356 0.000000 3 C 1.355650 2.090351 0.000000 4 H 2.114340 2.366728 1.107433 0.000000 5 C 2.470951 3.393436 1.416054 2.137776 0.000000 6 H 3.404606 4.186567 2.137947 2.361280 1.107761 7 C 3.033552 4.073258 2.484895 3.413849 1.360607 8 H 3.604677 4.696618 3.298360 4.295222 2.307861 9 C 3.125640 3.787069 3.264141 4.138042 2.932593 10 H 3.681815 4.445334 3.948043 4.939549 3.487451 11 C 2.371419 2.715284 2.894559 3.649096 3.179547 12 H 2.381843 2.567609 3.345487 4.137038 3.857004 13 H 1.093647 1.775764 2.213874 3.049373 3.061647 14 H 3.962064 4.565673 3.816321 4.531998 3.259866 15 H 2.856307 2.831718 3.264981 3.725259 3.717009 16 H 3.987458 4.946576 3.306850 4.070179 2.022746 6 7 8 9 10 6 H 0.000000 7 C 2.109385 0.000000 8 H 3.030852 1.088161 0.000000 9 C 3.705876 2.325816 2.826970 0.000000 10 H 4.326710 2.506935 2.557947 1.100354 0.000000 11 C 4.029800 3.060911 3.660885 1.344705 2.144933 12 H 4.826147 3.691107 4.073353 2.148809 2.524948 13 H 4.092948 3.296379 3.541523 3.478752 3.725247 14 H 3.744220 2.698197 3.309840 1.100712 1.799878 15 H 4.380458 3.864007 4.610796 2.149734 3.086158 16 H 2.273338 1.131532 1.710848 2.506222 2.703512 11 12 13 14 15 11 C 0.000000 12 H 1.103198 0.000000 13 H 2.842454 2.492275 0.000000 14 H 2.136687 3.094081 4.467007 0.000000 15 H 1.100038 1.777071 3.546420 2.516246 0.000000 16 H 3.529015 4.339216 4.364098 2.400381 4.190934 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 0.751831 -1.420736 0.472242 2 1 0 0.759725 -2.454985 0.065575 3 6 0 1.413394 -0.497709 -0.268124 4 1 0 2.105419 -0.861183 -1.052596 5 6 0 1.165221 0.896379 -0.279879 6 1 0 1.697780 1.464595 -1.067690 7 6 0 0.219383 1.565472 0.433533 8 1 0 0.051802 1.984959 1.423503 9 6 0 -1.720255 0.401845 -0.107943 10 1 0 -2.145347 0.825386 0.814386 11 6 0 -1.451629 -0.909164 -0.239574 12 1 0 -1.618287 -1.632462 0.576583 13 1 0 0.668009 -1.499880 1.559797 14 1 0 -2.018312 1.016886 -0.970761 15 1 0 -1.570520 -1.449435 -1.190392 16 1 0 -0.197940 2.389598 -0.219938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1001898 3.4028355 2.1386067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6559926751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.000709 0.005358 0.017169 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.165536309941 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0078 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 -0.007296635 -0.034293435 0.010837984 2 1 0.001137114 0.000799152 -0.000218254 3 6 -0.007603604 0.010864561 0.000478632 4 1 0.008462877 0.001673737 -0.001028033 5 6 -0.016050142 -0.013204168 -0.013921509 6 1 0.011489659 -0.000643117 -0.001851575 7 6 0.020053108 0.040195130 0.039671930 8 1 -0.003141673 -0.028998748 -0.023852505 9 6 0.012582906 0.007257806 -0.015231592 10 1 -0.011861601 -0.003166111 0.004661442 11 6 0.011401555 -0.004725340 -0.026584732 12 1 -0.010544193 0.002060515 0.003341937 13 1 0.008836215 0.024508891 -0.007512628 14 1 -0.005649483 -0.002873473 0.012140116 15 1 -0.006508555 -0.001113356 0.017704068 16 1 -0.005307549 0.001657955 0.001364719 ------------------------------------------------------------------- Cartesian Forces: Max 0.040195130 RMS 0.014639402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016415441 RMS 0.004993804 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09148 0.00015 0.00238 0.00356 0.00520 Eigenvalues --- 0.01175 0.01329 0.01503 0.01731 0.01855 Eigenvalues --- 0.02199 0.02241 0.03134 0.03331 0.03607 Eigenvalues --- 0.04233 0.04761 0.04857 0.05160 0.05921 Eigenvalues --- 0.06583 0.07611 0.08627 0.10087 0.11485 Eigenvalues --- 0.11655 0.11830 0.14028 0.33797 0.34054 Eigenvalues --- 0.34170 0.34268 0.34811 0.35237 0.38090 Eigenvalues --- 0.38585 0.38680 0.38979 0.44598 0.76064 Eigenvalues --- 0.76738 0.85083 Eigenvectors required to have negative eigenvalues: R3 R10 D24 D36 D21 1 0.66137 0.52214 -0.15060 -0.13268 -0.12728 D42 D23 D3 A26 A13 1 -0.12340 -0.12130 0.11834 -0.11680 0.11572 RFO step: Lambda0=7.227495893D-09 Lambda=-3.98557904D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.05720900 RMS(Int)= 0.01198918 Iteration 2 RMS(Cart)= 0.00906392 RMS(Int)= 0.00261848 Iteration 3 RMS(Cart)= 0.00016765 RMS(Int)= 0.00261154 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00261154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10016 -0.00024 0.00000 -0.00964 -0.00964 2.09052 R2 2.56181 0.00237 0.00000 -0.00275 -0.00351 2.55829 R3 4.48133 -0.00311 0.00000 -0.02892 -0.02966 4.45167 R4 2.06669 0.00052 0.00000 0.00128 0.00128 2.06797 R5 2.09274 0.00003 0.00000 -0.00024 -0.00024 2.09251 R6 2.67596 -0.00350 0.00000 0.00065 0.00112 2.67708 R7 2.09336 0.00024 0.00000 0.00085 0.00085 2.09422 R8 2.57118 -0.00193 0.00000 -0.00342 -0.00212 2.56906 R9 2.05633 0.00016 0.00000 0.00273 0.00273 2.05906 R10 4.39515 -0.00253 0.00000 -0.02440 -0.02393 4.37123 R11 2.13829 -0.00133 0.00000 -0.02328 -0.02328 2.11501 R12 2.07937 0.00065 0.00000 0.00263 0.00263 2.08200 R13 2.54112 0.00394 0.00000 0.00066 0.00008 2.54120 R14 2.08005 0.00040 0.00000 -0.00481 -0.00481 2.07524 R15 2.08474 0.00051 0.00000 0.00074 0.00074 2.08548 R16 2.07877 0.00045 0.00000 -0.00438 -0.00438 2.07439 A1 2.01565 0.00184 0.00000 0.03032 0.02932 2.04497 A2 1.66847 -0.00097 0.00000 0.01656 0.01572 1.68419 A3 1.87243 0.00501 0.00000 0.06375 0.06265 1.93508 A4 1.71391 0.00234 0.00000 0.02726 0.02323 1.73714 A5 2.25205 -0.00048 0.00000 -0.02494 -0.03043 2.22162 A6 1.81614 -0.01214 0.00000 -0.15305 -0.15341 1.66273 A7 2.05821 0.00009 0.00000 -0.00046 -0.00071 2.05750 A8 2.20101 -0.00017 0.00000 0.00145 0.00153 2.20254 A9 2.01170 -0.00003 0.00000 -0.00175 -0.00157 2.01013 A10 2.01156 -0.00015 0.00000 -0.00432 -0.00566 2.00591 A11 2.21631 0.00035 0.00000 0.00630 0.00872 2.22503 A12 2.04300 -0.00042 0.00000 -0.00463 -0.00567 2.03732 A13 2.45538 -0.00482 0.00000 -0.08450 -0.09358 2.36180 A14 1.78404 0.00255 0.00000 0.02211 0.01533 1.79938 A15 1.88782 0.00391 0.00000 0.06227 0.06140 1.94922 A16 1.85068 -0.00685 0.00000 -0.09331 -0.10893 1.74174 A17 1.75975 0.00494 0.00000 0.08931 0.09462 1.85437 A18 1.49308 0.00423 0.00000 0.07438 0.07206 1.56514 A19 1.50521 -0.00306 0.00000 -0.03245 -0.03296 1.47225 A20 1.92193 0.00048 0.00000 0.01423 0.01578 1.93771 A21 1.69992 -0.00703 0.00000 -0.08120 -0.08123 1.61869 A22 2.13470 -0.00213 0.00000 -0.02722 -0.02797 2.10673 A23 1.91491 0.00300 0.00000 0.04188 0.03911 1.95402 A24 2.12014 0.00374 0.00000 0.03344 0.03224 2.15238 A25 1.94610 -0.00173 0.00000 -0.00770 -0.00756 1.93854 A26 1.34577 -0.00235 0.00000 -0.01740 -0.01760 1.32817 A27 1.82753 -0.00533 0.00000 -0.06936 -0.06906 1.75847 A28 2.13721 -0.00185 0.00000 -0.02353 -0.02416 2.11306 A29 2.14343 0.00282 0.00000 0.02352 0.02096 2.16440 A30 1.87666 0.00407 0.00000 0.05185 0.05028 1.92694 D1 -0.26059 0.00040 0.00000 0.02134 0.02147 -0.23912 D2 2.70477 -0.00044 0.00000 0.01574 0.01602 2.72079 D3 -2.01019 -0.00013 0.00000 -0.01837 -0.01656 -2.02675 D4 0.95517 -0.00097 0.00000 -0.02397 -0.02201 0.93316 D5 2.25467 0.01486 0.00000 0.18312 0.18360 2.43826 D6 -1.06316 0.01401 0.00000 0.17751 0.17815 -0.88501 D7 -2.94871 -0.00100 0.00000 -0.02396 -0.02423 -2.97295 D8 1.23836 0.00169 0.00000 0.00668 0.00682 1.24518 D9 -0.59472 -0.00296 0.00000 -0.05551 -0.05515 -0.64987 D10 -0.91006 0.00112 0.00000 0.01565 0.01439 -0.89567 D11 -3.00617 0.00381 0.00000 0.04629 0.04545 -2.96072 D12 1.44394 -0.00085 0.00000 -0.01591 -0.01652 1.42741 D13 1.42499 -0.00362 0.00000 -0.06637 -0.06520 1.35978 D14 -0.67113 -0.00094 0.00000 -0.03573 -0.03414 -0.70527 D15 -2.50420 -0.00559 0.00000 -0.09792 -0.09612 -2.60032 D16 -2.97718 0.00111 0.00000 0.01200 0.01267 -2.96450 D17 -0.00976 -0.00045 0.00000 -0.00715 -0.00559 -0.01535 D18 -0.00772 0.00030 0.00000 0.00663 0.00742 -0.00030 D19 2.95970 -0.00126 0.00000 -0.01252 -0.01084 2.94886 D20 1.43907 -0.01485 0.00000 -0.24647 -0.24232 1.19674 D21 -0.92190 0.00271 0.00000 0.04629 0.04301 -0.87889 D22 -2.48014 -0.00349 0.00000 -0.05400 -0.05590 -2.53604 D23 -1.87944 -0.01642 0.00000 -0.26587 -0.26084 -2.14027 D24 2.04278 0.00115 0.00000 0.02689 0.02450 2.06728 D25 0.48454 -0.00505 0.00000 -0.07339 -0.07441 0.41013 D26 2.77720 -0.00565 0.00000 -0.07804 -0.07827 2.69893 D27 0.62835 -0.00222 0.00000 -0.03821 -0.03741 0.59095 D28 -1.59634 -0.00280 0.00000 -0.03757 -0.03657 -1.63291 D29 0.11804 0.00569 0.00000 0.11675 0.11382 0.23186 D30 -2.03080 0.00912 0.00000 0.15657 0.15468 -1.87613 D31 2.02769 0.00853 0.00000 0.15722 0.15552 2.18321 D32 -1.62728 -0.00082 0.00000 0.00045 0.00147 -1.62581 D33 2.50706 0.00260 0.00000 0.04028 0.04233 2.54939 D34 0.28236 0.00202 0.00000 0.04092 0.04317 0.32553 D35 0.15666 0.00089 0.00000 0.01069 0.01049 0.16714 D36 1.69377 -0.00380 0.00000 -0.02449 -0.02435 1.66942 D37 -2.03129 0.00818 0.00000 0.10199 0.10267 -1.92862 D38 -1.56377 0.00544 0.00000 0.05474 0.05426 -1.50951 D39 -0.02665 0.00075 0.00000 0.01956 0.01943 -0.00722 D40 2.53147 0.01273 0.00000 0.14604 0.14645 2.67792 D41 2.12271 -0.00571 0.00000 -0.06483 -0.06532 2.05739 D42 -2.62336 -0.01040 0.00000 -0.10001 -0.10016 -2.72352 D43 -0.06523 0.00158 0.00000 0.02647 0.02686 -0.03837 Item Value Threshold Converged? Maximum Force 0.016415 0.000450 NO RMS Force 0.004994 0.000300 NO Maximum Displacement 0.292576 0.001800 NO RMS Displacement 0.060271 0.001200 NO Predicted change in Energy=-2.763561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268716 -1.621074 -0.422811 2 1 0 0.694000 -2.635490 -0.540666 3 6 0 0.295519 -1.079869 0.817805 4 1 0 0.518461 -1.750150 1.670536 5 6 0 0.269320 0.302050 1.128455 6 1 0 0.475218 0.546267 2.189632 7 6 0 0.229497 1.345180 0.257535 8 1 0 -0.505821 1.743831 -0.440770 9 6 0 1.949482 0.866091 -1.213114 10 1 0 1.368501 1.478097 -1.921463 11 6 0 2.074303 -0.460615 -1.393700 12 1 0 1.593910 -0.966712 -2.248683 13 1 0 -0.438229 -1.398723 -1.228003 14 1 0 2.672223 1.468482 -0.646770 15 1 0 2.921122 -1.053553 -1.024500 16 1 0 0.808412 2.224101 0.638316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106253 0.000000 3 C 1.353791 2.103376 0.000000 4 H 2.112140 2.388317 1.107307 0.000000 5 C 2.470796 3.405211 1.416647 2.137159 0.000000 6 H 3.400717 4.198330 2.135069 2.354753 1.108213 7 C 3.043530 4.086395 2.489804 3.414841 1.359488 8 H 3.452943 4.541806 3.193656 4.208880 2.267607 9 C 3.104117 3.780144 3.262972 4.148250 2.936670 10 H 3.613911 4.391259 3.898471 4.903734 3.448664 11 C 2.355725 2.713483 2.904876 3.670571 3.193883 12 H 2.349072 2.551859 3.331963 4.138919 3.843092 13 H 1.094324 1.812173 2.196676 3.072505 2.991011 14 H 3.920761 4.557106 3.779921 4.513114 3.207169 15 H 2.778376 2.774292 3.207581 3.677125 3.674905 16 H 4.025250 5.001872 3.348358 4.116336 2.055514 6 7 8 9 10 6 H 0.000000 7 C 2.105147 0.000000 8 H 3.052149 1.089607 0.000000 9 C 3.722153 2.313154 2.719458 0.000000 10 H 4.308987 2.462321 2.403362 1.101748 0.000000 11 C 4.051069 3.064438 3.524868 1.344745 2.129623 12 H 4.820708 3.672546 3.876140 2.134947 2.476888 13 H 4.037029 3.190875 3.240362 3.291012 3.467168 14 H 3.704389 2.607658 3.196595 1.098170 1.823355 15 H 4.344251 3.826536 4.462067 2.159790 3.102326 16 H 2.309270 1.119214 1.767001 2.563987 2.724461 11 12 13 14 15 11 C 0.000000 12 H 1.103588 0.000000 13 H 2.687065 2.314738 0.000000 14 H 2.153329 3.107901 4.270083 0.000000 15 H 1.097719 1.807666 3.383164 2.562282 0.000000 16 H 3.597120 4.374135 4.261703 2.386672 4.239283 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 0.666947 -1.453815 0.462388 2 1 0 0.637504 -2.493550 0.085718 3 6 0 1.397310 -0.560367 -0.245476 4 1 0 2.098148 -0.952526 -1.007819 5 6 0 1.215032 0.844424 -0.260475 6 1 0 1.797184 1.382760 -1.034703 7 6 0 0.275424 1.563947 0.408579 8 1 0 0.080592 1.801283 1.454024 9 6 0 -1.694864 0.474056 -0.121311 10 1 0 -2.055882 0.893620 0.831306 11 6 0 -1.493211 -0.848588 -0.256538 12 1 0 -1.677417 -1.541497 0.582421 13 1 0 0.430772 -1.419198 1.530362 14 1 0 -1.898830 1.142893 -0.968089 15 1 0 -1.547848 -1.383331 -1.213645 16 1 0 -0.064045 2.451606 -0.182574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1295228 3.4328297 2.1475249 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0146447959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 -0.001547 0.007475 0.023228 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.138644502231 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0065 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 -0.011151695 -0.022795684 0.008637704 2 1 -0.001119339 -0.000164836 -0.000415855 3 6 -0.005334572 0.004409332 -0.000851751 4 1 0.006644339 0.001468418 -0.000478071 5 6 -0.008484115 -0.004496811 -0.009639040 6 1 0.009664644 -0.001088718 -0.001331683 7 6 0.003792858 0.027301742 0.032223886 8 1 0.003521898 -0.022811847 -0.017306418 9 6 0.009594361 0.003698413 -0.014471929 10 1 -0.006489236 -0.001457138 0.004048583 11 6 0.009890782 -0.000512978 -0.021146631 12 1 -0.005080743 0.001068000 0.002451142 13 1 0.009058779 0.016514485 -0.003890820 14 1 -0.003653325 -0.003339361 0.008617618 15 1 -0.005329357 0.000050371 0.012873549 16 1 -0.005525277 0.002156613 0.000679718 ------------------------------------------------------------------- Cartesian Forces: Max 0.032223886 RMS 0.010586583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013569614 RMS 0.003802377 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08938 0.00017 0.00209 0.00402 0.00504 Eigenvalues --- 0.01194 0.01439 0.01568 0.01694 0.01854 Eigenvalues --- 0.02043 0.02205 0.03092 0.03295 0.03530 Eigenvalues --- 0.04129 0.04517 0.04719 0.05060 0.05841 Eigenvalues --- 0.06573 0.07474 0.08385 0.09775 0.11165 Eigenvalues --- 0.11619 0.11786 0.13979 0.33795 0.34048 Eigenvalues --- 0.34156 0.34266 0.34792 0.35231 0.38089 Eigenvalues --- 0.38581 0.38672 0.38974 0.44539 0.75850 Eigenvalues --- 0.76577 0.85025 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D24 D20 1 0.65751 0.51524 -0.16376 -0.14567 -0.13846 D36 D42 D21 A26 D5 1 -0.13467 -0.13459 -0.12037 -0.12033 0.12000 RFO step: Lambda0=9.276971459D-04 Lambda=-2.78183456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.05900366 RMS(Int)= 0.00589498 Iteration 2 RMS(Cart)= 0.00473570 RMS(Int)= 0.00186588 Iteration 3 RMS(Cart)= 0.00004632 RMS(Int)= 0.00186499 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00186499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09052 -0.00023 0.00000 -0.00637 -0.00637 2.08415 R2 2.55829 0.00072 0.00000 0.00610 0.00581 2.56411 R3 4.45167 0.00208 0.00000 -0.10514 -0.10558 4.34610 R4 2.06797 0.00037 0.00000 0.00237 0.00237 2.07034 R5 2.09251 0.00008 0.00000 -0.00096 -0.00096 2.09155 R6 2.67708 -0.00102 0.00000 -0.00266 -0.00236 2.67471 R7 2.09422 0.00028 0.00000 -0.00005 -0.00005 2.09417 R8 2.56906 -0.00348 0.00000 0.00198 0.00261 2.57167 R9 2.05906 0.00037 0.00000 0.00371 0.00371 2.06277 R10 4.37123 0.00253 0.00000 -0.06525 -0.06499 4.30623 R11 2.11501 -0.00093 0.00000 -0.01788 -0.01788 2.09713 R12 2.08200 0.00001 0.00000 0.00205 0.00205 2.08405 R13 2.54120 0.00128 0.00000 0.00757 0.00724 2.54844 R14 2.07524 0.00021 0.00000 -0.00255 -0.00255 2.07269 R15 2.08548 -0.00018 0.00000 0.00118 0.00118 2.08666 R16 2.07439 0.00019 0.00000 -0.00247 -0.00247 2.07192 A1 2.04497 0.00107 0.00000 0.02084 0.01995 2.06492 A2 1.68419 0.00002 0.00000 0.02496 0.02400 1.70820 A3 1.93508 0.00299 0.00000 0.04201 0.04181 1.97689 A4 1.73714 0.00118 0.00000 0.03310 0.03071 1.76785 A5 2.22162 -0.00080 0.00000 -0.03178 -0.03332 2.18830 A6 1.66273 -0.00864 0.00000 -0.12621 -0.12625 1.53648 A7 2.05750 0.00020 0.00000 0.00298 0.00276 2.06025 A8 2.20254 0.00019 0.00000 -0.00473 -0.00456 2.19798 A9 2.01013 -0.00042 0.00000 0.00304 0.00308 2.01321 A10 2.00591 -0.00032 0.00000 0.00068 0.00003 2.00594 A11 2.22503 0.00005 0.00000 -0.00296 -0.00173 2.22329 A12 2.03732 0.00015 0.00000 0.00265 0.00217 2.03949 A13 2.36180 -0.00386 0.00000 -0.07594 -0.08374 2.27806 A14 1.79938 0.00146 0.00000 0.01588 0.01167 1.81104 A15 1.94922 0.00287 0.00000 0.04743 0.04596 1.99518 A16 1.74174 -0.00776 0.00000 -0.13106 -0.14114 1.60060 A17 1.85437 0.00405 0.00000 0.07694 0.08161 1.93599 A18 1.56514 0.00328 0.00000 0.08107 0.07883 1.64397 A19 1.47225 -0.00164 0.00000 0.00418 0.00390 1.47615 A20 1.93771 0.00037 0.00000 0.01877 0.01985 1.95756 A21 1.61869 -0.00481 0.00000 -0.06780 -0.06786 1.55083 A22 2.10673 -0.00143 0.00000 -0.02196 -0.02206 2.08467 A23 1.95402 0.00176 0.00000 0.02803 0.02752 1.98154 A24 2.15238 0.00208 0.00000 0.01276 0.01224 2.16462 A25 1.93854 -0.00171 0.00000 -0.00907 -0.00899 1.92955 A26 1.32817 -0.00093 0.00000 0.03240 0.03278 1.36094 A27 1.75847 -0.00335 0.00000 -0.06031 -0.06108 1.69739 A28 2.11306 -0.00115 0.00000 -0.02035 -0.02045 2.09261 A29 2.16440 0.00136 0.00000 0.00504 0.00329 2.16768 A30 1.92694 0.00249 0.00000 0.03623 0.03689 1.96384 D1 -0.23912 0.00123 0.00000 0.02387 0.02414 -0.21499 D2 2.72079 0.00092 0.00000 0.03319 0.03355 2.75434 D3 -2.02675 0.00023 0.00000 -0.02963 -0.02848 -2.05523 D4 0.93316 -0.00008 0.00000 -0.02032 -0.01906 0.91410 D5 2.43826 0.01086 0.00000 0.11979 0.11987 2.55813 D6 -0.88501 0.01054 0.00000 0.12910 0.12928 -0.75573 D7 -2.97295 -0.00093 0.00000 -0.02103 -0.02149 -2.99444 D8 1.24518 0.00047 0.00000 -0.00970 -0.01021 1.23497 D9 -0.64987 -0.00267 0.00000 -0.06296 -0.06243 -0.71229 D10 -0.89567 0.00046 0.00000 0.01437 0.01400 -0.88167 D11 -2.96072 0.00185 0.00000 0.02570 0.02528 -2.93545 D12 1.42741 -0.00128 0.00000 -0.02756 -0.02694 1.40047 D13 1.35978 -0.00259 0.00000 -0.04725 -0.04711 1.31268 D14 -0.70527 -0.00120 0.00000 -0.03591 -0.03582 -0.74110 D15 -2.60032 -0.00434 0.00000 -0.08917 -0.08804 -2.68836 D16 -2.96450 0.00048 0.00000 -0.00447 -0.00407 -2.96857 D17 -0.01535 -0.00022 0.00000 -0.00179 -0.00079 -0.01614 D18 -0.00030 0.00023 0.00000 0.00464 0.00512 0.00482 D19 2.94886 -0.00047 0.00000 0.00733 0.00840 2.95726 D20 1.19674 -0.01281 0.00000 -0.21418 -0.21130 0.98544 D21 -0.87889 0.00125 0.00000 0.04351 0.04110 -0.83779 D22 -2.53604 -0.00377 0.00000 -0.06577 -0.06706 -2.60310 D23 -2.14027 -0.01357 0.00000 -0.21165 -0.20818 -2.34845 D24 2.06728 0.00049 0.00000 0.04604 0.04422 2.11150 D25 0.41013 -0.00453 0.00000 -0.06324 -0.06394 0.34619 D26 2.69893 -0.00343 0.00000 -0.04467 -0.04380 2.65514 D27 0.59095 -0.00130 0.00000 -0.02478 -0.02385 0.56710 D28 -1.63291 -0.00127 0.00000 -0.01053 -0.00948 -1.64239 D29 0.23186 0.00483 0.00000 0.11252 0.10939 0.34125 D30 -1.87613 0.00696 0.00000 0.13241 0.12934 -1.74679 D31 2.18321 0.00699 0.00000 0.14666 0.14370 2.32691 D32 -1.62581 0.00047 0.00000 0.02581 0.02753 -1.59828 D33 2.54939 0.00261 0.00000 0.04570 0.04748 2.59687 D34 0.32553 0.00264 0.00000 0.05995 0.06185 0.38738 D35 0.16714 0.00077 0.00000 0.00548 0.00491 0.17206 D36 1.66942 -0.00175 0.00000 0.03267 0.03239 1.70181 D37 -1.92862 0.00627 0.00000 0.09888 0.09879 -1.82983 D38 -1.50951 0.00322 0.00000 -0.00185 -0.00219 -1.51169 D39 -0.00722 0.00070 0.00000 0.02534 0.02529 0.01806 D40 2.67792 0.00871 0.00000 0.09155 0.09169 2.76961 D41 2.05739 -0.00413 0.00000 -0.06266 -0.06295 1.99444 D42 -2.72352 -0.00665 0.00000 -0.03547 -0.03547 -2.75899 D43 -0.03837 0.00137 0.00000 0.03074 0.03093 -0.00745 Item Value Threshold Converged? Maximum Force 0.013570 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 0.277427 0.001800 NO RMS Displacement 0.060746 0.001200 NO Predicted change in Energy=-1.661013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300991 -1.601710 -0.421151 2 1 0 0.685799 -2.626069 -0.558865 3 6 0 0.313783 -1.072003 0.827983 4 1 0 0.510904 -1.751313 1.679271 5 6 0 0.292046 0.307110 1.145671 6 1 0 0.480359 0.543932 2.211752 7 6 0 0.272172 1.354825 0.277421 8 1 0 -0.425958 1.597023 -0.525999 9 6 0 1.920977 0.854544 -1.213858 10 1 0 1.318674 1.449926 -1.920252 11 6 0 2.046812 -0.474295 -1.406227 12 1 0 1.562404 -0.952907 -2.275462 13 1 0 -0.334139 -1.263291 -1.247210 14 1 0 2.615168 1.456375 -0.614766 15 1 0 2.857664 -1.083272 -0.989346 16 1 0 0.776978 2.269038 0.652836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102884 0.000000 3 C 1.356868 2.115861 0.000000 4 H 2.116180 2.409365 1.106801 0.000000 5 C 2.469535 3.415263 1.415397 2.137693 0.000000 6 H 3.401196 4.215143 2.133966 2.356400 1.108186 7 C 3.038080 4.088762 2.488843 3.416177 1.360867 8 H 3.281972 4.367103 3.082886 4.117314 2.230221 9 C 3.047281 3.750913 3.234775 4.141134 2.918986 10 H 3.549009 4.343690 3.862995 4.884362 3.429268 11 C 2.299855 2.683377 2.890042 3.675607 3.194054 12 H 2.334647 2.552374 3.347329 4.169295 3.860777 13 H 1.095578 1.836098 2.182389 3.084891 2.929871 14 H 3.839894 4.515743 3.710875 4.469876 3.133185 15 H 2.669869 2.698617 3.126363 3.615948 3.615779 16 H 4.045084 5.043670 3.377541 4.157835 2.080195 6 7 8 9 10 6 H 0.000000 7 C 2.107729 0.000000 8 H 3.070128 1.091572 0.000000 9 C 3.729164 2.278761 2.555881 0.000000 10 H 4.312431 2.435976 2.238151 1.102833 0.000000 11 C 4.071896 3.054456 3.343614 1.348574 2.120621 12 H 4.852467 3.675260 3.676458 2.126607 2.441144 13 H 3.986713 3.089764 2.951266 3.093846 3.247510 14 H 3.657754 2.509171 3.045670 1.096819 1.839900 15 H 4.306554 3.772769 4.263901 2.164006 3.106794 16 H 2.343970 1.109753 1.813370 2.606544 2.754118 11 12 13 14 15 11 C 0.000000 12 H 1.104215 0.000000 13 H 2.513310 2.179567 0.000000 14 H 2.162620 3.109801 4.061401 0.000000 15 H 1.096414 1.829969 3.207259 2.578551 0.000000 16 H 3.657608 4.424111 4.161983 2.376169 4.273641 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 0.510535 -1.491078 0.452710 2 1 0 0.417916 -2.535366 0.110309 3 6 0 1.350083 -0.665029 -0.221006 4 1 0 2.055138 -1.117027 -0.944611 5 6 0 1.287535 0.748880 -0.238277 6 1 0 1.950668 1.236788 -0.980083 7 6 0 0.379667 1.543558 0.391183 8 1 0 0.106690 1.610819 1.445928 9 6 0 -1.625924 0.599983 -0.137987 10 1 0 -1.961996 1.028104 0.821185 11 6 0 -1.538562 -0.739081 -0.271882 12 1 0 -1.819210 -1.395902 0.570207 13 1 0 0.160673 -1.339759 1.479837 14 1 0 -1.706589 1.297074 -0.980941 15 1 0 -1.546178 -1.263965 -1.234463 16 1 0 0.162878 2.495836 -0.135811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1822114 3.5096994 2.1770498 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6224061450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999139 -0.001209 0.010636 0.040072 Ang= -4.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.123361458491 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0058 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 -0.012529050 -0.013362436 0.009481101 2 1 -0.002216090 -0.000464446 -0.000647528 3 6 -0.004061839 0.000195568 -0.002846241 4 1 0.005240114 0.001174142 -0.000274661 5 6 -0.003524480 0.000551733 -0.005526687 6 1 0.007551778 -0.001076478 -0.000987166 7 6 -0.005548315 0.013763206 0.023849811 8 1 0.005706121 -0.015096260 -0.010145830 9 6 0.008533087 0.000777804 -0.013784720 10 1 -0.002411242 -0.000003022 0.002893527 11 6 0.009743271 0.003452134 -0.016914817 12 1 -0.001127986 0.000078111 0.001519591 13 1 0.006502064 0.009908671 -0.001394940 14 1 -0.002107651 -0.003119677 0.006012740 15 1 -0.004161883 0.000302105 0.008977201 16 1 -0.005587901 0.002918844 -0.000211381 ------------------------------------------------------------------- Cartesian Forces: Max 0.023849811 RMS 0.007560954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009675748 RMS 0.002888300 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08197 0.00014 0.00133 0.00470 0.00520 Eigenvalues --- 0.01176 0.01421 0.01641 0.01751 0.01847 Eigenvalues --- 0.02090 0.02321 0.03116 0.03288 0.03484 Eigenvalues --- 0.04061 0.04363 0.04632 0.05038 0.05806 Eigenvalues --- 0.06597 0.07362 0.08218 0.09557 0.10864 Eigenvalues --- 0.11615 0.11790 0.13940 0.33794 0.34043 Eigenvalues --- 0.34143 0.34267 0.34777 0.35225 0.38088 Eigenvalues --- 0.38579 0.38666 0.38970 0.44504 0.75738 Eigenvalues --- 0.76379 0.84996 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D20 D5 1 0.62617 0.49265 -0.23971 -0.21671 0.15640 D42 D24 D6 D36 D40 1 -0.14398 -0.13113 0.12974 -0.12460 0.12273 RFO step: Lambda0=3.821366800D-03 Lambda=-1.36405232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.05413879 RMS(Int)= 0.00226623 Iteration 2 RMS(Cart)= 0.00203616 RMS(Int)= 0.00080697 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00080696 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08415 -0.00026 0.00000 -0.00389 -0.00389 2.08026 R2 2.56411 -0.00224 0.00000 0.01000 0.01005 2.57416 R3 4.34610 0.00731 0.00000 -0.18323 -0.18324 4.16286 R4 2.07034 0.00034 0.00000 0.00413 0.00413 2.07447 R5 2.09155 0.00000 0.00000 -0.00194 -0.00194 2.08961 R6 2.67471 -0.00055 0.00000 -0.01830 -0.01818 2.65653 R7 2.09417 0.00010 0.00000 -0.00141 -0.00141 2.09275 R8 2.57167 -0.00441 0.00000 0.00866 0.00876 2.58042 R9 2.06277 0.00047 0.00000 0.00575 0.00575 2.06852 R10 4.30623 0.00725 0.00000 -0.08413 -0.08421 4.22203 R11 2.09713 -0.00021 0.00000 -0.00966 -0.00966 2.08747 R12 2.08405 -0.00054 0.00000 0.00054 0.00054 2.08459 R13 2.54844 -0.00046 0.00000 0.01966 0.01953 2.56797 R14 2.07269 0.00024 0.00000 -0.00084 -0.00084 2.07184 R15 2.08666 -0.00074 0.00000 0.00128 0.00128 2.08795 R16 2.07192 0.00017 0.00000 -0.00091 -0.00091 2.07101 A1 2.06492 0.00037 0.00000 0.01123 0.01042 2.07534 A2 1.70820 0.00014 0.00000 0.01754 0.01676 1.72496 A3 1.97689 0.00159 0.00000 0.02237 0.02246 1.99935 A4 1.76785 0.00029 0.00000 0.03790 0.03730 1.80516 A5 2.18830 -0.00047 0.00000 -0.03074 -0.03003 2.15828 A6 1.53648 -0.00470 0.00000 -0.06559 -0.06515 1.47133 A7 2.06025 0.00003 0.00000 0.00527 0.00489 2.06515 A8 2.19798 0.00058 0.00000 -0.01659 -0.01605 2.18193 A9 2.01321 -0.00060 0.00000 0.01358 0.01333 2.02654 A10 2.00594 -0.00023 0.00000 0.00989 0.00951 2.01545 A11 2.22329 -0.00015 0.00000 -0.01263 -0.01204 2.21125 A12 2.03949 0.00037 0.00000 0.00547 0.00519 2.04468 A13 2.27806 -0.00265 0.00000 -0.07130 -0.07279 2.20527 A14 1.81104 0.00066 0.00000 0.00523 0.00383 1.81488 A15 1.99518 0.00195 0.00000 0.03673 0.03611 2.03129 A16 1.60060 -0.00596 0.00000 -0.07026 -0.07379 1.52681 A17 1.93599 0.00239 0.00000 0.04492 0.04660 1.98258 A18 1.64397 0.00200 0.00000 0.05768 0.05647 1.70044 A19 1.47615 -0.00021 0.00000 0.05232 0.05225 1.52840 A20 1.95756 -0.00043 0.00000 0.00738 0.00781 1.96537 A21 1.55083 -0.00293 0.00000 -0.05063 -0.05070 1.50013 A22 2.08467 -0.00077 0.00000 -0.02323 -0.02374 2.06093 A23 1.98154 0.00091 0.00000 0.02313 0.02399 2.00553 A24 2.16462 0.00115 0.00000 -0.00011 -0.00045 2.16416 A25 1.92955 -0.00176 0.00000 -0.00331 -0.00333 1.92622 A26 1.36094 0.00044 0.00000 0.09534 0.09575 1.45669 A27 1.69739 -0.00236 0.00000 -0.06940 -0.07084 1.62656 A28 2.09261 -0.00058 0.00000 -0.01877 -0.01985 2.07276 A29 2.16768 0.00083 0.00000 -0.01136 -0.01291 2.15477 A30 1.96384 0.00124 0.00000 0.02903 0.03149 1.99533 D1 -0.21499 0.00162 0.00000 0.02325 0.02350 -0.19149 D2 2.75434 0.00162 0.00000 0.04124 0.04145 2.79579 D3 -2.05523 0.00115 0.00000 -0.02490 -0.02454 -2.07976 D4 0.91410 0.00114 0.00000 -0.00692 -0.00659 0.90751 D5 2.55813 0.00697 0.00000 0.03803 0.03816 2.59629 D6 -0.75573 0.00696 0.00000 0.05601 0.05611 -0.69962 D7 -2.99444 -0.00086 0.00000 -0.02215 -0.02244 -3.01688 D8 1.23497 -0.00046 0.00000 -0.03195 -0.03335 1.20163 D9 -0.71229 -0.00218 0.00000 -0.07909 -0.07806 -0.79035 D10 -0.88167 -0.00035 0.00000 0.00596 0.00609 -0.87558 D11 -2.93545 0.00006 0.00000 -0.00384 -0.00481 -2.94026 D12 1.40047 -0.00166 0.00000 -0.05099 -0.04952 1.35095 D13 1.31268 -0.00184 0.00000 -0.03622 -0.03648 1.27620 D14 -0.74110 -0.00143 0.00000 -0.04602 -0.04738 -0.78848 D15 -2.68836 -0.00315 0.00000 -0.09316 -0.09209 -2.78045 D16 -2.96857 -0.00007 0.00000 -0.00918 -0.00890 -2.97747 D17 -0.01614 -0.00012 0.00000 0.00947 0.00997 -0.00616 D18 0.00482 -0.00002 0.00000 0.00775 0.00804 0.01286 D19 2.95726 -0.00007 0.00000 0.02640 0.02691 2.98417 D20 0.98544 -0.00957 0.00000 -0.10710 -0.10581 0.87964 D21 -0.83779 -0.00061 0.00000 0.01995 0.01926 -0.81853 D22 -2.60310 -0.00391 0.00000 -0.06140 -0.06198 -2.66508 D23 -2.34845 -0.00968 0.00000 -0.08778 -0.08629 -2.43475 D24 2.11150 -0.00072 0.00000 0.03927 0.03877 2.15027 D25 0.34619 -0.00402 0.00000 -0.04208 -0.04247 0.30372 D26 2.65514 -0.00120 0.00000 0.00348 0.00400 2.65914 D27 0.56710 -0.00022 0.00000 0.00613 0.00603 0.57313 D28 -1.64239 0.00006 0.00000 0.02913 0.02877 -1.61362 D29 0.34125 0.00359 0.00000 0.10321 0.10298 0.44423 D30 -1.74679 0.00456 0.00000 0.10585 0.10501 -1.64178 D31 2.32691 0.00484 0.00000 0.12886 0.12775 2.45466 D32 -1.59828 0.00160 0.00000 0.06094 0.06206 -1.53621 D33 2.59687 0.00258 0.00000 0.06358 0.06409 2.66096 D34 0.38738 0.00286 0.00000 0.08659 0.08683 0.47422 D35 0.17206 0.00035 0.00000 -0.00776 -0.00805 0.16400 D36 1.70181 -0.00031 0.00000 0.09875 0.09823 1.80004 D37 -1.82983 0.00470 0.00000 0.10137 0.10093 -1.72890 D38 -1.51169 0.00124 0.00000 -0.06628 -0.06608 -1.57777 D39 0.01806 0.00058 0.00000 0.04023 0.04020 0.05827 D40 2.76961 0.00559 0.00000 0.04285 0.04291 2.81252 D41 1.99444 -0.00325 0.00000 -0.07000 -0.06991 1.92453 D42 -2.75899 -0.00391 0.00000 0.03651 0.03637 -2.72262 D43 -0.00745 0.00110 0.00000 0.03914 0.03907 0.03162 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.002888 0.000300 NO Maximum Displacement 0.228279 0.001800 NO RMS Displacement 0.054353 0.001200 NO Predicted change in Energy=-5.663188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341877 -1.564988 -0.426601 2 1 0 0.686762 -2.597778 -0.588501 3 6 0 0.345857 -1.060121 0.838566 4 1 0 0.518065 -1.755912 1.680561 5 6 0 0.322959 0.307941 1.161202 6 1 0 0.493281 0.548529 2.228688 7 6 0 0.300015 1.353176 0.282824 8 1 0 -0.385662 1.476223 -0.561502 9 6 0 1.885147 0.841901 -1.206338 10 1 0 1.316131 1.432016 -1.944483 11 6 0 1.999400 -0.496979 -1.408790 12 1 0 1.569386 -0.934277 -2.327838 13 1 0 -0.263453 -1.152705 -1.244332 14 1 0 2.561383 1.425725 -0.570816 15 1 0 2.764748 -1.117506 -0.928941 16 1 0 0.738740 2.302666 0.638099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100824 0.000000 3 C 1.362187 2.125353 0.000000 4 H 2.123117 2.426075 1.105774 0.000000 5 C 2.455471 3.411307 1.405778 2.137122 0.000000 6 H 3.397122 4.227675 2.131180 2.368862 1.107438 7 C 3.003451 4.064335 2.476884 3.415793 1.365500 8 H 3.129932 4.212874 2.988034 4.036120 2.198803 9 C 2.963577 3.694488 3.188845 4.117248 2.886311 10 H 3.497881 4.298143 3.859734 4.892928 3.448944 11 C 2.202889 2.609454 2.846392 3.650117 3.172256 12 H 2.349314 2.563504 3.396907 4.224644 3.907696 13 H 1.097764 1.849664 2.172163 3.087009 2.874710 14 H 3.727113 4.438817 3.615846 4.400757 3.043003 15 H 2.514536 2.573933 2.996399 3.502091 3.516095 16 H 4.031109 5.051891 3.391590 4.196127 2.103673 6 7 8 9 10 6 H 0.000000 7 C 2.114520 0.000000 8 H 3.068927 1.094614 0.000000 9 C 3.717897 2.234200 2.444331 0.000000 10 H 4.344306 2.449410 2.193329 1.103120 0.000000 11 C 4.073417 3.028621 3.209352 1.358911 2.115382 12 H 4.911074 3.695850 3.571088 2.124213 2.410486 13 H 3.940648 2.988167 2.718906 2.931958 3.109032 14 H 3.589393 2.418213 2.947492 1.096372 1.854091 15 H 4.231531 3.694260 4.097258 2.165623 3.103204 16 H 2.380593 1.104641 1.840199 2.617256 2.785883 11 12 13 14 15 11 C 0.000000 12 H 1.104894 0.000000 13 H 2.361678 2.140326 0.000000 14 H 2.171363 3.104963 3.883506 0.000000 15 H 1.095932 1.849156 3.044784 2.576360 0.000000 16 H 3.690126 4.468172 4.060483 2.356380 4.272926 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 0.289351 -1.504160 0.447954 2 1 0 0.092251 -2.544870 0.148143 3 6 0 1.260891 -0.804470 -0.201737 4 1 0 1.941014 -1.355117 -0.877723 5 6 0 1.367765 0.597066 -0.223768 6 1 0 2.117144 1.006635 -0.928824 7 6 0 0.530804 1.488876 0.383489 8 1 0 0.207411 1.466916 1.429010 9 6 0 -1.512770 0.768384 -0.160890 10 1 0 -1.872588 1.225946 0.776149 11 6 0 -1.575930 -0.584011 -0.277839 12 1 0 -2.033870 -1.167615 0.540994 13 1 0 -0.093217 -1.235292 1.441150 14 1 0 -1.443165 1.454813 -1.012949 15 1 0 -1.533832 -1.110068 -1.238339 16 1 0 0.458188 2.488544 -0.080864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2716918 3.6176364 2.2309369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4393945236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998327 0.001777 0.011263 0.056682 Ang= 6.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119164023355 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0056 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 -0.012046214 -0.008759178 0.004846328 2 1 -0.002450234 -0.000793968 -0.000801749 3 6 -0.003634984 -0.002803276 -0.001082638 4 1 0.004406443 0.000810539 -0.000046594 5 6 -0.001191907 0.004547478 0.000296882 6 1 0.006175928 -0.000719860 -0.000532456 7 6 -0.007798661 0.005870381 0.013203899 8 1 0.005086938 -0.008814808 -0.005784493 9 6 0.006128384 -0.001353612 -0.010708625 10 1 -0.000177427 0.001698455 0.002555655 11 6 0.010181099 0.006427750 -0.011550939 12 1 0.000831319 -0.001048519 0.001517949 13 1 0.002247746 0.004984426 0.000251798 14 1 -0.000770755 -0.002676743 0.003526896 15 1 -0.002004974 0.000300087 0.004891178 16 1 -0.004982700 0.002330848 -0.000583091 ------------------------------------------------------------------- Cartesian Forces: Max 0.013203899 RMS 0.005239085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011135106 RMS 0.002262564 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06866 -0.00001 0.00065 0.00372 0.00510 Eigenvalues --- 0.01169 0.01389 0.01629 0.01762 0.01846 Eigenvalues --- 0.02080 0.02636 0.03173 0.03404 0.03627 Eigenvalues --- 0.04063 0.04518 0.04621 0.05036 0.05872 Eigenvalues --- 0.06586 0.07340 0.08157 0.09440 0.10655 Eigenvalues --- 0.11638 0.11815 0.13938 0.33798 0.34039 Eigenvalues --- 0.34138 0.34266 0.34771 0.35223 0.38088 Eigenvalues --- 0.38579 0.38664 0.38967 0.44510 0.75732 Eigenvalues --- 0.76262 0.84991 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D20 D5 1 0.54704 0.49137 -0.28424 -0.27061 0.18440 D6 D40 D42 D24 D21 1 0.16512 0.15256 -0.13402 -0.11651 -0.10288 RFO step: Lambda0=5.309021641D-03 Lambda=-5.91269557D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04319246 RMS(Int)= 0.00457616 Iteration 2 RMS(Cart)= 0.00658387 RMS(Int)= 0.00053875 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00053873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08026 0.00010 0.00000 0.00114 0.00114 2.08139 R2 2.57416 0.00028 0.00000 0.01544 0.01505 2.58921 R3 4.16286 0.01114 0.00000 -0.04909 -0.04904 4.11382 R4 2.07447 0.00044 0.00000 0.00355 0.00355 2.07802 R5 2.08961 0.00014 0.00000 -0.00151 -0.00151 2.08810 R6 2.65653 0.00229 0.00000 -0.00641 -0.00657 2.64997 R7 2.09275 0.00028 0.00000 -0.00407 -0.00407 2.08868 R8 2.58042 -0.00235 0.00000 0.01517 0.01537 2.59579 R9 2.06852 0.00028 0.00000 0.00391 0.00391 2.07243 R10 4.22203 0.00727 0.00000 -0.24249 -0.24239 3.97964 R11 2.08747 -0.00016 0.00000 0.00366 0.00366 2.09113 R12 2.08459 -0.00071 0.00000 0.00171 0.00171 2.08631 R13 2.56797 -0.00109 0.00000 0.01820 0.01831 2.58629 R14 2.07184 0.00014 0.00000 0.00319 0.00319 2.07504 R15 2.08795 -0.00117 0.00000 -0.00098 -0.00098 2.08697 R16 2.07101 0.00057 0.00000 0.00236 0.00236 2.07337 A1 2.07534 0.00009 0.00000 0.00238 0.00224 2.07757 A2 1.72496 0.00056 0.00000 0.01939 0.01954 1.74449 A3 1.99935 0.00065 0.00000 0.00404 0.00293 2.00228 A4 1.80516 -0.00161 0.00000 -0.01611 -0.01612 1.78903 A5 2.15828 -0.00025 0.00000 -0.02342 -0.02364 2.13464 A6 1.47133 -0.00026 0.00000 0.04860 0.04867 1.52000 A7 2.06515 -0.00002 0.00000 0.00640 0.00636 2.07150 A8 2.18193 0.00067 0.00000 -0.01558 -0.01571 2.16622 A9 2.02654 -0.00067 0.00000 0.01193 0.01190 2.03844 A10 2.01545 0.00027 0.00000 0.01796 0.01760 2.03304 A11 2.21125 -0.00088 0.00000 -0.02887 -0.02840 2.18286 A12 2.04468 0.00057 0.00000 0.01413 0.01382 2.05851 A13 2.20527 -0.00047 0.00000 -0.00777 -0.00727 2.19800 A14 1.81488 0.00028 0.00000 0.03220 0.03206 1.84694 A15 2.03129 0.00045 0.00000 -0.01496 -0.01763 2.01366 A16 1.52681 -0.00366 0.00000 -0.05574 -0.05561 1.47120 A17 1.98258 0.00102 0.00000 0.00654 0.00759 1.99017 A18 1.70044 0.00086 0.00000 0.07106 0.07109 1.77154 A19 1.52840 -0.00037 0.00000 0.05781 0.05749 1.58589 A20 1.96537 -0.00011 0.00000 0.02583 0.02588 1.99125 A21 1.50013 -0.00151 0.00000 -0.02332 -0.02335 1.47678 A22 2.06093 0.00019 0.00000 -0.00029 -0.00251 2.05842 A23 2.00553 0.00012 0.00000 -0.00135 -0.00143 2.00410 A24 2.16416 0.00038 0.00000 -0.01838 -0.01813 2.14603 A25 1.92622 -0.00124 0.00000 -0.02292 -0.02315 1.90307 A26 1.45669 0.00020 0.00000 0.07909 0.07886 1.53556 A27 1.62656 -0.00096 0.00000 -0.00968 -0.00997 1.61659 A28 2.07276 0.00009 0.00000 -0.00064 -0.00056 2.07220 A29 2.15477 0.00044 0.00000 -0.01599 -0.01655 2.13822 A30 1.99533 0.00025 0.00000 0.00313 0.00273 1.99806 D1 -0.19149 0.00165 0.00000 0.00848 0.00845 -0.18303 D2 2.79579 0.00149 0.00000 0.03162 0.03144 2.82723 D3 -2.07976 0.00199 0.00000 -0.00561 -0.00569 -2.08546 D4 0.90751 0.00182 0.00000 0.01753 0.01730 0.92481 D5 2.59629 0.00347 0.00000 -0.04835 -0.04814 2.54816 D6 -0.69962 0.00330 0.00000 -0.02521 -0.02515 -0.72476 D7 -3.01688 -0.00092 0.00000 -0.02339 -0.02328 -3.04016 D8 1.20163 -0.00100 0.00000 -0.04957 -0.04910 1.15253 D9 -0.79035 -0.00136 0.00000 -0.05448 -0.05417 -0.84452 D10 -0.87558 -0.00115 0.00000 -0.01882 -0.01899 -0.89457 D11 -2.94026 -0.00123 0.00000 -0.04500 -0.04481 -2.98507 D12 1.35095 -0.00159 0.00000 -0.04991 -0.04988 1.30107 D13 1.27620 -0.00153 0.00000 -0.03282 -0.03328 1.24293 D14 -0.78848 -0.00161 0.00000 -0.05900 -0.05910 -0.84757 D15 -2.78045 -0.00196 0.00000 -0.06390 -0.06416 -2.84462 D16 -2.97747 -0.00032 0.00000 -0.06109 -0.06086 -3.03833 D17 -0.00616 -0.00052 0.00000 -0.03611 -0.03602 -0.04219 D18 0.01286 -0.00044 0.00000 -0.03878 -0.03866 -0.02579 D19 2.98417 -0.00063 0.00000 -0.01380 -0.01381 2.97036 D20 0.87964 -0.00656 0.00000 -0.04880 -0.04864 0.83100 D21 -0.81853 -0.00190 0.00000 0.00081 0.00089 -0.81764 D22 -2.66508 -0.00326 0.00000 -0.09633 -0.09568 -2.76076 D23 -2.43475 -0.00678 0.00000 -0.02321 -0.02322 -2.45797 D24 2.15027 -0.00212 0.00000 0.02639 0.02630 2.17657 D25 0.30372 -0.00348 0.00000 -0.07074 -0.07027 0.23346 D26 2.65914 0.00121 0.00000 0.04884 0.04894 2.70808 D27 0.57313 0.00119 0.00000 0.01805 0.01726 0.59039 D28 -1.61362 0.00149 0.00000 0.04367 0.04314 -1.57048 D29 0.44423 0.00268 0.00000 0.06818 0.06852 0.51276 D30 -1.64178 0.00266 0.00000 0.03739 0.03684 -1.60493 D31 2.45466 0.00296 0.00000 0.06301 0.06273 2.51739 D32 -1.53621 0.00209 0.00000 0.06782 0.06963 -1.46658 D33 2.66096 0.00207 0.00000 0.03704 0.03796 2.69892 D34 0.47422 0.00237 0.00000 0.06266 0.06384 0.53805 D35 0.16400 0.00041 0.00000 0.00376 0.00441 0.16842 D36 1.80004 -0.00002 0.00000 0.08615 0.08634 1.88638 D37 -1.72890 0.00245 0.00000 0.04537 0.04548 -1.68342 D38 -1.57777 0.00084 0.00000 -0.08390 -0.08332 -1.66109 D39 0.05827 0.00041 0.00000 -0.00150 -0.00139 0.05688 D40 2.81252 0.00288 0.00000 -0.04228 -0.04226 2.77026 D41 1.92453 -0.00147 0.00000 -0.01756 -0.01718 1.90735 D42 -2.72262 -0.00190 0.00000 0.06484 0.06476 -2.65787 D43 0.03162 0.00057 0.00000 0.02406 0.02389 0.05551 Item Value Threshold Converged? Maximum Force 0.011135 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.149280 0.001800 NO RMS Displacement 0.046731 0.001200 NO Predicted change in Energy=-6.766325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335405 -1.554108 -0.430736 2 1 0 0.647739 -2.594635 -0.612093 3 6 0 0.378417 -1.059861 0.846440 4 1 0 0.555104 -1.761915 1.681225 5 6 0 0.362950 0.306390 1.161990 6 1 0 0.504037 0.568034 2.226549 7 6 0 0.350621 1.328294 0.244149 8 1 0 -0.306666 1.399633 -0.630838 9 6 0 1.833463 0.846512 -1.171485 10 1 0 1.321253 1.452596 -1.939063 11 6 0 1.971572 -0.495605 -1.401096 12 1 0 1.617352 -0.908968 -2.361987 13 1 0 -0.322611 -1.130203 -1.203088 14 1 0 2.502874 1.411251 -0.509141 15 1 0 2.731817 -1.105008 -0.896652 16 1 0 0.711309 2.305504 0.617625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101426 0.000000 3 C 1.370149 2.134334 0.000000 4 H 2.133502 2.441579 1.104972 0.000000 5 C 2.449283 3.412392 1.402302 2.141124 0.000000 6 H 3.404862 4.252177 2.137878 2.393459 1.105282 7 C 2.960395 4.026264 2.463090 3.414146 1.373635 8 H 3.029337 4.106753 2.949712 4.010445 2.204042 9 C 2.925041 3.682439 3.134237 4.071369 2.810561 10 H 3.505313 4.312140 3.867869 4.901689 3.442190 11 C 2.176941 2.604033 2.812107 3.620860 3.130539 12 H 2.406101 2.616057 3.442634 4.266550 3.933069 13 H 1.099640 1.853488 2.167246 3.080375 2.850857 14 H 3.673884 4.415796 3.529492 4.319779 2.931327 15 H 2.482248 2.577469 2.928975 3.437303 3.441160 16 H 4.017085 5.052485 3.389521 4.207082 2.100987 6 7 8 9 10 6 H 0.000000 7 C 2.128718 0.000000 8 H 3.084389 1.096685 0.000000 9 C 3.659448 2.105933 2.275609 0.000000 10 H 4.336199 2.392487 2.089110 1.104026 0.000000 11 C 4.055219 2.942944 3.061960 1.368603 2.123161 12 H 4.947288 3.660859 3.468193 2.132067 2.417338 13 H 3.915324 2.931201 2.593799 2.925245 3.148777 14 H 3.491470 2.281780 2.812198 1.098062 1.855429 15 H 4.185266 3.590609 3.946677 2.165872 3.101234 16 H 2.377057 1.106580 1.848116 2.566866 2.763356 11 12 13 14 15 11 C 0.000000 12 H 1.104378 0.000000 13 H 2.388556 2.270561 0.000000 14 H 2.171167 3.098484 3.863148 0.000000 15 H 1.097181 1.851396 3.069864 2.556196 0.000000 16 H 3.675556 4.475693 4.023440 2.297606 4.243474 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 0.416755 -1.464708 0.455128 2 1 0 0.327729 -2.527258 0.179084 3 6 0 1.324598 -0.679704 -0.205854 4 1 0 2.061419 -1.165704 -0.870581 5 6 0 1.291637 0.722170 -0.216535 6 1 0 2.024377 1.227468 -0.871831 7 6 0 0.328864 1.493609 0.387472 8 1 0 -0.043915 1.372474 1.411718 9 6 0 -1.517216 0.641477 -0.160993 10 1 0 -1.997493 1.060611 0.740414 11 6 0 -1.485758 -0.720036 -0.296523 12 1 0 -1.986145 -1.341220 0.467279 13 1 0 0.050959 -1.219089 1.462637 14 1 0 -1.462658 1.328336 -1.015972 15 1 0 -1.352550 -1.213061 -1.267599 16 1 0 0.225002 2.520593 -0.011321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3334771 3.7443583 2.2975336 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 141.1695446632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998856 -0.003590 0.007788 -0.047036 Ang= -5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119883231915 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0056 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 -0.002282478 -0.003070265 -0.005567374 2 1 -0.001948112 0.000362675 -0.000605054 3 6 -0.002914926 0.006701919 0.005616504 4 1 0.003813159 0.000687228 -0.000379932 5 6 -0.002751986 -0.010064645 0.000690822 6 1 0.004871524 -0.000337449 -0.000416205 7 6 -0.005840135 0.007848445 0.005576314 8 1 -0.002317202 -0.006001036 0.000169880 9 6 0.005458766 0.007160145 -0.003374813 10 1 0.001710213 0.001141170 0.000334227 11 6 0.000424779 -0.006748252 -0.004193790 12 1 -0.000328264 -0.001126908 0.002346526 13 1 0.003009879 0.003659374 -0.000136766 14 1 0.004056752 -0.002187826 -0.000069370 15 1 -0.001272945 0.000576653 0.003064747 16 1 -0.003689024 0.001398772 -0.003055715 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064645 RMS 0.003814905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010063225 RMS 0.002240310 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07574 -0.01517 0.00018 0.00510 0.01136 Eigenvalues --- 0.01300 0.01435 0.01760 0.01837 0.01999 Eigenvalues --- 0.02629 0.02998 0.03240 0.03411 0.04028 Eigenvalues --- 0.04342 0.04641 0.05021 0.05157 0.06564 Eigenvalues --- 0.06626 0.07395 0.08206 0.09518 0.10804 Eigenvalues --- 0.11699 0.11857 0.13944 0.33798 0.34048 Eigenvalues --- 0.34149 0.34273 0.34774 0.35222 0.38102 Eigenvalues --- 0.38581 0.38692 0.38971 0.44859 0.75832 Eigenvalues --- 0.76202 0.85120 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D20 D5 1 -0.58577 -0.50197 0.27343 0.25291 -0.17487 D42 D40 D6 A16 D36 1 0.16076 -0.16064 -0.15442 0.11364 0.10874 RFO step: Lambda0=4.614665886D-04 Lambda=-2.14899916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.08208322 RMS(Int)= 0.00388676 Iteration 2 RMS(Cart)= 0.00417930 RMS(Int)= 0.00100807 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00100801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08139 -0.00080 0.00000 -0.00305 -0.00305 2.07835 R2 2.58921 0.00376 0.00000 0.01057 0.01052 2.59973 R3 4.11382 -0.00195 0.00000 -0.18267 -0.18239 3.93143 R4 2.07802 -0.00029 0.00000 0.00164 0.00164 2.07966 R5 2.08810 -0.00011 0.00000 -0.00314 -0.00314 2.08495 R6 2.64997 -0.00699 0.00000 -0.03352 -0.03405 2.61592 R7 2.08868 0.00014 0.00000 -0.00200 -0.00200 2.08668 R8 2.59579 0.00383 0.00000 0.01282 0.01230 2.60810 R9 2.07243 0.00086 0.00000 0.00853 0.00853 2.08097 R10 3.97964 0.01006 0.00000 0.03503 0.03511 4.01475 R11 2.09113 -0.00100 0.00000 -0.00981 -0.00981 2.08132 R12 2.08631 -0.00040 0.00000 -0.00064 -0.00064 2.08567 R13 2.58629 0.00579 0.00000 0.02930 0.02985 2.61614 R14 2.07504 0.00131 0.00000 0.00786 0.00786 2.08290 R15 2.08697 -0.00151 0.00000 -0.00253 -0.00253 2.08444 R16 2.07337 0.00021 0.00000 0.00200 0.00200 2.07537 A1 2.07757 -0.00025 0.00000 -0.00353 -0.00359 2.07399 A2 1.74449 -0.00053 0.00000 0.00686 0.00791 1.75240 A3 2.00228 0.00031 0.00000 0.00149 0.00096 2.00324 A4 1.78903 -0.00087 0.00000 -0.02015 -0.02180 1.76723 A5 2.13464 0.00066 0.00000 -0.00815 -0.00775 2.12689 A6 1.52000 -0.00034 0.00000 0.04165 0.04177 1.56177 A7 2.07150 -0.00038 0.00000 0.00713 0.00779 2.07929 A8 2.16622 0.00065 0.00000 -0.02974 -0.03110 2.13512 A9 2.03844 -0.00034 0.00000 0.02195 0.02255 2.06099 A10 2.03304 -0.00050 0.00000 0.01525 0.01606 2.04911 A11 2.18286 0.00074 0.00000 -0.01851 -0.02036 2.16250 A12 2.05851 -0.00026 0.00000 0.00457 0.00550 2.06400 A13 2.19800 -0.00281 0.00000 -0.08390 -0.08376 2.11424 A14 1.84694 -0.00183 0.00000 -0.03915 -0.04019 1.80675 A15 2.01366 0.00212 0.00000 0.05556 0.05554 2.06920 A16 1.47120 0.00327 0.00000 0.09273 0.09294 1.56414 A17 1.99017 0.00033 0.00000 0.00247 0.00107 1.99124 A18 1.77154 -0.00087 0.00000 -0.00056 0.00127 1.77280 A19 1.58589 0.00212 0.00000 0.09503 0.09529 1.68118 A20 1.99125 -0.00434 0.00000 -0.07001 -0.07105 1.92021 A21 1.47678 0.00357 0.00000 0.05798 0.05776 1.53454 A22 2.05842 -0.00039 0.00000 -0.01772 -0.01626 2.04216 A23 2.00410 0.00056 0.00000 0.01485 0.00984 2.01394 A24 2.14603 -0.00052 0.00000 -0.02602 -0.02552 2.12051 A25 1.90307 0.00192 0.00000 0.04137 0.04044 1.94352 A26 1.53556 -0.00215 0.00000 0.04679 0.04727 1.58283 A27 1.61659 -0.00120 0.00000 -0.05561 -0.05521 1.56138 A28 2.07220 0.00014 0.00000 -0.01129 -0.01320 2.05900 A29 2.13822 0.00003 0.00000 -0.00358 -0.00284 2.13538 A30 1.99806 0.00034 0.00000 0.00213 0.00278 2.00084 D1 -0.18303 0.00169 0.00000 0.06333 0.06314 -0.11989 D2 2.82723 0.00101 0.00000 0.05894 0.05811 2.88534 D3 -2.08546 0.00302 0.00000 0.06984 0.06931 -2.01615 D4 0.92481 0.00234 0.00000 0.06545 0.06428 0.98909 D5 2.54816 0.00382 0.00000 0.03463 0.03501 2.58316 D6 -0.72476 0.00314 0.00000 0.03024 0.02997 -0.69479 D7 -3.04016 -0.00100 0.00000 -0.07101 -0.07031 -3.11048 D8 1.15253 -0.00064 0.00000 -0.08308 -0.08389 1.06864 D9 -0.84452 -0.00093 0.00000 -0.08781 -0.08761 -0.93213 D10 -0.89457 -0.00177 0.00000 -0.07935 -0.07890 -0.97347 D11 -2.98507 -0.00142 0.00000 -0.09142 -0.09247 -3.07754 D12 1.30107 -0.00170 0.00000 -0.09615 -0.09620 1.20488 D13 1.24293 -0.00124 0.00000 -0.07975 -0.07938 1.16355 D14 -0.84757 -0.00089 0.00000 -0.09183 -0.09295 -0.94053 D15 -2.84462 -0.00117 0.00000 -0.09656 -0.09668 -2.94129 D16 -3.03833 0.00152 0.00000 0.01814 0.01890 -3.01943 D17 -0.04219 0.00132 0.00000 0.02957 0.02982 -0.01237 D18 -0.02579 0.00084 0.00000 0.01290 0.01295 -0.01284 D19 2.97036 0.00065 0.00000 0.02433 0.02387 2.99422 D20 0.83100 -0.00115 0.00000 -0.02601 -0.02594 0.80506 D21 -0.81764 -0.00301 0.00000 -0.08690 -0.08578 -0.90342 D22 -2.76076 -0.00186 0.00000 -0.08914 -0.08793 -2.84869 D23 -2.45797 -0.00137 0.00000 -0.01366 -0.01416 -2.47212 D24 2.17657 -0.00323 0.00000 -0.07455 -0.07400 2.10258 D25 0.23346 -0.00208 0.00000 -0.07680 -0.07615 0.15731 D26 2.70808 0.00065 0.00000 0.08084 0.07843 2.78650 D27 0.59039 0.00122 0.00000 0.07059 0.07067 0.66106 D28 -1.57048 0.00090 0.00000 0.08498 0.08650 -1.48397 D29 0.51276 0.00282 0.00000 0.14576 0.14408 0.65683 D30 -1.60493 0.00339 0.00000 0.13552 0.13632 -1.46861 D31 2.51739 0.00307 0.00000 0.14990 0.15215 2.66954 D32 -1.46658 0.00188 0.00000 0.12669 0.12436 -1.34222 D33 2.69892 0.00245 0.00000 0.11644 0.11660 2.81552 D34 0.53805 0.00214 0.00000 0.13083 0.13244 0.67049 D35 0.16842 0.00031 0.00000 0.00514 0.00470 0.17312 D36 1.88638 -0.00109 0.00000 0.08234 0.08168 1.96806 D37 -1.68342 0.00040 0.00000 0.04805 0.04784 -1.63559 D38 -1.66109 0.00072 0.00000 -0.05936 -0.05946 -1.72055 D39 0.05688 -0.00068 0.00000 0.01784 0.01751 0.07439 D40 2.77026 0.00081 0.00000 -0.01644 -0.01633 2.75393 D41 1.90735 0.00153 0.00000 0.01556 0.01553 1.92288 D42 -2.65787 0.00014 0.00000 0.09276 0.09250 -2.56536 D43 0.05551 0.00162 0.00000 0.05848 0.05866 0.11417 Item Value Threshold Converged? Maximum Force 0.010063 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.251762 0.001800 NO RMS Displacement 0.082713 0.001200 NO Predicted change in Energy=-9.905371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329933 -1.495969 -0.460651 2 1 0 0.590110 -2.540878 -0.684399 3 6 0 0.425568 -1.051966 0.837929 4 1 0 0.648534 -1.777513 1.638654 5 6 0 0.409470 0.293401 1.163467 6 1 0 0.609738 0.564303 2.215044 7 6 0 0.311961 1.309168 0.234212 8 1 0 -0.427517 1.266407 -0.580641 9 6 0 1.851572 0.857773 -1.158408 10 1 0 1.440370 1.453482 -1.991576 11 6 0 1.934784 -0.511381 -1.345642 12 1 0 1.655998 -0.916428 -2.333019 13 1 0 -0.347891 -1.023615 -1.187668 14 1 0 2.552152 1.392041 -0.496110 15 1 0 2.625623 -1.142234 -0.770404 16 1 0 0.584228 2.331322 0.541011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099813 0.000000 3 C 1.375716 2.135747 0.000000 4 H 2.141928 2.445959 1.103310 0.000000 5 C 2.417835 3.388270 1.384285 2.138139 0.000000 6 H 3.388562 4.248447 2.131358 2.412018 1.104223 7 C 2.889974 3.967879 2.439740 3.407834 1.380146 8 H 2.866853 3.942302 2.848674 3.917729 2.165455 9 C 2.888312 3.656063 3.109010 4.026858 2.790927 10 H 3.503722 4.287956 3.913207 4.923911 3.516083 11 C 2.080425 2.522746 2.708864 3.487628 3.044648 12 H 2.366449 2.548118 3.404003 4.186961 3.904220 13 H 1.100508 1.853432 2.168429 3.090198 2.799279 14 H 3.644189 4.399194 3.503596 4.269315 2.924430 15 H 2.343345 2.471217 2.726742 3.180569 3.272955 16 H 3.964360 5.023942 3.399995 4.253408 2.138016 6 7 8 9 10 6 H 0.000000 7 C 2.137098 0.000000 8 H 3.063445 1.101199 0.000000 9 C 3.606723 2.124512 2.386428 0.000000 10 H 4.379068 2.499653 2.348348 1.103688 0.000000 11 C 3.948585 2.905838 3.053887 1.384400 2.126586 12 H 4.896131 3.653819 3.489504 2.136762 2.404071 13 H 3.875175 2.810520 2.370448 2.894497 3.159139 14 H 3.436346 2.357689 2.983514 1.102222 1.864471 15 H 3.986095 3.517337 3.893484 2.179387 3.103841 16 H 2.434213 1.101387 1.848181 2.581769 2.813819 11 12 13 14 15 11 C 0.000000 12 H 1.103040 0.000000 13 H 2.344770 2.310604 0.000000 14 H 2.173905 3.083238 3.837173 0.000000 15 H 1.098240 1.852815 3.004990 2.550134 0.000000 16 H 3.669390 4.467284 3.887516 2.414663 4.237062 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 0.372456 -1.419379 0.492354 2 1 0 0.272301 -2.494973 0.285816 3 6 0 1.287901 -0.687885 -0.228388 4 1 0 1.976903 -1.213067 -0.911583 5 6 0 1.276569 0.696164 -0.251274 6 1 0 1.970910 1.198677 -0.947464 7 6 0 0.353630 1.469701 0.422989 8 1 0 0.093179 1.260294 1.472252 9 6 0 -1.513389 0.660084 -0.187183 10 1 0 -2.100430 1.057144 0.658898 11 6 0 -1.419958 -0.716848 -0.296234 12 1 0 -1.991253 -1.332423 0.418880 13 1 0 0.041249 -1.109475 1.495040 14 1 0 -1.461215 1.312814 -1.073814 15 1 0 -1.186056 -1.216591 -1.245802 16 1 0 0.241154 2.526585 0.134200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3917239 3.8346750 2.3846137 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 141.8584185242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002559 0.001322 0.004041 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115092529785 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004711618 -0.000919466 -0.020107309 2 1 -0.001922476 -0.001308703 -0.000848704 3 6 -0.002653877 0.002740696 0.013120045 4 1 0.001905597 -0.000005215 0.000034721 5 6 0.001032555 -0.002562202 0.011828343 6 1 0.003369051 0.000256903 0.000123256 7 6 0.001516732 0.005793957 -0.016147699 8 1 0.002554150 -0.002505831 -0.002009391 9 6 -0.005562476 0.008485467 0.009811058 10 1 -0.000987738 0.001986471 0.004118256 11 6 -0.006745386 -0.013083424 0.001333090 12 1 0.000610335 -0.000987327 0.000004459 13 1 -0.001122967 0.001357272 0.000959978 14 1 -0.000384889 -0.002378022 -0.001376336 15 1 0.004362600 0.003136277 -0.000057643 16 1 -0.000682829 -0.000006853 -0.000786125 ------------------------------------------------------------------- Cartesian Forces: Max 0.020107309 RMS 0.005735114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015931724 RMS 0.002925843 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07910 -0.00330 0.00026 0.00520 0.01144 Eigenvalues --- 0.01296 0.01634 0.01817 0.01837 0.02070 Eigenvalues --- 0.02712 0.03045 0.03285 0.03538 0.04118 Eigenvalues --- 0.04365 0.04721 0.05040 0.05485 0.06554 Eigenvalues --- 0.07193 0.08166 0.09360 0.09580 0.10851 Eigenvalues --- 0.11724 0.11853 0.13974 0.33799 0.34053 Eigenvalues --- 0.34152 0.34277 0.34776 0.35227 0.38106 Eigenvalues --- 0.38612 0.38699 0.38973 0.44898 0.76165 Eigenvalues --- 0.76613 0.85408 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D20 D42 1 0.61631 0.49477 -0.24895 -0.22529 -0.18072 D5 D40 D6 A16 D36 1 0.15992 0.15863 0.14099 -0.13530 -0.12746 RFO step: Lambda0=1.073797309D-03 Lambda=-1.26649254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.11447474 RMS(Int)= 0.01113899 Iteration 2 RMS(Cart)= 0.01236719 RMS(Int)= 0.00226219 Iteration 3 RMS(Cart)= 0.00016931 RMS(Int)= 0.00225511 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00225511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07835 0.00096 0.00000 0.00274 0.00274 2.08108 R2 2.59973 0.01593 0.00000 0.03180 0.03175 2.63148 R3 3.93143 -0.00511 0.00000 -0.02228 -0.02113 3.91031 R4 2.07966 0.00064 0.00000 0.00480 0.00480 2.08446 R5 2.08495 0.00041 0.00000 -0.00449 -0.00449 2.08047 R6 2.61592 0.00243 0.00000 0.02804 0.02663 2.64255 R7 2.08668 0.00079 0.00000 -0.00764 -0.00764 2.07904 R8 2.60810 0.01006 0.00000 0.01021 0.00887 2.61697 R9 2.08097 -0.00013 0.00000 -0.00068 -0.00068 2.08029 R10 4.01475 -0.01130 0.00000 -0.12348 -0.12373 3.89102 R11 2.08132 -0.00039 0.00000 -0.00120 -0.00120 2.08012 R12 2.08567 -0.00167 0.00000 -0.00686 -0.00686 2.07881 R13 2.61614 0.00745 0.00000 0.01691 0.01834 2.63448 R14 2.08290 -0.00222 0.00000 -0.00206 -0.00206 2.08084 R15 2.08444 0.00020 0.00000 -0.00627 -0.00627 2.07818 R16 2.07537 0.00091 0.00000 0.01249 0.01249 2.08786 A1 2.07399 0.00027 0.00000 0.00107 0.00247 2.07646 A2 1.75240 0.00092 0.00000 0.05118 0.05436 1.80676 A3 2.00324 -0.00003 0.00000 0.00032 -0.00166 2.00158 A4 1.76723 -0.00118 0.00000 -0.06188 -0.06556 1.70167 A5 2.12689 -0.00065 0.00000 -0.01257 -0.01181 2.11508 A6 1.56177 0.00131 0.00000 0.04185 0.04064 1.60241 A7 2.07929 0.00005 0.00000 0.01696 0.01949 2.09879 A8 2.13512 -0.00028 0.00000 -0.03593 -0.04134 2.09378 A9 2.06099 0.00012 0.00000 0.01561 0.01775 2.07875 A10 2.04911 0.00160 0.00000 0.03313 0.03603 2.08513 A11 2.16250 -0.00298 0.00000 -0.08638 -0.09286 2.06964 A12 2.06400 0.00126 0.00000 0.05223 0.05545 2.11946 A13 2.11424 0.00183 0.00000 0.03901 0.03528 2.14952 A14 1.80675 0.00015 0.00000 -0.05658 -0.06283 1.74392 A15 2.06920 -0.00123 0.00000 0.00864 0.01004 2.07924 A16 1.56414 -0.00185 0.00000 -0.06438 -0.06250 1.50164 A17 1.99124 0.00043 0.00000 -0.01359 -0.01344 1.97779 A18 1.77280 -0.00027 0.00000 0.05318 0.05839 1.83119 A19 1.68118 -0.00429 0.00000 -0.07604 -0.07350 1.60768 A20 1.92021 0.00439 0.00000 0.02692 0.02069 1.94089 A21 1.53454 -0.00077 0.00000 0.04628 0.04893 1.58347 A22 2.04216 0.00060 0.00000 0.04154 0.04255 2.08471 A23 2.01394 -0.00035 0.00000 -0.03752 -0.03697 1.97697 A24 2.12051 -0.00014 0.00000 -0.00811 -0.00888 2.11163 A25 1.94352 -0.00231 0.00000 -0.07370 -0.07786 1.86565 A26 1.58283 -0.00049 0.00000 0.01123 0.01461 1.59744 A27 1.56138 0.00477 0.00000 0.09520 0.09634 1.65772 A28 2.05900 0.00086 0.00000 0.04468 0.04518 2.10418 A29 2.13538 -0.00221 0.00000 -0.04097 -0.03895 2.09644 A30 2.00084 0.00060 0.00000 -0.01740 -0.01941 1.98143 D1 -0.11989 0.00160 0.00000 0.16778 0.16745 0.04756 D2 2.88534 0.00070 0.00000 0.13984 0.13737 3.02271 D3 -2.01615 0.00115 0.00000 0.14564 0.14343 -1.87271 D4 0.98909 0.00025 0.00000 0.11769 0.11335 1.10244 D5 2.58316 0.00051 0.00000 0.13859 0.13931 2.72247 D6 -0.69479 -0.00039 0.00000 0.11064 0.10923 -0.58556 D7 -3.11048 -0.00042 0.00000 -0.09751 -0.09593 3.07678 D8 1.06864 -0.00057 0.00000 -0.13386 -0.13269 0.93595 D9 -0.93213 -0.00122 0.00000 -0.11725 -0.11769 -1.04982 D10 -0.97347 -0.00021 0.00000 -0.09961 -0.09865 -1.07212 D11 -3.07754 -0.00036 0.00000 -0.13596 -0.13542 3.07023 D12 1.20488 -0.00101 0.00000 -0.11935 -0.12042 1.08446 D13 1.16355 -0.00071 0.00000 -0.11004 -0.11016 1.05338 D14 -0.94053 -0.00087 0.00000 -0.14639 -0.14693 -1.08745 D15 -2.94129 -0.00151 0.00000 -0.12978 -0.13193 -3.07322 D16 -3.01943 0.00130 0.00000 0.03333 0.03541 -2.98402 D17 -0.01237 0.00034 0.00000 0.02885 0.02865 0.01628 D18 -0.01284 0.00040 0.00000 0.00582 0.00587 -0.00697 D19 2.99422 -0.00055 0.00000 0.00134 -0.00089 2.99334 D20 0.80506 -0.00187 0.00000 -0.26203 -0.26177 0.54329 D21 -0.90342 -0.00032 0.00000 -0.16027 -0.15454 -1.05796 D22 -2.84869 0.00049 0.00000 -0.19146 -0.18797 -3.03666 D23 -2.47212 -0.00281 0.00000 -0.26803 -0.27036 -2.74248 D24 2.10258 -0.00126 0.00000 -0.16627 -0.16313 1.93944 D25 0.15731 -0.00045 0.00000 -0.19747 -0.19656 -0.03925 D26 2.78650 0.00279 0.00000 0.18555 0.18686 2.97336 D27 0.66106 0.00268 0.00000 0.16715 0.16873 0.82979 D28 -1.48397 0.00230 0.00000 0.15174 0.15195 -1.33202 D29 0.65683 0.00138 0.00000 0.17110 0.16997 0.82680 D30 -1.46861 0.00127 0.00000 0.15270 0.15185 -1.31677 D31 2.66954 0.00089 0.00000 0.13729 0.13507 2.80461 D32 -1.34222 0.00137 0.00000 0.19474 0.19521 -1.14701 D33 2.81552 0.00126 0.00000 0.17634 0.17709 2.99261 D34 0.67049 0.00088 0.00000 0.16093 0.16031 0.83080 D35 0.17312 0.00053 0.00000 -0.02299 -0.02257 0.15055 D36 1.96806 -0.00110 0.00000 -0.03236 -0.03344 1.93462 D37 -1.63559 -0.00275 0.00000 -0.06969 -0.06957 -1.70515 D38 -1.72055 0.00267 0.00000 0.03142 0.03269 -1.68786 D39 0.07439 0.00104 0.00000 0.02205 0.02182 0.09621 D40 2.75393 -0.00061 0.00000 -0.01528 -0.01430 2.73962 D41 1.92288 0.00252 0.00000 0.05031 0.04998 1.97285 D42 -2.56536 0.00089 0.00000 0.04094 0.03910 -2.52626 D43 0.11417 -0.00077 0.00000 0.00361 0.00298 0.11715 Item Value Threshold Converged? Maximum Force 0.015932 0.000450 NO RMS Force 0.002926 0.000300 NO Maximum Displacement 0.416801 0.001800 NO RMS Displacement 0.121237 0.001200 NO Predicted change in Energy=-1.110831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263424 -1.422535 -0.489580 2 1 0 0.371550 -2.484014 -0.762254 3 6 0 0.478933 -1.040268 0.831984 4 1 0 0.796542 -1.783427 1.579580 5 6 0 0.488025 0.315542 1.174267 6 1 0 0.804969 0.616783 2.183819 7 6 0 0.260185 1.251557 0.179403 8 1 0 -0.383077 1.058689 -0.692874 9 6 0 1.840060 0.830627 -1.072177 10 1 0 1.440528 1.483043 -1.862659 11 6 0 1.948318 -0.539766 -1.304212 12 1 0 1.724038 -0.958367 -2.296111 13 1 0 -0.402717 -0.842736 -1.150489 14 1 0 2.534896 1.347034 -0.391722 15 1 0 2.665295 -1.145744 -0.721606 16 1 0 0.363667 2.321493 0.416432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101263 0.000000 3 C 1.392517 2.153492 0.000000 4 H 2.166998 2.481053 1.100937 0.000000 5 C 2.416556 3.406052 1.398378 2.159892 0.000000 6 H 3.405754 4.299086 2.163233 2.475114 1.100180 7 C 2.756505 3.854039 2.392943 3.385160 1.384843 8 H 2.572113 3.622847 2.733839 3.825333 2.190275 9 C 2.811039 3.638601 2.996455 3.867044 2.672045 10 H 3.422470 4.253369 3.814821 4.788899 3.390168 11 C 2.069244 2.561253 2.640629 3.345076 3.001143 12 H 2.369050 2.551381 3.367785 4.069638 3.897960 13 H 1.103046 1.855804 2.178652 3.126723 2.745819 14 H 3.583250 4.415234 3.379890 4.087505 2.775965 15 H 2.428875 2.655915 2.684203 3.032216 3.235768 16 H 3.853394 4.947954 3.389307 4.288434 2.147933 6 7 8 9 10 6 H 0.000000 7 C 2.171960 0.000000 8 H 3.143581 1.100842 0.000000 9 C 3.423253 2.059039 2.266765 0.000000 10 H 4.186684 2.369982 2.207716 1.100060 0.000000 11 C 3.848534 2.873977 2.892091 1.394108 2.159043 12 H 4.836896 3.626955 3.328486 2.170708 2.495744 13 H 3.834882 2.567901 1.955815 2.799344 3.051882 14 H 3.187371 2.347256 2.947610 1.101133 1.838421 15 H 3.874121 3.513321 3.762037 2.170243 3.116500 16 H 2.494883 1.100751 1.839255 2.572620 2.656479 11 12 13 14 15 11 C 0.000000 12 H 1.099724 0.000000 13 H 2.375455 2.418451 0.000000 14 H 2.176402 3.098235 3.741710 0.000000 15 H 1.104851 1.843947 3.112628 2.517890 0.000000 16 H 3.695745 4.468330 3.613160 2.513348 4.314435 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 0.167527 -1.395416 0.566349 2 1 0 -0.047415 -2.473880 0.507232 3 6 0 1.134409 -0.853147 -0.276377 4 1 0 1.641084 -1.487655 -1.019843 5 6 0 1.324512 0.531518 -0.321377 6 1 0 1.980328 0.963033 -1.092153 7 6 0 0.548764 1.333758 0.498633 8 1 0 0.176814 1.008093 1.482222 9 6 0 -1.325254 0.856888 -0.208681 10 1 0 -1.817553 1.392095 0.616744 11 6 0 -1.485138 -0.523340 -0.322444 12 1 0 -2.168139 -1.064307 0.348568 13 1 0 -0.067265 -0.931596 1.539208 14 1 0 -1.164131 1.484242 -1.099165 15 1 0 -1.341705 -1.019400 -1.299197 16 1 0 0.619065 2.427805 0.399775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401165 3.9556730 2.5421168 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 142.8766815830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997395 -0.001319 -0.002170 0.072095 Ang= -8.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112495741787 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0053 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 0.013622459 0.000644654 -0.007337569 2 1 0.000587361 0.001452526 -0.000612002 3 6 -0.000568257 0.011095142 0.009145373 4 1 -0.000905412 -0.000144633 -0.000719270 5 6 -0.003319625 -0.022266591 0.000922182 6 1 -0.000807424 0.000832658 -0.001038080 7 6 0.010835118 0.011348119 -0.012958412 8 1 -0.007300140 -0.000345160 0.004224941 9 6 -0.004417560 0.011711421 0.007276863 10 1 0.001199094 -0.000411080 -0.003445439 11 6 -0.011123051 -0.013290793 0.007106910 12 1 -0.000534145 0.001977512 -0.001613681 13 1 -0.000778459 -0.002849235 0.000995283 14 1 0.002396514 -0.003047462 -0.000212561 15 1 -0.000805830 0.003325662 -0.000998189 16 1 0.001919357 -0.000032740 -0.000736350 ------------------------------------------------------------------- Cartesian Forces: Max 0.022266591 RMS 0.006565431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011730654 RMS 0.002883349 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07445 0.00006 0.00515 0.00967 0.01214 Eigenvalues --- 0.01263 0.01636 0.01788 0.01856 0.02116 Eigenvalues --- 0.02788 0.03039 0.03331 0.03625 0.04093 Eigenvalues --- 0.04333 0.04815 0.05036 0.05453 0.06564 Eigenvalues --- 0.07199 0.08121 0.09438 0.09693 0.11066 Eigenvalues --- 0.11762 0.11828 0.13983 0.33810 0.34049 Eigenvalues --- 0.34152 0.34289 0.34769 0.35221 0.38114 Eigenvalues --- 0.38614 0.38727 0.38969 0.45035 0.75749 Eigenvalues --- 0.76630 0.85374 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D42 D20 1 -0.62199 -0.51671 0.20715 0.19215 0.17819 D40 D5 D36 D6 A16 1 -0.16274 -0.13736 0.12683 -0.11926 0.11747 RFO step: Lambda0=3.039646729D-03 Lambda=-4.59712758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05140941 RMS(Int)= 0.00141572 Iteration 2 RMS(Cart)= 0.00174366 RMS(Int)= 0.00051380 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00051380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08108 -0.00119 0.00000 -0.00481 -0.00481 2.07628 R2 2.63148 0.00381 0.00000 -0.01787 -0.01808 2.61339 R3 3.91031 -0.01083 0.00000 0.12295 0.12309 4.03339 R4 2.08446 -0.00162 0.00000 -0.00233 -0.00233 2.08213 R5 2.08047 -0.00065 0.00000 0.00329 0.00329 2.08376 R6 2.64255 -0.00920 0.00000 -0.01324 -0.01302 2.62954 R7 2.07904 -0.00096 0.00000 0.00504 0.00504 2.08407 R8 2.61697 0.01173 0.00000 0.00060 0.00106 2.61803 R9 2.08029 0.00098 0.00000 0.00136 0.00136 2.08165 R10 3.89102 -0.00536 0.00000 0.09605 0.09579 3.98681 R11 2.08012 -0.00001 0.00000 -0.00849 -0.00849 2.07163 R12 2.07881 0.00180 0.00000 0.00058 0.00058 2.07940 R13 2.63448 0.00563 0.00000 -0.00891 -0.00919 2.62529 R14 2.08084 -0.00005 0.00000 -0.00187 -0.00187 2.07897 R15 2.07818 0.00081 0.00000 -0.00084 -0.00084 2.07733 R16 2.08786 -0.00287 0.00000 -0.00627 -0.00627 2.08159 A1 2.07646 0.00105 0.00000 0.01465 0.01498 2.09144 A2 1.80676 0.00041 0.00000 -0.01514 -0.01476 1.79200 A3 2.00158 -0.00073 0.00000 0.00160 0.00094 2.00252 A4 1.70167 -0.00025 0.00000 0.00446 0.00305 1.70472 A5 2.11508 -0.00054 0.00000 0.00103 0.00068 2.11576 A6 1.60241 0.00024 0.00000 -0.02988 -0.02924 1.57317 A7 2.09879 -0.00060 0.00000 -0.02109 -0.02097 2.07782 A8 2.09378 -0.00014 0.00000 0.03483 0.03399 2.12776 A9 2.07875 0.00049 0.00000 -0.01820 -0.01790 2.06085 A10 2.08513 -0.00175 0.00000 -0.03005 -0.03057 2.05456 A11 2.06964 0.00516 0.00000 0.07132 0.07098 2.14062 A12 2.11946 -0.00361 0.00000 -0.04797 -0.04816 2.07130 A13 2.14952 -0.00351 0.00000 -0.07022 -0.07016 2.07936 A14 1.74392 -0.00237 0.00000 -0.00513 -0.00493 1.73899 A15 2.07924 0.00230 0.00000 0.03402 0.03379 2.11303 A16 1.50164 0.00555 0.00000 0.02604 0.02576 1.52740 A17 1.97779 -0.00003 0.00000 0.03990 0.04044 2.01824 A18 1.83119 -0.00046 0.00000 -0.03796 -0.03716 1.79403 A19 1.60768 0.00193 0.00000 -0.01335 -0.01254 1.59514 A20 1.94089 -0.00267 0.00000 -0.00049 -0.00232 1.93857 A21 1.58347 0.00344 0.00000 -0.02667 -0.02604 1.55743 A22 2.08471 0.00041 0.00000 -0.00096 -0.00106 2.08365 A23 1.97697 0.00156 0.00000 0.02549 0.02497 2.00194 A24 2.11163 -0.00297 0.00000 -0.00306 -0.00316 2.10848 A25 1.86565 0.00537 0.00000 0.04656 0.04524 1.91090 A26 1.59744 -0.00080 0.00000 -0.04173 -0.04129 1.55614 A27 1.65772 -0.00215 0.00000 -0.04277 -0.04200 1.61573 A28 2.10418 -0.00079 0.00000 0.00513 0.00583 2.11001 A29 2.09644 -0.00216 0.00000 -0.00679 -0.00639 2.09005 A30 1.98143 0.00176 0.00000 0.01819 0.01670 1.99813 D1 0.04756 -0.00030 0.00000 -0.04335 -0.04336 0.00420 D2 3.02271 -0.00197 0.00000 -0.07610 -0.07642 2.94629 D3 -1.87271 -0.00099 0.00000 -0.03315 -0.03280 -1.90551 D4 1.10244 -0.00266 0.00000 -0.06590 -0.06586 1.03658 D5 2.72247 -0.00101 0.00000 -0.00070 -0.00017 2.72230 D6 -0.58556 -0.00268 0.00000 -0.03345 -0.03323 -0.61879 D7 3.07678 0.00056 0.00000 0.07275 0.07316 -3.13325 D8 0.93595 0.00049 0.00000 0.07249 0.07331 1.00926 D9 -1.04982 -0.00105 0.00000 0.06154 0.06116 -0.98866 D10 -1.07212 0.00172 0.00000 0.08546 0.08578 -0.98634 D11 3.07023 0.00165 0.00000 0.08520 0.08594 -3.12702 D12 1.08446 0.00011 0.00000 0.07426 0.07379 1.15825 D13 1.05338 0.00119 0.00000 0.08183 0.08190 1.13528 D14 -1.08745 0.00112 0.00000 0.08157 0.08206 -1.00540 D15 -3.07322 -0.00042 0.00000 0.07063 0.06991 -3.00331 D16 -2.98402 0.00213 0.00000 0.05533 0.05628 -2.92774 D17 0.01628 0.00031 0.00000 -0.00122 -0.00059 0.01569 D18 -0.00697 0.00038 0.00000 0.02260 0.02318 0.01621 D19 2.99334 -0.00144 0.00000 -0.03395 -0.03370 2.95964 D20 0.54329 0.00547 0.00000 0.04918 0.04928 0.59258 D21 -1.05796 0.00100 0.00000 0.03473 0.03545 -1.02252 D22 -3.03666 0.00218 0.00000 0.06999 0.07030 -2.96636 D23 -2.74248 0.00379 0.00000 -0.00676 -0.00650 -2.74899 D24 1.93944 -0.00068 0.00000 -0.02121 -0.02034 1.91910 D25 -0.03925 0.00050 0.00000 0.01406 0.01451 -0.02474 D26 2.97336 -0.00241 0.00000 -0.05695 -0.05705 2.91631 D27 0.82979 -0.00302 0.00000 -0.04926 -0.04922 0.78057 D28 -1.33202 -0.00064 0.00000 -0.03304 -0.03310 -1.36512 D29 0.82680 0.00032 0.00000 0.01027 0.01007 0.83687 D30 -1.31677 -0.00029 0.00000 0.01796 0.01791 -1.29886 D31 2.80461 0.00209 0.00000 0.03417 0.03403 2.83863 D32 -1.14701 -0.00108 0.00000 -0.03637 -0.03610 -1.18310 D33 2.99261 -0.00169 0.00000 -0.02868 -0.02826 2.96435 D34 0.83080 0.00069 0.00000 -0.01247 -0.01214 0.81866 D35 0.15055 -0.00141 0.00000 -0.03076 -0.03074 0.11981 D36 1.93462 0.00086 0.00000 -0.04911 -0.04917 1.88545 D37 -1.70515 -0.00138 0.00000 -0.00610 -0.00588 -1.71104 D38 -1.68786 -0.00225 0.00000 -0.01284 -0.01261 -1.70047 D39 0.09621 0.00001 0.00000 -0.03120 -0.03104 0.06517 D40 2.73962 -0.00222 0.00000 0.01181 0.01224 2.75187 D41 1.97285 -0.00053 0.00000 -0.06726 -0.06752 1.90533 D42 -2.52626 0.00174 0.00000 -0.08562 -0.08595 -2.61221 D43 0.11715 -0.00050 0.00000 -0.04261 -0.04266 0.07448 Item Value Threshold Converged? Maximum Force 0.011731 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.222290 0.001800 NO RMS Displacement 0.051011 0.001200 NO Predicted change in Energy=-1.005193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261111 -1.489340 -0.469935 2 1 0 0.441137 -2.545157 -0.714936 3 6 0 0.433341 -1.045373 0.828440 4 1 0 0.754801 -1.762979 1.601485 5 6 0 0.442814 0.309001 1.147544 6 1 0 0.787308 0.596217 2.155065 7 6 0 0.263616 1.301843 0.198075 8 1 0 -0.408961 1.114155 -0.653895 9 6 0 1.872068 0.852229 -1.090985 10 1 0 1.467457 1.514808 -1.870787 11 6 0 1.952660 -0.513663 -1.331497 12 1 0 1.675402 -0.931888 -2.309571 13 1 0 -0.404333 -0.960367 -1.170912 14 1 0 2.557233 1.340961 -0.382465 15 1 0 2.662795 -1.128950 -0.756605 16 1 0 0.436187 2.356416 0.442778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098720 0.000000 3 C 1.382949 2.152074 0.000000 4 H 2.146949 2.464953 1.102676 0.000000 5 C 2.425548 3.408086 1.391490 2.143945 0.000000 6 H 3.393679 4.269071 2.140103 2.423492 1.102845 7 C 2.870008 3.957842 2.436306 3.406458 1.385402 8 H 2.694629 3.757254 2.751427 3.836533 2.149181 9 C 2.909266 3.705565 3.058598 3.916247 2.710881 10 H 3.527402 4.344266 3.861314 4.827881 3.407959 11 C 2.134379 2.606111 2.693766 3.405589 3.016961 12 H 2.386469 2.582423 3.376790 4.102996 3.874367 13 H 1.101815 1.853185 2.169408 3.110299 2.775643 14 H 3.645604 4.437377 3.416401 4.101129 2.806534 15 H 2.445434 2.634985 2.736753 3.098874 3.259110 16 H 3.956455 5.036442 3.423582 4.291100 2.165329 6 7 8 9 10 6 H 0.000000 7 C 2.145220 0.000000 8 H 3.096704 1.101562 0.000000 9 C 3.432067 2.109727 2.337252 0.000000 10 H 4.184960 2.403076 2.272068 1.100369 0.000000 11 C 3.840051 2.913507 2.947234 1.389245 2.154287 12 H 4.801748 3.642936 3.357398 2.169493 2.494413 13 H 3.860710 2.727247 2.137983 2.910996 3.181182 14 H 3.182190 2.366271 2.987210 1.100141 1.852819 15 H 3.869299 3.546298 3.804965 2.159196 3.108005 16 H 2.480627 1.096260 1.860156 2.583944 2.669159 11 12 13 14 15 11 C 0.000000 12 H 1.099278 0.000000 13 H 2.404319 2.371214 0.000000 14 H 2.169286 3.107604 3.832575 0.000000 15 H 1.101531 1.850806 3.099572 2.500316 0.000000 16 H 3.699338 4.463634 3.783057 2.492191 4.306284 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 0.561240 -1.367719 0.529197 2 1 0 0.603254 -2.456967 0.391507 3 6 0 1.331828 -0.543059 -0.269976 4 1 0 1.977636 -0.995551 -1.040740 5 6 0 1.149260 0.836163 -0.295679 6 1 0 1.649049 1.404890 -1.097569 7 6 0 0.202396 1.479419 0.484711 8 1 0 -0.027530 1.081599 1.485867 9 6 0 -1.539933 0.507299 -0.201014 10 1 0 -2.127937 0.912510 0.636165 11 6 0 -1.342558 -0.864688 -0.294263 12 1 0 -1.815558 -1.552863 0.420649 13 1 0 0.219725 -1.041683 1.524719 14 1 0 -1.522218 1.141454 -1.099815 15 1 0 -1.096167 -1.316536 -1.268171 16 1 0 -0.033653 2.538657 0.329525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3218093 3.8810647 2.4426080 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 142.0647976174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991962 -0.003023 -0.006384 -0.126337 Ang= -14.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112473379783 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0053 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 0.000423257 0.003061207 0.000034856 2 1 0.000631615 0.000296974 -0.000409890 3 6 0.001172260 -0.004068654 -0.002696430 4 1 -0.000461020 -0.000096828 0.000366960 5 6 0.002298303 0.009187623 0.003003876 6 1 -0.000994166 0.000052191 0.000889844 7 6 -0.002275642 -0.010556453 -0.002201777 8 1 -0.001470049 0.002431259 -0.000328407 9 6 0.000957176 -0.004846525 -0.001834081 10 1 0.000060742 0.000018808 -0.000379529 11 6 -0.000651927 0.003741756 0.003134297 12 1 -0.001362292 0.001368750 -0.000212044 13 1 0.001743022 0.000233089 0.000171911 14 1 0.000431813 -0.001864450 0.000074788 15 1 -0.001290811 0.000909172 -0.000010002 16 1 0.000787720 0.000132080 0.000395627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010556453 RMS 0.002629663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007859081 RMS 0.001404967 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07553 -0.00386 0.00574 0.00718 0.01212 Eigenvalues --- 0.01416 0.01644 0.01818 0.01999 0.02064 Eigenvalues --- 0.03016 0.03207 0.03483 0.03725 0.04228 Eigenvalues --- 0.04320 0.04807 0.05036 0.05493 0.06649 Eigenvalues --- 0.07304 0.08148 0.09432 0.09599 0.11222 Eigenvalues --- 0.11728 0.11900 0.14127 0.33810 0.34049 Eigenvalues --- 0.34148 0.34286 0.34771 0.35232 0.38119 Eigenvalues --- 0.38616 0.38724 0.38979 0.45219 0.76031 Eigenvalues --- 0.76583 0.85902 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 -0.59772 -0.53140 0.20587 0.18992 -0.16861 D20 D5 D36 D6 A16 1 0.16384 -0.14382 0.13881 -0.12899 0.12160 RFO step: Lambda0=6.704289331D-06 Lambda=-5.99737978D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.08249632 RMS(Int)= 0.00372683 Iteration 2 RMS(Cart)= 0.00480308 RMS(Int)= 0.00129903 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00129900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07628 -0.00009 0.00000 -0.00187 -0.00187 2.07441 R2 2.61339 -0.00121 0.00000 0.00461 0.00475 2.61815 R3 4.03339 -0.00340 0.00000 -0.12412 -0.12476 3.90863 R4 2.08213 -0.00105 0.00000 -0.00300 -0.00300 2.07913 R5 2.08376 0.00019 0.00000 -0.00130 -0.00130 2.08246 R6 2.62954 0.00249 0.00000 0.02365 0.02488 2.65441 R7 2.08407 0.00052 0.00000 -0.00011 -0.00011 2.08396 R8 2.61803 -0.00333 0.00000 -0.02201 -0.02089 2.59714 R9 2.08165 0.00074 0.00000 -0.00198 -0.00198 2.07967 R10 3.98681 0.00067 0.00000 0.06214 0.06194 4.04874 R11 2.07163 0.00034 0.00000 0.01709 0.01709 2.08873 R12 2.07940 0.00026 0.00000 -0.00114 -0.00114 2.07825 R13 2.62529 -0.00786 0.00000 -0.01794 -0.01917 2.60613 R14 2.07897 -0.00051 0.00000 -0.00324 -0.00324 2.07572 R15 2.07733 0.00001 0.00000 0.00545 0.00545 2.08278 R16 2.08159 -0.00135 0.00000 -0.00766 -0.00766 2.07393 A1 2.09144 -0.00039 0.00000 0.00400 0.00531 2.09675 A2 1.79200 -0.00103 0.00000 -0.03377 -0.03385 1.75815 A3 2.00252 0.00025 0.00000 0.01495 0.01224 2.01476 A4 1.70472 0.00178 0.00000 0.09264 0.09013 1.79485 A5 2.11576 0.00044 0.00000 -0.01141 -0.00982 2.10594 A6 1.57317 -0.00156 0.00000 -0.08533 -0.08401 1.48917 A7 2.07782 0.00083 0.00000 0.00890 0.00954 2.08735 A8 2.12776 -0.00141 0.00000 -0.00475 -0.00648 2.12129 A9 2.06085 0.00060 0.00000 0.00073 0.00146 2.06231 A10 2.05456 0.00141 0.00000 0.01108 0.01137 2.06593 A11 2.14062 -0.00331 0.00000 -0.04121 -0.04178 2.09883 A12 2.07130 0.00190 0.00000 0.03086 0.03120 2.10250 A13 2.07936 0.00261 0.00000 0.14593 0.14461 2.22397 A14 1.73899 0.00197 0.00000 0.03393 0.03069 1.76968 A15 2.11303 -0.00243 0.00000 -0.07429 -0.07308 2.03995 A16 1.52740 -0.00004 0.00000 0.01535 0.01097 1.53837 A17 2.01824 -0.00053 0.00000 -0.06887 -0.06841 1.94983 A18 1.79403 -0.00072 0.00000 -0.04119 -0.04147 1.75256 A19 1.59514 0.00040 0.00000 -0.00795 -0.00620 1.58894 A20 1.93857 -0.00090 0.00000 -0.03456 -0.03867 1.89990 A21 1.55743 0.00095 0.00000 0.00683 0.00810 1.56553 A22 2.08365 -0.00048 0.00000 0.00561 0.00588 2.08952 A23 2.00194 0.00064 0.00000 0.01952 0.01924 2.02118 A24 2.10848 -0.00026 0.00000 -0.00704 -0.00752 2.10096 A25 1.91090 0.00048 0.00000 0.03400 0.02994 1.94083 A26 1.55614 -0.00008 0.00000 0.02211 0.02424 1.58039 A27 1.61573 -0.00056 0.00000 -0.07040 -0.06819 1.54754 A28 2.11001 -0.00138 0.00000 -0.03324 -0.03267 2.07734 A29 2.09005 0.00068 0.00000 0.01721 0.01713 2.10717 A30 1.99813 0.00080 0.00000 0.02229 0.02233 2.02046 D1 0.00420 -0.00042 0.00000 -0.04444 -0.04420 -0.04000 D2 2.94629 -0.00024 0.00000 -0.01555 -0.01525 2.93104 D3 -1.90551 -0.00021 0.00000 -0.06591 -0.06624 -1.97176 D4 1.03658 -0.00003 0.00000 -0.03702 -0.03730 0.99928 D5 2.72230 0.00045 0.00000 -0.02016 -0.01955 2.70275 D6 -0.61879 0.00063 0.00000 0.00874 0.00940 -0.60940 D7 -3.13325 -0.00101 0.00000 0.11032 0.11254 -3.02071 D8 1.00926 0.00042 0.00000 0.13005 0.13074 1.13999 D9 -0.98866 -0.00038 0.00000 0.10710 0.10829 -0.88037 D10 -0.98634 -0.00111 0.00000 0.13719 0.13963 -0.84671 D11 -3.12702 0.00032 0.00000 0.15693 0.15783 -2.96919 D12 1.15825 -0.00048 0.00000 0.13398 0.13538 1.29363 D13 1.13528 -0.00076 0.00000 0.11995 0.11950 1.25479 D14 -1.00540 0.00066 0.00000 0.13968 0.13770 -0.86769 D15 -3.00331 -0.00013 0.00000 0.11673 0.11526 -2.88806 D16 -2.92774 0.00002 0.00000 -0.00855 -0.00836 -2.93611 D17 0.01569 0.00028 0.00000 -0.00048 -0.00008 0.01561 D18 0.01621 0.00023 0.00000 0.02098 0.02109 0.03730 D19 2.95964 0.00049 0.00000 0.02905 0.02937 2.98901 D20 0.59258 0.00142 0.00000 0.08116 0.08277 0.67535 D21 -1.02252 -0.00015 0.00000 0.01574 0.01424 -1.00827 D22 -2.96636 0.00035 0.00000 0.07367 0.07326 -2.89311 D23 -2.74899 0.00162 0.00000 0.08707 0.08886 -2.66013 D24 1.91910 0.00005 0.00000 0.02165 0.02034 1.93944 D25 -0.02474 0.00055 0.00000 0.07958 0.07935 0.05461 D26 2.91631 0.00192 0.00000 0.12530 0.12525 3.04156 D27 0.78057 0.00251 0.00000 0.13228 0.13138 0.91195 D28 -1.36512 0.00257 0.00000 0.14500 0.14465 -1.22047 D29 0.83687 -0.00081 0.00000 -0.02700 -0.02688 0.81000 D30 -1.29886 -0.00022 0.00000 -0.02002 -0.02075 -1.31961 D31 2.83863 -0.00016 0.00000 -0.00730 -0.00748 2.83116 D32 -1.18310 -0.00021 0.00000 0.04272 0.04280 -1.14030 D33 2.96435 0.00038 0.00000 0.04970 0.04893 3.01328 D34 0.81866 0.00045 0.00000 0.06242 0.06220 0.88086 D35 0.11981 -0.00021 0.00000 -0.14992 -0.14939 -0.02958 D36 1.88545 -0.00064 0.00000 -0.11486 -0.11526 1.77019 D37 -1.71104 -0.00018 0.00000 -0.09324 -0.09233 -1.80337 D38 -1.70047 0.00015 0.00000 -0.11939 -0.11869 -1.81917 D39 0.06517 -0.00028 0.00000 -0.08434 -0.08456 -0.01939 D40 2.75187 0.00018 0.00000 -0.06271 -0.06163 2.69024 D41 1.90533 0.00025 0.00000 -0.16888 -0.16915 1.73618 D42 -2.61221 -0.00018 0.00000 -0.13383 -0.13502 -2.74723 D43 0.07448 0.00027 0.00000 -0.11220 -0.11209 -0.03760 Item Value Threshold Converged? Maximum Force 0.007859 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.287780 0.001800 NO RMS Displacement 0.082197 0.001200 NO Predicted change in Energy=-3.698106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345708 -1.491519 -0.437162 2 1 0 0.581684 -2.536094 -0.678390 3 6 0 0.450703 -1.038211 0.867829 4 1 0 0.735524 -1.741456 1.667019 5 6 0 0.402398 0.331353 1.176074 6 1 0 0.685568 0.649832 2.193186 7 6 0 0.229574 1.260108 0.177890 8 1 0 -0.419140 1.177727 -0.707272 9 6 0 1.900313 0.831473 -1.093024 10 1 0 1.542387 1.554022 -1.840883 11 6 0 1.901004 -0.515444 -1.389235 12 1 0 1.523115 -0.847470 -2.369906 13 1 0 -0.302312 -0.974275 -1.160371 14 1 0 2.578224 1.232127 -0.327226 15 1 0 2.600703 -1.198814 -0.891361 16 1 0 0.439181 2.314552 0.434628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097731 0.000000 3 C 1.385465 2.156758 0.000000 4 H 2.154530 2.481141 1.101989 0.000000 5 C 2.434873 3.419566 1.404654 2.156046 0.000000 6 H 3.408757 4.290323 2.158987 2.449001 1.102784 7 C 2.821919 3.907474 2.409810 3.388639 1.374346 8 H 2.789772 3.846421 2.854462 3.936005 2.222222 9 C 2.871104 3.640221 3.072789 3.948991 2.764539 10 H 3.560589 4.359288 3.904941 4.880223 3.449134 11 C 2.068360 2.515737 2.733313 3.493156 3.089287 12 H 2.352995 2.568846 3.416047 4.209070 3.901231 13 H 1.100229 1.858234 2.164420 3.108022 2.767716 14 H 3.523416 4.278900 3.333008 4.026755 2.793837 15 H 2.318830 2.431072 2.782633 3.212267 3.383525 16 H 3.905756 4.978743 3.380653 4.249448 2.117587 6 7 8 9 10 6 H 0.000000 7 C 2.154481 0.000000 8 H 3.148288 1.100514 0.000000 9 C 3.508244 2.142503 2.376670 0.000000 10 H 4.222015 2.425965 2.296576 1.099764 0.000000 11 C 3.958396 2.898645 2.952113 1.379103 2.148321 12 H 4.874957 3.550549 3.261614 2.142791 2.459146 13 H 3.854864 2.658254 2.202285 2.849002 3.202858 14 H 3.205260 2.402516 3.021852 1.098424 1.862185 15 H 4.074269 3.579364 3.847245 2.157146 3.098344 16 H 2.434035 1.105306 1.825657 2.582276 2.640723 11 12 13 14 15 11 C 0.000000 12 H 1.102160 0.000000 13 H 2.262191 2.193454 0.000000 14 H 2.154181 3.100084 3.722879 0.000000 15 H 1.097475 1.862991 2.924086 2.495642 0.000000 16 H 3.670460 4.363336 3.729640 2.515466 4.332916 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 0.172050 -1.441962 0.484094 2 1 0 -0.083186 -2.497066 0.320933 3 6 0 1.181458 -0.848023 -0.256072 4 1 0 1.751093 -1.450818 -0.981699 5 6 0 1.369422 0.543997 -0.258114 6 1 0 2.050730 0.979642 -1.007892 7 6 0 0.556345 1.353632 0.498340 8 1 0 0.165183 1.153382 1.507311 9 6 0 -1.377792 0.852538 -0.275182 10 1 0 -1.866435 1.477348 0.486606 11 6 0 -1.531723 -0.517425 -0.237363 12 1 0 -2.130650 -0.966078 0.571806 13 1 0 -0.125811 -1.029068 1.459440 14 1 0 -1.125293 1.357304 -1.217516 15 1 0 -1.439331 -1.117621 -1.151518 16 1 0 0.585133 2.436433 0.278309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4356240 3.8176359 2.4236312 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 142.1352684060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992126 0.005790 0.009214 0.124767 Ang= 14.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114194677966 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0053 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 -0.002869793 0.004067832 0.003631614 2 1 -0.001495441 -0.001278945 0.000532849 3 6 -0.000028734 0.003756676 0.001800163 4 1 0.000617307 0.000136285 -0.000509949 5 6 -0.000154029 -0.018295403 -0.005827878 6 1 -0.000489779 0.000116364 -0.001364983 7 6 0.002801379 0.020356884 -0.002247370 8 1 0.000666219 -0.008280604 0.003042244 9 6 -0.002001136 0.003008982 0.004036417 10 1 -0.000298973 0.000683566 0.000933587 11 6 0.001732072 -0.003211786 -0.001615883 12 1 0.002530475 -0.000491062 -0.000945170 13 1 -0.005020635 -0.001328834 0.000793563 14 1 0.000974517 0.000491636 -0.000440176 15 1 0.003889645 0.000110335 -0.000604474 16 1 -0.000853093 0.000158075 -0.001214556 ------------------------------------------------------------------- Cartesian Forces: Max 0.020356884 RMS 0.004649154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007655713 RMS 0.002291547 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07550 -0.00392 0.00574 0.01042 0.01238 Eigenvalues --- 0.01536 0.01780 0.01854 0.02052 0.02493 Eigenvalues --- 0.03015 0.03343 0.03634 0.03758 0.04196 Eigenvalues --- 0.04403 0.04772 0.05423 0.05648 0.07049 Eigenvalues --- 0.07421 0.08146 0.09424 0.09604 0.11178 Eigenvalues --- 0.11776 0.11984 0.14287 0.33814 0.34057 Eigenvalues --- 0.34142 0.34286 0.34784 0.35252 0.38119 Eigenvalues --- 0.38618 0.38725 0.39016 0.45506 0.76050 Eigenvalues --- 0.76548 0.85927 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 -0.60157 -0.53057 0.20422 0.19125 -0.17030 D20 D5 D36 D6 A26 1 0.16355 -0.14373 0.13408 -0.12823 0.11903 RFO step: Lambda0=2.193009437D-06 Lambda=-6.63702512D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.08360315 RMS(Int)= 0.00764892 Iteration 2 RMS(Cart)= 0.00754766 RMS(Int)= 0.00136567 Iteration 3 RMS(Cart)= 0.00007936 RMS(Int)= 0.00136288 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00136288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07441 0.00078 0.00000 0.00303 0.00303 2.07744 R2 2.61815 -0.00371 0.00000 -0.02086 -0.02119 2.59696 R3 3.90863 0.00744 0.00000 0.13509 0.13534 4.04397 R4 2.07913 0.00181 0.00000 0.00734 0.00734 2.08647 R5 2.08246 -0.00030 0.00000 -0.00025 -0.00025 2.08221 R6 2.65441 -0.00766 0.00000 -0.02645 -0.02718 2.62723 R7 2.08396 -0.00135 0.00000 -0.00220 -0.00220 2.08176 R8 2.59714 0.00537 0.00000 0.01803 0.01760 2.61474 R9 2.07967 -0.00222 0.00000 -0.00216 -0.00216 2.07751 R10 4.04874 -0.00251 0.00000 -0.04445 -0.04419 4.00455 R11 2.08873 -0.00029 0.00000 -0.01377 -0.01377 2.07495 R12 2.07825 -0.00009 0.00000 0.00024 0.00024 2.07850 R13 2.60613 0.00523 0.00000 0.01197 0.01269 2.61881 R14 2.07572 0.00047 0.00000 0.00022 0.00022 2.07594 R15 2.08278 0.00012 0.00000 -0.00130 -0.00130 2.08148 R16 2.07393 0.00214 0.00000 0.00465 0.00465 2.07858 A1 2.09675 -0.00076 0.00000 0.00467 0.00337 2.10013 A2 1.75815 0.00107 0.00000 -0.01027 -0.00814 1.75001 A3 2.01476 -0.00034 0.00000 -0.03296 -0.03353 1.98123 A4 1.79485 -0.00216 0.00000 -0.04462 -0.04731 1.74753 A5 2.10594 -0.00012 0.00000 0.01675 0.01868 2.12462 A6 1.48917 0.00462 0.00000 0.08885 0.08861 1.57778 A7 2.08735 -0.00012 0.00000 0.00944 0.00899 2.09634 A8 2.12129 0.00003 0.00000 -0.01401 -0.01389 2.10740 A9 2.06231 0.00016 0.00000 0.01077 0.01017 2.07247 A10 2.06593 -0.00154 0.00000 -0.00250 -0.00296 2.06297 A11 2.09883 0.00484 0.00000 0.03494 0.03486 2.13370 A12 2.10250 -0.00315 0.00000 -0.02674 -0.02692 2.07558 A13 2.22397 -0.00584 0.00000 -0.13993 -0.13817 2.08580 A14 1.76968 -0.00378 0.00000 -0.07910 -0.08195 1.68773 A15 2.03995 0.00397 0.00000 0.07526 0.07528 2.11524 A16 1.53837 0.00274 0.00000 0.07520 0.06956 1.60793 A17 1.94983 0.00209 0.00000 0.06270 0.06196 2.01179 A18 1.75256 0.00042 0.00000 0.00865 0.01261 1.76516 A19 1.58894 -0.00156 0.00000 -0.04437 -0.04295 1.54599 A20 1.89990 0.00155 0.00000 0.03272 0.02905 1.92894 A21 1.56553 0.00018 0.00000 -0.00029 0.00055 1.56608 A22 2.08952 0.00032 0.00000 -0.00949 -0.00951 2.08002 A23 2.02118 -0.00038 0.00000 -0.00904 -0.00938 2.01180 A24 2.10096 -0.00008 0.00000 0.02175 0.02232 2.12328 A25 1.94083 -0.00234 0.00000 -0.04250 -0.04537 1.89546 A26 1.58039 0.00169 0.00000 0.02149 0.02253 1.60291 A27 1.54754 0.00267 0.00000 0.03908 0.04005 1.58759 A28 2.07734 0.00001 0.00000 -0.00680 -0.00736 2.06997 A29 2.10717 -0.00054 0.00000 -0.00413 -0.00255 2.10462 A30 2.02046 -0.00025 0.00000 0.00516 0.00431 2.02477 D1 -0.04000 0.00092 0.00000 -0.03230 -0.03267 -0.07268 D2 2.93104 0.00141 0.00000 0.01163 0.00966 2.94070 D3 -1.97176 0.00147 0.00000 0.00985 0.00860 -1.96316 D4 0.99928 0.00196 0.00000 0.05378 0.05093 1.05022 D5 2.70275 -0.00269 0.00000 -0.07315 -0.07258 2.63017 D6 -0.60940 -0.00220 0.00000 -0.02922 -0.03025 -0.63964 D7 -3.02071 0.00004 0.00000 0.08726 0.08624 -2.93447 D8 1.13999 -0.00016 0.00000 0.09546 0.09556 1.23555 D9 -0.88037 0.00013 0.00000 0.09078 0.09023 -0.79014 D10 -0.84671 -0.00120 0.00000 0.07092 0.06978 -0.77693 D11 -2.96919 -0.00140 0.00000 0.07912 0.07910 -2.89010 D12 1.29363 -0.00111 0.00000 0.07444 0.07377 1.36740 D13 1.25479 -0.00040 0.00000 0.10559 0.10421 1.35899 D14 -0.86769 -0.00060 0.00000 0.11379 0.11352 -0.75417 D15 -2.88806 -0.00031 0.00000 0.10911 0.10820 -2.77986 D16 -2.93611 -0.00152 0.00000 -0.07867 -0.07713 -3.01324 D17 0.01561 -0.00101 0.00000 -0.04806 -0.04750 -0.03189 D18 0.03730 -0.00107 0.00000 -0.03543 -0.03543 0.00186 D19 2.98901 -0.00056 0.00000 -0.00481 -0.00581 2.98321 D20 0.67535 -0.00223 0.00000 -0.05164 -0.04832 0.62703 D21 -1.00827 -0.00109 0.00000 -0.04555 -0.04515 -1.05342 D22 -2.89311 -0.00082 0.00000 -0.03679 -0.03420 -2.92731 D23 -2.66013 -0.00151 0.00000 -0.01753 -0.01580 -2.67592 D24 1.93944 -0.00037 0.00000 -0.01145 -0.01263 1.92681 D25 0.05461 -0.00010 0.00000 -0.00268 -0.00168 0.05292 D26 3.04156 -0.00265 0.00000 0.10609 0.10590 -3.13573 D27 0.91195 -0.00272 0.00000 0.12705 0.12790 1.03985 D28 -1.22047 -0.00303 0.00000 0.09691 0.09682 -1.12365 D29 0.81000 0.00314 0.00000 0.24160 0.24234 1.05233 D30 -1.31961 0.00308 0.00000 0.26256 0.26433 -1.05528 D31 2.83116 0.00276 0.00000 0.23242 0.23326 3.06441 D32 -1.14030 0.00050 0.00000 0.16356 0.16329 -0.97701 D33 3.01328 0.00043 0.00000 0.18452 0.18529 -3.08462 D34 0.88086 0.00011 0.00000 0.15438 0.15421 1.03507 D35 -0.02958 -0.00038 0.00000 -0.13695 -0.13736 -0.16694 D36 1.77019 0.00021 0.00000 -0.14153 -0.14237 1.62782 D37 -1.80337 -0.00191 0.00000 -0.15539 -0.15570 -1.95906 D38 -1.81917 0.00039 0.00000 -0.09874 -0.09818 -1.91735 D39 -0.01939 0.00097 0.00000 -0.10332 -0.10319 -0.12259 D40 2.69024 -0.00114 0.00000 -0.11719 -0.11652 2.57371 D41 1.73618 0.00084 0.00000 -0.10546 -0.10554 1.63064 D42 -2.74723 0.00143 0.00000 -0.11004 -0.11055 -2.85778 D43 -0.03760 -0.00068 0.00000 -0.12391 -0.12388 -0.16148 Item Value Threshold Converged? Maximum Force 0.007656 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.286830 0.001800 NO RMS Displacement 0.086875 0.001200 NO Predicted change in Energy=-5.416570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306196 -1.496304 -0.411787 2 1 0 0.540400 -2.543278 -0.651646 3 6 0 0.489631 -1.018844 0.863733 4 1 0 0.807491 -1.700676 1.668819 5 6 0 0.427319 0.344644 1.128054 6 1 0 0.701272 0.692397 2.136807 7 6 0 0.218050 1.281194 0.131262 8 1 0 -0.451134 1.039619 -0.706863 9 6 0 1.942964 0.818005 -1.009257 10 1 0 1.651569 1.605888 -1.719251 11 6 0 1.913335 -0.505465 -1.419179 12 1 0 1.487183 -0.742108 -2.406923 13 1 0 -0.421035 -1.037696 -1.104522 14 1 0 2.576863 1.149231 -0.175442 15 1 0 2.636292 -1.231572 -1.019226 16 1 0 0.368238 2.352877 0.317220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099335 0.000000 3 C 1.374252 2.150081 0.000000 4 H 2.149881 2.483118 1.101859 0.000000 5 C 2.403097 3.394144 1.390269 2.149487 0.000000 6 H 3.382577 4.274452 2.143328 2.440716 1.101619 7 C 2.831461 3.917071 2.429083 3.406329 1.383660 8 H 2.662991 3.717975 2.754828 3.838908 2.149788 9 C 2.896896 3.659685 2.999047 3.847745 2.662584 10 H 3.625340 4.426066 3.861493 4.808831 3.346143 11 C 2.139976 2.574245 2.739010 3.491010 3.069092 12 H 2.438055 2.687306 3.430581 4.241758 3.847130 13 H 1.104114 1.842886 2.168801 3.104874 2.759523 14 H 3.494373 4.243651 3.183861 3.828048 2.639508 15 H 2.422481 2.499691 2.863379 3.284838 3.460467 16 H 3.918099 4.994064 3.417882 4.295470 2.166551 6 7 8 9 10 6 H 0.000000 7 C 2.145320 0.000000 8 H 3.087889 1.099372 0.000000 9 C 3.384567 2.119117 2.423274 0.000000 10 H 4.075134 2.363218 2.401447 1.099892 0.000000 11 C 3.943223 2.910328 2.912969 1.385816 2.148576 12 H 4.829176 3.485231 3.133979 2.143632 2.452142 13 H 3.841745 2.704227 2.115248 3.006857 3.414984 14 H 3.012148 2.382326 3.076229 1.098539 1.856893 15 H 4.172110 3.672262 3.845527 2.163693 3.083974 16 H 2.485760 1.098017 1.856008 2.568099 2.520346 11 12 13 14 15 11 C 0.000000 12 H 1.101474 0.000000 13 H 2.414863 2.329145 0.000000 14 H 2.173746 3.121550 3.825341 0.000000 15 H 1.099936 1.867012 3.064656 2.526604 0.000000 16 H 3.684091 4.272227 3.760358 2.563104 4.447295 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 0.284452 -1.446182 0.488259 2 1 0 0.065182 -2.510396 0.321204 3 6 0 1.183445 -0.788254 -0.316422 4 1 0 1.740483 -1.340879 -1.089991 5 6 0 1.294189 0.596945 -0.273933 6 1 0 1.936453 1.090957 -1.020266 7 6 0 0.492229 1.377170 0.540085 8 1 0 0.199719 1.002532 1.531399 9 6 0 -1.360351 0.800254 -0.311837 10 1 0 -1.864817 1.471971 0.398145 11 6 0 -1.543978 -0.568289 -0.194125 12 1 0 -2.095680 -0.953177 0.678073 13 1 0 0.071279 -1.108768 1.517714 14 1 0 -1.061050 1.262115 -1.262569 15 1 0 -1.541825 -1.212033 -1.086004 16 1 0 0.450342 2.467811 0.420134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3676808 3.8628888 2.4623535 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 142.2109230964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.004138 -0.009508 -0.019667 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113311930964 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0053 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 -0.000620615 -0.006571120 -0.012030172 2 1 0.000132968 -0.000545057 0.000684996 3 6 -0.003141701 -0.002873441 0.004646212 4 1 0.002011109 0.000270969 -0.000448809 5 6 -0.000844735 0.011310018 0.006783470 6 1 0.001594053 0.000228907 0.000780857 7 6 -0.000592621 -0.005613170 0.000526887 8 1 0.001512236 0.001198647 -0.003204566 9 6 -0.002876979 -0.001586959 -0.002680876 10 1 -0.000489975 0.001009564 -0.000066979 11 6 -0.002013879 0.005061368 0.002807208 12 1 0.001444272 -0.001479397 0.000837986 13 1 0.003694037 0.001671179 0.000815686 14 1 0.003380613 -0.001657241 -0.001789068 15 1 -0.002652955 0.000083428 0.001012185 16 1 -0.000535829 -0.000507695 0.001324984 ------------------------------------------------------------------- Cartesian Forces: Max 0.012030172 RMS 0.003426952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008799666 RMS 0.001903268 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07562 -0.00111 0.00599 0.01051 0.01248 Eigenvalues --- 0.01529 0.01796 0.01857 0.02119 0.02596 Eigenvalues --- 0.03061 0.03459 0.03675 0.03794 0.04211 Eigenvalues --- 0.04450 0.04857 0.05498 0.05796 0.07212 Eigenvalues --- 0.07711 0.08147 0.09401 0.09673 0.11186 Eigenvalues --- 0.11849 0.12104 0.14389 0.33813 0.34067 Eigenvalues --- 0.34135 0.34290 0.34791 0.35272 0.38116 Eigenvalues --- 0.38624 0.38736 0.39025 0.45605 0.76014 Eigenvalues --- 0.76851 0.85767 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 0.60044 0.53136 -0.20418 -0.18813 0.17022 D20 D5 D36 D6 A16 1 -0.16183 0.14461 -0.13226 0.13000 -0.12191 RFO step: Lambda0=1.590627986D-07 Lambda=-3.31503743D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.08832583 RMS(Int)= 0.00571767 Iteration 2 RMS(Cart)= 0.00637372 RMS(Int)= 0.00150719 Iteration 3 RMS(Cart)= 0.00001309 RMS(Int)= 0.00150714 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07744 0.00040 0.00000 0.00198 0.00198 2.07943 R2 2.59696 0.00880 0.00000 0.03343 0.03412 2.63108 R3 4.04397 -0.00316 0.00000 -0.07703 -0.07678 3.96718 R4 2.08647 -0.00225 0.00000 -0.00693 -0.00693 2.07954 R5 2.08221 0.00008 0.00000 0.00110 0.00110 2.08331 R6 2.62723 0.00769 0.00000 0.02859 0.02939 2.65662 R7 2.08176 0.00118 0.00000 -0.00121 -0.00121 2.08055 R8 2.61474 -0.00011 0.00000 0.00263 0.00275 2.61749 R9 2.07751 0.00126 0.00000 0.00185 0.00185 2.07936 R10 4.00455 0.00113 0.00000 0.01238 0.01158 4.01613 R11 2.07495 -0.00034 0.00000 -0.00463 -0.00463 2.07032 R12 2.07850 0.00090 0.00000 0.00086 0.00086 2.07936 R13 2.61881 -0.00324 0.00000 -0.01174 -0.01251 2.60630 R14 2.07594 0.00009 0.00000 0.00742 0.00742 2.08336 R15 2.08148 -0.00099 0.00000 -0.00216 -0.00216 2.07932 R16 2.07858 -0.00143 0.00000 0.00394 0.00394 2.08252 A1 2.10013 -0.00001 0.00000 -0.01652 -0.01558 2.08455 A2 1.75001 0.00146 0.00000 0.04811 0.04839 1.79840 A3 1.98123 0.00086 0.00000 0.02791 0.02803 2.00926 A4 1.74753 -0.00046 0.00000 -0.00583 -0.00744 1.74009 A5 2.12462 -0.00022 0.00000 -0.01650 -0.01761 2.10701 A6 1.57778 -0.00254 0.00000 -0.02781 -0.02709 1.55069 A7 2.09634 -0.00046 0.00000 -0.02054 -0.01970 2.07664 A8 2.10740 0.00078 0.00000 0.02928 0.02613 2.13353 A9 2.07247 -0.00048 0.00000 -0.01493 -0.01394 2.05854 A10 2.06297 0.00154 0.00000 0.01306 0.01464 2.07761 A11 2.13370 -0.00354 0.00000 -0.02961 -0.03288 2.10081 A12 2.07558 0.00184 0.00000 0.01624 0.01792 2.09350 A13 2.08580 0.00259 0.00000 0.02506 0.02020 2.10601 A14 1.68773 0.00309 0.00000 -0.00838 -0.00988 1.67785 A15 2.11524 -0.00253 0.00000 -0.00374 -0.00338 2.11186 A16 1.60793 -0.00351 0.00000 -0.12727 -0.12602 1.48191 A17 2.01179 0.00000 0.00000 0.01634 0.01591 2.02770 A18 1.76516 0.00030 0.00000 0.03794 0.03888 1.80404 A19 1.54599 0.00074 0.00000 0.00870 0.01146 1.55745 A20 1.92894 -0.00098 0.00000 -0.08599 -0.08855 1.84039 A21 1.56608 0.00178 0.00000 0.12967 0.12982 1.69589 A22 2.08002 0.00066 0.00000 0.04421 0.04519 2.12521 A23 2.01180 0.00046 0.00000 0.00907 0.00601 2.01781 A24 2.12328 -0.00163 0.00000 -0.07023 -0.06850 2.05479 A25 1.89546 0.00376 0.00000 0.08960 0.08413 1.97960 A26 1.60291 -0.00269 0.00000 0.00302 0.00016 1.60307 A27 1.58759 -0.00161 0.00000 -0.08067 -0.07850 1.50909 A28 2.06997 0.00107 0.00000 0.04631 0.04509 2.11507 A29 2.10462 -0.00051 0.00000 -0.00454 -0.00274 2.10188 A30 2.02477 -0.00047 0.00000 -0.05256 -0.05319 1.97158 D1 -0.07268 0.00052 0.00000 0.04006 0.04001 -0.03267 D2 2.94070 -0.00100 0.00000 -0.01770 -0.01761 2.92309 D3 -1.96316 -0.00095 0.00000 -0.00839 -0.00782 -1.97098 D4 1.05022 -0.00247 0.00000 -0.06615 -0.06544 0.98478 D5 2.63017 0.00246 0.00000 0.03299 0.03331 2.66348 D6 -0.63964 0.00094 0.00000 -0.02477 -0.02431 -0.66395 D7 -2.93447 0.00054 0.00000 0.15329 0.15496 -2.77951 D8 1.23555 -0.00041 0.00000 0.08039 0.08034 1.31589 D9 -0.79014 0.00022 0.00000 0.13645 0.13559 -0.65455 D10 -0.77693 0.00087 0.00000 0.14977 0.15221 -0.62472 D11 -2.89010 -0.00008 0.00000 0.07687 0.07760 -2.81250 D12 1.36740 0.00055 0.00000 0.13293 0.13285 1.50025 D13 1.35899 0.00004 0.00000 0.12617 0.12804 1.48704 D14 -0.75417 -0.00091 0.00000 0.05327 0.05343 -0.70074 D15 -2.77986 -0.00028 0.00000 0.10934 0.10868 -2.67118 D16 -3.01324 0.00114 0.00000 0.01450 0.01485 -2.99839 D17 -0.03189 0.00017 0.00000 0.01386 0.01433 -0.01756 D18 0.00186 -0.00036 0.00000 -0.04295 -0.04266 -0.04080 D19 2.98321 -0.00133 0.00000 -0.04359 -0.04317 2.94003 D20 0.62703 -0.00028 0.00000 -0.18837 -0.18915 0.43788 D21 -1.05342 0.00153 0.00000 -0.03997 -0.03942 -1.09284 D22 -2.92731 -0.00011 0.00000 -0.07909 -0.07876 -3.00607 D23 -2.67592 -0.00129 0.00000 -0.18933 -0.19001 -2.86594 D24 1.92681 0.00052 0.00000 -0.04094 -0.04028 1.88653 D25 0.05292 -0.00112 0.00000 -0.08005 -0.07963 -0.02670 D26 -3.13573 0.00179 0.00000 0.16651 0.16577 -2.96996 D27 1.03985 0.00095 0.00000 0.13154 0.12913 1.16898 D28 -1.12365 0.00219 0.00000 0.17158 0.17345 -0.95020 D29 1.05233 -0.00062 0.00000 0.16205 0.16023 1.21256 D30 -1.05528 -0.00146 0.00000 0.12709 0.12360 -0.93168 D31 3.06441 -0.00023 0.00000 0.16713 0.16792 -3.05085 D32 -0.97701 0.00018 0.00000 0.17026 0.16977 -0.80724 D33 -3.08462 -0.00066 0.00000 0.13529 0.13313 -2.95149 D34 1.03507 0.00057 0.00000 0.17534 0.17745 1.21252 D35 -0.16694 0.00137 0.00000 -0.14066 -0.14251 -0.30945 D36 1.62782 0.00096 0.00000 -0.05822 -0.05832 1.56951 D37 -1.95906 0.00108 0.00000 -0.09823 -0.09863 -2.05769 D38 -1.91735 0.00076 0.00000 -0.11812 -0.11834 -2.03569 D39 -0.12259 0.00035 0.00000 -0.03569 -0.03414 -0.15673 D40 2.57371 0.00047 0.00000 -0.07569 -0.07446 2.49926 D41 1.63064 0.00210 0.00000 -0.07253 -0.07349 1.55714 D42 -2.85778 0.00169 0.00000 0.00990 0.01070 -2.84708 D43 -0.16148 0.00181 0.00000 -0.03011 -0.02961 -0.19109 Item Value Threshold Converged? Maximum Force 0.008800 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.256370 0.001800 NO RMS Displacement 0.087893 0.001200 NO Predicted change in Energy=-2.390653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327256 -1.527291 -0.409515 2 1 0 0.597929 -2.575644 -0.605829 3 6 0 0.492810 -1.006110 0.870910 4 1 0 0.863961 -1.665901 1.672343 5 6 0 0.415790 0.372480 1.135274 6 1 0 0.688412 0.740699 2.136398 7 6 0 0.188782 1.271236 0.106073 8 1 0 -0.326766 0.953760 -0.812727 9 6 0 1.969843 0.838982 -0.969863 10 1 0 1.771852 1.706509 -1.617139 11 6 0 1.820014 -0.454755 -1.423707 12 1 0 1.358603 -0.666220 -2.399979 13 1 0 -0.416786 -1.099984 -1.098567 14 1 0 2.676532 1.013566 -0.141886 15 1 0 2.514733 -1.245082 -1.096285 16 1 0 0.251670 2.351667 0.276297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100385 0.000000 3 C 1.392309 2.157602 0.000000 4 H 2.154390 2.467483 1.102439 0.000000 5 C 2.450172 3.428710 1.405821 2.155064 0.000000 6 H 3.428686 4.304199 2.165886 2.457212 1.100980 7 C 2.848992 3.933534 2.421510 3.396445 1.385117 8 H 2.597294 3.654389 2.710614 3.802108 2.164251 9 C 2.934506 3.697883 2.995736 3.805084 2.657876 10 H 3.742014 4.553864 3.896747 4.797718 3.345790 11 C 2.099344 2.580812 2.707532 3.459254 3.033899 12 H 2.401471 2.728278 3.400564 4.222303 3.803394 13 H 1.100446 1.857420 2.171409 3.104596 2.802032 14 H 3.470832 4.173519 3.142210 3.708960 2.674524 15 H 2.310054 2.384341 2.831101 3.250759 3.464379 16 H 3.939843 5.017612 3.418534 4.297056 2.163782 6 7 8 9 10 6 H 0.000000 7 C 2.157155 0.000000 8 H 3.126231 1.100351 0.000000 9 C 3.361633 2.125243 2.304838 0.000000 10 H 4.024384 2.380133 2.370212 1.100350 0.000000 11 C 3.922241 2.824922 2.639294 1.379194 2.170437 12 H 4.796592 3.376761 2.825628 2.164366 2.532480 13 H 3.882600 2.727738 2.075494 3.077686 3.596589 14 H 3.036058 2.513320 3.077889 1.102468 1.864132 15 H 4.210583 3.631469 3.604084 2.157825 3.087887 16 H 2.499187 1.095565 1.864056 2.606386 2.512425 11 12 13 14 15 11 C 0.000000 12 H 1.100330 0.000000 13 H 2.350598 2.243620 0.000000 14 H 2.129003 3.107668 3.866646 0.000000 15 H 1.102023 1.836120 2.935108 2.457345 0.000000 16 H 3.636718 4.182750 3.775047 2.800954 4.465650 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 0.533015 -1.414376 0.449644 2 1 0 0.529022 -2.489658 0.215974 3 6 0 1.306500 -0.549734 -0.320188 4 1 0 1.925716 -0.966052 -1.131744 5 6 0 1.165177 0.847187 -0.249676 6 1 0 1.703347 1.476092 -0.975628 7 6 0 0.219777 1.413906 0.589131 8 1 0 -0.135848 0.874212 1.479655 9 6 0 -1.474651 0.562520 -0.370408 10 1 0 -2.125190 1.210672 0.235782 11 6 0 -1.383953 -0.794309 -0.140267 12 1 0 -1.844532 -1.253707 0.747171 13 1 0 0.271212 -1.160955 1.488017 14 1 0 -1.253957 0.926209 -1.387492 15 1 0 -1.277841 -1.497370 -0.982229 16 1 0 0.012879 2.489392 0.561080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384917 3.9148965 2.4816816 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 142.3605557763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995862 -0.007136 0.004720 -0.090475 Ang= -10.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115000835713 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001506315 0.008321793 0.012381687 2 1 -0.000446569 0.001296470 -0.000169799 3 6 0.000441719 0.003556653 -0.004265540 4 1 -0.000100971 0.000449260 -0.000249976 5 6 -0.004137332 -0.007428638 -0.006935449 6 1 -0.000792214 -0.000844257 -0.000212492 7 6 0.008118827 -0.006607493 0.001555061 8 1 -0.005891347 0.003149771 0.001544227 9 6 0.002045091 0.002122801 0.002195592 10 1 -0.001577815 -0.001396121 0.000709050 11 6 0.004885671 -0.010441735 -0.006628993 12 1 -0.000282729 0.003055783 -0.001167666 13 1 -0.000141092 -0.000331538 -0.000281500 14 1 -0.002024423 0.002917301 -0.000541261 15 1 0.001545023 0.001571395 0.001703270 16 1 -0.000135524 0.000608555 0.000363789 ------------------------------------------------------------------- Cartesian Forces: Max 0.012381687 RMS 0.003995596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010994510 RMS 0.002344357 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07531 -0.00214 0.00604 0.01066 0.01241 Eigenvalues --- 0.01560 0.01793 0.01900 0.02543 0.02626 Eigenvalues --- 0.03090 0.03553 0.03636 0.04018 0.04228 Eigenvalues --- 0.04444 0.05006 0.05475 0.05807 0.07197 Eigenvalues --- 0.07780 0.08242 0.09396 0.09698 0.11043 Eigenvalues --- 0.11758 0.12016 0.14326 0.33817 0.34085 Eigenvalues --- 0.34123 0.34292 0.34780 0.35267 0.38120 Eigenvalues --- 0.38638 0.38738 0.39023 0.45824 0.75703 Eigenvalues --- 0.77225 0.85545 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 0.60209 0.52741 -0.20292 -0.19041 0.17032 D20 D5 D6 D36 A26 1 -0.16448 0.14607 0.13145 -0.12921 -0.12299 RFO step: Lambda0=2.445456320D-06 Lambda=-4.33945835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08956828 RMS(Int)= 0.00452692 Iteration 2 RMS(Cart)= 0.00553035 RMS(Int)= 0.00142006 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00142004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07943 -0.00131 0.00000 -0.00171 -0.00171 2.07772 R2 2.63108 -0.00996 0.00000 -0.01571 -0.01483 2.61626 R3 3.96718 0.00350 0.00000 0.03247 0.03235 3.99953 R4 2.07954 0.00014 0.00000 0.00079 0.00079 2.08033 R5 2.08331 -0.00048 0.00000 -0.00071 -0.00071 2.08259 R6 2.65662 -0.01099 0.00000 -0.01494 -0.01368 2.64293 R7 2.08055 -0.00067 0.00000 0.00124 0.00124 2.08179 R8 2.61749 -0.00484 0.00000 -0.00542 -0.00500 2.61249 R9 2.07936 0.00056 0.00000 0.00042 0.00042 2.07978 R10 4.01613 0.00022 0.00000 -0.00364 -0.00438 4.01175 R11 2.07032 0.00065 0.00000 0.00454 0.00454 2.07485 R12 2.07936 -0.00123 0.00000 -0.00038 -0.00038 2.07898 R13 2.60630 0.00345 0.00000 0.00903 0.00778 2.61407 R14 2.08336 -0.00124 0.00000 -0.00376 -0.00376 2.07960 R15 2.07932 0.00057 0.00000 0.00043 0.00043 2.07975 R16 2.08252 0.00035 0.00000 -0.00317 -0.00317 2.07935 A1 2.08455 -0.00090 0.00000 0.00359 0.00457 2.08912 A2 1.79840 -0.00297 0.00000 -0.02107 -0.02000 1.77840 A3 2.00926 -0.00002 0.00000 -0.00491 -0.00516 2.00409 A4 1.74009 0.00452 0.00000 0.00695 0.00435 1.74445 A5 2.10701 0.00037 0.00000 0.00695 0.00641 2.11341 A6 1.55069 -0.00039 0.00000 0.00051 0.00131 1.55200 A7 2.07664 0.00062 0.00000 0.00680 0.00763 2.08427 A8 2.13353 -0.00117 0.00000 -0.00909 -0.01094 2.12259 A9 2.05854 0.00062 0.00000 0.00419 0.00508 2.06362 A10 2.07761 -0.00157 0.00000 -0.00958 -0.00854 2.06908 A11 2.10081 0.00156 0.00000 0.01475 0.01242 2.11323 A12 2.09350 0.00006 0.00000 -0.00651 -0.00530 2.08819 A13 2.10601 -0.00016 0.00000 0.01077 0.00761 2.11362 A14 1.67785 0.00079 0.00000 0.04286 0.04024 1.71809 A15 2.11186 0.00021 0.00000 -0.01503 -0.01397 2.09789 A16 1.48191 0.00396 0.00000 0.04999 0.04983 1.53175 A17 2.02770 -0.00118 0.00000 -0.01512 -0.01531 2.01239 A18 1.80404 -0.00087 0.00000 -0.02474 -0.02312 1.78093 A19 1.55745 -0.00065 0.00000 0.00301 0.00602 1.56347 A20 1.84039 0.00080 0.00000 0.05932 0.05322 1.89361 A21 1.69589 -0.00169 0.00000 -0.07716 -0.07481 1.62108 A22 2.12521 -0.00019 0.00000 -0.02464 -0.02392 2.10128 A23 2.01781 -0.00063 0.00000 -0.00078 -0.00170 2.01611 A24 2.05479 0.00140 0.00000 0.02890 0.02982 2.08461 A25 1.97960 -0.00705 0.00000 -0.03037 -0.03683 1.94276 A26 1.60307 0.00418 0.00000 -0.02036 -0.01894 1.58414 A27 1.50909 0.00375 0.00000 0.04771 0.05030 1.55939 A28 2.11507 -0.00113 0.00000 -0.01967 -0.01957 2.09550 A29 2.10188 -0.00046 0.00000 -0.00164 -0.00132 2.10057 A30 1.97158 0.00172 0.00000 0.02801 0.02805 1.99963 D1 -0.03267 0.00083 0.00000 0.00373 0.00358 -0.02909 D2 2.92309 0.00137 0.00000 0.01629 0.01573 2.93882 D3 -1.97098 0.00178 0.00000 0.02325 0.02317 -1.94781 D4 0.98478 0.00232 0.00000 0.03581 0.03532 1.02010 D5 2.66348 -0.00059 0.00000 0.01690 0.01752 2.68100 D6 -0.66395 -0.00005 0.00000 0.02946 0.02967 -0.63428 D7 -2.77951 -0.00071 0.00000 -0.16212 -0.16111 -2.94062 D8 1.31589 0.00072 0.00000 -0.11781 -0.11811 1.19778 D9 -0.65455 -0.00082 0.00000 -0.14739 -0.14720 -0.80175 D10 -0.62472 -0.00099 0.00000 -0.16304 -0.16158 -0.78630 D11 -2.81250 0.00043 0.00000 -0.11873 -0.11858 -2.93108 D12 1.50025 -0.00110 0.00000 -0.14831 -0.14767 1.35258 D13 1.48704 -0.00032 0.00000 -0.15532 -0.15445 1.33259 D14 -0.70074 0.00110 0.00000 -0.11101 -0.11145 -0.81219 D15 -2.67118 -0.00044 0.00000 -0.14059 -0.14054 -2.81172 D16 -2.99839 0.00023 0.00000 0.01368 0.01436 -2.98403 D17 -0.01756 0.00054 0.00000 0.00359 0.00402 -0.01354 D18 -0.04080 0.00076 0.00000 0.02640 0.02666 -0.01414 D19 2.94003 0.00107 0.00000 0.01631 0.01632 2.95635 D20 0.43788 0.00387 0.00000 0.11963 0.11962 0.55750 D21 -1.09284 -0.00120 0.00000 0.03521 0.03612 -1.05672 D22 -3.00607 -0.00074 0.00000 0.04115 0.04189 -2.96418 D23 -2.86594 0.00403 0.00000 0.10919 0.10890 -2.75704 D24 1.88653 -0.00103 0.00000 0.02478 0.02539 1.91192 D25 -0.02670 -0.00058 0.00000 0.03071 0.03116 0.00446 D26 -2.96996 -0.00077 0.00000 -0.17038 -0.17043 -3.14040 D27 1.16898 -0.00048 0.00000 -0.15512 -0.15685 1.01212 D28 -0.95020 -0.00157 0.00000 -0.17430 -0.17389 -1.12408 D29 1.21256 -0.00086 0.00000 -0.18310 -0.18369 1.02887 D30 -0.93168 -0.00058 0.00000 -0.16784 -0.17012 -1.10179 D31 -3.05085 -0.00167 0.00000 -0.18703 -0.18715 3.04518 D32 -0.80724 -0.00051 0.00000 -0.17821 -0.17806 -0.98531 D33 -2.95149 -0.00023 0.00000 -0.16295 -0.16449 -3.11597 D34 1.21252 -0.00131 0.00000 -0.18214 -0.18152 1.03101 D35 -0.30945 0.00051 0.00000 0.18079 0.17997 -0.12948 D36 1.56951 -0.00008 0.00000 0.11738 0.11660 1.68611 D37 -2.05769 0.00071 0.00000 0.14102 0.14146 -1.91623 D38 -2.03569 0.00085 0.00000 0.14661 0.14703 -1.88865 D39 -0.15673 0.00026 0.00000 0.08319 0.08367 -0.07306 D40 2.49926 0.00106 0.00000 0.10684 0.10853 2.60779 D41 1.55714 -0.00042 0.00000 0.13756 0.13649 1.69363 D42 -2.84708 -0.00101 0.00000 0.07414 0.07312 -2.77396 D43 -0.19109 -0.00022 0.00000 0.09779 0.09798 -0.09311 Item Value Threshold Converged? Maximum Force 0.010995 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.275716 0.001800 NO RMS Displacement 0.089170 0.001200 NO Predicted change in Energy=-3.283979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305043 -1.503875 -0.426571 2 1 0 0.537075 -2.555056 -0.650257 3 6 0 0.469205 -1.024388 0.861794 4 1 0 0.805073 -1.710559 1.656087 5 6 0 0.420025 0.343995 1.146632 6 1 0 0.705036 0.682334 2.155542 7 6 0 0.220267 1.274879 0.144246 8 1 0 -0.391505 1.036714 -0.739088 9 6 0 1.935081 0.841384 -1.029767 10 1 0 1.636717 1.626116 -1.740753 11 6 0 1.889206 -0.491146 -1.398282 12 1 0 1.488260 -0.777526 -2.382382 13 1 0 -0.400182 -1.027493 -1.124872 14 1 0 2.627540 1.159469 -0.235806 15 1 0 2.598796 -1.212407 -0.965820 16 1 0 0.348997 2.345471 0.351097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099480 0.000000 3 C 1.384464 2.152637 0.000000 4 H 2.151793 2.470672 1.102061 0.000000 5 C 2.429570 3.412771 1.398579 2.151510 0.000000 6 H 3.406876 4.287354 2.154600 2.446507 1.101636 7 C 2.838043 3.924283 2.421461 3.397131 1.382471 8 H 2.652817 3.710925 2.748051 3.836166 2.166652 9 C 2.919094 3.692459 3.034452 3.873389 2.698056 10 H 3.646543 4.458766 3.893778 4.833586 3.385435 11 C 2.116462 2.578279 2.721891 3.462872 3.054921 12 H 2.398495 2.657935 3.409411 4.200776 3.853943 13 H 1.100866 1.853957 2.168567 3.106920 2.777310 14 H 3.538895 4.282465 3.260731 3.890720 2.729333 15 H 2.374246 2.480520 2.812593 3.215586 3.410555 16 H 3.927361 5.005322 3.410457 4.285135 2.154955 6 7 8 9 10 6 H 0.000000 7 C 2.152074 0.000000 8 H 3.115584 1.100575 0.000000 9 C 3.418260 2.122925 2.352797 0.000000 10 H 4.115807 2.383888 2.337609 1.100148 0.000000 11 C 3.925427 2.878123 2.823214 1.383309 2.159591 12 H 4.830878 3.493425 3.086325 2.156406 2.492233 13 H 3.860845 2.701209 2.099966 2.992524 3.401457 14 H 3.105193 2.439820 3.063167 1.100478 1.861278 15 H 4.113304 3.616108 3.748580 2.159320 3.095696 16 H 2.479680 1.097965 1.857334 2.585484 2.559596 11 12 13 14 15 11 C 0.000000 12 H 1.100556 0.000000 13 H 2.367217 2.282548 0.000000 14 H 2.149655 3.107683 3.839314 0.000000 15 H 1.100345 1.851772 3.008880 2.481842 0.000000 16 H 3.671371 4.303828 3.757212 2.634922 4.410710 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 0.422768 -1.423855 0.483123 2 1 0 0.336702 -2.504427 0.299239 3 6 0 1.270531 -0.660067 -0.300883 4 1 0 1.871507 -1.149850 -1.084133 5 6 0 1.238025 0.737768 -0.268907 6 1 0 1.823497 1.295271 -1.017249 7 6 0 0.342303 1.412485 0.539589 8 1 0 0.017140 0.991266 1.502973 9 6 0 -1.458893 0.665884 -0.300109 10 1 0 -2.034168 1.269914 0.417199 11 6 0 -1.449089 -0.714026 -0.203688 12 1 0 -1.961610 -1.211864 0.633392 13 1 0 0.147287 -1.104661 1.500045 14 1 0 -1.267248 1.141421 -1.273859 15 1 0 -1.338742 -1.333721 -1.106218 16 1 0 0.211767 2.497524 0.433863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3645829 3.8620324 2.4517827 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 142.1632981365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.003841 -0.002005 0.037511 Ang= 4.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112067332083 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -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 -0.000635813 0.002066474 0.003131656 2 1 -0.000140729 0.000428409 -0.000208867 3 6 -0.000052218 0.000078473 -0.001270568 4 1 0.000331036 0.000118213 -0.000096946 5 6 -0.001057364 -0.000990529 -0.001585744 6 1 -0.000053370 -0.000211357 0.000004868 7 6 0.002316998 -0.001948089 -0.000061197 8 1 -0.001373759 0.000933616 0.000527215 9 6 -0.000099519 -0.001416627 0.000641471 10 1 -0.000539814 -0.000307271 0.000414725 11 6 0.001476285 -0.001324782 -0.001348448 12 1 0.000212009 0.000775231 -0.000339671 13 1 0.000452000 0.000217018 -0.000100095 14 1 -0.000600281 0.000681930 -0.000615070 15 1 -0.000096302 0.000734599 0.000953104 16 1 -0.000139158 0.000164692 -0.000046435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131656 RMS 0.000977044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628599 RMS 0.000579077 Search for a saddle point. Step number 19 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07553 0.00166 0.00558 0.00858 0.01179 Eigenvalues --- 0.01558 0.01778 0.01905 0.02553 0.02715 Eigenvalues --- 0.03073 0.03565 0.03691 0.04145 0.04225 Eigenvalues --- 0.04466 0.05220 0.05535 0.05823 0.07243 Eigenvalues --- 0.07775 0.08296 0.09466 0.09968 0.11253 Eigenvalues --- 0.11777 0.12051 0.14400 0.33817 0.34106 Eigenvalues --- 0.34150 0.34298 0.34788 0.35274 0.38126 Eigenvalues --- 0.38649 0.38742 0.39025 0.46041 0.75974 Eigenvalues --- 0.77604 0.85981 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 -0.60114 -0.53000 0.20460 0.19033 -0.16893 D20 D5 D36 D6 A16 1 0.16401 -0.14433 0.13407 -0.12950 0.12143 RFO step: Lambda0=1.973327213D-07 Lambda=-6.60686137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04367789 RMS(Int)= 0.00108076 Iteration 2 RMS(Cart)= 0.00130657 RMS(Int)= 0.00028733 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00028733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 -0.00040 0.00000 -0.00131 -0.00131 2.07640 R2 2.61626 -0.00263 0.00000 -0.00583 -0.00568 2.61058 R3 3.99953 0.00045 0.00000 0.00938 0.00926 4.00880 R4 2.08033 -0.00013 0.00000 -0.00108 -0.00108 2.07925 R5 2.08259 -0.00004 0.00000 0.00000 0.00000 2.08259 R6 2.64293 -0.00215 0.00000 -0.00190 -0.00160 2.64133 R7 2.08179 -0.00007 0.00000 0.00081 0.00081 2.08260 R8 2.61249 -0.00128 0.00000 -0.00218 -0.00203 2.61047 R9 2.07978 0.00014 0.00000 0.00055 0.00055 2.08034 R10 4.01175 -0.00051 0.00000 -0.00648 -0.00656 4.00518 R11 2.07485 0.00014 0.00000 0.00144 0.00144 2.07629 R12 2.07898 -0.00034 0.00000 0.00025 0.00025 2.07923 R13 2.61407 -0.00102 0.00000 -0.00020 -0.00050 2.61358 R14 2.07960 -0.00062 0.00000 -0.00256 -0.00256 2.07704 R15 2.07975 0.00002 0.00000 -0.00129 -0.00129 2.07846 R16 2.07935 -0.00017 0.00000 -0.00152 -0.00152 2.07783 A1 2.08912 -0.00024 0.00000 0.00294 0.00313 2.09225 A2 1.77840 -0.00075 0.00000 -0.00551 -0.00525 1.77314 A3 2.00409 0.00000 0.00000 -0.00194 -0.00205 2.00204 A4 1.74445 0.00094 0.00000 -0.00649 -0.00707 1.73738 A5 2.11341 0.00027 0.00000 0.00678 0.00655 2.11997 A6 1.55200 -0.00031 0.00000 -0.00671 -0.00648 1.54552 A7 2.08427 0.00018 0.00000 0.00246 0.00265 2.08693 A8 2.12259 -0.00043 0.00000 -0.00568 -0.00619 2.11640 A9 2.06362 0.00024 0.00000 0.00106 0.00127 2.06488 A10 2.06908 -0.00032 0.00000 -0.00496 -0.00475 2.06433 A11 2.11323 0.00013 0.00000 0.00322 0.00273 2.11596 A12 2.08819 0.00019 0.00000 -0.00003 0.00018 2.08837 A13 2.11362 -0.00006 0.00000 0.00242 0.00208 2.11570 A14 1.71809 -0.00003 0.00000 0.00520 0.00478 1.72287 A15 2.09789 0.00011 0.00000 0.00026 0.00048 2.09837 A16 1.53175 0.00104 0.00000 0.01862 0.01870 1.55044 A17 2.01239 -0.00038 0.00000 -0.01022 -0.01028 2.00211 A18 1.78093 -0.00010 0.00000 -0.00310 -0.00292 1.77800 A19 1.56347 -0.00043 0.00000 -0.00246 -0.00194 1.56154 A20 1.89361 0.00062 0.00000 0.02460 0.02336 1.91697 A21 1.62108 -0.00053 0.00000 -0.03088 -0.03044 1.59064 A22 2.10128 -0.00007 0.00000 -0.00698 -0.00676 2.09453 A23 2.01611 -0.00022 0.00000 -0.00720 -0.00741 2.00870 A24 2.08461 0.00040 0.00000 0.01641 0.01650 2.10111 A25 1.94276 -0.00165 0.00000 -0.02067 -0.02205 1.92071 A26 1.58414 0.00108 0.00000 0.00018 0.00065 1.58479 A27 1.55939 0.00069 0.00000 0.01208 0.01252 1.57191 A28 2.09550 -0.00042 0.00000 -0.00073 -0.00055 2.09495 A29 2.10057 -0.00007 0.00000 -0.00870 -0.00874 2.09183 A30 1.99963 0.00055 0.00000 0.01507 0.01499 2.01462 D1 -0.02909 0.00022 0.00000 0.02189 0.02182 -0.00726 D2 2.93882 0.00017 0.00000 0.00737 0.00725 2.94607 D3 -1.94781 0.00059 0.00000 0.03178 0.03173 -1.91608 D4 1.02010 0.00054 0.00000 0.01726 0.01716 1.03726 D5 2.68100 0.00031 0.00000 0.04225 0.04240 2.72340 D6 -0.63428 0.00026 0.00000 0.02773 0.02783 -0.60645 D7 -2.94062 -0.00030 0.00000 -0.07799 -0.07775 -3.01838 D8 1.19778 0.00010 0.00000 -0.07172 -0.07174 1.12604 D9 -0.80175 -0.00044 0.00000 -0.08690 -0.08689 -0.88864 D10 -0.78630 -0.00047 0.00000 -0.07912 -0.07874 -0.86504 D11 -2.93108 -0.00007 0.00000 -0.07286 -0.07273 -3.00381 D12 1.35258 -0.00062 0.00000 -0.08804 -0.08788 1.26469 D13 1.33259 -0.00017 0.00000 -0.07407 -0.07385 1.25873 D14 -0.81219 0.00023 0.00000 -0.06780 -0.06784 -0.88003 D15 -2.81172 -0.00032 0.00000 -0.08298 -0.08299 -2.89471 D16 -2.98403 0.00025 0.00000 0.02443 0.02447 -2.95956 D17 -0.01354 0.00029 0.00000 0.01256 0.01259 -0.00095 D18 -0.01414 0.00020 0.00000 0.01022 0.01022 -0.00392 D19 2.95635 0.00024 0.00000 -0.00165 -0.00165 2.95470 D20 0.55750 0.00096 0.00000 0.03022 0.03018 0.58768 D21 -1.05672 -0.00023 0.00000 0.00464 0.00473 -1.05199 D22 -2.96418 -0.00013 0.00000 0.00483 0.00490 -2.95928 D23 -2.75704 0.00095 0.00000 0.01775 0.01767 -2.73937 D24 1.91192 -0.00024 0.00000 -0.00783 -0.00778 1.90415 D25 0.00446 -0.00014 0.00000 -0.00764 -0.00761 -0.00315 D26 -3.14040 -0.00012 0.00000 -0.06975 -0.06992 3.07287 D27 1.01212 0.00000 0.00000 -0.06624 -0.06669 0.94544 D28 -1.12408 -0.00038 0.00000 -0.07758 -0.07762 -1.20171 D29 1.02887 -0.00022 0.00000 -0.07522 -0.07526 0.95361 D30 -1.10179 -0.00009 0.00000 -0.07171 -0.07203 -1.17383 D31 3.04518 -0.00047 0.00000 -0.08304 -0.08297 2.96222 D32 -0.98531 -0.00005 0.00000 -0.06862 -0.06865 -1.05396 D33 -3.11597 0.00008 0.00000 -0.06512 -0.06542 3.10179 D34 1.03101 -0.00030 0.00000 -0.07645 -0.07636 0.95465 D35 -0.12948 0.00001 0.00000 0.08280 0.08272 -0.04676 D36 1.68611 0.00002 0.00000 0.06828 0.06812 1.75423 D37 -1.91623 0.00030 0.00000 0.08616 0.08627 -1.82996 D38 -1.88865 0.00017 0.00000 0.07276 0.07286 -1.81580 D39 -0.07306 0.00018 0.00000 0.05824 0.05826 -0.01480 D40 2.60779 0.00046 0.00000 0.07612 0.07641 2.68419 D41 1.69363 -0.00005 0.00000 0.06875 0.06859 1.76222 D42 -2.77396 -0.00004 0.00000 0.05423 0.05399 -2.71997 D43 -0.09311 0.00024 0.00000 0.07211 0.07214 -0.02097 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.161794 0.001800 NO RMS Displacement 0.043680 0.001200 NO Predicted change in Energy=-3.837183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288424 -1.489938 -0.439352 2 1 0 0.496795 -2.541669 -0.679714 3 6 0 0.459319 -1.032468 0.852910 4 1 0 0.797733 -1.729706 1.636412 5 6 0 0.429721 0.333280 1.148731 6 1 0 0.742532 0.656453 2.154842 7 6 0 0.229539 1.276347 0.159380 8 1 0 -0.418004 1.066963 -0.705925 9 6 0 1.913888 0.836066 -1.049421 10 1 0 1.570051 1.581406 -1.782134 11 6 0 1.916978 -0.507220 -1.378640 12 1 0 1.562696 -0.832359 -2.367829 13 1 0 -0.387739 -0.982456 -1.143560 14 1 0 2.595607 1.220950 -0.277934 15 1 0 2.618832 -1.191285 -0.880202 16 1 0 0.378264 2.343548 0.374235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098785 0.000000 3 C 1.381457 2.151285 0.000000 4 H 2.150739 2.472708 1.102062 0.000000 5 C 2.422002 3.407791 1.397731 2.151552 0.000000 6 H 3.397506 4.280546 2.151207 2.442451 1.102067 7 C 2.830951 3.918258 2.421654 3.397178 1.381399 8 H 2.666055 3.722871 2.758129 3.845246 2.167182 9 C 2.902519 3.681566 3.037442 3.878490 2.699522 10 H 3.588703 4.400790 3.874212 4.821451 3.383510 11 C 2.121364 2.577673 2.716702 3.440599 3.050570 12 H 2.403165 2.628235 3.410373 4.174248 3.874086 13 H 1.100292 1.851674 2.169308 3.113192 2.766586 14 H 3.563434 4.327093 3.304606 3.950118 2.741239 15 H 2.390469 2.523246 2.773517 3.152720 3.351578 16 H 3.919900 4.999020 3.410745 4.284909 2.154918 6 7 8 9 10 6 H 0.000000 7 C 2.151580 0.000000 8 H 3.114378 1.100867 0.000000 9 C 3.416378 2.119452 2.368338 0.000000 10 H 4.127967 2.378973 2.318457 1.100283 0.000000 11 C 3.901148 2.897252 2.895296 1.383045 2.155348 12 H 4.831541 3.551160 3.208197 2.155268 2.483819 13 H 3.852660 2.679716 2.095844 2.934855 3.288482 14 H 3.109814 2.406780 3.047743 1.099122 1.855886 15 H 4.018225 3.588685 3.788461 2.153076 3.098587 16 H 2.479828 1.098727 1.852149 2.580201 2.578981 11 12 13 14 15 11 C 0.000000 12 H 1.099876 0.000000 13 H 2.364917 2.307718 0.000000 14 H 2.158393 3.106549 3.808498 0.000000 15 H 1.099539 1.859378 3.025299 2.486392 0.000000 16 H 3.683353 4.359837 3.735340 2.569467 4.369074 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 0.376200 -1.422054 0.505054 2 1 0 0.256409 -2.503303 0.350527 3 6 0 1.248691 -0.705614 -0.291124 4 1 0 1.824590 -1.226945 -1.072850 5 6 0 1.257553 0.692061 -0.282241 6 1 0 1.843297 1.215372 -1.055288 7 6 0 0.393199 1.408793 0.522401 8 1 0 0.086583 1.030431 1.509688 9 6 0 -1.441914 0.703725 -0.269633 10 1 0 -1.982267 1.282813 0.494107 11 6 0 -1.467316 -0.678675 -0.235905 12 1 0 -2.015985 -1.199842 0.562263 13 1 0 0.086214 -1.065407 1.504731 14 1 0 -1.262323 1.233541 -1.215736 15 1 0 -1.326721 -1.251475 -1.163870 16 1 0 0.291715 2.495393 0.395120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3699001 3.8648814 2.4565535 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 142.2195495734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.001699 -0.000590 0.015238 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111704346507 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -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 -0.000651351 -0.000353697 0.000625553 2 1 -0.000041244 -0.000158520 -0.000149770 3 6 0.000589296 -0.000480706 -0.000662781 4 1 -0.000306191 0.000006632 0.000041045 5 6 0.000005830 0.000833549 0.000178516 6 1 -0.000367638 0.000071213 -0.000001176 7 6 -0.000648696 -0.000602025 0.000616311 8 1 -0.000218571 0.000138764 0.000132045 9 6 -0.000229644 -0.000493525 -0.001691363 10 1 0.000082770 -0.000016705 -0.000313655 11 6 0.001430438 0.001656841 0.000930684 12 1 -0.000135721 -0.000076109 0.000113510 13 1 -0.000242069 0.000241177 0.000058674 14 1 0.000369904 -0.000428685 0.000115675 15 1 0.000147254 -0.000236210 -0.000160398 16 1 0.000215633 -0.000101992 0.000167130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691363 RMS 0.000536517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126535 RMS 0.000259270 Search for a saddle point. Step number 20 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 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07574 0.00061 0.00595 0.00950 0.01252 Eigenvalues --- 0.01564 0.01762 0.01860 0.02406 0.02706 Eigenvalues --- 0.03066 0.03543 0.03681 0.04139 0.04221 Eigenvalues --- 0.04465 0.05203 0.05531 0.05821 0.07259 Eigenvalues --- 0.07784 0.08306 0.09492 0.10013 0.11279 Eigenvalues --- 0.11745 0.12050 0.14432 0.33815 0.34106 Eigenvalues --- 0.34157 0.34300 0.34790 0.35276 0.38128 Eigenvalues --- 0.38650 0.38742 0.39025 0.46122 0.76042 Eigenvalues --- 0.77623 0.86090 Eigenvectors required to have negative eigenvalues: R3 R10 D23 D42 D40 1 0.60255 0.52819 -0.19613 -0.19533 0.17661 D20 D5 D6 D36 D38 1 -0.16873 0.15149 0.13252 -0.12784 0.12388 RFO step: Lambda0=1.741019379D-05 Lambda=-3.51318140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05650091 RMS(Int)= 0.00175680 Iteration 2 RMS(Cart)= 0.00230900 RMS(Int)= 0.00073712 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00073712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07640 0.00018 0.00000 -0.00180 -0.00180 2.07461 R2 2.61058 -0.00037 0.00000 0.00365 0.00375 2.61433 R3 4.00880 0.00094 0.00000 0.00325 0.00318 4.01198 R4 2.07925 0.00022 0.00000 0.00226 0.00226 2.08151 R5 2.08259 -0.00007 0.00000 -0.00104 -0.00104 2.08155 R6 2.64133 0.00035 0.00000 0.00253 0.00275 2.64408 R7 2.08260 -0.00008 0.00000 -0.00042 -0.00042 2.08219 R8 2.61047 -0.00050 0.00000 0.00387 0.00400 2.61446 R9 2.08034 0.00000 0.00000 -0.00095 -0.00095 2.07938 R10 4.00518 0.00112 0.00000 -0.00602 -0.00609 3.99909 R11 2.07629 -0.00004 0.00000 -0.00127 -0.00127 2.07502 R12 2.07923 0.00017 0.00000 0.00014 0.00014 2.07938 R13 2.61358 -0.00113 0.00000 -0.00269 -0.00291 2.61067 R14 2.07704 0.00016 0.00000 0.00290 0.00290 2.07994 R15 2.07846 -0.00004 0.00000 0.00255 0.00255 2.08101 R16 2.07783 0.00017 0.00000 -0.00116 -0.00116 2.07667 A1 2.09225 0.00002 0.00000 0.01562 0.01575 2.10800 A2 1.77314 0.00001 0.00000 0.00906 0.01034 1.78348 A3 2.00204 0.00004 0.00000 0.01463 0.01450 2.01654 A4 1.73738 0.00009 0.00000 -0.03132 -0.03266 1.70472 A5 2.11997 -0.00010 0.00000 -0.02699 -0.02686 2.09311 A6 1.54552 -0.00001 0.00000 0.01389 0.01319 1.55871 A7 2.08693 0.00006 0.00000 0.00686 0.00669 2.09361 A8 2.11640 -0.00003 0.00000 -0.00262 -0.00302 2.11338 A9 2.06488 0.00000 0.00000 0.00277 0.00245 2.06733 A10 2.06433 0.00022 0.00000 0.00370 0.00363 2.06796 A11 2.11596 -0.00026 0.00000 0.00382 0.00359 2.11955 A12 2.08837 0.00005 0.00000 -0.00404 -0.00404 2.08433 A13 2.11570 0.00005 0.00000 -0.00950 -0.00929 2.10641 A14 1.72287 0.00036 0.00000 0.02977 0.02814 1.75101 A15 2.09837 -0.00021 0.00000 -0.00482 -0.00471 2.09365 A16 1.55044 -0.00005 0.00000 -0.00627 -0.00612 1.54432 A17 2.00211 0.00007 0.00000 0.01011 0.00994 2.01206 A18 1.77800 -0.00010 0.00000 -0.01436 -0.01309 1.76491 A19 1.56154 0.00025 0.00000 0.04429 0.04554 1.60708 A20 1.91697 -0.00021 0.00000 -0.00110 -0.00442 1.91255 A21 1.59064 0.00024 0.00000 -0.01973 -0.01868 1.57195 A22 2.09453 0.00005 0.00000 0.00163 0.00139 2.09592 A23 2.00870 0.00023 0.00000 0.00651 0.00652 2.01522 A24 2.10111 -0.00036 0.00000 -0.01680 -0.01658 2.08453 A25 1.92071 0.00013 0.00000 0.00909 0.00537 1.92608 A26 1.58479 -0.00024 0.00000 -0.05407 -0.05302 1.53177 A27 1.57191 0.00006 0.00000 0.04064 0.04125 1.61316 A28 2.09495 -0.00015 0.00000 -0.01086 -0.01100 2.08395 A29 2.09183 0.00025 0.00000 0.02429 0.02405 2.11588 A30 2.01462 -0.00009 0.00000 -0.01279 -0.01221 2.00240 D1 -0.00726 -0.00008 0.00000 -0.01870 -0.01898 -0.02625 D2 2.94607 0.00008 0.00000 0.02524 0.02440 2.97047 D3 -1.91608 -0.00016 0.00000 -0.01472 -0.01532 -1.93140 D4 1.03726 0.00000 0.00000 0.02922 0.02806 1.06532 D5 2.72340 -0.00018 0.00000 -0.00591 -0.00593 2.71747 D6 -0.60645 -0.00002 0.00000 0.03804 0.03745 -0.56900 D7 -3.01838 -0.00029 0.00000 -0.13097 -0.13115 3.13366 D8 1.12604 -0.00005 0.00000 -0.09748 -0.09783 1.02820 D9 -0.88864 0.00004 0.00000 -0.08491 -0.08450 -0.97314 D10 -0.86504 -0.00023 0.00000 -0.12230 -0.12249 -0.98754 D11 -3.00381 0.00000 0.00000 -0.08881 -0.08918 -3.09299 D12 1.26469 0.00010 0.00000 -0.07624 -0.07584 1.18885 D13 1.25873 -0.00033 0.00000 -0.14953 -0.14979 1.10894 D14 -0.88003 -0.00009 0.00000 -0.11604 -0.11647 -0.99651 D15 -2.89471 0.00000 0.00000 -0.10347 -0.10314 -2.99785 D16 -2.95956 -0.00012 0.00000 -0.04083 -0.04031 -2.99987 D17 -0.00095 -0.00007 0.00000 -0.01952 -0.01962 -0.02057 D18 -0.00392 0.00005 0.00000 0.00302 0.00289 -0.00102 D19 2.95470 0.00009 0.00000 0.02433 0.02358 2.97828 D20 0.58768 0.00025 0.00000 0.03865 0.03895 0.62663 D21 -1.05199 0.00008 0.00000 0.02954 0.03091 -1.02109 D22 -2.95928 0.00003 0.00000 0.02876 0.02970 -2.92958 D23 -2.73937 0.00031 0.00000 0.06106 0.06062 -2.67875 D24 1.90415 0.00014 0.00000 0.05195 0.05258 1.95673 D25 -0.00315 0.00010 0.00000 0.05118 0.05138 0.04823 D26 3.07287 0.00000 0.00000 -0.10268 -0.10230 2.97057 D27 0.94544 -0.00011 0.00000 -0.12277 -0.12247 0.82297 D28 -1.20171 0.00024 0.00000 -0.09537 -0.09533 -1.29703 D29 0.95361 -0.00007 0.00000 -0.09408 -0.09382 0.85979 D30 -1.17383 -0.00018 0.00000 -0.11416 -0.11399 -1.28782 D31 2.96222 0.00016 0.00000 -0.08676 -0.08685 2.87537 D32 -1.05396 -0.00012 0.00000 -0.10196 -0.10177 -1.15572 D33 3.10179 -0.00023 0.00000 -0.12205 -0.12193 2.97986 D34 0.95465 0.00011 0.00000 -0.09464 -0.09480 0.85985 D35 -0.04676 0.00029 0.00000 0.13964 0.13976 0.09300 D36 1.75423 0.00000 0.00000 0.07200 0.07159 1.82582 D37 -1.82996 0.00001 0.00000 0.07049 0.07065 -1.75930 D38 -1.81580 0.00010 0.00000 0.08413 0.08472 -1.73108 D39 -0.01480 -0.00019 0.00000 0.01649 0.01654 0.00174 D40 2.68419 -0.00018 0.00000 0.01498 0.01561 2.69980 D41 1.76222 0.00027 0.00000 0.10524 0.10511 1.86733 D42 -2.71997 -0.00002 0.00000 0.03760 0.03693 -2.68304 D43 -0.02097 -0.00001 0.00000 0.03609 0.03600 0.01503 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.169129 0.001800 NO RMS Displacement 0.056335 0.001200 NO Predicted change in Energy=-2.153250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275415 -1.485079 -0.460608 2 1 0 0.452237 -2.533784 -0.732989 3 6 0 0.463153 -1.049885 0.839113 4 1 0 0.769871 -1.764258 1.619446 5 6 0 0.439006 0.312893 1.155302 6 1 0 0.726644 0.621356 2.173231 7 6 0 0.251192 1.276664 0.180632 8 1 0 -0.421819 1.091449 -0.669985 9 6 0 1.886692 0.851570 -1.093281 10 1 0 1.508755 1.531364 -1.871633 11 6 0 1.947251 -0.507982 -1.330995 12 1 0 1.616034 -0.901862 -2.304568 13 1 0 -0.388039 -0.923986 -1.137567 14 1 0 2.574737 1.304182 -0.363090 15 1 0 2.660433 -1.149036 -0.794285 16 1 0 0.433072 2.334306 0.413078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097835 0.000000 3 C 1.383443 2.161847 0.000000 4 H 2.156166 2.495399 1.101510 0.000000 5 C 2.422938 3.416049 1.399186 2.153940 0.000000 6 H 3.402613 4.298409 2.154609 2.449428 1.101846 7 C 2.835312 3.923600 2.427211 3.403883 1.383514 8 H 2.677400 3.729646 2.765116 3.849244 2.163063 9 C 2.907992 3.694333 3.062049 3.930488 2.728021 10 H 3.551204 4.351801 3.886422 4.857438 3.433857 11 C 2.123046 2.587770 2.684320 3.416073 3.021640 12 H 2.353208 2.547048 3.351683 4.105801 3.851198 13 H 1.101486 1.860429 2.155840 3.106112 2.733335 14 H 3.616126 4.401342 3.383151 4.074716 2.801699 15 H 2.431579 2.607186 2.739683 3.127111 3.297403 16 H 3.921209 5.001214 3.411034 4.285671 2.153379 6 7 8 9 10 6 H 0.000000 7 C 2.150798 0.000000 8 H 3.102230 1.100363 0.000000 9 C 3.474020 2.116227 2.359226 0.000000 10 H 4.219092 2.420357 2.316161 1.100358 0.000000 11 C 3.878773 2.889047 2.933872 1.381506 2.154879 12 H 4.812680 3.575610 3.286031 2.148254 2.473769 13 H 3.819945 2.643695 2.069240 2.885995 3.188327 14 H 3.211639 2.386473 3.019734 1.100655 1.861083 15 H 3.959795 3.555126 3.812546 2.165756 3.109917 16 H 2.473564 1.098052 1.857029 2.565274 2.649851 11 12 13 14 15 11 C 0.000000 12 H 1.101222 0.000000 13 H 2.379927 2.319201 0.000000 14 H 2.148142 3.091129 3.787161 0.000000 15 H 1.098925 1.852787 3.075984 2.492298 0.000000 16 H 3.662393 4.388369 3.700701 2.500064 4.307265 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 0.518433 -1.371771 0.529429 2 1 0 0.508066 -2.463901 0.418137 3 6 0 1.311271 -0.584514 -0.286382 4 1 0 1.960432 -1.054694 -1.041924 5 6 0 1.182228 0.808695 -0.292502 6 1 0 1.735280 1.384343 -1.051993 7 6 0 0.243722 1.450006 0.496192 8 1 0 -0.001760 1.069121 1.498920 9 6 0 -1.532427 0.549081 -0.219382 10 1 0 -2.131034 0.992043 0.590706 11 6 0 -1.362669 -0.820343 -0.285865 12 1 0 -1.832492 -1.460998 0.476709 13 1 0 0.190172 -0.991171 1.509561 14 1 0 -1.466399 1.147666 -1.140673 15 1 0 -1.148915 -1.322340 -1.239775 16 1 0 0.023297 2.513007 0.331391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3696987 3.8630372 2.4552075 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 142.1964391337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998598 0.000579 -0.000123 -0.052938 Ang= 6.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112097039392 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -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 0.001397209 0.003855668 0.003340487 2 1 0.000100892 0.000270475 0.000314421 3 6 -0.003134384 0.000816887 -0.000011179 4 1 0.000783723 0.000090738 -0.000351390 5 6 0.000227562 -0.000675986 -0.000342171 6 1 0.001018024 -0.000357774 -0.000240391 7 6 0.000425111 -0.002521309 0.000087136 8 1 -0.000094272 0.000837318 -0.000620366 9 6 0.002267767 0.000140604 0.003597726 10 1 -0.000692415 -0.000269968 0.000933892 11 6 -0.002076751 -0.002695466 -0.005541655 12 1 0.000960801 -0.000083915 -0.000861617 13 1 0.000262550 -0.001634089 -0.001297384 14 1 -0.000232422 0.000659163 -0.000465778 15 1 -0.000458518 0.001089358 0.001368054 16 1 -0.000754877 0.000478298 0.000090214 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541655 RMS 0.001591514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434647 RMS 0.000687067 Search for a saddle point. Step number 21 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 14 15 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07939 0.00149 0.00728 0.01032 0.01471 Eigenvalues --- 0.01614 0.01712 0.01835 0.02617 0.02885 Eigenvalues --- 0.03070 0.03575 0.03707 0.04190 0.04282 Eigenvalues --- 0.04692 0.05380 0.05489 0.05817 0.07269 Eigenvalues --- 0.07822 0.08307 0.09476 0.10104 0.11395 Eigenvalues --- 0.11829 0.12211 0.14522 0.33825 0.34106 Eigenvalues --- 0.34169 0.34298 0.34793 0.35277 0.38130 Eigenvalues --- 0.38650 0.38750 0.39030 0.46172 0.76119 Eigenvalues --- 0.77712 0.86446 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 0.60856 0.52835 -0.21621 -0.17375 0.16114 D20 D5 D36 D6 A26 1 -0.15603 0.14706 -0.14552 0.14366 -0.12613 RFO step: Lambda0=1.260389145D-06 Lambda=-8.34251478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02382190 RMS(Int)= 0.00041883 Iteration 2 RMS(Cart)= 0.00051988 RMS(Int)= 0.00019459 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00032 0.00000 0.00203 0.00203 2.07664 R2 2.61433 -0.00156 0.00000 -0.00328 -0.00329 2.61103 R3 4.01198 -0.00016 0.00000 -0.00382 -0.00382 4.00816 R4 2.08151 -0.00019 0.00000 -0.00124 -0.00124 2.08027 R5 2.08155 -0.00009 0.00000 0.00056 0.00056 2.08211 R6 2.64408 -0.00243 0.00000 -0.00487 -0.00491 2.63917 R7 2.08219 -0.00006 0.00000 0.00006 0.00006 2.08224 R8 2.61446 -0.00085 0.00000 -0.00244 -0.00246 2.61200 R9 2.07938 0.00040 0.00000 0.00089 0.00089 2.08027 R10 3.99909 -0.00017 0.00000 0.00766 0.00767 4.00676 R11 2.07502 0.00035 0.00000 0.00167 0.00167 2.07668 R12 2.07938 -0.00059 0.00000 -0.00058 -0.00058 2.07880 R13 2.61067 0.00120 0.00000 0.00467 0.00470 2.61537 R14 2.07994 -0.00018 0.00000 -0.00191 -0.00191 2.07802 R15 2.08101 0.00050 0.00000 -0.00215 -0.00215 2.07886 R16 2.07667 -0.00026 0.00000 0.00131 0.00131 2.07797 A1 2.10800 -0.00059 0.00000 -0.01296 -0.01288 2.09512 A2 1.78348 -0.00081 0.00000 -0.01499 -0.01468 1.76881 A3 2.01654 -0.00053 0.00000 -0.01931 -0.01932 1.99722 A4 1.70472 0.00140 0.00000 0.02704 0.02678 1.73150 A5 2.09311 0.00102 0.00000 0.02814 0.02802 2.12114 A6 1.55871 -0.00030 0.00000 -0.00001 -0.00070 1.55800 A7 2.09361 -0.00032 0.00000 -0.00403 -0.00417 2.08944 A8 2.11338 0.00018 0.00000 -0.00058 -0.00070 2.11269 A9 2.06733 0.00005 0.00000 0.00057 0.00034 2.06767 A10 2.06796 -0.00024 0.00000 -0.00107 -0.00113 2.06682 A11 2.11955 -0.00025 0.00000 -0.00450 -0.00450 2.11505 A12 2.08433 0.00048 0.00000 0.00359 0.00352 2.08785 A13 2.10641 0.00059 0.00000 0.01040 0.01052 2.11693 A14 1.75101 0.00018 0.00000 -0.00797 -0.00843 1.74258 A15 2.09365 -0.00025 0.00000 -0.00239 -0.00241 2.09124 A16 1.54432 0.00002 0.00000 0.00265 0.00275 1.54707 A17 2.01206 -0.00046 0.00000 -0.00795 -0.00798 2.00407 A18 1.76491 0.00011 0.00000 0.00603 0.00633 1.77124 A19 1.60708 -0.00073 0.00000 -0.02795 -0.02772 1.57935 A20 1.91255 0.00054 0.00000 0.00640 0.00583 1.91838 A21 1.57195 -0.00027 0.00000 0.00974 0.00975 1.58170 A22 2.09592 -0.00008 0.00000 -0.00394 -0.00405 2.09187 A23 2.01522 -0.00027 0.00000 -0.00234 -0.00232 2.01290 A24 2.08453 0.00051 0.00000 0.01115 0.01119 2.09572 A25 1.92608 -0.00179 0.00000 -0.00908 -0.00994 1.91615 A26 1.53177 0.00136 0.00000 0.03681 0.03687 1.56864 A27 1.61316 0.00062 0.00000 -0.02202 -0.02231 1.59085 A28 2.08395 0.00100 0.00000 0.01306 0.01305 2.09701 A29 2.11588 -0.00131 0.00000 -0.02306 -0.02330 2.09257 A30 2.00240 0.00037 0.00000 0.00985 0.01010 2.01250 D1 -0.02625 0.00058 0.00000 0.01282 0.01273 -0.01352 D2 2.97047 -0.00006 0.00000 -0.01999 -0.02016 2.95031 D3 -1.93140 0.00082 0.00000 0.01725 0.01718 -1.91422 D4 1.06532 0.00017 0.00000 -0.01556 -0.01571 1.04961 D5 2.71747 0.00017 0.00000 -0.00340 -0.00365 2.71381 D6 -0.56900 -0.00048 0.00000 -0.03621 -0.03654 -0.60554 D7 3.13366 0.00125 0.00000 0.06474 0.06461 -3.08491 D8 1.02820 -0.00007 0.00000 0.03718 0.03713 1.06533 D9 -0.97314 -0.00046 0.00000 0.02575 0.02592 -0.94722 D10 -0.98754 0.00086 0.00000 0.05577 0.05553 -0.93201 D11 -3.09299 -0.00046 0.00000 0.02821 0.02804 -3.06494 D12 1.18885 -0.00085 0.00000 0.01678 0.01684 1.20569 D13 1.10894 0.00194 0.00000 0.08595 0.08583 1.19477 D14 -0.99651 0.00062 0.00000 0.05840 0.05834 -0.93817 D15 -2.99785 0.00023 0.00000 0.04697 0.04713 -2.95072 D16 -2.99987 0.00070 0.00000 0.03127 0.03133 -2.96854 D17 -0.02057 0.00068 0.00000 0.01750 0.01738 -0.00319 D18 -0.00102 0.00004 0.00000 -0.00142 -0.00152 -0.00255 D19 2.97828 0.00001 0.00000 -0.01519 -0.01547 2.96281 D20 0.62663 -0.00007 0.00000 -0.01464 -0.01456 0.61206 D21 -1.02109 -0.00034 0.00000 -0.01530 -0.01499 -1.03608 D22 -2.92958 -0.00050 0.00000 -0.01634 -0.01609 -2.94567 D23 -2.67875 -0.00016 0.00000 -0.02897 -0.02911 -2.70786 D24 1.95673 -0.00043 0.00000 -0.02963 -0.02954 1.92718 D25 0.04823 -0.00059 0.00000 -0.03067 -0.03064 0.01759 D26 2.97057 0.00029 0.00000 0.03944 0.03959 3.01016 D27 0.82297 0.00056 0.00000 0.05453 0.05473 0.87770 D28 -1.29703 0.00000 0.00000 0.03698 0.03705 -1.25998 D29 0.85979 -0.00033 0.00000 0.02894 0.02900 0.88879 D30 -1.28782 -0.00006 0.00000 0.04403 0.04414 -1.24367 D31 2.87537 -0.00062 0.00000 0.02648 0.02646 2.90183 D32 -1.15572 0.00012 0.00000 0.03613 0.03616 -1.11956 D33 2.97986 0.00039 0.00000 0.05122 0.05130 3.03116 D34 0.85985 -0.00017 0.00000 0.03367 0.03363 0.89348 D35 0.09300 -0.00090 0.00000 -0.06275 -0.06255 0.03045 D36 1.82582 0.00012 0.00000 -0.01674 -0.01677 1.80905 D37 -1.75930 0.00036 0.00000 -0.01452 -0.01458 -1.77389 D38 -1.73108 -0.00030 0.00000 -0.02973 -0.02949 -1.76057 D39 0.00174 0.00072 0.00000 0.01627 0.01630 0.01804 D40 2.69980 0.00095 0.00000 0.01850 0.01848 2.71828 D41 1.86733 -0.00064 0.00000 -0.04113 -0.04097 1.82636 D42 -2.68304 0.00038 0.00000 0.00487 0.00481 -2.67822 D43 0.01503 0.00062 0.00000 0.00709 0.00699 0.02202 Item Value Threshold Converged? Maximum Force 0.002435 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.075505 0.001800 NO RMS Displacement 0.023849 0.001200 NO Predicted change in Energy=-4.412710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280908 -1.479207 -0.450297 2 1 0 0.477464 -2.529549 -0.706709 3 6 0 0.454043 -1.040124 0.848289 4 1 0 0.777204 -1.750122 1.626395 5 6 0 0.433028 0.321755 1.157007 6 1 0 0.738226 0.634989 2.168376 7 6 0 0.242319 1.275390 0.174805 8 1 0 -0.421454 1.087745 -0.683116 9 6 0 1.898473 0.843070 -1.076544 10 1 0 1.524556 1.550228 -1.831678 11 6 0 1.934909 -0.511262 -1.359207 12 1 0 1.606953 -0.879471 -2.342596 13 1 0 -0.390511 -0.957748 -1.149655 14 1 0 2.587098 1.269523 -0.332805 15 1 0 2.639428 -1.164117 -0.823866 16 1 0 0.411990 2.336810 0.403398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098908 0.000000 3 C 1.381700 2.153358 0.000000 4 H 2.152291 2.478049 1.101807 0.000000 5 C 2.418683 3.406662 1.396590 2.152082 0.000000 6 H 3.396530 4.283504 2.151603 2.446225 1.101875 7 C 2.824897 3.912789 2.420746 3.398078 1.382212 8 H 2.671471 3.727389 2.763969 3.850209 2.168625 9 C 2.898563 3.678396 3.055778 3.909957 2.721773 10 H 3.554201 4.359649 3.877905 4.838297 3.410692 11 C 2.121026 2.573593 2.710295 3.433493 3.046456 12 H 2.387232 2.583531 3.396581 4.147217 3.881787 13 H 1.100829 1.849362 2.170677 3.114140 2.763338 14 H 3.589962 4.361571 3.358478 4.028950 2.785287 15 H 2.408620 2.559730 2.754521 3.132900 3.316606 16 H 3.912539 4.991801 3.406374 4.281602 2.151469 6 7 8 9 10 6 H 0.000000 7 C 2.151827 0.000000 8 H 3.111407 1.100833 0.000000 9 C 3.452387 2.120288 2.365738 0.000000 10 H 4.178087 2.397007 2.306521 1.100052 0.000000 11 C 3.897407 2.900030 2.926836 1.383994 2.154381 12 H 4.837060 3.583708 3.276927 2.157549 2.484203 13 H 3.849700 2.672372 2.098251 2.913372 3.228402 14 H 3.174409 2.399102 3.034328 1.099643 1.858605 15 H 3.975534 3.562958 3.802590 2.154450 3.102627 16 H 2.473413 1.098934 1.853457 2.575097 2.617647 11 12 13 14 15 11 C 0.000000 12 H 1.100085 0.000000 13 H 2.377149 2.327896 0.000000 14 H 2.156396 3.101309 3.807117 0.000000 15 H 1.099616 1.858378 3.054383 2.483240 0.000000 16 H 3.679344 4.394643 3.729624 2.532231 4.327141 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 0.398365 -1.405789 0.517630 2 1 0 0.294244 -2.491118 0.380450 3 6 0 1.264050 -0.687104 -0.284353 4 1 0 1.857742 -1.208837 -1.052015 5 6 0 1.250587 0.709415 -0.288386 6 1 0 1.836426 1.237288 -1.057978 7 6 0 0.369516 1.418936 0.505844 8 1 0 0.080633 1.056379 1.504309 9 6 0 -1.470565 0.675896 -0.240893 10 1 0 -2.017053 1.201243 0.556275 11 6 0 -1.446083 -0.707704 -0.263039 12 1 0 -1.985630 -1.282220 0.504430 13 1 0 0.098888 -1.041777 1.512433 14 1 0 -1.335909 1.244430 -1.172479 15 1 0 -1.271015 -1.237671 -1.210478 16 1 0 0.246460 2.500385 0.354243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822826 3.8482820 2.4514379 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 142.1716550190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999066 -0.000191 0.000235 0.043207 Ang= -4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111686059307 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -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 0.000400775 -0.000922027 -0.000722470 2 1 0.000037102 -0.000217566 0.000250602 3 6 -0.000350109 -0.000414687 -0.000377436 4 1 0.000008859 -0.000017878 -0.000058374 5 6 0.000209169 0.001012665 0.000078866 6 1 0.000135182 0.000022716 -0.000040873 7 6 0.000016747 0.000164105 0.000132633 8 1 0.000059839 -0.000034299 0.000111048 9 6 -0.000126971 -0.001481609 -0.000117330 10 1 0.000083752 0.000169495 0.000007596 11 6 -0.000398232 0.001144112 0.000661644 12 1 -0.000103824 0.000177250 0.000027805 13 1 0.000311939 0.000486557 0.000306474 14 1 -0.000150532 -0.000138134 0.000054352 15 1 0.000049462 -0.000052863 -0.000153461 16 1 -0.000183156 0.000102162 -0.000161075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481609 RMS 0.000408845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183188 RMS 0.000229731 Search for a saddle point. Step number 22 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 15 16 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07938 0.00046 0.00711 0.00983 0.01446 Eigenvalues --- 0.01616 0.01801 0.01984 0.02659 0.02918 Eigenvalues --- 0.03122 0.03572 0.03725 0.04171 0.04342 Eigenvalues --- 0.04763 0.05362 0.05494 0.05810 0.07275 Eigenvalues --- 0.07802 0.08379 0.09463 0.10083 0.11416 Eigenvalues --- 0.11771 0.12181 0.14514 0.33826 0.34117 Eigenvalues --- 0.34173 0.34307 0.34793 0.35277 0.38132 Eigenvalues --- 0.38653 0.38751 0.39029 0.46343 0.76094 Eigenvalues --- 0.77736 0.86475 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D23 D40 1 -0.60881 -0.52853 0.21724 0.17147 -0.16068 D20 D5 D6 D36 A26 1 0.15427 -0.14788 -0.14528 0.14485 0.12747 RFO step: Lambda0=9.705969861D-08 Lambda=-2.91525245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06027223 RMS(Int)= 0.00197456 Iteration 2 RMS(Cart)= 0.00243574 RMS(Int)= 0.00068040 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00068040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 0.00016 0.00000 -0.00051 -0.00051 2.07612 R2 2.61103 0.00001 0.00000 0.00178 0.00232 2.61336 R3 4.00816 -0.00044 0.00000 0.00007 0.00017 4.00833 R4 2.08027 -0.00015 0.00000 -0.00076 -0.00076 2.07951 R5 2.08211 -0.00003 0.00000 0.00049 0.00049 2.08260 R6 2.63917 0.00102 0.00000 0.00767 0.00793 2.64710 R7 2.08224 0.00001 0.00000 -0.00063 -0.00063 2.08161 R8 2.61200 -0.00019 0.00000 -0.00313 -0.00340 2.60860 R9 2.08027 -0.00012 0.00000 0.00057 0.00057 2.08085 R10 4.00676 -0.00019 0.00000 -0.01321 -0.01347 3.99329 R11 2.07668 0.00004 0.00000 -0.00045 -0.00045 2.07623 R12 2.07880 0.00008 0.00000 0.00109 0.00109 2.07989 R13 2.61537 -0.00118 0.00000 -0.00673 -0.00701 2.60836 R14 2.07802 -0.00011 0.00000 0.00050 0.00050 2.07852 R15 2.07886 -0.00005 0.00000 0.00012 0.00012 2.07898 R16 2.07797 -0.00001 0.00000 0.00129 0.00129 2.07926 A1 2.09512 0.00008 0.00000 -0.00278 -0.00296 2.09216 A2 1.76881 0.00035 0.00000 0.03312 0.03402 1.80283 A3 1.99722 0.00027 0.00000 0.03292 0.03317 2.03039 A4 1.73150 -0.00037 0.00000 0.00045 -0.00118 1.73031 A5 2.12114 -0.00028 0.00000 -0.03041 -0.03037 2.09077 A6 1.55800 -0.00013 0.00000 -0.03363 -0.03385 1.52415 A7 2.08944 -0.00017 0.00000 -0.00934 -0.00939 2.08005 A8 2.11269 0.00018 0.00000 0.01422 0.01411 2.12680 A9 2.06767 -0.00002 0.00000 -0.00783 -0.00791 2.05976 A10 2.06682 0.00000 0.00000 -0.00268 -0.00238 2.06445 A11 2.11505 0.00001 0.00000 -0.00105 -0.00190 2.11316 A12 2.08785 -0.00001 0.00000 0.00376 0.00423 2.09207 A13 2.11693 0.00000 0.00000 -0.00808 -0.00799 2.10894 A14 1.74258 -0.00048 0.00000 -0.04329 -0.04448 1.69810 A15 2.09124 0.00013 0.00000 0.01991 0.02036 2.11160 A16 1.54707 0.00012 0.00000 0.02814 0.02787 1.57494 A17 2.00407 -0.00009 0.00000 -0.01039 -0.01074 1.99334 A18 1.77124 0.00026 0.00000 0.01217 0.01348 1.78472 A19 1.57935 -0.00019 0.00000 -0.02547 -0.02443 1.55492 A20 1.91838 0.00045 0.00000 0.00187 -0.00119 1.91719 A21 1.58170 -0.00023 0.00000 0.01587 0.01749 1.59920 A22 2.09187 0.00000 0.00000 0.01798 0.01833 2.11020 A23 2.01290 0.00000 0.00000 -0.01333 -0.01336 1.99953 A24 2.09572 -0.00002 0.00000 -0.00263 -0.00266 2.09306 A25 1.91615 0.00028 0.00000 0.01343 0.01066 1.92681 A26 1.56864 -0.00009 0.00000 0.02456 0.02600 1.59464 A27 1.59085 -0.00011 0.00000 -0.02450 -0.02367 1.56718 A28 2.09701 -0.00012 0.00000 -0.00499 -0.00533 2.09168 A29 2.09257 0.00005 0.00000 0.00151 0.00197 2.09455 A30 2.01250 0.00004 0.00000 -0.00262 -0.00259 2.00991 D1 -0.01352 0.00006 0.00000 0.02707 0.02692 0.01340 D2 2.95031 -0.00005 0.00000 0.00684 0.00612 2.95644 D3 -1.91422 -0.00015 0.00000 -0.01237 -0.01252 -1.92674 D4 1.04961 -0.00025 0.00000 -0.03260 -0.03332 1.01629 D5 2.71381 0.00030 0.00000 0.03398 0.03413 2.74795 D6 -0.60554 0.00019 0.00000 0.01375 0.01334 -0.59220 D7 -3.08491 0.00005 0.00000 0.10458 0.10440 -2.98052 D8 1.06533 0.00016 0.00000 0.09658 0.09616 1.16149 D9 -0.94722 0.00013 0.00000 0.09886 0.09875 -0.84847 D10 -0.93201 0.00012 0.00000 0.11255 0.11230 -0.81971 D11 -3.06494 0.00023 0.00000 0.10456 0.10406 -2.96089 D12 1.20569 0.00019 0.00000 0.10684 0.10665 1.31234 D13 1.19477 -0.00022 0.00000 0.07553 0.07563 1.27040 D14 -0.93817 -0.00011 0.00000 0.06753 0.06739 -0.87078 D15 -2.95072 -0.00015 0.00000 0.06981 0.06999 -2.88073 D16 -2.96854 0.00022 0.00000 0.02482 0.02554 -2.94300 D17 -0.00319 0.00020 0.00000 0.02539 0.02568 0.02249 D18 -0.00255 0.00010 0.00000 0.00465 0.00479 0.00224 D19 2.96281 0.00008 0.00000 0.00522 0.00493 2.96774 D20 0.61206 -0.00004 0.00000 -0.04081 -0.04049 0.57157 D21 -1.03608 0.00010 0.00000 -0.04556 -0.04450 -1.08058 D22 -2.94567 0.00005 0.00000 -0.03909 -0.03832 -2.98399 D23 -2.70786 -0.00006 0.00000 -0.04087 -0.04101 -2.74887 D24 1.92718 0.00009 0.00000 -0.04563 -0.04502 1.88216 D25 0.01759 0.00004 0.00000 -0.03915 -0.03884 -0.02125 D26 3.01016 0.00006 0.00000 0.12661 0.12630 3.13646 D27 0.87770 0.00004 0.00000 0.11760 0.11705 0.99475 D28 -1.25998 0.00006 0.00000 0.11309 0.11253 -1.14745 D29 0.88879 0.00007 0.00000 0.13291 0.13323 1.02201 D30 -1.24367 0.00005 0.00000 0.12391 0.12398 -1.11969 D31 2.90183 0.00007 0.00000 0.11940 0.11946 3.02129 D32 -1.11956 0.00012 0.00000 0.13670 0.13673 -0.98283 D33 3.03116 0.00010 0.00000 0.12770 0.12749 -3.12454 D34 0.89348 0.00012 0.00000 0.12319 0.12296 1.01645 D35 0.03045 0.00001 0.00000 -0.12513 -0.12581 -0.09536 D36 1.80905 0.00002 0.00000 -0.08775 -0.08850 1.72056 D37 -1.77389 -0.00007 0.00000 -0.10412 -0.10416 -1.87805 D38 -1.76057 -0.00005 0.00000 -0.10337 -0.10327 -1.86384 D39 0.01804 -0.00004 0.00000 -0.06598 -0.06596 -0.04792 D40 2.71828 -0.00013 0.00000 -0.08235 -0.08163 2.63666 D41 1.82636 0.00001 0.00000 -0.10519 -0.10589 1.72047 D42 -2.67822 0.00003 0.00000 -0.06780 -0.06858 -2.74680 D43 0.02202 -0.00007 0.00000 -0.08417 -0.08424 -0.06222 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.187323 0.001800 NO RMS Displacement 0.060390 0.001200 NO Predicted change in Energy=-1.942350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294475 -1.505947 -0.437273 2 1 0 0.491101 -2.564132 -0.657688 3 6 0 0.463695 -1.027339 0.849114 4 1 0 0.807928 -1.716000 1.637654 5 6 0 0.439379 0.343292 1.137174 6 1 0 0.766610 0.672598 2.136106 7 6 0 0.217711 1.276240 0.144195 8 1 0 -0.437075 1.045916 -0.710619 9 6 0 1.918852 0.830348 -1.027449 10 1 0 1.610236 1.609771 -1.740642 11 6 0 1.905529 -0.502856 -1.384615 12 1 0 1.540137 -0.799631 -2.378969 13 1 0 -0.375421 -0.978695 -1.133108 14 1 0 2.595735 1.178990 -0.233678 15 1 0 2.612214 -1.204857 -0.917230 16 1 0 0.343528 2.350214 0.338826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098636 0.000000 3 C 1.382929 2.152425 0.000000 4 H 2.147808 2.467449 1.102065 0.000000 5 C 2.433016 3.417210 1.400786 2.151045 0.000000 6 H 3.404593 4.284579 2.153577 2.440402 1.101539 7 C 2.843336 3.932711 2.421548 3.395921 1.380411 8 H 2.668686 3.727836 2.746368 3.833093 2.162450 9 C 2.906060 3.701040 3.014958 3.849781 2.666769 10 H 3.624596 4.454966 3.869850 4.808049 3.355100 11 C 2.121118 2.603437 2.709891 3.436649 3.037265 12 H 2.412621 2.678946 3.410440 4.184391 3.857616 13 H 1.100427 1.868287 2.153064 3.101782 2.750587 14 H 3.542052 4.315117 3.253601 3.883182 2.688400 15 H 2.385985 2.532609 2.787044 3.169250 3.367276 16 H 3.933791 5.016534 3.417996 4.293800 2.162009 6 7 8 9 10 6 H 0.000000 7 C 2.152530 0.000000 8 H 3.113208 1.101136 0.000000 9 C 3.370553 2.113161 2.386890 0.000000 10 H 4.076662 2.367061 2.360161 1.100631 0.000000 11 C 3.882565 2.889839 2.888037 1.380283 2.162672 12 H 4.811623 3.524827 3.177862 2.151015 2.493511 13 H 3.836504 2.658579 2.069142 2.923609 3.318447 14 H 3.036118 2.409822 3.072966 1.099906 1.851411 15 H 4.031619 3.607784 3.795633 2.152896 3.099048 16 H 2.494716 1.098695 1.847124 2.580377 2.544993 11 12 13 14 15 11 C 0.000000 12 H 1.100149 0.000000 13 H 2.343589 2.292073 0.000000 14 H 2.151662 3.103466 3.780522 0.000000 15 H 1.100299 1.857482 3.003949 2.479968 0.000000 16 H 3.681047 4.328950 3.710136 2.602300 4.400357 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 0.399632 -1.430599 0.498084 2 1 0 0.318437 -2.515307 0.343757 3 6 0 1.252377 -0.684057 -0.294376 4 1 0 1.832895 -1.189264 -1.083243 5 6 0 1.231683 0.716558 -0.287392 6 1 0 1.793374 1.250783 -1.070013 7 6 0 0.370215 1.412321 0.536820 8 1 0 0.087664 1.013394 1.523492 9 6 0 -1.434872 0.682899 -0.284795 10 1 0 -1.991941 1.292455 0.442876 11 6 0 -1.456436 -0.695638 -0.218841 12 1 0 -1.999571 -1.196312 0.596423 13 1 0 0.106378 -1.055395 1.490134 14 1 0 -1.236998 1.183285 -1.244093 15 1 0 -1.334252 -1.292379 -1.135154 16 1 0 0.248417 2.499837 0.438821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3448000 3.9018990 2.4693423 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 142.3129586165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000550 -0.001019 0.002590 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112152720531 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -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 -0.001862122 0.004942188 0.004343213 2 1 0.000001562 0.001123094 -0.001259708 3 6 0.002669110 0.000022219 0.000590743 4 1 -0.000495752 0.000001784 0.000523417 5 6 -0.001516389 -0.003254887 -0.000177772 6 1 -0.000497323 0.000035685 0.000161053 7 6 -0.001214114 -0.000452538 -0.000315824 8 1 0.000278460 0.000238701 -0.000539389 9 6 0.000678459 0.003812183 -0.000214545 10 1 -0.000506879 -0.001137967 -0.000766355 11 6 0.002577682 -0.001940019 -0.001869078 12 1 -0.000251201 -0.000319448 0.000094208 13 1 -0.001051396 -0.002484516 -0.001762788 14 1 0.000603117 -0.000151447 0.000027354 15 1 -0.000469500 0.000061185 0.000229317 16 1 0.001056286 -0.000496217 0.000936154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004942188 RMS 0.001564874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003281416 RMS 0.000833178 Search for a saddle point. Step number 23 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 16 17 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07830 0.00166 0.00561 0.00836 0.01477 Eigenvalues --- 0.01712 0.01768 0.02336 0.02862 0.02932 Eigenvalues --- 0.03361 0.03633 0.03755 0.04173 0.04436 Eigenvalues --- 0.04858 0.05444 0.05612 0.05941 0.07268 Eigenvalues --- 0.07885 0.08390 0.09485 0.10085 0.11535 Eigenvalues --- 0.11762 0.12220 0.14465 0.33828 0.34136 Eigenvalues --- 0.34172 0.34305 0.34793 0.35280 0.38131 Eigenvalues --- 0.38652 0.38758 0.39031 0.46231 0.76028 Eigenvalues --- 0.77656 0.86586 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D23 1 -0.61314 -0.51783 0.20384 -0.18461 0.18429 D20 D40 D6 D36 A26 1 0.16528 -0.16446 -0.16386 0.13142 0.12649 RFO step: Lambda0=9.416663047D-06 Lambda=-9.03992452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03249892 RMS(Int)= 0.00055312 Iteration 2 RMS(Cart)= 0.00067333 RMS(Int)= 0.00021394 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07612 -0.00083 0.00000 0.00048 0.00048 2.07660 R2 2.61336 -0.00093 0.00000 -0.00245 -0.00227 2.61108 R3 4.00833 0.00152 0.00000 -0.00278 -0.00268 4.00565 R4 2.07951 0.00056 0.00000 0.00052 0.00052 2.08002 R5 2.08260 0.00022 0.00000 -0.00051 -0.00051 2.08209 R6 2.64710 -0.00328 0.00000 -0.00656 -0.00652 2.64058 R7 2.08161 0.00001 0.00000 0.00033 0.00033 2.08194 R8 2.60860 0.00068 0.00000 0.00308 0.00293 2.61153 R9 2.08085 0.00020 0.00000 -0.00038 -0.00038 2.08047 R10 3.99329 0.00138 0.00000 0.00904 0.00891 4.00221 R11 2.07623 -0.00020 0.00000 0.00009 0.00009 2.07632 R12 2.07989 -0.00017 0.00000 -0.00092 -0.00092 2.07897 R13 2.60836 0.00172 0.00000 0.00574 0.00571 2.61406 R14 2.07852 0.00034 0.00000 -0.00012 -0.00012 2.07840 R15 2.07898 0.00008 0.00000 0.00008 0.00008 2.07906 R16 2.07926 -0.00024 0.00000 -0.00127 -0.00127 2.07799 A1 2.09216 -0.00041 0.00000 0.00115 0.00113 2.09328 A2 1.80283 -0.00174 0.00000 -0.02938 -0.02914 1.77369 A3 2.03039 -0.00134 0.00000 -0.02941 -0.02924 2.00114 A4 1.73031 0.00212 0.00000 0.00877 0.00818 1.73849 A5 2.09077 0.00157 0.00000 0.02752 0.02737 2.11814 A6 1.52415 0.00014 0.00000 0.02411 0.02378 1.54793 A7 2.08005 0.00119 0.00000 0.00850 0.00844 2.08848 A8 2.12680 -0.00142 0.00000 -0.01268 -0.01269 2.11411 A9 2.05976 0.00033 0.00000 0.00690 0.00684 2.06661 A10 2.06445 0.00015 0.00000 0.00249 0.00260 2.06704 A11 2.11316 -0.00013 0.00000 0.00043 0.00012 2.11328 A12 2.09207 -0.00004 0.00000 -0.00335 -0.00317 2.08890 A13 2.10894 0.00019 0.00000 0.00429 0.00442 2.11336 A14 1.69810 0.00201 0.00000 0.03269 0.03234 1.73044 A15 2.11160 -0.00076 0.00000 -0.01540 -0.01525 2.09635 A16 1.57494 -0.00102 0.00000 -0.02243 -0.02255 1.55240 A17 1.99334 0.00051 0.00000 0.01042 0.01023 2.00357 A18 1.78472 -0.00093 0.00000 -0.00958 -0.00907 1.77564 A19 1.55492 0.00084 0.00000 0.01564 0.01589 1.57081 A20 1.91719 -0.00156 0.00000 -0.00131 -0.00217 1.91503 A21 1.59920 0.00095 0.00000 -0.00721 -0.00672 1.59247 A22 2.11020 -0.00033 0.00000 -0.01271 -0.01261 2.09759 A23 1.99953 0.00052 0.00000 0.01157 0.01155 2.01108 A24 2.09306 -0.00019 0.00000 -0.00081 -0.00083 2.09223 A25 1.92681 -0.00101 0.00000 -0.00559 -0.00624 1.92057 A26 1.59464 0.00019 0.00000 -0.01560 -0.01521 1.57943 A27 1.56718 0.00024 0.00000 0.01256 0.01270 1.57988 A28 2.09168 0.00020 0.00000 0.00179 0.00164 2.09331 A29 2.09455 0.00016 0.00000 0.00034 0.00049 2.09504 A30 2.00991 -0.00010 0.00000 0.00187 0.00189 2.01180 D1 0.01340 -0.00049 0.00000 -0.02294 -0.02296 -0.00956 D2 2.95644 0.00012 0.00000 -0.00598 -0.00617 2.95027 D3 -1.92674 0.00035 0.00000 0.00647 0.00656 -1.92018 D4 1.01629 0.00096 0.00000 0.02343 0.02335 1.03965 D5 2.74795 -0.00132 0.00000 -0.03177 -0.03183 2.71612 D6 -0.59220 -0.00071 0.00000 -0.01480 -0.01504 -0.60724 D7 -2.98052 -0.00051 0.00000 -0.05347 -0.05355 -3.03406 D8 1.16149 -0.00055 0.00000 -0.04682 -0.04696 1.11453 D9 -0.84847 -0.00046 0.00000 -0.04889 -0.04893 -0.89739 D10 -0.81971 -0.00074 0.00000 -0.05912 -0.05932 -0.87903 D11 -2.96089 -0.00078 0.00000 -0.05248 -0.05274 -3.01362 D12 1.31234 -0.00069 0.00000 -0.05454 -0.05470 1.25764 D13 1.27040 0.00096 0.00000 -0.02707 -0.02699 1.24342 D14 -0.87078 0.00091 0.00000 -0.02043 -0.02040 -0.89118 D15 -2.88073 0.00100 0.00000 -0.02249 -0.02237 -2.90310 D16 -2.94300 -0.00087 0.00000 -0.02191 -0.02163 -2.96464 D17 0.02249 -0.00102 0.00000 -0.02501 -0.02487 -0.00237 D18 0.00224 -0.00016 0.00000 -0.00492 -0.00484 -0.00260 D19 2.96774 -0.00032 0.00000 -0.00802 -0.00807 2.95967 D20 0.57157 0.00015 0.00000 0.02558 0.02569 0.59727 D21 -1.08058 0.00008 0.00000 0.03132 0.03166 -1.04892 D22 -2.98399 0.00010 0.00000 0.02604 0.02632 -2.95767 D23 -2.74887 0.00001 0.00000 0.02302 0.02300 -2.72587 D24 1.88216 -0.00005 0.00000 0.02876 0.02897 1.91113 D25 -0.02125 -0.00003 0.00000 0.02348 0.02363 0.00238 D26 3.13646 -0.00046 0.00000 -0.06854 -0.06868 3.06777 D27 0.99475 -0.00012 0.00000 -0.06102 -0.06122 0.93353 D28 -1.14745 0.00008 0.00000 -0.05656 -0.05677 -1.20422 D29 1.02201 -0.00066 0.00000 -0.07216 -0.07201 0.95000 D30 -1.11969 -0.00032 0.00000 -0.06464 -0.06455 -1.18424 D31 3.02129 -0.00012 0.00000 -0.06018 -0.06010 2.96119 D32 -0.98283 -0.00085 0.00000 -0.07646 -0.07648 -1.05931 D33 -3.12454 -0.00051 0.00000 -0.06895 -0.06901 3.08963 D34 1.01645 -0.00031 0.00000 -0.06448 -0.06457 0.95188 D35 -0.09536 -0.00001 0.00000 0.06398 0.06369 -0.03167 D36 1.72056 -0.00035 0.00000 0.04134 0.04108 1.76164 D37 -1.87805 0.00028 0.00000 0.05172 0.05164 -1.82641 D38 -1.86384 0.00015 0.00000 0.05132 0.05131 -1.81253 D39 -0.04792 -0.00019 0.00000 0.02868 0.02870 -0.01922 D40 2.63666 0.00044 0.00000 0.03906 0.03925 2.67591 D41 1.72047 0.00002 0.00000 0.05355 0.05331 1.77378 D42 -2.74680 -0.00032 0.00000 0.03091 0.03071 -2.71609 D43 -0.06222 0.00031 0.00000 0.04129 0.04126 -0.02096 Item Value Threshold Converged? Maximum Force 0.003281 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.103445 0.001800 NO RMS Displacement 0.032419 0.001200 NO Predicted change in Energy=-4.881913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289001 -1.486324 -0.440441 2 1 0 0.492676 -2.538102 -0.685062 3 6 0 0.459258 -1.033996 0.854000 4 1 0 0.790444 -1.734553 1.637253 5 6 0 0.430010 0.330879 1.152007 6 1 0 0.736772 0.654524 2.159442 7 6 0 0.232519 1.273476 0.160880 8 1 0 -0.420591 1.064427 -0.700400 9 6 0 1.910603 0.839135 -1.055996 10 1 0 1.567536 1.579884 -1.793500 11 6 0 1.920126 -0.506871 -1.374904 12 1 0 1.566738 -0.839731 -2.362192 13 1 0 -0.387472 -0.974437 -1.141795 14 1 0 2.597225 1.225173 -0.288419 15 1 0 2.626674 -1.185788 -0.875864 16 1 0 0.383115 2.340218 0.376789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098890 0.000000 3 C 1.381726 2.152247 0.000000 4 H 2.151714 2.475380 1.101794 0.000000 5 C 2.420330 3.407316 1.397335 2.152066 0.000000 6 H 3.397516 4.282948 2.152275 2.446068 1.101714 7 C 2.825115 3.912982 2.419969 3.396939 1.381963 8 H 2.660344 3.716518 2.755662 3.842593 2.166339 9 C 2.901079 3.681554 3.043535 3.890015 2.706613 10 H 3.587068 4.397928 3.881998 4.833160 3.395584 11 C 2.119698 2.576703 2.716617 3.443323 3.050827 12 H 2.396628 2.617411 3.407073 4.171199 3.874541 13 H 1.100701 1.851571 2.168801 3.112615 2.762906 14 H 3.564159 4.329976 3.313588 3.966440 2.751619 15 H 2.396797 2.533597 2.777259 3.160482 3.352293 16 H 3.913969 4.993750 3.408643 4.284676 2.154207 6 7 8 9 10 6 H 0.000000 7 C 2.152120 0.000000 8 H 3.112267 1.100935 0.000000 9 C 3.427973 2.117877 2.368896 0.000000 10 H 4.143937 2.386579 2.326631 1.100144 0.000000 11 C 3.903942 2.894181 2.898774 1.383302 2.157334 12 H 4.833923 3.551292 3.215097 2.154758 2.485547 13 H 3.849104 2.671041 2.086358 2.928746 3.281971 14 H 3.127131 2.407496 3.050046 1.099841 1.857781 15 H 4.021388 3.585358 3.792108 2.155346 3.100446 16 H 2.478808 1.098743 1.853085 2.576692 2.586719 11 12 13 14 15 11 C 0.000000 12 H 1.100189 0.000000 13 H 2.366003 2.307911 0.000000 14 H 2.153808 3.102623 3.804596 0.000000 15 H 1.099627 1.858061 3.033228 2.481671 0.000000 16 H 3.679232 4.360626 3.726505 2.566731 4.362959 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 0.388536 -1.414823 0.506522 2 1 0 0.279034 -2.498160 0.358368 3 6 0 1.257271 -0.694210 -0.290462 4 1 0 1.843378 -1.212958 -1.065917 5 6 0 1.253611 0.703103 -0.283438 6 1 0 1.838793 1.233066 -1.051862 7 6 0 0.378649 1.410246 0.519190 8 1 0 0.081573 1.030282 1.508853 9 6 0 -1.452900 0.690477 -0.263602 10 1 0 -2.003041 1.258636 0.501156 11 6 0 -1.458893 -0.692626 -0.240846 12 1 0 -2.000186 -1.226337 0.554497 13 1 0 0.095945 -1.056023 1.505118 14 1 0 -1.284239 1.222089 -1.211542 15 1 0 -1.314977 -1.259081 -1.172294 16 1 0 0.266069 2.495477 0.389438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805200 3.8573457 2.4558477 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 142.2152336492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000254 0.001014 0.002203 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111676088534 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -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 -0.000043770 -0.000410211 -0.000412706 2 1 0.000037063 -0.000070608 -0.000049799 3 6 0.000304777 0.000081734 0.000015133 4 1 -0.000109861 -0.000042259 0.000037297 5 6 0.000140856 0.000173250 0.000106670 6 1 -0.000144245 0.000023426 0.000081852 7 6 0.000001865 -0.000065013 -0.000133511 8 1 -0.000070512 0.000319475 0.000010975 9 6 -0.000021489 -0.000245206 0.000269769 10 1 -0.000168546 -0.000194021 -0.000079678 11 6 0.000052194 0.000296200 0.000039688 12 1 0.000060371 -0.000023786 -0.000008913 13 1 -0.000123904 0.000071124 0.000117226 14 1 0.000006863 0.000082888 -0.000139803 15 1 -0.000039539 0.000033678 0.000107273 16 1 0.000117879 -0.000030671 0.000038527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412706 RMS 0.000149731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326548 RMS 0.000094520 Search for a saddle point. Step number 24 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 16 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07888 0.00119 0.00805 0.00971 0.01489 Eigenvalues --- 0.01774 0.01837 0.02347 0.02900 0.02968 Eigenvalues --- 0.03458 0.03642 0.03763 0.04187 0.04476 Eigenvalues --- 0.04892 0.05465 0.05653 0.05933 0.07264 Eigenvalues --- 0.07803 0.08419 0.09473 0.10152 0.11666 Eigenvalues --- 0.11804 0.12312 0.14501 0.33829 0.34142 Eigenvalues --- 0.34184 0.34312 0.34795 0.35288 0.38138 Eigenvalues --- 0.38655 0.38760 0.39034 0.46330 0.76090 Eigenvalues --- 0.77815 0.86758 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D23 1 0.60567 0.52365 -0.20745 0.18308 -0.18028 D40 D6 D20 D36 A26 1 0.16410 0.16007 -0.15988 -0.13228 -0.12239 RFO step: Lambda0=6.294784574D-08 Lambda=-7.97079374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02412920 RMS(Int)= 0.00032084 Iteration 2 RMS(Cart)= 0.00038886 RMS(Int)= 0.00009176 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07660 0.00009 0.00000 0.00010 0.00010 2.07670 R2 2.61108 0.00032 0.00000 0.00082 0.00082 2.61191 R3 4.00565 -0.00001 0.00000 0.00419 0.00417 4.00982 R4 2.08002 0.00003 0.00000 0.00031 0.00031 2.08034 R5 2.08209 0.00002 0.00000 0.00043 0.00043 2.08252 R6 2.64058 0.00033 0.00000 0.00128 0.00135 2.64193 R7 2.08194 0.00004 0.00000 0.00050 0.00050 2.08244 R8 2.61153 0.00010 0.00000 -0.00049 -0.00042 2.61111 R9 2.08047 -0.00003 0.00000 -0.00068 -0.00068 2.07978 R10 4.00221 -0.00011 0.00000 0.00403 0.00400 4.00620 R11 2.07632 -0.00001 0.00000 0.00060 0.00060 2.07692 R12 2.07897 -0.00002 0.00000 0.00045 0.00045 2.07942 R13 2.61406 -0.00023 0.00000 -0.00158 -0.00165 2.61241 R14 2.07840 -0.00006 0.00000 -0.00083 -0.00083 2.07757 R15 2.07906 0.00000 0.00000 -0.00017 -0.00017 2.07889 R16 2.07799 0.00000 0.00000 0.00032 0.00032 2.07831 A1 2.09328 0.00009 0.00000 0.00258 0.00264 2.09592 A2 1.77369 0.00010 0.00000 0.00253 0.00261 1.77630 A3 2.00114 0.00002 0.00000 0.00577 0.00575 2.00689 A4 1.73849 -0.00027 0.00000 -0.01192 -0.01203 1.72646 A5 2.11814 -0.00010 0.00000 -0.00763 -0.00765 2.11049 A6 1.54793 0.00015 0.00000 0.00809 0.00804 1.55597 A7 2.08848 -0.00007 0.00000 -0.00166 -0.00162 2.08686 A8 2.11411 0.00015 0.00000 0.00485 0.00475 2.11886 A9 2.06661 -0.00007 0.00000 -0.00188 -0.00186 2.06475 A10 2.06704 0.00000 0.00000 -0.00169 -0.00170 2.06534 A11 2.11328 0.00000 0.00000 0.00414 0.00411 2.11739 A12 2.08890 0.00000 0.00000 -0.00099 -0.00100 2.08791 A13 2.11336 0.00010 0.00000 0.00606 0.00607 2.11943 A14 1.73044 -0.00019 0.00000 0.00276 0.00252 1.73296 A15 2.09635 0.00000 0.00000 -0.00209 -0.00206 2.09429 A16 1.55240 0.00008 0.00000 0.00064 0.00067 1.55306 A17 2.00357 -0.00009 0.00000 -0.00401 -0.00402 1.99955 A18 1.77564 0.00008 0.00000 -0.00308 -0.00295 1.77269 A19 1.57081 -0.00007 0.00000 0.00238 0.00263 1.57343 A20 1.91503 0.00021 0.00000 0.00771 0.00728 1.92230 A21 1.59247 -0.00008 0.00000 -0.01034 -0.01021 1.58226 A22 2.09759 -0.00009 0.00000 -0.00671 -0.00670 2.09089 A23 2.01108 0.00006 0.00000 0.00052 0.00050 2.01158 A24 2.09223 0.00001 0.00000 0.00608 0.00614 2.09837 A25 1.92057 0.00009 0.00000 -0.00124 -0.00165 1.91892 A26 1.57943 -0.00006 0.00000 -0.00881 -0.00868 1.57075 A27 1.57988 -0.00003 0.00000 0.00733 0.00756 1.58743 A28 2.09331 0.00002 0.00000 0.00341 0.00346 2.09677 A29 2.09504 -0.00005 0.00000 -0.00251 -0.00252 2.09252 A30 2.01180 0.00002 0.00000 0.00029 0.00028 2.01208 D1 -0.00956 -0.00009 0.00000 -0.00633 -0.00635 -0.01591 D2 2.95027 -0.00005 0.00000 0.00191 0.00186 2.95213 D3 -1.92018 -0.00007 0.00000 -0.00240 -0.00245 -1.92263 D4 1.03965 -0.00003 0.00000 0.00584 0.00576 1.04540 D5 2.71612 -0.00005 0.00000 -0.00295 -0.00295 2.71317 D6 -0.60724 -0.00002 0.00000 0.00529 0.00526 -0.60198 D7 -3.03406 0.00001 0.00000 -0.03669 -0.03665 -3.07071 D8 1.11453 -0.00001 0.00000 -0.03625 -0.03626 1.07827 D9 -0.89739 -0.00002 0.00000 -0.03652 -0.03649 -0.93388 D10 -0.87903 0.00005 0.00000 -0.03733 -0.03723 -0.91626 D11 -3.01362 0.00003 0.00000 -0.03689 -0.03685 -3.05047 D12 1.25764 0.00001 0.00000 -0.03716 -0.03707 1.22056 D13 1.24342 -0.00004 0.00000 -0.04452 -0.04450 1.19892 D14 -0.89118 -0.00007 0.00000 -0.04408 -0.04412 -0.93529 D15 -2.90310 -0.00008 0.00000 -0.04435 -0.04434 -2.94744 D16 -2.96464 -0.00003 0.00000 -0.00782 -0.00779 -2.97243 D17 -0.00237 -0.00003 0.00000 0.00135 0.00131 -0.00106 D18 -0.00260 0.00001 0.00000 0.00034 0.00033 -0.00226 D19 2.95967 0.00001 0.00000 0.00950 0.00943 2.96910 D20 0.59727 0.00008 0.00000 0.01332 0.01334 0.61060 D21 -1.04892 0.00008 0.00000 0.00961 0.00970 -1.03921 D22 -2.95767 0.00011 0.00000 0.01228 0.01237 -2.94530 D23 -2.72587 0.00008 0.00000 0.02253 0.02249 -2.70338 D24 1.91113 0.00008 0.00000 0.01882 0.01886 1.92999 D25 0.00238 0.00011 0.00000 0.02149 0.02152 0.02390 D26 3.06777 -0.00008 0.00000 -0.04904 -0.04900 3.01877 D27 0.93353 0.00000 0.00000 -0.04451 -0.04451 0.88902 D28 -1.20422 -0.00003 0.00000 -0.04856 -0.04855 -1.25277 D29 0.95000 -0.00018 0.00000 -0.05552 -0.05549 0.89451 D30 -1.18424 -0.00010 0.00000 -0.05099 -0.05100 -1.23524 D31 2.96119 -0.00013 0.00000 -0.05504 -0.05503 2.90616 D32 -1.05931 -0.00012 0.00000 -0.05131 -0.05129 -1.11061 D33 3.08963 -0.00004 0.00000 -0.04678 -0.04680 3.04283 D34 0.95188 -0.00006 0.00000 -0.05084 -0.05084 0.90104 D35 -0.03167 0.00003 0.00000 0.04788 0.04796 0.01629 D36 1.76164 0.00004 0.00000 0.03766 0.03765 1.79929 D37 -1.82641 0.00003 0.00000 0.04074 0.04083 -1.78558 D38 -1.81253 0.00002 0.00000 0.04301 0.04311 -1.76942 D39 -0.01922 0.00002 0.00000 0.03279 0.03280 0.01358 D40 2.67591 0.00002 0.00000 0.03587 0.03598 2.71189 D41 1.77378 0.00007 0.00000 0.04314 0.04314 1.81692 D42 -2.71609 0.00008 0.00000 0.03293 0.03283 -2.68326 D43 -0.02096 0.00007 0.00000 0.03600 0.03601 0.01504 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.079813 0.001800 NO RMS Displacement 0.024110 0.001200 NO Predicted change in Energy=-4.194074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283452 -1.487487 -0.450848 2 1 0 0.480138 -2.539480 -0.700453 3 6 0 0.457429 -1.038532 0.844737 4 1 0 0.779502 -1.745288 1.626539 5 6 0 0.435141 0.325081 1.152317 6 1 0 0.738356 0.637968 2.164504 7 6 0 0.239359 1.279270 0.172318 8 1 0 -0.425679 1.093727 -0.684747 9 6 0 1.900338 0.840094 -1.069712 10 1 0 1.530493 1.553445 -1.821496 11 6 0 1.932357 -0.510769 -1.361686 12 1 0 1.601283 -0.870855 -2.347052 13 1 0 -0.390175 -0.962802 -1.145714 14 1 0 2.587171 1.261085 -0.321575 15 1 0 2.637554 -1.169100 -0.833629 16 1 0 0.407915 2.341557 0.398294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098944 0.000000 3 C 1.382161 2.154292 0.000000 4 H 2.151294 2.476944 1.102020 0.000000 5 C 2.424573 3.411817 1.398050 2.151720 0.000000 6 H 3.400671 4.286121 2.152059 2.443565 1.101980 7 C 2.836411 3.924609 2.423203 3.399186 1.381740 8 H 2.687050 3.744455 2.768705 3.854155 2.169477 9 C 2.900853 3.684406 3.045708 3.900031 2.710987 10 H 3.561046 4.371730 3.870221 4.830587 3.398858 11 C 2.121907 2.581054 2.705965 3.432579 3.043109 12 H 2.390084 2.598570 3.394707 4.150830 3.877594 13 H 1.100866 1.855160 2.164732 3.108990 2.760569 14 H 3.588660 4.362045 3.344297 4.012617 2.771226 15 H 2.406176 2.559320 2.754433 3.136364 3.320720 16 H 3.924043 5.003697 3.409805 4.283569 2.153013 6 7 8 9 10 6 H 0.000000 7 C 2.151528 0.000000 8 H 3.111418 1.100573 0.000000 9 C 3.442558 2.119991 2.371262 0.000000 10 H 4.165786 2.391128 2.308711 1.100379 0.000000 11 C 3.896056 2.902352 2.931380 1.382427 2.152649 12 H 4.834804 3.581215 3.275884 2.156010 2.481623 13 H 3.846244 2.675894 2.107857 2.915933 3.236842 14 H 3.160218 2.399267 3.039271 1.099401 1.857904 15 H 3.982619 3.571804 3.811292 2.153157 3.100599 16 H 2.476066 1.099058 1.850658 2.576190 2.609362 11 12 13 14 15 11 C 0.000000 12 H 1.100100 0.000000 13 H 2.375950 2.327568 0.000000 14 H 2.156404 3.101565 3.806504 0.000000 15 H 1.099794 1.858294 3.050754 2.484057 0.000000 16 H 3.682012 4.390973 3.733591 2.536688 4.337469 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 0.388861 -1.416223 0.515611 2 1 0 0.282191 -2.500950 0.375369 3 6 0 1.254328 -0.695736 -0.285784 4 1 0 1.846277 -1.218503 -1.054392 5 6 0 1.250829 0.702307 -0.288997 6 1 0 1.841693 1.225054 -1.058396 7 6 0 0.380400 1.420166 0.508647 8 1 0 0.090769 1.062806 1.508482 9 6 0 -1.459759 0.685731 -0.245530 10 1 0 -2.002229 1.222477 0.547227 11 6 0 -1.451490 -0.696619 -0.257544 12 1 0 -1.996042 -1.258935 0.515428 13 1 0 0.097354 -1.045040 1.510173 14 1 0 -1.316131 1.248215 -1.179161 15 1 0 -1.286567 -1.235562 -1.201941 16 1 0 0.263676 2.502685 0.358792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638542 3.8629151 2.4521178 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 142.1674499882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000396 -0.000412 -0.001059 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111681135941 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -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 -0.000109981 0.001191812 0.001126621 2 1 -0.000032017 0.000287857 -0.000019240 3 6 -0.000440426 -0.000253026 0.000030027 4 1 0.000209088 0.000085363 -0.000061923 5 6 -0.000581948 -0.000465871 -0.000326567 6 1 0.000350039 -0.000016306 -0.000181613 7 6 -0.000055854 -0.000118538 0.000305491 8 1 0.000181782 -0.000495737 -0.000117873 9 6 -0.000179254 0.000292423 -0.000858036 10 1 0.000159365 0.000173674 0.000009665 11 6 0.000383047 -0.000222590 0.000239618 12 1 -0.000206464 0.000084759 0.000070898 13 1 0.000410651 -0.000186338 -0.000412904 14 1 0.000009405 -0.000220105 0.000185343 15 1 -0.000051792 -0.000098165 -0.000143243 16 1 -0.000045640 -0.000039211 0.000153736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191812 RMS 0.000355199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919538 RMS 0.000237560 Search for a saddle point. Step number 25 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 15 16 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07874 0.00138 0.00829 0.01125 0.01577 Eigenvalues --- 0.01765 0.01946 0.02360 0.02908 0.02992 Eigenvalues --- 0.03479 0.03657 0.03922 0.04191 0.04503 Eigenvalues --- 0.04906 0.05461 0.05654 0.06012 0.07267 Eigenvalues --- 0.08055 0.08460 0.09475 0.10229 0.11764 Eigenvalues --- 0.11862 0.12685 0.14514 0.33831 0.34144 Eigenvalues --- 0.34218 0.34327 0.34798 0.35289 0.38137 Eigenvalues --- 0.38659 0.38771 0.39037 0.46537 0.76141 Eigenvalues --- 0.77917 0.86884 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D23 1 0.60761 0.52420 -0.20565 0.18085 -0.17536 D40 D6 D20 D36 A26 1 0.16682 0.16086 -0.15904 -0.13250 -0.12150 RFO step: Lambda0=5.911989507D-07 Lambda=-5.62067135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696734 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07670 -0.00028 0.00000 -0.00009 -0.00009 2.07662 R2 2.61191 -0.00078 0.00000 -0.00077 -0.00077 2.61113 R3 4.00982 -0.00009 0.00000 -0.00610 -0.00610 4.00372 R4 2.08034 -0.00008 0.00000 -0.00032 -0.00032 2.08001 R5 2.08252 -0.00004 0.00000 -0.00040 -0.00040 2.08211 R6 2.64193 -0.00092 0.00000 -0.00115 -0.00114 2.64079 R7 2.08244 -0.00008 0.00000 -0.00030 -0.00030 2.08214 R8 2.61111 -0.00035 0.00000 0.00025 0.00026 2.61137 R9 2.07978 0.00007 0.00000 0.00041 0.00041 2.08020 R10 4.00620 0.00024 0.00000 -0.00184 -0.00184 4.00436 R11 2.07692 -0.00001 0.00000 -0.00039 -0.00039 2.07653 R12 2.07942 0.00005 0.00000 -0.00028 -0.00028 2.07914 R13 2.61241 -0.00012 0.00000 0.00110 0.00109 2.61350 R14 2.07757 0.00005 0.00000 0.00049 0.00049 2.07806 R15 2.07889 -0.00003 0.00000 0.00036 0.00036 2.07925 R16 2.07831 -0.00004 0.00000 -0.00041 -0.00041 2.07790 A1 2.09592 -0.00023 0.00000 -0.00202 -0.00201 2.09391 A2 1.77630 -0.00038 0.00000 -0.00250 -0.00250 1.77380 A3 2.00689 -0.00010 0.00000 -0.00466 -0.00467 2.00222 A4 1.72646 0.00078 0.00000 0.00757 0.00757 1.73403 A5 2.11049 0.00036 0.00000 0.00686 0.00687 2.11736 A6 1.55597 -0.00049 0.00000 -0.00572 -0.00574 1.55023 A7 2.08686 0.00025 0.00000 0.00149 0.00149 2.08834 A8 2.11886 -0.00049 0.00000 -0.00434 -0.00435 2.11452 A9 2.06475 0.00022 0.00000 0.00184 0.00183 2.06658 A10 2.06534 0.00005 0.00000 0.00097 0.00096 2.06630 A11 2.11739 -0.00007 0.00000 -0.00232 -0.00232 2.11507 A12 2.08791 0.00001 0.00000 0.00040 0.00039 2.08829 A13 2.11943 -0.00013 0.00000 -0.00450 -0.00450 2.11493 A14 1.73296 0.00058 0.00000 0.00226 0.00225 1.73521 A15 2.09429 -0.00014 0.00000 0.00041 0.00041 2.09470 A16 1.55306 -0.00031 0.00000 -0.00323 -0.00322 1.54985 A17 1.99955 0.00024 0.00000 0.00370 0.00370 2.00325 A18 1.77269 -0.00020 0.00000 0.00161 0.00161 1.77430 A19 1.57343 0.00019 0.00000 0.00155 0.00157 1.57500 A20 1.92230 -0.00046 0.00000 -0.00319 -0.00321 1.91909 A21 1.58226 0.00021 0.00000 0.00246 0.00246 1.58472 A22 2.09089 0.00014 0.00000 0.00339 0.00340 2.09429 A23 2.01158 0.00000 0.00000 0.00008 0.00008 2.01166 A24 2.09837 -0.00010 0.00000 -0.00370 -0.00370 2.09467 A25 1.91892 -0.00026 0.00000 -0.00059 -0.00061 1.91831 A26 1.57075 0.00008 0.00000 0.00205 0.00205 1.57280 A27 1.58743 0.00005 0.00000 -0.00044 -0.00043 1.58700 A28 2.09677 -0.00012 0.00000 -0.00368 -0.00367 2.09310 A29 2.09252 0.00021 0.00000 0.00335 0.00335 2.09586 A30 2.01208 -0.00002 0.00000 -0.00009 -0.00009 2.01199 D1 -0.01591 0.00013 0.00000 0.00519 0.00518 -0.01072 D2 2.95213 0.00004 0.00000 -0.00148 -0.00148 2.95065 D3 -1.92263 0.00016 0.00000 0.00390 0.00391 -1.91872 D4 1.04540 0.00007 0.00000 -0.00276 -0.00276 1.04265 D5 2.71317 0.00019 0.00000 0.00463 0.00462 2.71779 D6 -0.60198 0.00010 0.00000 -0.00203 -0.00204 -0.60402 D7 -3.07071 -0.00018 0.00000 0.00601 0.00602 -3.06469 D8 1.07827 -0.00002 0.00000 0.00927 0.00927 1.08754 D9 -0.93388 0.00000 0.00000 0.00933 0.00933 -0.92455 D10 -0.91626 -0.00028 0.00000 0.00571 0.00572 -0.91054 D11 -3.05047 -0.00012 0.00000 0.00897 0.00898 -3.04150 D12 1.22056 -0.00010 0.00000 0.00903 0.00903 1.22960 D13 1.19892 0.00006 0.00000 0.01227 0.01226 1.21118 D14 -0.93529 0.00022 0.00000 0.01553 0.01552 -0.91977 D15 -2.94744 0.00025 0.00000 0.01558 0.01558 -2.93186 D16 -2.97243 0.00013 0.00000 0.00959 0.00958 -2.96285 D17 -0.00106 0.00006 0.00000 0.00321 0.00320 0.00214 D18 -0.00226 0.00005 0.00000 0.00298 0.00297 0.00071 D19 2.96910 -0.00002 0.00000 -0.00340 -0.00340 2.96570 D20 0.61060 -0.00010 0.00000 -0.00700 -0.00700 0.60360 D21 -1.03921 -0.00007 0.00000 -0.00362 -0.00362 -1.04283 D22 -2.94530 -0.00016 0.00000 -0.00723 -0.00723 -2.95253 D23 -2.70338 -0.00017 0.00000 -0.01340 -0.01341 -2.71678 D24 1.92999 -0.00014 0.00000 -0.01002 -0.01002 1.91997 D25 0.02390 -0.00023 0.00000 -0.01363 -0.01363 0.01027 D26 3.01877 0.00006 0.00000 0.01334 0.01334 3.03211 D27 0.88902 -0.00007 0.00000 0.00971 0.00971 0.89873 D28 -1.25277 0.00006 0.00000 0.01346 0.01347 -1.23930 D29 0.89451 0.00020 0.00000 0.01832 0.01832 0.91283 D30 -1.23524 0.00008 0.00000 0.01470 0.01470 -1.22054 D31 2.90616 0.00021 0.00000 0.01845 0.01845 2.92461 D32 -1.11061 0.00004 0.00000 0.01511 0.01512 -1.09549 D33 3.04283 -0.00009 0.00000 0.01149 0.01149 3.05432 D34 0.90104 0.00005 0.00000 0.01524 0.01524 0.91628 D35 0.01629 0.00003 0.00000 -0.00936 -0.00935 0.00694 D36 1.79929 -0.00011 0.00000 -0.00901 -0.00900 1.79029 D37 -1.78558 0.00004 0.00000 -0.01010 -0.01009 -1.79568 D38 -1.76942 0.00003 0.00000 -0.01088 -0.01087 -1.78028 D39 0.01358 -0.00011 0.00000 -0.01052 -0.01052 0.00306 D40 2.71189 0.00004 0.00000 -0.01162 -0.01161 2.70028 D41 1.81692 -0.00007 0.00000 -0.01032 -0.01032 1.80660 D42 -2.68326 -0.00021 0.00000 -0.00997 -0.00997 -2.69323 D43 0.01504 -0.00006 0.00000 -0.01106 -0.01106 0.00398 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.026625 0.001800 NO RMS Displacement 0.006970 0.001200 NO Predicted change in Energy=-2.795335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285396 -1.483197 -0.447358 2 1 0 0.483252 -2.534949 -0.696856 3 6 0 0.455430 -1.037610 0.849477 4 1 0 0.779683 -1.743934 1.630468 5 6 0 0.433187 0.326043 1.154115 6 1 0 0.741460 0.642445 2.163506 7 6 0 0.237927 1.276028 0.169743 8 1 0 -0.422488 1.079637 -0.688759 9 6 0 1.902039 0.840372 -1.067659 10 1 0 1.539771 1.560610 -1.816346 11 6 0 1.929123 -0.510230 -1.364036 12 1 0 1.590832 -0.862752 -2.349899 13 1 0 -0.384655 -0.962114 -1.148095 14 1 0 2.589370 1.252175 -0.314502 15 1 0 2.634906 -1.174455 -0.844669 16 1 0 0.399403 2.339843 0.392671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098898 0.000000 3 C 1.381753 2.152659 0.000000 4 H 2.151665 2.475886 1.101807 0.000000 5 C 2.420725 3.407914 1.397444 2.152156 0.000000 6 H 3.397493 4.283010 2.151993 2.445485 1.101822 7 C 2.827789 3.915957 2.421212 3.398144 1.381878 8 H 2.669737 3.726347 2.760371 3.846633 2.167088 9 C 2.897806 3.680114 3.048755 3.901052 2.712626 10 H 3.565437 4.375282 3.877262 4.835108 3.401812 11 C 2.118679 2.575880 2.711004 3.436610 3.046024 12 H 2.389304 2.599139 3.399370 4.156652 3.877046 13 H 1.100695 1.852212 2.168349 3.112449 2.761954 14 H 3.578855 4.350199 3.339411 4.004316 2.768335 15 H 2.402785 2.549982 2.763870 3.145229 3.330796 16 H 3.915902 4.995768 3.408666 4.284156 2.153214 6 7 8 9 10 6 H 0.000000 7 C 2.151758 0.000000 8 H 3.111483 1.100792 0.000000 9 C 3.438974 2.119016 2.367328 0.000000 10 H 4.161676 2.391722 2.313709 1.100233 0.000000 11 C 3.896505 2.898851 2.917834 1.383003 2.155124 12 H 4.832998 3.571180 3.253570 2.154442 2.481929 13 H 3.848304 2.670877 2.093124 2.912798 3.242546 14 H 3.150725 2.400905 3.039923 1.099660 1.858044 15 H 3.991915 3.574829 3.801697 2.155538 3.102266 16 H 2.476695 1.098852 1.852867 2.576605 2.605264 11 12 13 14 15 11 C 0.000000 12 H 1.100290 0.000000 13 H 2.367361 2.314466 0.000000 14 H 2.154882 3.100457 3.800365 0.000000 15 H 1.099575 1.858216 3.042188 2.484287 0.000000 16 H 3.680894 4.381531 3.727148 2.545402 4.344971 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 0.386327 -1.412314 0.513270 2 1 0 0.277571 -2.496684 0.372235 3 6 0 1.257485 -0.696288 -0.285248 4 1 0 1.847453 -1.219959 -1.054459 5 6 0 1.253654 0.701150 -0.287308 6 1 0 1.840300 1.225512 -1.058607 7 6 0 0.380501 1.415468 0.510777 8 1 0 0.087741 1.047850 1.506213 9 6 0 -1.458679 0.687944 -0.249717 10 1 0 -2.004125 1.232985 0.535096 11 6 0 -1.453347 -0.695040 -0.254790 12 1 0 -1.997354 -1.248914 0.524901 13 1 0 0.088368 -1.045274 1.507268 14 1 0 -1.307744 1.242069 -1.187489 15 1 0 -1.294544 -1.242171 -1.195267 16 1 0 0.266684 2.499071 0.368208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781489 3.8578865 2.4540924 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 142.2035834954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000466 0.000606 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656145335 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -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 0.000084172 -0.000222600 -0.000201263 2 1 -0.000018578 -0.000038737 -0.000010173 3 6 0.000099271 0.000182589 0.000053122 4 1 -0.000025045 -0.000011713 0.000017905 5 6 0.000020238 0.000033964 0.000124380 6 1 -0.000016278 0.000011850 0.000019044 7 6 -0.000043094 -0.000080916 -0.000086397 8 1 -0.000055245 0.000103562 -0.000010357 9 6 0.000117910 -0.000028128 0.000191622 10 1 0.000016981 -0.000031669 -0.000014583 11 6 -0.000174546 0.000055926 -0.000149158 12 1 0.000042064 -0.000052798 -0.000007132 13 1 -0.000111944 0.000028364 0.000063130 14 1 -0.000003557 -0.000023252 0.000013827 15 1 0.000047516 0.000082841 0.000016596 16 1 0.000020136 -0.000009284 -0.000020562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222600 RMS 0.000083603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198887 RMS 0.000045336 Search for a saddle point. Step number 26 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 15 16 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07888 -0.00039 0.00863 0.01076 0.01589 Eigenvalues --- 0.01784 0.02001 0.02378 0.02912 0.03037 Eigenvalues --- 0.03484 0.03664 0.04076 0.04205 0.04515 Eigenvalues --- 0.04913 0.05443 0.05646 0.06028 0.07269 Eigenvalues --- 0.08113 0.08457 0.09465 0.10239 0.11752 Eigenvalues --- 0.11853 0.12812 0.14526 0.33833 0.34144 Eigenvalues --- 0.34220 0.34327 0.34799 0.35290 0.38137 Eigenvalues --- 0.38659 0.38774 0.39038 0.46520 0.76126 Eigenvalues --- 0.77993 0.86740 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D23 1 -0.60763 -0.52435 0.20524 -0.18232 0.17198 D40 D6 D20 D36 A26 1 -0.16889 -0.16287 0.15681 0.13206 0.12155 RFO step: Lambda0=1.523547773D-08 Lambda=-4.07760088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08410607 RMS(Int)= 0.00383616 Iteration 2 RMS(Cart)= 0.00480348 RMS(Int)= 0.00134269 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00134268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07662 0.00004 0.00000 0.00048 0.00048 2.07710 R2 2.61113 0.00020 0.00000 0.00276 0.00339 2.61452 R3 4.00372 0.00003 0.00000 0.02186 0.02161 4.02533 R4 2.08001 0.00004 0.00000 0.00222 0.00222 2.08223 R5 2.08211 0.00001 0.00000 0.00131 0.00131 2.08342 R6 2.64079 0.00004 0.00000 0.00108 0.00203 2.64282 R7 2.08214 0.00002 0.00000 0.00048 0.00048 2.08262 R8 2.61137 0.00004 0.00000 -0.00105 -0.00070 2.61068 R9 2.08020 0.00002 0.00000 -0.00021 -0.00021 2.07999 R10 4.00436 0.00000 0.00000 -0.00163 -0.00202 4.00234 R11 2.07653 -0.00001 0.00000 0.00114 0.00114 2.07766 R12 2.07914 -0.00002 0.00000 -0.00021 -0.00021 2.07893 R13 2.61350 -0.00002 0.00000 -0.00107 -0.00203 2.61147 R14 2.07806 0.00000 0.00000 0.00002 0.00002 2.07807 R15 2.07925 0.00001 0.00000 -0.00170 -0.00170 2.07755 R16 2.07790 -0.00001 0.00000 0.00177 0.00177 2.07966 A1 2.09391 0.00005 0.00000 0.00292 0.00332 2.09723 A2 1.77380 0.00005 0.00000 0.00318 0.00494 1.77874 A3 2.00222 0.00001 0.00000 0.00250 0.00227 2.00449 A4 1.73403 -0.00012 0.00000 0.00816 0.00543 1.73946 A5 2.11736 -0.00007 0.00000 -0.01322 -0.01329 2.10407 A6 1.55023 0.00011 0.00000 0.00735 0.00768 1.55790 A7 2.08834 -0.00004 0.00000 -0.00348 -0.00316 2.08518 A8 2.11452 0.00009 0.00000 0.01110 0.01036 2.12488 A9 2.06658 -0.00005 0.00000 -0.00543 -0.00522 2.06136 A10 2.06630 0.00001 0.00000 0.00058 0.00091 2.06721 A11 2.11507 -0.00001 0.00000 -0.00237 -0.00352 2.11155 A12 2.08829 0.00000 0.00000 -0.00104 -0.00050 2.08779 A13 2.11493 0.00007 0.00000 0.01890 0.01887 2.13380 A14 1.73521 -0.00008 0.00000 -0.02912 -0.03167 1.70354 A15 2.09470 -0.00002 0.00000 -0.00148 -0.00100 2.09370 A16 1.54985 0.00006 0.00000 0.02212 0.02245 1.57230 A17 2.00325 -0.00004 0.00000 -0.01361 -0.01383 1.98943 A18 1.77430 0.00002 0.00000 0.00027 0.00195 1.77625 A19 1.57500 -0.00002 0.00000 -0.02309 -0.02047 1.55453 A20 1.91909 0.00006 0.00000 -0.01106 -0.01748 1.90162 A21 1.58472 -0.00001 0.00000 0.03054 0.03320 1.61791 A22 2.09429 -0.00003 0.00000 0.00392 0.00429 2.09858 A23 2.01166 0.00002 0.00000 0.00205 0.00195 2.01361 A24 2.09467 0.00000 0.00000 -0.00401 -0.00368 2.09099 A25 1.91831 0.00003 0.00000 0.01613 0.00945 1.92776 A26 1.57280 0.00000 0.00000 0.03064 0.03282 1.60561 A27 1.58700 0.00002 0.00000 -0.03729 -0.03468 1.55232 A28 2.09310 0.00007 0.00000 0.01170 0.01177 2.10487 A29 2.09586 -0.00009 0.00000 -0.01432 -0.01392 2.08194 A30 2.01199 0.00001 0.00000 -0.00176 -0.00169 2.01030 D1 -0.01072 -0.00001 0.00000 -0.01127 -0.01160 -0.02232 D2 2.95065 0.00001 0.00000 0.00241 0.00124 2.95188 D3 -1.91872 -0.00001 0.00000 -0.02170 -0.02256 -1.94128 D4 1.04265 0.00001 0.00000 -0.00801 -0.00972 1.03292 D5 2.71779 -0.00005 0.00000 -0.03272 -0.03212 2.68567 D6 -0.60402 -0.00003 0.00000 -0.01903 -0.01928 -0.62331 D7 -3.06469 0.00006 0.00000 0.15654 0.15674 -2.90796 D8 1.08754 -0.00002 0.00000 0.12697 0.12660 1.21414 D9 -0.92455 -0.00003 0.00000 0.12852 0.12873 -0.79581 D10 -0.91054 0.00009 0.00000 0.16363 0.16396 -0.74659 D11 -3.04150 0.00001 0.00000 0.13406 0.13382 -2.90768 D12 1.22960 0.00000 0.00000 0.13561 0.13595 1.36555 D13 1.21118 0.00002 0.00000 0.15215 0.15231 1.36349 D14 -0.91977 -0.00005 0.00000 0.12258 0.12217 -0.79761 D15 -2.93186 -0.00006 0.00000 0.12413 0.12431 -2.80756 D16 -2.96285 -0.00001 0.00000 -0.02100 -0.02009 -2.98293 D17 0.00214 -0.00003 0.00000 -0.03938 -0.03923 -0.03709 D18 0.00071 0.00001 0.00000 -0.00731 -0.00724 -0.00653 D19 2.96570 -0.00001 0.00000 -0.02569 -0.02639 2.93931 D20 0.60360 0.00004 0.00000 -0.00305 -0.00282 0.60078 D21 -1.04283 0.00001 0.00000 -0.01530 -0.01335 -1.05619 D22 -2.95253 0.00005 0.00000 0.00448 0.00558 -2.94695 D23 -2.71678 0.00002 0.00000 -0.02149 -0.02205 -2.73883 D24 1.91997 -0.00001 0.00000 -0.03374 -0.03259 1.88738 D25 0.01027 0.00003 0.00000 -0.01396 -0.01365 -0.00339 D26 3.03211 0.00003 0.00000 0.15593 0.15573 -3.09534 D27 0.89873 0.00006 0.00000 0.16422 0.16328 1.06201 D28 -1.23930 0.00005 0.00000 0.15792 0.15731 -1.08199 D29 0.91283 -0.00004 0.00000 0.13494 0.13536 1.04820 D30 -1.22054 -0.00001 0.00000 0.14322 0.14290 -1.07764 D31 2.92461 -0.00002 0.00000 0.13693 0.13694 3.06155 D32 -1.09549 -0.00001 0.00000 0.14403 0.14434 -0.95115 D33 3.05432 0.00002 0.00000 0.15231 0.15188 -3.07699 D34 0.91628 0.00001 0.00000 0.14602 0.14591 1.06220 D35 0.00694 -0.00004 0.00000 -0.19074 -0.19064 -0.18370 D36 1.79029 0.00001 0.00000 -0.13573 -0.13632 1.65397 D37 -1.79568 -0.00004 0.00000 -0.14735 -0.14649 -1.94216 D38 -1.78028 -0.00004 0.00000 -0.15624 -0.15550 -1.93578 D39 0.00306 0.00001 0.00000 -0.10123 -0.10117 -0.09811 D40 2.70028 -0.00003 0.00000 -0.11285 -0.11134 2.58894 D41 1.80660 -0.00002 0.00000 -0.16175 -0.16257 1.64404 D42 -2.69323 0.00003 0.00000 -0.10673 -0.10824 -2.80148 D43 0.00398 -0.00001 0.00000 -0.11835 -0.11841 -0.11443 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.278312 0.001800 NO RMS Displacement 0.084177 0.001200 NO Predicted change in Energy=-1.699546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305697 -1.512738 -0.418970 2 1 0 0.538241 -2.563507 -0.642453 3 6 0 0.481718 -1.018922 0.861406 4 1 0 0.836363 -1.692778 1.658681 5 6 0 0.413845 0.350334 1.137785 6 1 0 0.710692 0.698801 2.140294 7 6 0 0.209864 1.270480 0.127690 8 1 0 -0.421613 1.052290 -0.747030 9 6 0 1.941805 0.828235 -1.008310 10 1 0 1.669677 1.635696 -1.704169 11 6 0 1.886016 -0.490777 -1.416752 12 1 0 1.483566 -0.753940 -2.405408 13 1 0 -0.414389 -1.041401 -1.107035 14 1 0 2.616227 1.118922 -0.189819 15 1 0 2.596064 -1.216379 -0.991946 16 1 0 0.340862 2.343596 0.327835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099152 0.000000 3 C 1.383547 2.156509 0.000000 4 H 2.151896 2.478359 1.102498 0.000000 5 C 2.430271 3.416897 1.398518 2.150386 0.000000 6 H 3.406576 4.291396 2.153731 2.442825 1.102077 7 C 2.838014 3.924335 2.419422 3.393720 1.381510 8 H 2.686256 3.742491 2.773624 3.860744 2.177902 9 C 2.916217 3.688869 3.006606 3.832799 2.677456 10 H 3.663989 4.476683 3.878198 4.804365 3.362436 11 C 2.130113 2.590800 2.727819 3.464804 3.066009 12 H 2.430861 2.697440 3.427243 4.221032 3.862375 13 H 1.101870 1.854763 2.162932 3.104490 2.768052 14 H 3.509515 4.252433 3.198684 3.806643 2.683980 15 H 2.379476 2.484257 2.818574 3.217037 3.428180 16 H 3.928138 5.006004 3.407501 4.278901 2.152775 6 7 8 9 10 6 H 0.000000 7 C 2.151331 0.000000 8 H 3.121492 1.100683 0.000000 9 C 3.383208 2.117946 2.388349 0.000000 10 H 4.071526 2.370684 2.372756 1.100122 0.000000 11 C 3.930529 2.880419 2.855650 1.381930 2.156688 12 H 4.834378 3.483846 3.105221 2.159895 2.497346 13 H 3.852176 2.694259 2.124429 3.009475 3.444815 14 H 3.039242 2.431947 3.089239 1.099669 1.859105 15 H 4.127162 3.623810 3.783281 2.146804 3.082172 16 H 2.475305 1.099453 1.845040 2.577716 2.529014 11 12 13 14 15 11 C 0.000000 12 H 1.099392 0.000000 13 H 2.385577 2.317465 0.000000 14 H 2.151675 3.114382 3.833135 0.000000 15 H 1.100511 1.857250 3.017729 2.469300 0.000000 16 H 3.669436 4.286155 3.753327 2.635352 4.416014 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 0.361715 -1.446841 0.480389 2 1 0 0.221610 -2.521984 0.299906 3 6 0 1.228401 -0.715965 -0.312629 4 1 0 1.792089 -1.224810 -1.111902 5 6 0 1.268440 0.681169 -0.265026 6 1 0 1.865061 1.215278 -1.022221 7 6 0 0.407397 1.389943 0.550335 8 1 0 0.079414 1.009775 1.529826 9 6 0 -1.408068 0.729264 -0.317583 10 1 0 -1.956539 1.388416 0.371596 11 6 0 -1.495473 -0.643524 -0.185128 12 1 0 -2.036122 -1.090802 0.661220 13 1 0 0.122824 -1.114045 1.503274 14 1 0 -1.161599 1.169528 -1.294667 15 1 0 -1.424398 -1.276567 -1.082530 16 1 0 0.323191 2.480934 0.443347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3538907 3.8688981 2.4604363 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 142.1740824027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.001624 -0.000654 0.014450 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112299867043 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -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 -0.001561022 0.002959635 0.002363102 2 1 0.000284626 0.000675097 0.000048187 3 6 -0.000920891 -0.001893460 -0.000385177 4 1 0.000269365 0.000146412 -0.000309356 5 6 0.000407906 -0.001738716 -0.002051965 6 1 -0.000457749 -0.000181766 -0.000113423 7 6 0.000355715 0.001868552 0.000479495 8 1 0.000544323 -0.001506664 0.000404552 9 6 -0.001705087 0.000931979 -0.002031787 10 1 -0.000731931 0.000089790 0.000204539 11 6 0.002468475 -0.001468900 0.001565250 12 1 -0.000321514 0.000556096 0.000179517 13 1 0.001677785 0.000044598 -0.000563175 14 1 0.000368470 0.000364564 -0.000515992 15 1 -0.000850879 -0.000811654 0.000183572 16 1 0.000172407 -0.000035564 0.000542659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959635 RMS 0.001130734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818427 RMS 0.000664094 Search for a saddle point. Step number 27 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 17 19 20 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07867 0.00174 0.00877 0.01145 0.01608 Eigenvalues --- 0.01825 0.02039 0.02367 0.02881 0.03115 Eigenvalues --- 0.03476 0.03643 0.04157 0.04396 0.04872 Eigenvalues --- 0.04915 0.05613 0.05663 0.06096 0.07267 Eigenvalues --- 0.08105 0.08489 0.09446 0.10202 0.11730 Eigenvalues --- 0.11845 0.12803 0.14549 0.33836 0.34140 Eigenvalues --- 0.34212 0.34319 0.34811 0.35292 0.38137 Eigenvalues --- 0.38675 0.38781 0.39039 0.46427 0.76059 Eigenvalues --- 0.77940 0.86709 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 0.60859 0.52223 -0.21021 0.18087 0.16873 D23 D6 D20 D36 A26 1 -0.16523 0.16399 -0.15391 -0.13103 -0.12554 RFO step: Lambda0=1.558133238D-07 Lambda=-9.73970137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05384034 RMS(Int)= 0.00157053 Iteration 2 RMS(Cart)= 0.00196209 RMS(Int)= 0.00055218 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00055218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07710 -0.00059 0.00000 -0.00041 -0.00041 2.07669 R2 2.61452 -0.00282 0.00000 -0.00384 -0.00360 2.61092 R3 4.02533 -0.00068 0.00000 -0.01644 -0.01653 4.00879 R4 2.08223 -0.00073 0.00000 -0.00239 -0.00239 2.07984 R5 2.08342 -0.00023 0.00000 -0.00120 -0.00120 2.08222 R6 2.64282 -0.00131 0.00000 -0.00244 -0.00204 2.64077 R7 2.08262 -0.00028 0.00000 -0.00066 -0.00066 2.08197 R8 2.61068 -0.00018 0.00000 0.00045 0.00062 2.61129 R9 2.07999 -0.00034 0.00000 0.00026 0.00026 2.08025 R10 4.00234 -0.00023 0.00000 -0.00080 -0.00097 4.00137 R11 2.07766 0.00008 0.00000 -0.00112 -0.00112 2.07654 R12 2.07893 0.00012 0.00000 0.00011 0.00011 2.07904 R13 2.61147 0.00021 0.00000 0.00245 0.00206 2.61353 R14 2.07807 -0.00006 0.00000 0.00007 0.00007 2.07815 R15 2.07755 -0.00018 0.00000 0.00140 0.00140 2.07895 R16 2.07966 0.00006 0.00000 -0.00167 -0.00167 2.07799 A1 2.09723 -0.00068 0.00000 -0.00473 -0.00454 2.09269 A2 1.77874 -0.00087 0.00000 -0.00604 -0.00533 1.77341 A3 2.00449 0.00010 0.00000 -0.00138 -0.00152 2.00297 A4 1.73946 0.00186 0.00000 0.00307 0.00199 1.74145 A5 2.10407 0.00082 0.00000 0.01257 0.01253 2.11659 A6 1.55790 -0.00163 0.00000 -0.01215 -0.01204 1.54587 A7 2.08518 0.00053 0.00000 0.00231 0.00244 2.08762 A8 2.12488 -0.00131 0.00000 -0.00839 -0.00873 2.11615 A9 2.06136 0.00075 0.00000 0.00438 0.00446 2.06582 A10 2.06721 -0.00017 0.00000 -0.00045 -0.00037 2.06684 A11 2.11155 0.00024 0.00000 0.00251 0.00206 2.11361 A12 2.08779 0.00002 0.00000 0.00101 0.00118 2.08897 A13 2.13380 -0.00119 0.00000 -0.01948 -0.01941 2.11439 A14 1.70354 0.00109 0.00000 0.02497 0.02391 1.72744 A15 2.09370 0.00028 0.00000 0.00223 0.00236 2.09606 A16 1.57230 -0.00067 0.00000 -0.01791 -0.01769 1.55461 A17 1.98943 0.00081 0.00000 0.01390 0.01378 2.00321 A18 1.77625 -0.00030 0.00000 -0.00118 -0.00051 1.77574 A19 1.55453 0.00022 0.00000 0.00982 0.01088 1.56540 A20 1.90162 -0.00082 0.00000 0.01446 0.01179 1.91340 A21 1.61791 0.00033 0.00000 -0.02084 -0.01972 1.59820 A22 2.09858 0.00035 0.00000 -0.00215 -0.00203 2.09655 A23 2.01361 -0.00015 0.00000 -0.00123 -0.00131 2.01230 A24 2.09099 -0.00008 0.00000 0.00152 0.00173 2.09273 A25 1.92776 -0.00047 0.00000 -0.00242 -0.00519 1.92257 A26 1.60561 -0.00003 0.00000 -0.02319 -0.02232 1.58329 A27 1.55232 -0.00009 0.00000 0.02057 0.02154 1.57386 A28 2.10487 -0.00076 0.00000 -0.01243 -0.01236 2.09250 A29 2.08194 0.00108 0.00000 0.01314 0.01324 2.09518 A30 2.01030 -0.00004 0.00000 0.00220 0.00224 2.01254 D1 -0.02232 0.00000 0.00000 0.00839 0.00826 -0.01406 D2 2.95188 -0.00015 0.00000 -0.00319 -0.00366 2.94822 D3 -1.94128 0.00007 0.00000 0.01552 0.01518 -1.92610 D4 1.03292 -0.00008 0.00000 0.00395 0.00326 1.03618 D5 2.68567 0.00068 0.00000 0.02524 0.02548 2.71115 D6 -0.62331 0.00054 0.00000 0.01366 0.01356 -0.60975 D7 -2.90796 -0.00083 0.00000 -0.09940 -0.09931 -3.00726 D8 1.21414 0.00017 0.00000 -0.07399 -0.07411 1.14003 D9 -0.79581 0.00021 0.00000 -0.07690 -0.07677 -0.87259 D10 -0.74659 -0.00118 0.00000 -0.10547 -0.10532 -0.85190 D11 -2.90768 -0.00018 0.00000 -0.08005 -0.08011 -2.98779 D12 1.36555 -0.00014 0.00000 -0.08296 -0.08278 1.28277 D13 1.36349 -0.00049 0.00000 -0.09472 -0.09468 1.26881 D14 -0.79761 0.00051 0.00000 -0.06930 -0.06947 -0.86708 D15 -2.80756 0.00055 0.00000 -0.07221 -0.07214 -2.87970 D16 -2.98293 -0.00011 0.00000 0.01044 0.01082 -2.97212 D17 -0.03709 0.00043 0.00000 0.02841 0.02847 -0.00862 D18 -0.00653 -0.00027 0.00000 -0.00116 -0.00112 -0.00766 D19 2.93931 0.00027 0.00000 0.01682 0.01653 2.95584 D20 0.60078 -0.00046 0.00000 -0.00237 -0.00231 0.59848 D21 -1.05619 -0.00014 0.00000 0.00664 0.00749 -1.04869 D22 -2.94695 -0.00059 0.00000 -0.00895 -0.00850 -2.95546 D23 -2.73883 0.00006 0.00000 0.01566 0.01540 -2.72344 D24 1.88738 0.00038 0.00000 0.02467 0.02520 1.91258 D25 -0.00339 -0.00006 0.00000 0.00908 0.00920 0.00582 D26 -3.09534 -0.00070 0.00000 -0.10056 -0.10063 3.08721 D27 1.06201 -0.00100 0.00000 -0.10492 -0.10527 0.95674 D28 -1.08199 -0.00084 0.00000 -0.10144 -0.10166 -1.18365 D29 1.04820 0.00053 0.00000 -0.08015 -0.07996 0.96823 D30 -1.07764 0.00022 0.00000 -0.08451 -0.08460 -1.16224 D31 3.06155 0.00039 0.00000 -0.08104 -0.08099 2.98055 D32 -0.95115 -0.00012 0.00000 -0.09018 -0.09005 -1.04120 D33 -3.07699 -0.00042 0.00000 -0.09454 -0.09469 3.11151 D34 1.06220 -0.00026 0.00000 -0.09107 -0.09108 0.97111 D35 -0.18370 0.00070 0.00000 0.12256 0.12253 -0.06117 D36 1.65397 -0.00010 0.00000 0.08422 0.08397 1.73794 D37 -1.94216 0.00059 0.00000 0.09211 0.09241 -1.84975 D38 -1.93578 0.00080 0.00000 0.10184 0.10212 -1.83366 D39 -0.09811 0.00000 0.00000 0.06350 0.06356 -0.03456 D40 2.58894 0.00069 0.00000 0.07139 0.07200 2.66094 D41 1.64404 0.00052 0.00000 0.10697 0.10660 1.75064 D42 -2.80148 -0.00028 0.00000 0.06863 0.06804 -2.73344 D43 -0.11443 0.00041 0.00000 0.07652 0.07648 -0.03794 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.170236 0.001800 NO RMS Displacement 0.053751 0.001200 NO Predicted change in Energy=-5.946136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293482 -1.491376 -0.435273 2 1 0 0.504835 -2.543005 -0.674154 3 6 0 0.462227 -1.031128 0.856481 4 1 0 0.795734 -1.726856 1.643146 5 6 0 0.426064 0.334680 1.149892 6 1 0 0.725231 0.662485 2.158282 7 6 0 0.230056 1.273517 0.155087 8 1 0 -0.418387 1.060885 -0.708690 9 6 0 1.917192 0.837388 -1.047778 10 1 0 1.584123 1.590355 -1.777504 11 6 0 1.913790 -0.504129 -1.384022 12 1 0 1.546598 -0.820915 -2.371497 13 1 0 -0.388494 -0.987354 -1.136845 14 1 0 2.603595 1.206392 -0.271862 15 1 0 2.621087 -1.194368 -0.901860 16 1 0 0.377501 2.341343 0.368394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098935 0.000000 3 C 1.381641 2.151844 0.000000 4 H 2.151170 2.473985 1.101865 0.000000 5 C 2.421736 3.407994 1.397437 2.151718 0.000000 6 H 3.398831 4.283274 2.152250 2.445258 1.101729 7 C 2.827928 3.915224 2.420174 3.396550 1.381836 8 H 2.663747 3.720424 2.757129 3.844050 2.166748 9 C 2.904262 3.682581 3.038827 3.882536 2.702948 10 H 3.600612 4.412132 3.881842 4.829730 3.389316 11 C 2.121363 2.578000 2.721142 3.450922 3.055757 12 H 2.401829 2.632838 3.411728 4.183525 3.871844 13 H 1.100606 1.852611 2.167716 3.110886 2.764136 14 H 3.555458 4.315624 3.296226 3.942025 2.742791 15 H 2.392417 2.519761 2.789101 3.176872 3.371320 16 H 3.916973 4.995996 3.408660 4.283708 2.154017 6 7 8 9 10 6 H 0.000000 7 C 2.152057 0.000000 8 H 3.112253 1.100818 0.000000 9 C 3.424935 2.117432 2.370624 0.000000 10 H 4.133891 2.380922 2.330826 1.100179 0.000000 11 C 3.914280 2.892031 2.888666 1.383018 2.156472 12 H 4.836736 3.536036 3.188614 2.153959 2.483638 13 H 3.849704 2.676421 2.092724 2.941734 3.308511 14 H 3.119245 2.412566 3.056856 1.099708 1.858415 15 H 4.050512 3.595083 3.789707 2.155178 3.097859 16 H 2.478544 1.098860 1.852869 2.576445 2.573868 11 12 13 14 15 11 C 0.000000 12 H 1.100131 0.000000 13 H 2.365399 2.301444 0.000000 14 H 2.153745 3.104140 3.809634 0.000000 15 H 1.099627 1.858447 3.025830 2.482107 0.000000 16 H 3.678024 4.344383 3.732656 2.579444 4.375897 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 0.383472 -1.420828 0.500335 2 1 0 0.268309 -2.502374 0.343318 3 6 0 1.253462 -0.698372 -0.293457 4 1 0 1.837302 -1.215441 -1.071838 5 6 0 1.257536 0.698983 -0.278906 6 1 0 1.849931 1.229594 -1.041355 7 6 0 0.383378 1.407004 0.523605 8 1 0 0.080168 1.025189 1.510561 9 6 0 -1.445407 0.698126 -0.274238 10 1 0 -1.993905 1.283247 0.478875 11 6 0 -1.466903 -0.684017 -0.230007 12 1 0 -2.006739 -1.198343 0.578903 13 1 0 0.097150 -1.067451 1.502572 14 1 0 -1.263645 1.213368 -1.228622 15 1 0 -1.338103 -1.266492 -1.153756 16 1 0 0.276308 2.493323 0.397352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782319 3.8572147 2.4542715 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 142.2035093553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.001042 0.000649 -0.011379 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111713082228 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -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 -0.000183203 -0.000116254 -0.000171105 2 1 -0.000039377 0.000010120 -0.000138708 3 6 0.000192127 -0.000106190 0.000120292 4 1 -0.000033830 -0.000018791 0.000048714 5 6 0.000031904 -0.000019356 0.000031407 6 1 -0.000005289 0.000027803 0.000032476 7 6 0.000010797 0.000045721 0.000064265 8 1 -0.000015410 0.000193614 -0.000062821 9 6 -0.000271228 -0.000133869 -0.000083902 10 1 -0.000139220 -0.000067584 -0.000047275 11 6 0.000383169 0.000175384 0.000210342 12 1 0.000123784 -0.000100998 -0.000011403 13 1 -0.000082440 0.000060119 -0.000021878 14 1 0.000059711 0.000139674 -0.000181201 15 1 -0.000100133 -0.000018722 0.000149934 16 1 0.000068638 -0.000070670 0.000060863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383169 RMS 0.000120871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232847 RMS 0.000067415 Search for a saddle point. Step number 28 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 16 17 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07893 0.00167 0.00893 0.01134 0.01643 Eigenvalues --- 0.01837 0.02053 0.02337 0.02872 0.03082 Eigenvalues --- 0.03457 0.03645 0.04152 0.04401 0.04850 Eigenvalues --- 0.04940 0.05631 0.05637 0.06089 0.07273 Eigenvalues --- 0.08130 0.08519 0.09426 0.10328 0.11753 Eigenvalues --- 0.11856 0.12931 0.14553 0.33836 0.34143 Eigenvalues --- 0.34219 0.34326 0.34812 0.35293 0.38141 Eigenvalues --- 0.38678 0.38783 0.39040 0.46512 0.76131 Eigenvalues --- 0.78044 0.86832 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 -0.60674 -0.52389 0.20812 -0.18390 -0.17001 D23 D6 D20 D36 A26 1 0.16946 -0.16287 0.15725 0.13042 0.12152 RFO step: Lambda0=2.154788783D-08 Lambda=-1.17927673D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02794497 RMS(Int)= 0.00041968 Iteration 2 RMS(Cart)= 0.00053009 RMS(Int)= 0.00014372 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07669 0.00001 0.00000 0.00000 0.00000 2.07668 R2 2.61092 0.00023 0.00000 0.00084 0.00088 2.61180 R3 4.00879 0.00007 0.00000 -0.00246 -0.00250 4.00629 R4 2.07984 0.00009 0.00000 0.00052 0.00052 2.08037 R5 2.08222 0.00004 0.00000 0.00014 0.00014 2.08236 R6 2.64077 0.00016 0.00000 0.00030 0.00041 2.64118 R7 2.08197 0.00004 0.00000 0.00038 0.00038 2.08235 R8 2.61129 0.00011 0.00000 0.00000 0.00007 2.61136 R9 2.08025 0.00002 0.00000 -0.00007 -0.00007 2.08018 R10 4.00137 -0.00003 0.00000 0.00195 0.00191 4.00328 R11 2.07654 -0.00005 0.00000 0.00006 0.00006 2.07661 R12 2.07904 0.00003 0.00000 0.00027 0.00027 2.07930 R13 2.61353 -0.00009 0.00000 -0.00039 -0.00050 2.61303 R14 2.07815 -0.00004 0.00000 -0.00015 -0.00015 2.07800 R15 2.07895 0.00000 0.00000 0.00022 0.00022 2.07916 R16 2.07799 0.00001 0.00000 -0.00008 -0.00008 2.07791 A1 2.09269 0.00003 0.00000 0.00152 0.00158 2.09427 A2 1.77341 0.00002 0.00000 -0.00003 0.00016 1.77357 A3 2.00297 -0.00004 0.00000 -0.00124 -0.00127 2.00170 A4 1.74145 -0.00014 0.00000 -0.00884 -0.00912 1.73233 A5 2.11659 0.00004 0.00000 0.00058 0.00057 2.11717 A6 1.54587 0.00007 0.00000 0.00726 0.00729 1.55315 A7 2.08762 0.00001 0.00000 0.00052 0.00058 2.08821 A8 2.11615 0.00001 0.00000 -0.00019 -0.00031 2.11584 A9 2.06582 -0.00002 0.00000 -0.00002 0.00003 2.06585 A10 2.06684 0.00001 0.00000 -0.00060 -0.00058 2.06626 A11 2.11361 0.00000 0.00000 0.00171 0.00163 2.11525 A12 2.08897 -0.00002 0.00000 -0.00095 -0.00091 2.08806 A13 2.11439 0.00004 0.00000 0.00354 0.00354 2.11793 A14 1.72744 -0.00007 0.00000 0.00572 0.00542 1.73286 A15 2.09606 0.00001 0.00000 -0.00140 -0.00135 2.09472 A16 1.55461 0.00002 0.00000 -0.00235 -0.00234 1.55227 A17 2.00321 -0.00004 0.00000 -0.00275 -0.00277 2.00044 A18 1.77574 0.00002 0.00000 -0.00199 -0.00179 1.77395 A19 1.56540 0.00000 0.00000 0.00939 0.00968 1.57508 A20 1.91340 0.00010 0.00000 0.00697 0.00628 1.91968 A21 1.59820 -0.00006 0.00000 -0.01318 -0.01291 1.58529 A22 2.09655 0.00000 0.00000 -0.00175 -0.00176 2.09479 A23 2.01230 -0.00001 0.00000 -0.00107 -0.00106 2.01123 A24 2.09273 -0.00001 0.00000 0.00124 0.00130 2.09403 A25 1.92257 0.00003 0.00000 -0.00307 -0.00376 1.91881 A26 1.58329 -0.00006 0.00000 -0.01063 -0.01038 1.57291 A27 1.57386 -0.00001 0.00000 0.01160 0.01191 1.58577 A28 2.09250 -0.00001 0.00000 0.00143 0.00147 2.09397 A29 2.09518 0.00005 0.00000 0.00034 0.00035 2.09553 A30 2.01254 -0.00002 0.00000 -0.00088 -0.00087 2.01166 D1 -0.01406 -0.00005 0.00000 -0.00085 -0.00089 -0.01495 D2 2.94822 -0.00004 0.00000 0.00119 0.00107 2.94930 D3 -1.92610 0.00000 0.00000 0.00453 0.00443 -1.92167 D4 1.03618 0.00001 0.00000 0.00657 0.00639 1.04257 D5 2.71115 0.00000 0.00000 0.00126 0.00131 2.71246 D6 -0.60975 0.00001 0.00000 0.00330 0.00327 -0.60648 D7 -3.00726 -0.00011 0.00000 -0.05151 -0.05147 -3.05873 D8 1.14003 -0.00008 0.00000 -0.04760 -0.04764 1.09239 D9 -0.87259 -0.00006 0.00000 -0.04680 -0.04678 -0.91937 D10 -0.85190 -0.00013 0.00000 -0.05307 -0.05297 -0.90488 D11 -2.98779 -0.00009 0.00000 -0.04917 -0.04915 -3.03694 D12 1.28277 -0.00007 0.00000 -0.04836 -0.04828 1.23449 D13 1.26881 -0.00008 0.00000 -0.05179 -0.05176 1.21705 D14 -0.86708 -0.00005 0.00000 -0.04789 -0.04794 -0.91502 D15 -2.87970 -0.00003 0.00000 -0.04709 -0.04707 -2.92677 D16 -2.97212 0.00001 0.00000 0.00843 0.00851 -2.96361 D17 -0.00862 0.00002 0.00000 0.00939 0.00939 0.00077 D18 -0.00766 0.00002 0.00000 0.01050 0.01050 0.00284 D19 2.95584 0.00002 0.00000 0.01146 0.01138 2.96722 D20 0.59848 0.00000 0.00000 0.00604 0.00608 0.60456 D21 -1.04869 0.00001 0.00000 0.00457 0.00475 -1.04394 D22 -2.95546 0.00003 0.00000 0.00368 0.00380 -2.95165 D23 -2.72344 0.00001 0.00000 0.00706 0.00700 -2.71643 D24 1.91258 0.00001 0.00000 0.00559 0.00568 1.91825 D25 0.00582 0.00003 0.00000 0.00469 0.00473 0.01055 D26 3.08721 -0.00007 0.00000 -0.04863 -0.04860 3.03861 D27 0.95674 -0.00008 0.00000 -0.05217 -0.05223 0.90451 D28 -1.18365 -0.00007 0.00000 -0.04953 -0.04956 -1.23321 D29 0.96823 -0.00010 0.00000 -0.05226 -0.05220 0.91603 D30 -1.16224 -0.00012 0.00000 -0.05579 -0.05583 -1.21807 D31 2.98055 -0.00011 0.00000 -0.05316 -0.05317 2.92739 D32 -1.04120 -0.00007 0.00000 -0.04876 -0.04872 -1.08992 D33 3.11151 -0.00009 0.00000 -0.05230 -0.05234 3.05916 D34 0.97111 -0.00008 0.00000 -0.04966 -0.04968 0.92144 D35 -0.06117 0.00014 0.00000 0.06171 0.06175 0.00058 D36 1.73794 0.00008 0.00000 0.04695 0.04689 1.78483 D37 -1.84975 0.00012 0.00000 0.04898 0.04909 -1.80066 D38 -1.83366 0.00008 0.00000 0.04616 0.04626 -1.78740 D39 -0.03456 0.00001 0.00000 0.03140 0.03140 -0.00315 D40 2.66094 0.00005 0.00000 0.03343 0.03360 2.69454 D41 1.75064 0.00013 0.00000 0.05046 0.05039 1.80103 D42 -2.73344 0.00007 0.00000 0.03570 0.03553 -2.69790 D43 -0.03794 0.00010 0.00000 0.03773 0.03774 -0.00021 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.099344 0.001800 NO RMS Displacement 0.027938 0.001200 NO Predicted change in Energy=-6.284493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285583 -1.485509 -0.446804 2 1 0 0.485916 -2.537100 -0.695154 3 6 0 0.457048 -1.036909 0.849178 4 1 0 0.781176 -1.741908 1.631602 5 6 0 0.433313 0.327132 1.152930 6 1 0 0.742186 0.644638 2.161910 7 6 0 0.236591 1.276382 0.168144 8 1 0 -0.423960 1.082135 -0.690728 9 6 0 1.902932 0.840007 -1.065020 10 1 0 1.545352 1.563968 -1.812496 11 6 0 1.928048 -0.509451 -1.365599 12 1 0 1.587516 -0.859466 -2.351534 13 1 0 -0.388402 -0.968066 -1.146761 14 1 0 2.589501 1.247371 -0.308802 15 1 0 2.634103 -1.175781 -0.849290 16 1 0 0.397733 2.340469 0.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098934 0.000000 3 C 1.382104 2.153223 0.000000 4 H 2.152005 2.476551 1.101939 0.000000 5 C 2.422115 3.409107 1.397654 2.151990 0.000000 6 H 3.398735 4.283917 2.152247 2.445067 1.101931 7 C 2.829948 3.917919 2.421512 3.398287 1.381875 8 H 2.675023 3.731857 2.763663 3.849778 2.168876 9 C 2.899316 3.680976 3.045907 3.898255 2.709635 10 H 3.570917 4.380596 3.877303 4.834729 3.400022 11 C 2.120039 2.576936 2.710588 3.437656 3.045832 12 H 2.390598 2.602224 3.399118 4.158637 3.875754 13 H 1.100883 1.852093 2.168709 3.112242 2.764296 14 H 3.577110 4.347016 3.332597 3.996373 2.762725 15 H 2.402806 2.547872 2.764715 3.147803 3.333333 16 H 3.918073 4.997649 3.408936 4.284141 2.153257 6 7 8 9 10 6 H 0.000000 7 C 2.151703 0.000000 8 H 3.112691 1.100782 0.000000 9 C 3.434906 2.118445 2.369209 0.000000 10 H 4.157661 2.391338 2.317049 1.100321 0.000000 11 C 3.896345 2.898722 2.918996 1.382756 2.155282 12 H 4.831986 3.568700 3.251788 2.154719 2.483017 13 H 3.850500 2.675283 2.100609 2.919935 3.254813 14 H 3.143291 2.400938 3.042058 1.099630 1.857842 15 H 3.995072 3.577197 3.804613 2.155122 3.101511 16 H 2.476565 1.098893 1.851225 2.575799 2.602296 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 2.371531 2.316792 0.000000 14 H 2.154242 3.100885 3.805028 0.000000 15 H 1.099584 1.857993 3.044203 2.483099 0.000000 16 H 3.680599 4.378628 3.731853 2.547027 4.347615 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 0.388343 -1.414166 0.512471 2 1 0 0.279781 -2.498251 0.368844 3 6 0 1.256743 -0.694884 -0.286733 4 1 0 1.847809 -1.216596 -1.056621 5 6 0 1.252034 0.702762 -0.287088 6 1 0 1.837242 1.228447 -1.058735 7 6 0 0.379256 1.415767 0.512574 8 1 0 0.086376 1.050015 1.508651 9 6 0 -1.457324 0.687198 -0.251605 10 1 0 -2.005238 1.235728 0.529171 11 6 0 -1.453630 -0.695552 -0.252574 12 1 0 -1.996361 -1.247273 0.529467 13 1 0 0.093937 -1.050580 1.509001 14 1 0 -1.303254 1.237738 -1.190943 15 1 0 -1.296956 -1.245352 -1.191860 16 1 0 0.264136 2.499373 0.370760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731694 3.8602785 2.4543145 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 142.1933043150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000437 -0.000138 -0.003410 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657033584 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -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 0.000090050 0.000181282 0.000208103 2 1 -0.000015601 0.000002092 0.000055978 3 6 -0.000191587 0.000122462 -0.000077292 4 1 0.000089245 0.000030399 -0.000100474 5 6 -0.000104059 -0.000285994 -0.000138832 6 1 -0.000042935 -0.000027703 -0.000054055 7 6 0.000021166 0.000083400 -0.000136695 8 1 0.000020760 -0.000234633 0.000051825 9 6 0.000139210 0.000272336 0.000045874 10 1 -0.000067324 -0.000094846 0.000039916 11 6 -0.000291953 -0.000257413 -0.000175335 12 1 0.000036572 0.000000575 -0.000023382 13 1 0.000186320 0.000121316 0.000114731 14 1 0.000061210 0.000027514 0.000025955 15 1 0.000000462 0.000040340 0.000058300 16 1 0.000068462 0.000018873 0.000105382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291953 RMS 0.000124988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373557 RMS 0.000087229 Search for a saddle point. Step number 29 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 15 16 19 20 21 22 23 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07905 0.00171 0.00932 0.01132 0.01651 Eigenvalues --- 0.01839 0.02123 0.02356 0.02874 0.03096 Eigenvalues --- 0.03518 0.03653 0.04190 0.04397 0.04914 Eigenvalues --- 0.04956 0.05606 0.05659 0.06100 0.07279 Eigenvalues --- 0.08221 0.08535 0.09429 0.10338 0.11769 Eigenvalues --- 0.11865 0.13088 0.14562 0.33837 0.34146 Eigenvalues --- 0.34222 0.34334 0.34813 0.35294 0.38140 Eigenvalues --- 0.38681 0.38783 0.39040 0.46587 0.76172 Eigenvalues --- 0.78108 0.86816 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 0.60550 0.52499 -0.21001 0.18388 0.16979 D23 D6 D20 D36 A26 1 -0.16646 0.16368 -0.15565 -0.13283 -0.11955 RFO step: Lambda0=1.011443834D-07 Lambda=-6.28339148D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179881 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07668 -0.00002 0.00000 -0.00021 -0.00021 2.07648 R2 2.61180 -0.00037 0.00000 -0.00048 -0.00048 2.61132 R3 4.00629 -0.00013 0.00000 -0.00052 -0.00052 4.00577 R4 2.08037 -0.00013 0.00000 -0.00020 -0.00020 2.08017 R5 2.08236 -0.00006 0.00000 -0.00023 -0.00023 2.08214 R6 2.64118 -0.00037 0.00000 -0.00067 -0.00067 2.64051 R7 2.08235 -0.00007 0.00000 -0.00020 -0.00020 2.08215 R8 2.61136 -0.00009 0.00000 0.00002 0.00002 2.61139 R9 2.08018 -0.00001 0.00000 0.00000 0.00000 2.08017 R10 4.00328 -0.00003 0.00000 0.00056 0.00056 4.00384 R11 2.07661 0.00005 0.00000 -0.00006 -0.00006 2.07655 R12 2.07930 -0.00007 0.00000 -0.00015 -0.00015 2.07915 R13 2.61303 0.00012 0.00000 0.00029 0.00029 2.61332 R14 2.07800 0.00007 0.00000 -0.00006 -0.00006 2.07794 R15 2.07916 0.00001 0.00000 -0.00013 -0.00013 2.07903 R16 2.07791 0.00000 0.00000 0.00014 0.00014 2.07805 A1 2.09427 -0.00005 0.00000 0.00043 0.00043 2.09470 A2 1.77357 -0.00007 0.00000 0.00032 0.00032 1.77389 A3 2.00170 0.00009 0.00000 0.00168 0.00168 2.00338 A4 1.73233 0.00025 0.00000 0.00169 0.00169 1.73402 A5 2.11717 -0.00004 0.00000 -0.00173 -0.00173 2.11543 A6 1.55315 -0.00016 0.00000 -0.00322 -0.00322 1.54993 A7 2.08821 -0.00001 0.00000 0.00006 0.00006 2.08827 A8 2.11584 -0.00008 0.00000 -0.00101 -0.00101 2.11483 A9 2.06585 0.00008 0.00000 0.00079 0.00079 2.06663 A10 2.06626 0.00000 0.00000 0.00029 0.00029 2.06655 A11 2.11525 -0.00001 0.00000 -0.00040 -0.00040 2.11485 A12 2.08806 0.00001 0.00000 0.00005 0.00005 2.08811 A13 2.11793 -0.00012 0.00000 -0.00237 -0.00237 2.11556 A14 1.73286 0.00017 0.00000 0.00179 0.00179 1.73465 A15 2.09472 -0.00003 0.00000 -0.00044 -0.00044 2.09427 A16 1.55227 -0.00006 0.00000 -0.00116 -0.00116 1.55112 A17 2.00044 0.00013 0.00000 0.00269 0.00269 2.00313 A18 1.77395 -0.00006 0.00000 -0.00046 -0.00046 1.77349 A19 1.57508 0.00002 0.00000 -0.00097 -0.00098 1.57411 A20 1.91968 -0.00017 0.00000 -0.00093 -0.00093 1.91875 A21 1.58529 0.00010 0.00000 0.00100 0.00100 1.58628 A22 2.09479 -0.00003 0.00000 -0.00156 -0.00156 2.09323 A23 2.01123 0.00002 0.00000 0.00108 0.00108 2.01231 A24 2.09403 0.00004 0.00000 0.00097 0.00097 2.09500 A25 1.91881 -0.00007 0.00000 -0.00022 -0.00022 1.91859 A26 1.57291 0.00006 0.00000 0.00091 0.00091 1.57382 A27 1.58577 0.00002 0.00000 -0.00047 -0.00047 1.58530 A28 2.09397 0.00000 0.00000 0.00073 0.00073 2.09470 A29 2.09553 -0.00002 0.00000 -0.00129 -0.00129 2.09424 A30 2.01166 0.00002 0.00000 0.00052 0.00052 2.01219 D1 -0.01495 0.00007 0.00000 0.00324 0.00324 -0.01171 D2 2.94930 0.00006 0.00000 0.00227 0.00227 2.95157 D3 -1.92167 0.00002 0.00000 0.00155 0.00155 -1.92012 D4 1.04257 0.00001 0.00000 0.00059 0.00059 1.04316 D5 2.71246 0.00007 0.00000 0.00470 0.00470 2.71716 D6 -0.60648 0.00006 0.00000 0.00373 0.00373 -0.60274 D7 -3.05873 0.00001 0.00000 -0.00125 -0.00125 -3.05998 D8 1.09239 0.00000 0.00000 -0.00238 -0.00238 1.09000 D9 -0.91937 -0.00002 0.00000 -0.00292 -0.00292 -0.92229 D10 -0.90488 0.00001 0.00000 -0.00008 -0.00008 -0.90496 D11 -3.03694 0.00000 0.00000 -0.00122 -0.00122 -3.03816 D12 1.23449 -0.00001 0.00000 -0.00175 -0.00175 1.23274 D13 1.21705 -0.00004 0.00000 -0.00229 -0.00229 1.21476 D14 -0.91502 -0.00005 0.00000 -0.00342 -0.00343 -0.91845 D15 -2.92677 -0.00007 0.00000 -0.00396 -0.00396 -2.93073 D16 -2.96361 -0.00002 0.00000 -0.00100 -0.00100 -2.96461 D17 0.00077 0.00000 0.00000 -0.00136 -0.00136 -0.00060 D18 0.00284 -0.00004 0.00000 -0.00202 -0.00202 0.00082 D19 2.96722 -0.00002 0.00000 -0.00238 -0.00238 2.96484 D20 0.60456 -0.00001 0.00000 0.00035 0.00035 0.60490 D21 -1.04394 -0.00002 0.00000 0.00111 0.00111 -1.04283 D22 -2.95165 -0.00004 0.00000 0.00064 0.00064 -2.95101 D23 -2.71643 0.00001 0.00000 0.00001 0.00000 -2.71643 D24 1.91825 0.00000 0.00000 0.00077 0.00077 1.91902 D25 0.01055 -0.00002 0.00000 0.00030 0.00030 0.01085 D26 3.03861 -0.00007 0.00000 -0.00226 -0.00226 3.03635 D27 0.90451 0.00000 0.00000 0.00008 0.00008 0.90459 D28 -1.23321 -0.00005 0.00000 -0.00119 -0.00119 -1.23441 D29 0.91603 0.00006 0.00000 0.00022 0.00022 0.91625 D30 -1.21807 0.00012 0.00000 0.00256 0.00256 -1.21551 D31 2.92739 0.00007 0.00000 0.00129 0.00129 2.92867 D32 -1.08992 -0.00006 0.00000 -0.00225 -0.00225 -1.09217 D33 3.05916 0.00000 0.00000 0.00009 0.00009 3.05925 D34 0.92144 -0.00004 0.00000 -0.00118 -0.00118 0.92025 D35 0.00058 -0.00007 0.00000 -0.00041 -0.00041 0.00017 D36 1.78483 -0.00004 0.00000 0.00095 0.00095 1.78578 D37 -1.80066 -0.00003 0.00000 0.00099 0.00099 -1.79968 D38 -1.78740 0.00003 0.00000 0.00222 0.00222 -1.78518 D39 -0.00315 0.00006 0.00000 0.00358 0.00358 0.00043 D40 2.69454 0.00006 0.00000 0.00362 0.00362 2.69816 D41 1.80103 -0.00003 0.00000 0.00071 0.00071 1.80174 D42 -2.69790 0.00000 0.00000 0.00207 0.00207 -2.69583 D43 -0.00021 0.00000 0.00000 0.00211 0.00211 0.00190 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009178 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-3.091400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285864 -1.484383 -0.446244 2 1 0 0.484414 -2.535974 -0.695540 3 6 0 0.456713 -1.037084 0.849997 4 1 0 0.781635 -1.742423 1.631616 5 6 0 0.432239 0.326604 1.153645 6 1 0 0.739567 0.644455 2.162874 7 6 0 0.237025 1.275444 0.168147 8 1 0 -0.422755 1.078469 -0.690696 9 6 0 1.903524 0.840155 -1.065694 10 1 0 1.543429 1.562696 -1.813218 11 6 0 1.927937 -0.509464 -1.366310 12 1 0 1.587949 -0.859977 -2.352177 13 1 0 -0.385743 -0.963209 -1.145555 14 1 0 2.590824 1.248363 -0.310640 15 1 0 2.633766 -1.175212 -0.848787 16 1 0 0.398246 2.339452 0.390380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098824 0.000000 3 C 1.381849 2.153166 0.000000 4 H 2.151715 2.476634 1.101819 0.000000 5 C 2.420898 3.408308 1.397299 2.152071 0.000000 6 H 3.397837 4.283779 2.152028 2.445648 1.101827 7 C 2.827809 3.915873 2.420943 3.397921 1.381887 8 H 2.670226 3.726550 2.760935 3.847222 2.167466 9 C 2.898969 3.680915 3.047484 3.899209 2.711804 10 H 3.568582 4.378335 3.877180 4.834359 3.400727 11 C 2.119763 2.576904 2.711992 3.438279 3.047343 12 H 2.391211 2.602154 3.400733 4.159262 3.877426 13 H 1.100779 1.852910 2.167353 3.111692 2.760260 14 H 3.577587 4.348139 3.335382 3.998790 2.766453 15 H 2.402139 2.548504 2.764870 3.147144 3.333453 16 H 3.915902 4.995641 3.408176 4.283616 2.152972 6 7 8 9 10 6 H 0.000000 7 C 2.151658 0.000000 8 H 3.111627 1.100781 0.000000 9 C 3.437549 2.118739 2.368331 0.000000 10 H 4.159167 2.390609 2.315257 1.100239 0.000000 11 C 3.898576 2.898213 2.916118 1.382910 2.154396 12 H 4.834124 3.568901 3.249774 2.155244 2.482299 13 H 3.846637 2.669311 2.092061 2.915346 3.247719 14 H 3.148035 2.402153 3.042198 1.099600 1.858382 15 H 3.996158 3.575505 3.800841 2.154532 3.100823 16 H 2.476136 1.098861 1.852794 2.575636 2.602045 11 12 13 14 15 11 C 0.000000 12 H 1.100175 0.000000 13 H 2.368065 2.315611 0.000000 14 H 2.154951 3.101408 3.801064 0.000000 15 H 1.099656 1.858302 3.041455 2.482974 0.000000 16 H 3.679979 4.378740 3.725763 2.547411 4.345797 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 0.387490 -1.413115 0.512205 2 1 0 0.278586 -2.497321 0.370607 3 6 0 1.257213 -0.695538 -0.286652 4 1 0 1.847099 -1.218127 -1.056679 5 6 0 1.253654 0.701757 -0.286434 6 1 0 1.840263 1.227511 -1.056820 7 6 0 0.379797 1.414684 0.512140 8 1 0 0.086678 1.046465 1.507236 9 6 0 -1.457896 0.687985 -0.251961 10 1 0 -2.004015 1.235496 0.530670 11 6 0 -1.454561 -0.694921 -0.252281 12 1 0 -1.997869 -1.246795 0.529151 13 1 0 0.091604 -1.045590 1.506736 14 1 0 -1.304882 1.238954 -1.191185 15 1 0 -1.297031 -1.244008 -1.191925 16 1 0 0.265384 2.498302 0.370099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781109 3.8573198 2.4540615 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 142.2023516133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000074 0.000267 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655130519 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -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 0.000023457 0.000063368 -0.000032821 2 1 -0.000015210 -0.000007556 -0.000010628 3 6 -0.000034545 -0.000216694 -0.000017284 4 1 0.000017090 -0.000001451 0.000010643 5 6 0.000108458 0.000172328 0.000056751 6 1 -0.000013404 -0.000006457 0.000021488 7 6 -0.000023414 0.000027785 -0.000004681 8 1 -0.000010268 0.000066943 -0.000011202 9 6 -0.000070405 -0.000016157 -0.000125483 10 1 0.000026737 0.000070214 0.000022321 11 6 0.000059022 -0.000065928 0.000168280 12 1 -0.000009159 0.000014763 -0.000001205 13 1 -0.000036373 -0.000093673 -0.000037459 14 1 -0.000010726 -0.000015762 0.000017385 15 1 0.000012580 -0.000012401 -0.000042417 16 1 -0.000023841 0.000020678 -0.000013688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216694 RMS 0.000062139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238428 RMS 0.000038586 Search for a saddle point. Step number 30 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 15 16 19 20 21 22 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07927 -0.00066 0.00774 0.01137 0.01625 Eigenvalues --- 0.01807 0.02215 0.02467 0.02915 0.03126 Eigenvalues --- 0.03636 0.03671 0.04392 0.04470 0.04941 Eigenvalues --- 0.05272 0.05595 0.05666 0.06127 0.07286 Eigenvalues --- 0.08290 0.08559 0.09422 0.10328 0.11822 Eigenvalues --- 0.11878 0.13446 0.14566 0.33839 0.34151 Eigenvalues --- 0.34223 0.34365 0.34813 0.35295 0.38140 Eigenvalues --- 0.38685 0.38786 0.39041 0.46980 0.76196 Eigenvalues --- 0.78206 0.86878 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 0.60459 0.52528 -0.20853 0.18721 0.17214 D6 D23 D20 D36 D38 1 0.16604 -0.16385 -0.15419 -0.13121 0.11949 RFO step: Lambda0=1.066711386D-09 Lambda=-6.59754039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07848196 RMS(Int)= 0.00335403 Iteration 2 RMS(Cart)= 0.00415445 RMS(Int)= 0.00111242 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00111241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07648 0.00001 0.00000 0.00088 0.00088 2.07735 R2 2.61132 0.00004 0.00000 0.00035 0.00035 2.61166 R3 4.00577 0.00000 0.00000 -0.03661 -0.03707 3.96870 R4 2.08017 0.00000 0.00000 0.00016 0.00016 2.08033 R5 2.08214 0.00001 0.00000 -0.00058 -0.00058 2.08156 R6 2.64051 0.00024 0.00000 0.01248 0.01328 2.65380 R7 2.08215 0.00001 0.00000 0.00082 0.00082 2.08297 R8 2.61139 0.00008 0.00000 0.00258 0.00342 2.61481 R9 2.08017 0.00000 0.00000 -0.00120 -0.00120 2.07897 R10 4.00384 0.00001 0.00000 0.02020 0.02013 4.02397 R11 2.07655 0.00001 0.00000 0.00077 0.00077 2.07731 R12 2.07915 0.00002 0.00000 -0.00120 -0.00120 2.07795 R13 2.61332 0.00007 0.00000 -0.00146 -0.00231 2.61101 R14 2.07794 0.00000 0.00000 0.00094 0.00094 2.07888 R15 2.07903 0.00000 0.00000 0.00008 0.00008 2.07911 R16 2.07805 0.00000 0.00000 0.00096 0.00096 2.07901 A1 2.09470 0.00000 0.00000 0.00895 0.00974 2.10444 A2 1.77389 0.00004 0.00000 0.01118 0.01274 1.78663 A3 2.00338 -0.00004 0.00000 -0.01712 -0.01740 1.98598 A4 1.73402 -0.00008 0.00000 -0.03375 -0.03582 1.69820 A5 2.11543 0.00004 0.00000 0.01042 0.01016 2.12560 A6 1.54993 0.00006 0.00000 0.01847 0.01875 1.56868 A7 2.08827 -0.00001 0.00000 0.00237 0.00288 2.09115 A8 2.11483 0.00003 0.00000 -0.00438 -0.00589 2.10894 A9 2.06663 -0.00002 0.00000 -0.00340 -0.00308 2.06356 A10 2.06655 -0.00003 0.00000 -0.00696 -0.00683 2.05972 A11 2.11485 0.00003 0.00000 0.00965 0.00917 2.12402 A12 2.08811 0.00000 0.00000 -0.00079 -0.00060 2.08751 A13 2.11556 0.00003 0.00000 0.00392 0.00396 2.11952 A14 1.73465 -0.00009 0.00000 0.00129 -0.00074 1.73392 A15 2.09427 0.00001 0.00000 -0.00325 -0.00298 2.09129 A16 1.55112 0.00003 0.00000 -0.01256 -0.01230 1.53882 A17 2.00313 -0.00004 0.00000 0.00052 0.00045 2.00358 A18 1.77349 0.00005 0.00000 0.00842 0.00970 1.78319 A19 1.57411 -0.00003 0.00000 0.01267 0.01444 1.58855 A20 1.91875 0.00005 0.00000 0.02325 0.01784 1.93659 A21 1.58628 -0.00003 0.00000 -0.04169 -0.03975 1.54653 A22 2.09323 0.00006 0.00000 0.01916 0.01916 2.11239 A23 2.01231 -0.00002 0.00000 -0.01008 -0.01020 2.00211 A24 2.09500 -0.00004 0.00000 -0.00810 -0.00753 2.08747 A25 1.91859 0.00005 0.00000 -0.01453 -0.01987 1.89872 A26 1.57382 -0.00002 0.00000 -0.01144 -0.00935 1.56448 A27 1.58530 -0.00001 0.00000 0.03221 0.03467 1.61997 A28 2.09470 -0.00001 0.00000 0.01196 0.01260 2.10730 A29 2.09424 0.00001 0.00000 -0.01085 -0.01073 2.08352 A30 2.01219 0.00000 0.00000 -0.00353 -0.00375 2.00844 D1 -0.01171 0.00000 0.00000 0.07915 0.07885 0.06714 D2 2.95157 -0.00002 0.00000 0.04328 0.04235 2.99392 D3 -1.92012 0.00001 0.00000 0.08480 0.08391 -1.83622 D4 1.04316 -0.00001 0.00000 0.04894 0.04741 1.09057 D5 2.71716 -0.00001 0.00000 0.08158 0.08206 2.79922 D6 -0.60274 -0.00003 0.00000 0.04572 0.04556 -0.55718 D7 -3.05998 -0.00001 0.00000 -0.15640 -0.15582 3.06739 D8 1.09000 0.00001 0.00000 -0.16112 -0.16120 0.92881 D9 -0.92229 0.00001 0.00000 -0.15771 -0.15758 -1.07986 D10 -0.90496 -0.00002 0.00000 -0.15506 -0.15397 -1.05893 D11 -3.03816 -0.00001 0.00000 -0.15978 -0.15935 3.08568 D12 1.23274 0.00000 0.00000 -0.15637 -0.15573 1.07701 D13 1.21476 0.00002 0.00000 -0.14371 -0.14334 1.07142 D14 -0.91845 0.00004 0.00000 -0.14843 -0.14871 -1.06716 D15 -2.93073 0.00004 0.00000 -0.14503 -0.14510 -3.07583 D16 -2.96461 0.00000 0.00000 -0.01676 -0.01634 -2.98095 D17 -0.00060 0.00001 0.00000 -0.00464 -0.00489 -0.00549 D18 0.00082 -0.00002 0.00000 -0.05162 -0.05168 -0.05086 D19 2.96484 -0.00001 0.00000 -0.03950 -0.04023 2.92461 D20 0.60490 -0.00001 0.00000 0.02395 0.02416 0.62906 D21 -1.04283 0.00000 0.00000 0.03724 0.03842 -1.00441 D22 -2.95101 0.00000 0.00000 0.02738 0.02826 -2.92275 D23 -2.71643 0.00000 0.00000 0.03562 0.03519 -2.68124 D24 1.91902 0.00001 0.00000 0.04891 0.04945 1.96847 D25 0.01085 0.00001 0.00000 0.03905 0.03929 0.05013 D26 3.03635 0.00003 0.00000 -0.11474 -0.11451 2.92185 D27 0.90459 -0.00003 0.00000 -0.14644 -0.14662 0.75798 D28 -1.23441 0.00001 0.00000 -0.12505 -0.12509 -1.35950 D29 0.91625 0.00000 0.00000 -0.11654 -0.11629 0.79996 D30 -1.21551 -0.00006 0.00000 -0.14824 -0.14840 -1.36391 D31 2.92867 -0.00002 0.00000 -0.12684 -0.12687 2.80180 D32 -1.09217 0.00003 0.00000 -0.11496 -0.11471 -1.20689 D33 3.05925 -0.00003 0.00000 -0.14667 -0.14682 2.91243 D34 0.92025 0.00001 0.00000 -0.12527 -0.12530 0.79496 D35 0.00017 0.00002 0.00000 0.16865 0.16918 0.16935 D36 1.78578 0.00002 0.00000 0.15047 0.15016 1.93594 D37 -1.79968 0.00000 0.00000 0.14337 0.14441 -1.65526 D38 -1.78518 0.00000 0.00000 0.12768 0.12836 -1.65683 D39 0.00043 0.00000 0.00000 0.10950 0.10934 0.10976 D40 2.69816 -0.00003 0.00000 0.10241 0.10358 2.80174 D41 1.80174 0.00000 0.00000 0.12770 0.12727 1.92901 D42 -2.69583 0.00000 0.00000 0.10951 0.10825 -2.58758 D43 0.00190 -0.00002 0.00000 0.10242 0.10250 0.10440 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.302245 0.001800 NO RMS Displacement 0.078597 0.001200 NO Predicted change in Energy=-1.970716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262984 -1.461340 -0.482797 2 1 0 0.408853 -2.513517 -0.765779 3 6 0 0.458013 -1.050852 0.822376 4 1 0 0.823388 -1.768913 1.573521 5 6 0 0.446835 0.312907 1.157303 6 1 0 0.758549 0.598575 2.175246 7 6 0 0.248341 1.294454 0.202428 8 1 0 -0.438923 1.141964 -0.642990 9 6 0 1.858463 0.829589 -1.111236 10 1 0 1.440816 1.487033 -1.887425 11 6 0 1.956179 -0.534238 -1.309957 12 1 0 1.713937 -0.979004 -2.286676 13 1 0 -0.380788 -0.899898 -1.177235 14 1 0 2.541609 1.326403 -0.406468 15 1 0 2.648452 -1.121891 -0.688846 16 1 0 0.447927 2.346641 0.450333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099287 0.000000 3 C 1.382032 2.159639 0.000000 4 H 2.153392 2.489698 1.101513 0.000000 5 C 2.423156 3.418824 1.404329 2.156156 0.000000 6 H 3.399122 4.296165 2.154342 2.443620 1.102261 7 C 2.839745 3.932408 2.434904 3.405113 1.383698 8 H 2.701024 3.754510 2.785719 3.870343 2.170935 9 C 2.861616 3.660201 3.039108 3.877049 2.721382 10 H 3.471768 4.281057 3.840545 4.791717 3.411295 11 C 2.100148 2.570583 2.656734 3.334978 3.013825 12 H 2.364718 2.524104 3.353910 4.039573 3.890446 13 H 1.100865 1.842986 2.173664 3.126001 2.757884 14 H 3.601315 4.407124 3.391574 4.056306 2.803682 15 H 2.418292 2.637868 2.662116 2.977884 3.211546 16 H 3.925004 5.010149 3.417817 4.282559 2.153109 6 7 8 9 10 6 H 0.000000 7 C 2.153270 0.000000 8 H 3.109930 1.100144 0.000000 9 C 3.473348 2.129391 2.365336 0.000000 10 H 4.214278 2.413829 2.280595 1.099605 0.000000 11 C 3.855415 2.923719 2.998501 1.381688 2.164395 12 H 4.828071 3.675897 3.440206 2.161841 2.513034 13 H 3.844820 2.667294 2.111397 2.830146 3.085459 14 H 3.220914 2.372942 2.995586 1.100096 1.852236 15 H 3.838588 3.520458 3.828711 2.147271 3.114717 16 H 2.475388 1.099267 1.852865 2.594139 2.681393 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 2.369121 2.371706 0.000000 14 H 2.149652 3.087900 3.753785 0.000000 15 H 1.100163 1.856555 3.076377 2.466840 0.000000 16 H 3.697689 4.489311 3.725018 2.481632 4.262717 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 0.183421 -1.429427 0.556429 2 1 0 -0.062691 -2.498083 0.480040 3 6 0 1.135482 -0.866311 -0.272120 4 1 0 1.607384 -1.476754 -1.058249 5 6 0 1.330106 0.524098 -0.304116 6 1 0 1.987136 0.937008 -1.086929 7 6 0 0.579349 1.381559 0.480578 8 1 0 0.263701 1.101431 1.496557 9 6 0 -1.369146 0.853376 -0.196693 10 1 0 -1.829127 1.398254 0.640359 11 6 0 -1.497978 -0.517556 -0.310755 12 1 0 -2.148365 -1.080297 0.375391 13 1 0 -0.077759 -0.981938 1.527739 14 1 0 -1.191132 1.459297 -1.097460 15 1 0 -1.322784 -0.996847 -1.285406 16 1 0 0.606234 2.463495 0.288021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446615 3.8998740 2.4716332 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 142.2881425970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997899 0.003930 0.000367 0.064668 Ang= 7.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112510841439 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0053 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 0.000286624 -0.000575094 -0.000094836 2 1 0.001170652 -0.000005815 0.001042423 3 6 -0.000220711 0.008252346 0.000104218 4 1 -0.002097829 -0.000234082 0.000427403 5 6 -0.000614994 -0.004616054 -0.001802397 6 1 0.000844334 0.000081503 -0.000676449 7 6 -0.000099249 -0.004229897 0.001927039 8 1 0.000095616 -0.000394230 -0.000186355 9 6 0.002030765 0.003282623 0.001277748 10 1 0.000263861 -0.001267834 -0.001022028 11 6 -0.000290274 -0.000904390 -0.001636199 12 1 -0.000904483 0.000577481 -0.000056990 13 1 -0.000962381 0.000539908 0.000996724 14 1 -0.000021288 0.000090865 0.000585707 15 1 0.000829028 -0.000287917 -0.000776099 16 1 -0.000309671 -0.000309411 -0.000109911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008252346 RMS 0.001777943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007835812 RMS 0.001148684 Search for a saddle point. Step number 31 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 14 15 21 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08426 0.00136 0.01107 0.01183 0.01572 Eigenvalues --- 0.01841 0.02235 0.02459 0.02903 0.03183 Eigenvalues --- 0.03617 0.03697 0.04365 0.04488 0.04911 Eigenvalues --- 0.05271 0.05563 0.05690 0.06122 0.07282 Eigenvalues --- 0.08288 0.08620 0.09362 0.10365 0.11756 Eigenvalues --- 0.11905 0.13684 0.14636 0.33837 0.34152 Eigenvalues --- 0.34225 0.34386 0.34815 0.35294 0.38144 Eigenvalues --- 0.38685 0.38786 0.39041 0.47203 0.76296 Eigenvalues --- 0.78265 0.87107 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 -0.59855 -0.53768 0.21670 -0.18056 -0.17262 D6 D23 D20 D36 D38 1 -0.16021 0.14954 0.14355 0.13580 -0.11806 RFO step: Lambda0=6.528397777D-08 Lambda=-1.32906030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04394339 RMS(Int)= 0.00105375 Iteration 2 RMS(Cart)= 0.00127624 RMS(Int)= 0.00033401 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00033401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07735 -0.00011 0.00000 -0.00105 -0.00105 2.07630 R2 2.61166 -0.00078 0.00000 0.00081 0.00071 2.61237 R3 3.96870 0.00107 0.00000 0.02872 0.02848 3.99718 R4 2.08033 0.00021 0.00000 0.00096 0.00096 2.08130 R5 2.08156 -0.00025 0.00000 0.00071 0.00071 2.08227 R6 2.65380 -0.00784 0.00000 -0.01593 -0.01570 2.63809 R7 2.08297 -0.00036 0.00000 -0.00065 -0.00065 2.08232 R8 2.61481 -0.00325 0.00000 -0.00443 -0.00409 2.61072 R9 2.07897 0.00014 0.00000 0.00105 0.00105 2.08002 R10 4.02397 0.00067 0.00000 -0.01036 -0.01027 4.01369 R11 2.07731 -0.00038 0.00000 -0.00032 -0.00032 2.07700 R12 2.07795 -0.00014 0.00000 0.00099 0.00099 2.07894 R13 2.61101 0.00048 0.00000 0.00416 0.00392 2.61493 R14 2.07888 0.00040 0.00000 -0.00134 -0.00134 2.07754 R15 2.07911 0.00002 0.00000 0.00038 0.00038 2.07949 R16 2.07901 0.00024 0.00000 -0.00070 -0.00070 2.07830 A1 2.10444 -0.00026 0.00000 -0.00765 -0.00734 2.09709 A2 1.78663 -0.00092 0.00000 -0.00990 -0.00937 1.77725 A3 1.98598 0.00094 0.00000 0.01842 0.01828 2.00426 A4 1.69820 0.00186 0.00000 0.02890 0.02827 1.72648 A5 2.12560 -0.00105 0.00000 -0.01509 -0.01524 2.11035 A6 1.56868 -0.00014 0.00000 -0.01005 -0.00978 1.55890 A7 2.09115 -0.00002 0.00000 -0.00336 -0.00317 2.08798 A8 2.10894 0.00016 0.00000 0.00549 0.00474 2.11368 A9 2.06356 0.00000 0.00000 0.00335 0.00349 2.06705 A10 2.05972 0.00071 0.00000 0.00731 0.00738 2.06710 A11 2.12402 -0.00097 0.00000 -0.00864 -0.00880 2.11522 A12 2.08751 0.00030 0.00000 0.00046 0.00052 2.08802 A13 2.11952 -0.00018 0.00000 0.00085 0.00076 2.12028 A14 1.73392 0.00273 0.00000 0.01266 0.01220 1.74612 A15 2.09129 -0.00036 0.00000 -0.00146 -0.00135 2.08994 A16 1.53882 -0.00065 0.00000 0.00799 0.00806 1.54688 A17 2.00358 0.00022 0.00000 -0.00218 -0.00217 2.00140 A18 1.78319 -0.00144 0.00000 -0.01404 -0.01379 1.76940 A19 1.58855 0.00135 0.00000 -0.00188 -0.00162 1.58693 A20 1.93659 -0.00207 0.00000 -0.01455 -0.01606 1.92053 A21 1.54653 0.00085 0.00000 0.02261 0.02305 1.56958 A22 2.11239 -0.00106 0.00000 -0.02440 -0.02444 2.08795 A23 2.00211 0.00045 0.00000 0.01503 0.01497 2.01708 A24 2.08747 0.00067 0.00000 0.00905 0.00928 2.09675 A25 1.89872 -0.00134 0.00000 0.01567 0.01412 1.91283 A26 1.56448 0.00058 0.00000 -0.00013 0.00046 1.56493 A27 1.61997 0.00073 0.00000 -0.01705 -0.01629 1.60368 A28 2.10730 -0.00011 0.00000 -0.01322 -0.01293 2.09437 A29 2.08352 0.00013 0.00000 0.00922 0.00922 2.09273 A30 2.00844 0.00003 0.00000 0.00433 0.00422 2.01266 D1 0.06714 -0.00043 0.00000 -0.06491 -0.06503 0.00211 D2 2.99392 0.00030 0.00000 -0.03482 -0.03510 2.95882 D3 -1.83622 -0.00047 0.00000 -0.06968 -0.07001 -1.90622 D4 1.09057 0.00026 0.00000 -0.03958 -0.04008 1.05049 D5 2.79922 -0.00129 0.00000 -0.07331 -0.07308 2.72614 D6 -0.55718 -0.00055 0.00000 -0.04321 -0.04316 -0.60034 D7 3.06739 0.00051 0.00000 0.08567 0.08590 -3.12989 D8 0.92881 0.00068 0.00000 0.09668 0.09669 1.02549 D9 -1.07986 0.00061 0.00000 0.09262 0.09265 -0.98721 D10 -1.05893 0.00061 0.00000 0.08461 0.08506 -0.97387 D11 3.08568 0.00077 0.00000 0.09562 0.09584 -3.10167 D12 1.07701 0.00070 0.00000 0.09157 0.09180 1.16881 D13 1.07142 -0.00033 0.00000 0.07010 0.07027 1.14169 D14 -1.06716 -0.00017 0.00000 0.08110 0.08105 -0.98611 D15 -3.07583 -0.00024 0.00000 0.07705 0.07701 -2.99882 D16 -2.98095 0.00001 0.00000 0.02257 0.02258 -2.95838 D17 -0.00549 0.00026 0.00000 0.01672 0.01654 0.01106 D18 -0.05086 0.00074 0.00000 0.05139 0.05135 0.00050 D19 2.92461 0.00098 0.00000 0.04553 0.04532 2.96993 D20 0.62906 -0.00010 0.00000 -0.01137 -0.01133 0.61773 D21 -1.00441 -0.00099 0.00000 -0.02893 -0.02873 -1.03315 D22 -2.92275 -0.00093 0.00000 -0.01979 -0.01962 -2.94237 D23 -2.68124 0.00019 0.00000 -0.01670 -0.01681 -2.69805 D24 1.96847 -0.00071 0.00000 -0.03426 -0.03421 1.93425 D25 0.05013 -0.00064 0.00000 -0.02513 -0.02510 0.02503 D26 2.92185 -0.00053 0.00000 0.04409 0.04417 2.96602 D27 0.75798 0.00058 0.00000 0.07605 0.07603 0.83401 D28 -1.35950 -0.00009 0.00000 0.05935 0.05944 -1.30005 D29 0.79996 -0.00041 0.00000 0.04104 0.04103 0.84099 D30 -1.36391 0.00070 0.00000 0.07300 0.07289 -1.29102 D31 2.80180 0.00003 0.00000 0.05630 0.05631 2.85810 D32 -1.20689 -0.00040 0.00000 0.04240 0.04242 -1.16447 D33 2.91243 0.00070 0.00000 0.07436 0.07428 2.98671 D34 0.79496 0.00003 0.00000 0.05766 0.05769 0.85265 D35 0.16935 -0.00039 0.00000 -0.08769 -0.08725 0.08210 D36 1.93594 -0.00061 0.00000 -0.08344 -0.08337 1.85258 D37 -1.65526 -0.00046 0.00000 -0.08145 -0.08098 -1.73625 D38 -1.65683 -0.00005 0.00000 -0.06127 -0.06107 -1.71790 D39 0.10976 -0.00028 0.00000 -0.05702 -0.05719 0.05258 D40 2.80174 -0.00013 0.00000 -0.05503 -0.05481 2.74694 D41 1.92901 -0.00034 0.00000 -0.06431 -0.06431 1.86470 D42 -2.58758 -0.00056 0.00000 -0.06006 -0.06042 -2.64800 D43 0.10440 -0.00042 0.00000 -0.05807 -0.05804 0.04636 Item Value Threshold Converged? Maximum Force 0.007836 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.174776 0.001800 NO RMS Displacement 0.043884 0.001200 NO Predicted change in Energy=-7.808487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278487 -1.473834 -0.461239 2 1 0 0.458130 -2.525662 -0.723155 3 6 0 0.448322 -1.043843 0.841571 4 1 0 0.766651 -1.761270 1.614954 5 6 0 0.438831 0.315477 1.159422 6 1 0 0.750479 0.619860 2.171574 7 6 0 0.246636 1.276635 0.185835 8 1 0 -0.428483 1.104697 -0.666332 9 6 0 1.886974 0.842961 -1.091818 10 1 0 1.489746 1.521224 -1.861528 11 6 0 1.946152 -0.516604 -1.342577 12 1 0 1.643549 -0.908499 -2.325313 13 1 0 -0.382955 -0.930918 -1.154609 14 1 0 2.572748 1.300409 -0.364424 15 1 0 2.650771 -1.147522 -0.781333 16 1 0 0.428597 2.334802 0.420771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098733 0.000000 3 C 1.382407 2.155053 0.000000 4 H 2.152092 2.479161 1.101888 0.000000 5 C 2.419481 3.408305 1.396020 2.151245 0.000000 6 H 3.396768 4.284768 2.151305 2.445377 1.101919 7 C 2.825739 3.915158 2.419770 3.397303 1.381534 8 H 2.681547 3.737489 2.767451 3.853100 2.169903 9 C 2.890052 3.677653 3.060677 3.919663 2.728267 10 H 3.521127 4.328674 3.869222 4.835656 3.418243 11 C 2.115219 2.575695 2.700366 3.418685 3.037165 12 H 2.378607 2.566582 3.387631 4.125758 3.884951 13 H 1.101375 1.853857 2.165297 3.111521 2.753829 14 H 3.601310 4.386242 3.385724 4.068637 2.801036 15 H 2.415920 2.590430 2.737763 3.109468 3.286271 16 H 3.912312 4.993351 3.404806 4.279972 2.150205 6 7 8 9 10 6 H 0.000000 7 C 2.151365 0.000000 8 H 3.111066 1.100698 0.000000 9 C 3.462820 2.123953 2.368730 0.000000 10 H 4.198200 2.407663 2.298171 1.100129 0.000000 11 C 3.882067 2.905186 2.953780 1.383763 2.151828 12 H 4.832748 3.609992 3.331441 2.156010 2.478368 13 H 3.840974 2.658283 2.093852 2.881522 3.165399 14 H 3.196107 2.390428 3.022720 1.099385 1.860906 15 H 3.931210 3.548495 3.816742 2.154486 3.104352 16 H 2.471830 1.099100 1.851900 2.576893 2.645153 11 12 13 14 15 11 C 0.000000 12 H 1.100419 0.000000 13 H 2.373126 2.340464 0.000000 14 H 2.156605 3.096413 3.786740 0.000000 15 H 1.099790 1.858898 3.064269 2.484405 0.000000 16 H 3.680066 4.419965 3.715557 2.506768 4.302289 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 0.376097 -1.405533 0.526846 2 1 0 0.266429 -2.492198 0.407066 3 6 0 1.255787 -0.703673 -0.276016 4 1 0 1.844522 -1.239778 -1.037684 5 6 0 1.257642 0.692210 -0.295491 6 1 0 1.847389 1.205355 -1.072090 7 6 0 0.390029 1.420001 0.495839 8 1 0 0.105561 1.077537 1.502483 9 6 0 -1.469663 0.688043 -0.223160 10 1 0 -2.004263 1.188142 0.598050 11 6 0 -1.444557 -0.694261 -0.281524 12 1 0 -1.998651 -1.286495 0.462223 13 1 0 0.075504 -1.016077 1.512236 14 1 0 -1.347079 1.281517 -1.140444 15 1 0 -1.258057 -1.199273 -1.240544 16 1 0 0.276625 2.500544 0.329742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3830565 3.8522814 2.4536858 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 142.1959682548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997966 -0.003091 -0.000314 -0.063679 Ang= -7.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111774734914 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -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 -0.000077117 0.000516530 -0.000180189 2 1 0.000176629 0.000074890 0.000082627 3 6 0.000560780 -0.001414662 -0.000051718 4 1 -0.000207941 -0.000055736 0.000044748 5 6 -0.000146276 0.000588750 0.000446570 6 1 0.000195813 0.000005655 -0.000054012 7 6 0.000217284 0.001289641 -0.000676420 8 1 0.000179177 -0.000361281 0.000071522 9 6 -0.000559160 -0.001001148 0.000505131 10 1 0.000391489 0.000423057 0.000235239 11 6 -0.000516874 0.000250080 0.000026710 12 1 -0.000189968 -0.000019835 0.000140382 13 1 0.000253026 -0.000445507 -0.000177975 14 1 -0.000093989 0.000005178 0.000045217 15 1 0.000027290 0.000002391 -0.000297457 16 1 -0.000210161 0.000141996 -0.000160376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414662 RMS 0.000420533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362154 RMS 0.000240109 Search for a saddle point. Step number 32 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 14 15 16 20 21 22 24 25 26 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08382 0.00045 0.01132 0.01166 0.01585 Eigenvalues --- 0.01791 0.02187 0.02435 0.02909 0.03314 Eigenvalues --- 0.03653 0.03731 0.04371 0.04488 0.04934 Eigenvalues --- 0.05304 0.05594 0.05741 0.06108 0.07277 Eigenvalues --- 0.08300 0.08675 0.09361 0.10362 0.11833 Eigenvalues --- 0.11910 0.13729 0.14616 0.33839 0.34152 Eigenvalues --- 0.34233 0.34398 0.34816 0.35295 0.38142 Eigenvalues --- 0.38684 0.38787 0.39040 0.47428 0.76310 Eigenvalues --- 0.78325 0.86888 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 -0.59506 -0.53739 0.21442 -0.18533 -0.17441 D6 D23 D20 D36 D38 1 -0.16391 0.15082 0.14439 0.13261 -0.11978 RFO step: Lambda0=2.463962047D-06 Lambda=-5.55092960D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07739430 RMS(Int)= 0.00331004 Iteration 2 RMS(Cart)= 0.00410818 RMS(Int)= 0.00106285 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00106285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07630 -0.00006 0.00000 0.00072 0.00072 2.07702 R2 2.61237 0.00010 0.00000 -0.00371 -0.00314 2.60923 R3 3.99718 -0.00055 0.00000 0.00383 0.00372 4.00090 R4 2.08130 -0.00026 0.00000 -0.00494 -0.00494 2.07636 R5 2.08227 0.00001 0.00000 -0.00121 -0.00121 2.08105 R6 2.63809 0.00136 0.00000 0.01376 0.01432 2.65241 R7 2.08232 0.00001 0.00000 -0.00043 -0.00043 2.08189 R8 2.61072 0.00076 0.00000 0.00290 0.00290 2.61362 R9 2.08002 -0.00011 0.00000 -0.00049 -0.00049 2.07953 R10 4.01369 -0.00051 0.00000 -0.00934 -0.00961 4.00408 R11 2.07700 0.00007 0.00000 -0.00236 -0.00236 2.07464 R12 2.07894 -0.00005 0.00000 -0.00025 -0.00025 2.07869 R13 2.61493 -0.00022 0.00000 -0.00719 -0.00777 2.60717 R14 2.07754 -0.00003 0.00000 0.00166 0.00166 2.07919 R15 2.07949 -0.00007 0.00000 -0.00233 -0.00233 2.07716 R16 2.07830 -0.00014 0.00000 -0.00055 -0.00055 2.07775 A1 2.09709 -0.00007 0.00000 -0.00470 -0.00458 2.09251 A2 1.77725 0.00008 0.00000 -0.01230 -0.01070 1.76655 A3 2.00426 -0.00011 0.00000 -0.01047 -0.01081 1.99345 A4 1.72648 -0.00018 0.00000 0.01334 0.01103 1.73750 A5 2.11035 0.00026 0.00000 0.02205 0.02234 2.13270 A6 1.55890 -0.00008 0.00000 -0.01830 -0.01821 1.54068 A7 2.08798 0.00007 0.00000 0.00464 0.00464 2.09261 A8 2.11368 -0.00016 0.00000 -0.00051 -0.00065 2.11303 A9 2.06705 0.00010 0.00000 -0.00140 -0.00151 2.06554 A10 2.06710 -0.00012 0.00000 -0.00525 -0.00508 2.06202 A11 2.11522 0.00023 0.00000 0.00449 0.00373 2.11895 A12 2.08802 -0.00013 0.00000 -0.00155 -0.00117 2.08685 A13 2.12028 -0.00010 0.00000 -0.02016 -0.02060 2.09967 A14 1.74612 -0.00051 0.00000 -0.03643 -0.03845 1.70766 A15 2.08994 0.00017 0.00000 0.01762 0.01816 2.10811 A16 1.54688 0.00001 0.00000 0.00139 0.00071 1.54758 A17 2.00140 0.00001 0.00000 0.01074 0.01061 2.01202 A18 1.76940 0.00033 0.00000 0.01464 0.01637 1.78577 A19 1.58693 -0.00030 0.00000 -0.03897 -0.03700 1.54993 A20 1.92053 0.00043 0.00000 0.00752 0.00260 1.92313 A21 1.56958 -0.00011 0.00000 0.02791 0.03022 1.59980 A22 2.08795 0.00016 0.00000 0.02592 0.02634 2.11429 A23 2.01708 -0.00019 0.00000 -0.02128 -0.02117 1.99590 A24 2.09675 -0.00001 0.00000 -0.00525 -0.00525 2.09150 A25 1.91283 0.00026 0.00000 0.01043 0.00544 1.91827 A26 1.56493 -0.00013 0.00000 0.01753 0.01959 1.58453 A27 1.60368 -0.00013 0.00000 -0.03685 -0.03518 1.56850 A28 2.09437 0.00008 0.00000 0.01103 0.01096 2.10533 A29 2.09273 -0.00005 0.00000 -0.00520 -0.00468 2.08805 A30 2.01266 -0.00004 0.00000 -0.00245 -0.00250 2.01015 D1 0.00211 -0.00018 0.00000 -0.02866 -0.02895 -0.02684 D2 2.95882 -0.00016 0.00000 -0.01156 -0.01271 2.94611 D3 -1.90622 -0.00014 0.00000 -0.02093 -0.02162 -1.92784 D4 1.05049 -0.00012 0.00000 -0.00383 -0.00538 1.04511 D5 2.72614 0.00001 0.00000 -0.01198 -0.01151 2.71463 D6 -0.60034 0.00003 0.00000 0.00511 0.00473 -0.59560 D7 -3.12989 0.00012 0.00000 0.13924 0.13918 -2.99071 D8 1.02549 0.00004 0.00000 0.11776 0.11759 1.14308 D9 -0.98721 0.00008 0.00000 0.11996 0.12013 -0.86708 D10 -0.97387 0.00002 0.00000 0.13491 0.13462 -0.83925 D11 -3.10167 -0.00007 0.00000 0.11344 0.11303 -2.98864 D12 1.16881 -0.00002 0.00000 0.11564 0.11557 1.28438 D13 1.14169 0.00025 0.00000 0.15516 0.15492 1.29661 D14 -0.98611 0.00016 0.00000 0.13368 0.13332 -0.85279 D15 -2.99882 0.00021 0.00000 0.13588 0.13587 -2.86295 D16 -2.95838 0.00009 0.00000 -0.01011 -0.00914 -2.96752 D17 0.01106 -0.00005 0.00000 -0.02563 -0.02533 -0.01427 D18 0.00050 0.00011 0.00000 0.00741 0.00749 0.00798 D19 2.96993 -0.00003 0.00000 -0.00811 -0.00870 2.96123 D20 0.61773 -0.00010 0.00000 -0.04219 -0.04156 0.57617 D21 -1.03315 0.00024 0.00000 -0.01637 -0.01486 -1.04801 D22 -2.94237 0.00011 0.00000 -0.01668 -0.01561 -2.95798 D23 -2.69805 -0.00023 0.00000 -0.05823 -0.05835 -2.75640 D24 1.93425 0.00010 0.00000 -0.03241 -0.03164 1.90261 D25 0.02503 -0.00002 0.00000 -0.03273 -0.03239 -0.00736 D26 2.96602 0.00016 0.00000 0.15676 0.15682 3.12284 D27 0.83401 0.00001 0.00000 0.14375 0.14353 0.97754 D28 -1.30005 -0.00003 0.00000 0.13572 0.13523 -1.16482 D29 0.84099 0.00030 0.00000 0.18001 0.18020 1.02119 D30 -1.29102 0.00015 0.00000 0.16699 0.16691 -1.12411 D31 2.85810 0.00011 0.00000 0.15896 0.15861 3.01672 D32 -1.16447 0.00027 0.00000 0.16776 0.16798 -0.99649 D33 2.98671 0.00012 0.00000 0.15474 0.15469 3.14140 D34 0.85265 0.00007 0.00000 0.14671 0.14639 0.99904 D35 0.08210 -0.00020 0.00000 -0.16695 -0.16752 -0.08542 D36 1.85258 -0.00014 0.00000 -0.13284 -0.13370 1.71888 D37 -1.73625 -0.00018 0.00000 -0.12490 -0.12464 -1.86088 D38 -1.71790 -0.00018 0.00000 -0.13614 -0.13576 -1.85366 D39 0.05258 -0.00013 0.00000 -0.10203 -0.10194 -0.04936 D40 2.74694 -0.00017 0.00000 -0.09409 -0.09288 2.65406 D41 1.86470 -0.00005 0.00000 -0.12936 -0.13028 1.73443 D42 -2.64800 0.00000 0.00000 -0.09525 -0.09646 -2.74446 D43 0.04636 -0.00004 0.00000 -0.08731 -0.08739 -0.04104 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.242570 0.001800 NO RMS Displacement 0.077349 0.001200 NO Predicted change in Energy=-4.265921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292328 -1.491177 -0.434751 2 1 0 0.510514 -2.541069 -0.675930 3 6 0 0.471979 -1.029526 0.854073 4 1 0 0.809113 -1.720383 1.642614 5 6 0 0.428375 0.343003 1.144501 6 1 0 0.741163 0.671965 2.148328 7 6 0 0.221196 1.283515 0.151828 8 1 0 -0.416832 1.046750 -0.712943 9 6 0 1.915558 0.828028 -1.036145 10 1 0 1.598688 1.606599 -1.745658 11 6 0 1.905065 -0.505720 -1.388916 12 1 0 1.534644 -0.821369 -2.374491 13 1 0 -0.385827 -0.997290 -1.144299 14 1 0 2.600812 1.181215 -0.251120 15 1 0 2.609780 -1.200427 -0.909696 16 1 0 0.358079 2.353798 0.354403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099112 0.000000 3 C 1.380747 2.151083 0.000000 4 H 2.152916 2.477566 1.101245 0.000000 5 C 2.424203 3.411537 1.403597 2.156534 0.000000 6 H 3.398960 4.284066 2.154676 2.446159 1.101690 7 C 2.836908 3.923816 2.430267 3.404628 1.383071 8 H 2.649787 3.705913 2.748899 3.835181 2.158641 9 C 2.894005 3.668068 3.017838 3.859322 2.683687 10 H 3.608499 4.419456 3.870042 4.813795 3.364420 11 C 2.117186 2.568223 2.712767 3.444806 3.052727 12 H 2.398872 2.625133 3.405321 4.179923 3.868191 13 H 1.098762 1.845550 2.174939 3.117311 2.774511 14 H 3.536170 4.290130 3.262017 3.900728 2.714745 15 H 2.383420 2.501777 2.776739 3.166550 3.370523 16 H 3.925674 5.004453 3.421918 4.296727 2.161595 6 7 8 9 10 6 H 0.000000 7 C 2.151829 0.000000 8 H 3.109387 1.100440 0.000000 9 C 3.397709 2.118870 2.364814 0.000000 10 H 4.095365 2.366922 2.332863 1.099994 0.000000 11 C 3.905599 2.900115 2.873727 1.379653 2.164029 12 H 4.828618 3.540900 3.171572 2.157957 2.508897 13 H 3.859781 2.692674 2.089288 2.939364 3.328689 14 H 3.078145 2.415658 3.055738 1.100263 1.849013 15 H 4.043401 3.605847 3.774771 2.147688 3.098473 16 H 2.488670 1.097852 1.856903 2.585989 2.551014 11 12 13 14 15 11 C 0.000000 12 H 1.099184 0.000000 13 H 2.355772 2.287473 0.000000 14 H 2.150440 3.107373 3.803113 0.000000 15 H 1.099498 1.856133 3.011639 2.471037 0.000000 16 H 3.689060 4.348892 3.745569 2.602203 4.393247 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 0.296271 -1.441477 0.502558 2 1 0 0.109215 -2.512727 0.342930 3 6 0 1.200868 -0.773963 -0.299061 4 1 0 1.751367 -1.321988 -1.079676 5 6 0 1.291431 0.626554 -0.278251 6 1 0 1.904353 1.119200 -1.049839 7 6 0 0.469500 1.389997 0.530742 8 1 0 0.139223 1.005343 1.507433 9 6 0 -1.388046 0.776724 -0.283523 10 1 0 -1.895667 1.424446 0.446384 11 6 0 -1.504977 -0.596560 -0.221386 12 1 0 -2.072699 -1.074090 0.589701 13 1 0 0.024057 -1.080766 1.504088 14 1 0 -1.164228 1.264111 -1.244219 15 1 0 -1.411935 -1.192303 -1.140804 16 1 0 0.426026 2.481130 0.417531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3558115 3.8845700 2.4631084 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 142.2688276141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.000612 0.000088 0.032434 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111977284082 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -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 0.000465099 -0.002045056 0.001305271 2 1 -0.000202958 -0.000487430 0.000331956 3 6 -0.002299292 0.006123344 -0.000307756 4 1 0.000305953 0.000069643 -0.000121226 5 6 0.000721217 -0.001969620 -0.001417958 6 1 -0.000434065 -0.000082961 0.000181251 7 6 -0.000674241 -0.005787926 0.002593853 8 1 -0.000735817 0.001436536 -0.000596604 9 6 0.002382164 0.003831935 -0.001049841 10 1 -0.000681183 -0.001050090 -0.001233329 11 6 0.001815901 -0.000646016 -0.000186174 12 1 -0.000054966 0.000534511 -0.000625481 13 1 -0.001266149 0.001305359 0.000324957 14 1 0.000127559 -0.000325807 0.000262984 15 1 0.000317836 -0.000608400 0.000093393 16 1 0.000212941 -0.000298023 0.000444702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123344 RMS 0.001665566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005433743 RMS 0.000950909 Search for a saddle point. Step number 33 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 16 17 19 20 22 23 24 25 26 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08469 0.00175 0.01016 0.01155 0.01604 Eigenvalues --- 0.01817 0.02274 0.02333 0.02901 0.03297 Eigenvalues --- 0.03591 0.03796 0.04398 0.04533 0.05229 Eigenvalues --- 0.05270 0.05598 0.05776 0.06215 0.07284 Eigenvalues --- 0.08351 0.08734 0.09360 0.10303 0.11867 Eigenvalues --- 0.11951 0.13748 0.14822 0.33839 0.34151 Eigenvalues --- 0.34250 0.34407 0.34816 0.35301 0.38164 Eigenvalues --- 0.38686 0.38824 0.39040 0.47465 0.76290 Eigenvalues --- 0.78264 0.87039 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 -0.59034 -0.53627 0.20663 -0.18567 -0.17909 D6 D23 D20 D36 D38 1 -0.17632 0.16893 0.15534 0.12962 -0.12005 RFO step: Lambda0=2.864511293D-05 Lambda=-6.19767152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03065535 RMS(Int)= 0.00055645 Iteration 2 RMS(Cart)= 0.00067593 RMS(Int)= 0.00017243 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07702 0.00035 0.00000 -0.00028 -0.00028 2.07674 R2 2.60923 -0.00068 0.00000 0.00195 0.00203 2.61126 R3 4.00090 0.00242 0.00000 0.00445 0.00445 4.00536 R4 2.07636 0.00116 0.00000 0.00369 0.00369 2.08005 R5 2.08105 -0.00004 0.00000 0.00115 0.00115 2.08220 R6 2.65241 -0.00543 0.00000 -0.01193 -0.01189 2.64053 R7 2.08189 0.00002 0.00000 0.00023 0.00023 2.08212 R8 2.61362 -0.00298 0.00000 -0.00239 -0.00241 2.61121 R9 2.07953 0.00059 0.00000 0.00076 0.00076 2.08029 R10 4.00408 0.00198 0.00000 0.00042 0.00039 4.00447 R11 2.07464 -0.00018 0.00000 0.00188 0.00188 2.07652 R12 2.07869 0.00025 0.00000 0.00037 0.00037 2.07906 R13 2.60717 0.00106 0.00000 0.00653 0.00648 2.61364 R14 2.07919 0.00016 0.00000 -0.00101 -0.00101 2.07818 R15 2.07716 0.00043 0.00000 0.00197 0.00197 2.07912 R16 2.07775 0.00063 0.00000 0.00030 0.00030 2.07805 A1 2.09251 0.00023 0.00000 0.00103 0.00098 2.09349 A2 1.76655 -0.00028 0.00000 0.00673 0.00701 1.77356 A3 1.99345 0.00054 0.00000 0.00894 0.00882 2.00228 A4 1.73750 0.00078 0.00000 -0.00050 -0.00090 1.73661 A5 2.13270 -0.00113 0.00000 -0.01613 -0.01608 2.11662 A6 1.54068 0.00033 0.00000 0.00977 0.00984 1.55052 A7 2.09261 -0.00035 0.00000 -0.00462 -0.00466 2.08795 A8 2.11303 0.00067 0.00000 0.00246 0.00249 2.11552 A9 2.06554 -0.00029 0.00000 0.00075 0.00069 2.06623 A10 2.06202 0.00042 0.00000 0.00454 0.00453 2.06654 A11 2.11895 -0.00088 0.00000 -0.00445 -0.00454 2.11441 A12 2.08685 0.00053 0.00000 0.00167 0.00170 2.08855 A13 2.09967 0.00074 0.00000 0.01577 0.01555 2.11523 A14 1.70766 0.00198 0.00000 0.02431 0.02400 1.73167 A15 2.10811 -0.00079 0.00000 -0.01291 -0.01283 2.09528 A16 1.54758 0.00003 0.00000 0.00466 0.00429 1.55187 A17 2.01202 -0.00026 0.00000 -0.00919 -0.00919 2.00283 A18 1.78577 -0.00115 0.00000 -0.01123 -0.01090 1.77487 A19 1.54993 0.00139 0.00000 0.02081 0.02106 1.57099 A20 1.92313 -0.00179 0.00000 -0.00551 -0.00622 1.91692 A21 1.59980 0.00046 0.00000 -0.01018 -0.00982 1.58998 A22 2.11429 -0.00064 0.00000 -0.01845 -0.01839 2.09590 A23 1.99590 0.00065 0.00000 0.01589 0.01591 2.01182 A24 2.09150 0.00008 0.00000 0.00186 0.00186 2.09337 A25 1.91827 -0.00094 0.00000 0.00275 0.00201 1.92029 A26 1.58453 0.00050 0.00000 -0.00755 -0.00722 1.57731 A27 1.56850 0.00050 0.00000 0.01362 0.01375 1.58225 A28 2.10533 -0.00035 0.00000 -0.01172 -0.01174 2.09359 A29 2.08805 0.00029 0.00000 0.00640 0.00645 2.09450 A30 2.01015 0.00007 0.00000 0.00195 0.00195 2.01210 D1 -0.02684 0.00055 0.00000 0.01417 0.01411 -0.01274 D2 2.94611 0.00069 0.00000 0.00440 0.00418 2.95030 D3 -1.92784 0.00028 0.00000 0.00594 0.00583 -1.92202 D4 1.04511 0.00042 0.00000 -0.00382 -0.00410 1.04101 D5 2.71463 -0.00037 0.00000 -0.00204 -0.00192 2.71270 D6 -0.59560 -0.00023 0.00000 -0.01180 -0.01185 -0.60745 D7 -2.99071 -0.00006 0.00000 -0.05075 -0.05081 -3.04152 D8 1.14308 0.00034 0.00000 -0.03530 -0.03531 1.10777 D9 -0.86708 0.00026 0.00000 -0.03742 -0.03737 -0.90446 D10 -0.83925 0.00037 0.00000 -0.04758 -0.04773 -0.88698 D11 -2.98864 0.00077 0.00000 -0.03213 -0.03224 -3.02088 D12 1.28438 0.00069 0.00000 -0.03425 -0.03430 1.25008 D13 1.29661 -0.00066 0.00000 -0.06225 -0.06235 1.23425 D14 -0.85279 -0.00026 0.00000 -0.04681 -0.04686 -0.89965 D15 -2.86295 -0.00034 0.00000 -0.04892 -0.04892 -2.91187 D16 -2.96752 -0.00043 0.00000 0.00052 0.00073 -2.96679 D17 -0.01427 0.00009 0.00000 0.01137 0.01147 -0.00280 D18 0.00798 -0.00031 0.00000 -0.00961 -0.00958 -0.00159 D19 2.96123 0.00022 0.00000 0.00124 0.00116 2.96239 D20 0.57617 0.00027 0.00000 0.02529 0.02550 0.60167 D21 -1.04801 -0.00106 0.00000 0.00276 0.00297 -1.04504 D22 -2.95798 -0.00071 0.00000 0.00450 0.00470 -2.95328 D23 -2.75640 0.00079 0.00000 0.03658 0.03666 -2.71974 D24 1.90261 -0.00054 0.00000 0.01405 0.01413 1.91674 D25 -0.00736 -0.00020 0.00000 0.01579 0.01586 0.00850 D26 3.12284 -0.00019 0.00000 -0.06756 -0.06750 3.05534 D27 0.97754 0.00030 0.00000 -0.05518 -0.05511 0.92243 D28 -1.16482 0.00048 0.00000 -0.05110 -0.05112 -1.21594 D29 1.02119 -0.00105 0.00000 -0.08550 -0.08552 0.93567 D30 -1.12411 -0.00056 0.00000 -0.07311 -0.07313 -1.19724 D31 3.01672 -0.00037 0.00000 -0.06903 -0.06914 2.94757 D32 -0.99649 -0.00070 0.00000 -0.07625 -0.07622 -1.07271 D33 3.14140 -0.00021 0.00000 -0.06387 -0.06383 3.07757 D34 0.99904 -0.00002 0.00000 -0.05978 -0.05984 0.93920 D35 -0.08542 0.00058 0.00000 0.06496 0.06480 -0.02062 D36 1.71888 0.00038 0.00000 0.05126 0.05109 1.76997 D37 -1.86088 0.00044 0.00000 0.04301 0.04298 -1.81790 D38 -1.85366 0.00038 0.00000 0.05148 0.05152 -1.80215 D39 -0.04936 0.00017 0.00000 0.03779 0.03780 -0.01156 D40 2.65406 0.00023 0.00000 0.02954 0.02970 2.68376 D41 1.73443 -0.00001 0.00000 0.04926 0.04911 1.78354 D42 -2.74446 -0.00021 0.00000 0.03557 0.03540 -2.70906 D43 -0.04104 -0.00015 0.00000 0.02732 0.02730 -0.01374 Item Value Threshold Converged? Maximum Force 0.005434 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.103862 0.001800 NO RMS Displacement 0.030597 0.001200 NO Predicted change in Energy=-3.213839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288670 -1.486535 -0.442719 2 1 0 0.491946 -2.538341 -0.687879 3 6 0 0.458774 -1.034683 0.852010 4 1 0 0.786602 -1.736781 1.635377 5 6 0 0.430264 0.329663 1.152367 6 1 0 0.735183 0.650704 2.161299 7 6 0 0.234117 1.275134 0.163952 8 1 0 -0.421488 1.072504 -0.696850 9 6 0 1.908293 0.839191 -1.059802 10 1 0 1.558238 1.573403 -1.800619 11 6 0 1.922968 -0.508047 -1.372286 12 1 0 1.573874 -0.846926 -2.359093 13 1 0 -0.387977 -0.973146 -1.142831 14 1 0 2.595312 1.233185 -0.296800 15 1 0 2.630063 -1.182034 -0.867309 16 1 0 0.389795 2.340620 0.382981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098964 0.000000 3 C 1.381821 2.152521 0.000000 4 H 2.151521 2.475245 1.101851 0.000000 5 C 2.421348 3.408190 1.397307 2.151852 0.000000 6 H 3.398245 4.283338 2.152015 2.445265 1.101810 7 C 2.828045 3.915953 2.420568 3.397346 1.381794 8 H 2.667881 3.724601 2.759360 3.845887 2.167233 9 C 2.900511 3.681316 3.044262 3.893303 2.708852 10 H 3.580351 4.391083 3.879095 4.833095 3.396961 11 C 2.119543 2.576496 2.714535 3.441968 3.050213 12 H 2.394438 2.612357 3.404391 4.167424 3.875895 13 H 1.100717 1.852318 2.167986 3.111465 2.763108 14 H 3.569140 4.336070 3.320811 3.978120 2.757512 15 H 2.398983 2.538367 2.773494 3.157456 3.347154 16 H 3.916519 4.996143 3.408433 4.283824 2.153495 6 7 8 9 10 6 H 0.000000 7 C 2.151831 0.000000 8 H 3.112044 1.100844 0.000000 9 C 3.433249 2.119076 2.369398 0.000000 10 H 4.150372 2.387844 2.321318 1.100190 0.000000 11 C 3.903813 2.896891 2.907031 1.383080 2.156139 12 H 4.835312 3.558629 3.229354 2.154758 2.483975 13 H 3.849110 2.673845 2.093969 2.926485 3.271903 14 H 3.137135 2.406095 3.047448 1.099726 1.858156 15 H 4.015217 3.583536 3.797889 2.154845 3.100373 16 H 2.477403 1.098849 1.852656 2.577159 2.592680 11 12 13 14 15 11 C 0.000000 12 H 1.100225 0.000000 13 H 2.368424 2.311727 0.000000 14 H 2.154206 3.102136 3.805743 0.000000 15 H 1.099656 1.858293 3.037781 2.481929 0.000000 16 H 3.680555 4.368234 3.730158 2.559848 4.357881 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 0.380870 -1.416950 0.508203 2 1 0 0.266276 -2.499944 0.360843 3 6 0 1.253125 -0.700758 -0.289085 4 1 0 1.839028 -1.223669 -1.061975 5 6 0 1.257334 0.696534 -0.284210 6 1 0 1.847501 1.221562 -1.052347 7 6 0 0.386585 1.411078 0.516150 8 1 0 0.088513 1.039004 1.508405 9 6 0 -1.451405 0.696442 -0.259460 10 1 0 -1.996484 1.260191 0.512222 11 6 0 -1.461005 -0.686523 -0.244415 12 1 0 -2.005435 -1.223529 0.546607 13 1 0 0.090855 -1.054963 1.506418 14 1 0 -1.285917 1.233940 -1.204504 15 1 0 -1.316169 -1.247674 -1.178960 16 1 0 0.278813 2.496146 0.380196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772613 3.8575096 2.4540367 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 142.1987060756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.000341 -0.000220 -0.030591 Ang= -3.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111662021600 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -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 -0.000029196 -0.000128239 -0.000137475 2 1 -0.000005264 0.000019493 -0.000044217 3 6 0.000032848 -0.000144254 0.000077404 4 1 0.000021692 -0.000007954 0.000008767 5 6 0.000066771 0.000055275 0.000085688 6 1 -0.000025299 0.000015910 0.000017874 7 6 0.000001497 0.000062839 -0.000145283 8 1 0.000002538 0.000094418 0.000001056 9 6 -0.000086905 -0.000095133 0.000102382 10 1 -0.000068950 -0.000089872 -0.000030328 11 6 0.000045876 0.000144396 0.000043999 12 1 0.000038584 -0.000024854 0.000020652 13 1 0.000022157 0.000076183 -0.000000107 14 1 -0.000009378 0.000054859 -0.000080419 15 1 -0.000058146 -0.000006317 0.000056359 16 1 0.000051176 -0.000026749 0.000023648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145283 RMS 0.000066412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185724 RMS 0.000043174 Search for a saddle point. Step number 34 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 15 16 19 20 21 22 23 24 25 26 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08439 0.00141 0.01113 0.01149 0.01608 Eigenvalues --- 0.01792 0.02320 0.02363 0.02905 0.03311 Eigenvalues --- 0.03629 0.03800 0.04411 0.04549 0.05193 Eigenvalues --- 0.05270 0.05612 0.05802 0.06205 0.07289 Eigenvalues --- 0.08351 0.08859 0.09390 0.10373 0.11882 Eigenvalues --- 0.11955 0.13784 0.14770 0.33840 0.34153 Eigenvalues --- 0.34252 0.34418 0.34817 0.35300 0.38166 Eigenvalues --- 0.38685 0.38828 0.39042 0.47571 0.76344 Eigenvalues --- 0.78367 0.87054 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 0.58173 0.54179 -0.21402 0.18146 0.17655 D6 D23 D20 D36 R13 1 0.17400 -0.16261 -0.14762 -0.13402 -0.11787 RFO step: Lambda0=4.284492852D-08 Lambda=-1.81507755D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01194251 RMS(Int)= 0.00007721 Iteration 2 RMS(Cart)= 0.00009592 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07674 -0.00001 0.00000 -0.00026 -0.00026 2.07648 R2 2.61126 0.00013 0.00000 0.00006 0.00007 2.61133 R3 4.00536 -0.00006 0.00000 -0.00097 -0.00098 4.00438 R4 2.08005 0.00002 0.00000 -0.00007 -0.00007 2.07998 R5 2.08220 0.00002 0.00000 -0.00008 -0.00008 2.08212 R6 2.64053 0.00019 0.00000 0.00107 0.00109 2.64162 R7 2.08212 0.00001 0.00000 0.00006 0.00006 2.08218 R8 2.61121 0.00013 0.00000 0.00013 0.00014 2.61135 R9 2.08029 -0.00002 0.00000 -0.00023 -0.00023 2.08006 R10 4.00447 -0.00010 0.00000 0.00133 0.00133 4.00580 R11 2.07652 -0.00001 0.00000 0.00000 0.00000 2.07652 R12 2.07906 -0.00002 0.00000 0.00003 0.00003 2.07909 R13 2.61364 -0.00012 0.00000 -0.00031 -0.00033 2.61331 R14 2.07818 -0.00004 0.00000 -0.00023 -0.00023 2.07795 R15 2.07912 -0.00002 0.00000 -0.00018 -0.00018 2.07895 R16 2.07805 -0.00001 0.00000 -0.00006 -0.00006 2.07799 A1 2.09349 0.00001 0.00000 0.00118 0.00119 2.09468 A2 1.77356 0.00002 0.00000 0.00071 0.00074 1.77430 A3 2.00228 0.00000 0.00000 0.00024 0.00024 2.00251 A4 1.73661 -0.00006 0.00000 -0.00379 -0.00384 1.73276 A5 2.11662 0.00000 0.00000 -0.00033 -0.00034 2.11628 A6 1.55052 -0.00002 0.00000 0.00048 0.00048 1.55100 A7 2.08795 0.00001 0.00000 0.00067 0.00068 2.08863 A8 2.11552 -0.00002 0.00000 -0.00082 -0.00084 2.11468 A9 2.06623 0.00001 0.00000 -0.00009 -0.00008 2.06615 A10 2.06654 0.00001 0.00000 -0.00056 -0.00055 2.06599 A11 2.11441 -0.00001 0.00000 0.00110 0.00109 2.11549 A12 2.08855 -0.00001 0.00000 -0.00040 -0.00039 2.08816 A13 2.11523 0.00003 0.00000 0.00046 0.00046 2.11569 A14 1.73167 -0.00006 0.00000 0.00192 0.00187 1.73354 A15 2.09528 0.00000 0.00000 -0.00027 -0.00026 2.09502 A16 1.55187 0.00002 0.00000 -0.00136 -0.00135 1.55052 A17 2.00283 -0.00002 0.00000 -0.00021 -0.00022 2.00261 A18 1.77487 0.00001 0.00000 -0.00062 -0.00059 1.77428 A19 1.57099 -0.00001 0.00000 0.00254 0.00259 1.57358 A20 1.91692 0.00007 0.00000 0.00238 0.00227 1.91918 A21 1.58998 -0.00004 0.00000 -0.00553 -0.00549 1.58449 A22 2.09590 -0.00005 0.00000 -0.00167 -0.00166 2.09423 A23 2.01182 0.00001 0.00000 0.00004 0.00004 2.01186 A24 2.09337 0.00002 0.00000 0.00181 0.00182 2.09518 A25 1.92029 0.00004 0.00000 -0.00149 -0.00161 1.91868 A26 1.57731 -0.00003 0.00000 -0.00442 -0.00438 1.57293 A27 1.58225 -0.00004 0.00000 0.00462 0.00467 1.58693 A28 2.09359 -0.00002 0.00000 0.00129 0.00129 2.09488 A29 2.09450 0.00003 0.00000 -0.00048 -0.00047 2.09403 A30 2.01210 -0.00001 0.00000 -0.00026 -0.00026 2.01184 D1 -0.01274 -0.00002 0.00000 0.00341 0.00340 -0.00934 D2 2.95030 -0.00004 0.00000 0.00181 0.00179 2.95208 D3 -1.92202 -0.00001 0.00000 0.00464 0.00462 -1.91739 D4 1.04101 -0.00003 0.00000 0.00304 0.00301 1.04403 D5 2.71270 0.00005 0.00000 0.00651 0.00651 2.71922 D6 -0.60745 0.00003 0.00000 0.00491 0.00490 -0.60255 D7 -3.04152 -0.00005 0.00000 -0.02241 -0.02241 -3.06392 D8 1.10777 -0.00003 0.00000 -0.02154 -0.02155 1.08622 D9 -0.90446 -0.00002 0.00000 -0.02127 -0.02127 -0.92572 D10 -0.88698 -0.00004 0.00000 -0.02227 -0.02225 -0.90923 D11 -3.02088 -0.00003 0.00000 -0.02139 -0.02139 -3.04227 D12 1.25008 -0.00002 0.00000 -0.02112 -0.02111 1.22897 D13 1.23425 -0.00005 0.00000 -0.02281 -0.02281 1.21144 D14 -0.89965 -0.00003 0.00000 -0.02194 -0.02195 -0.92160 D15 -2.91187 -0.00002 0.00000 -0.02167 -0.02167 -2.93354 D16 -2.96679 0.00001 0.00000 0.00262 0.00263 -2.96416 D17 -0.00280 0.00002 0.00000 0.00350 0.00349 0.00070 D18 -0.00159 -0.00001 0.00000 0.00112 0.00112 -0.00048 D19 2.96239 0.00000 0.00000 0.00200 0.00198 2.96437 D20 0.60167 0.00001 0.00000 0.00179 0.00179 0.60346 D21 -1.04504 0.00001 0.00000 0.00211 0.00214 -1.04290 D22 -2.95328 0.00003 0.00000 0.00168 0.00170 -2.95157 D23 -2.71974 0.00001 0.00000 0.00266 0.00265 -2.71708 D24 1.91674 0.00002 0.00000 0.00299 0.00300 1.91974 D25 0.00850 0.00004 0.00000 0.00256 0.00257 0.01107 D26 3.05534 -0.00004 0.00000 -0.02173 -0.02173 3.03361 D27 0.92243 0.00000 0.00000 -0.02154 -0.02155 0.90088 D28 -1.21594 -0.00003 0.00000 -0.02168 -0.02169 -1.23763 D29 0.93567 -0.00007 0.00000 -0.02211 -0.02210 0.91356 D30 -1.19724 -0.00002 0.00000 -0.02192 -0.02192 -1.21916 D31 2.94757 -0.00005 0.00000 -0.02206 -0.02206 2.92551 D32 -1.07271 -0.00005 0.00000 -0.02155 -0.02154 -1.09425 D33 3.07757 -0.00001 0.00000 -0.02136 -0.02136 3.05621 D34 0.93920 -0.00004 0.00000 -0.02150 -0.02150 0.91770 D35 -0.02062 0.00002 0.00000 0.02531 0.02532 0.00470 D36 1.76997 0.00001 0.00000 0.01939 0.01938 1.78934 D37 -1.81790 0.00003 0.00000 0.02074 0.02076 -1.79714 D38 -1.80215 0.00002 0.00000 0.02135 0.02137 -1.78078 D39 -0.01156 0.00000 0.00000 0.01542 0.01542 0.00386 D40 2.68376 0.00002 0.00000 0.01677 0.01680 2.70056 D41 1.78354 0.00003 0.00000 0.02087 0.02086 1.80440 D42 -2.70906 0.00002 0.00000 0.01494 0.01492 -2.69414 D43 -0.01374 0.00004 0.00000 0.01629 0.01629 0.00255 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.042863 0.001800 NO RMS Displacement 0.011942 0.001200 NO Predicted change in Energy=-9.168283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285096 -1.484009 -0.447495 2 1 0 0.482393 -2.535700 -0.697370 3 6 0 0.456611 -1.037616 0.848978 4 1 0 0.782953 -1.742970 1.629979 5 6 0 0.433114 0.326519 1.153383 6 1 0 0.741448 0.643157 2.162702 7 6 0 0.236821 1.276494 0.169221 8 1 0 -0.423275 1.080393 -0.689504 9 6 0 1.902728 0.839886 -1.066736 10 1 0 1.540754 1.561044 -1.814639 11 6 0 1.928734 -0.510353 -1.364399 12 1 0 1.591034 -0.863409 -2.350097 13 1 0 -0.385934 -0.962510 -1.146959 14 1 0 2.589236 1.250673 -0.312355 15 1 0 2.634743 -1.174099 -0.844627 16 1 0 0.398179 2.340415 0.391716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098826 0.000000 3 C 1.381857 2.153164 0.000000 4 H 2.151935 2.476956 1.101810 0.000000 5 C 2.421308 3.408814 1.397883 2.152282 0.000000 6 H 3.397973 4.283953 2.152208 2.445223 1.101841 7 C 2.828966 3.917157 2.421876 3.398418 1.381868 8 H 2.671426 3.727791 2.761718 3.847904 2.167477 9 C 2.898393 3.680811 3.047332 3.898374 2.711502 10 H 3.566245 4.376269 3.875985 4.832822 3.400011 11 C 2.119025 2.576599 2.710017 3.434889 3.045728 12 H 2.389668 2.599452 3.398727 4.155434 3.876993 13 H 1.100678 1.852309 2.167784 3.112362 2.761161 14 H 3.578520 4.350132 3.336622 3.999652 2.766100 15 H 2.403039 2.551127 2.762460 3.142676 3.330326 16 H 3.917051 4.996970 3.409340 4.284318 2.153401 6 7 8 9 10 6 H 0.000000 7 C 2.151681 0.000000 8 H 3.111725 1.100723 0.000000 9 C 3.437520 2.119779 2.368636 0.000000 10 H 4.159404 2.391006 2.313949 1.100206 0.000000 11 C 3.896238 2.899549 2.918545 1.382905 2.154978 12 H 4.832896 3.572120 3.254746 2.155315 2.483388 13 H 3.847468 2.670823 2.093827 2.914283 3.244418 14 H 3.147904 2.401340 3.040798 1.099604 1.858091 15 H 3.991367 3.575378 3.802403 2.154371 3.101410 16 H 2.476875 1.098848 1.852425 2.577274 2.604016 11 12 13 14 15 11 C 0.000000 12 H 1.100132 0.000000 13 H 2.368420 2.316411 0.000000 14 H 2.155057 3.101313 3.800839 0.000000 15 H 1.099622 1.858036 3.043133 2.482923 0.000000 16 H 3.681497 4.382343 3.727153 2.546367 4.345408 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 0.383232 -1.413926 0.513575 2 1 0 0.271671 -2.498057 0.373458 3 6 0 1.254671 -0.699580 -0.286319 4 1 0 1.841722 -1.223979 -1.057268 5 6 0 1.254797 0.698303 -0.287419 6 1 0 1.842377 1.221244 -1.059000 7 6 0 0.384466 1.415039 0.511564 8 1 0 0.090693 1.048581 1.507052 9 6 0 -1.456446 0.691390 -0.250565 10 1 0 -1.999949 1.239024 0.533753 11 6 0 -1.455138 -0.691510 -0.253742 12 1 0 -2.000381 -1.244350 0.525597 13 1 0 0.088029 -1.045245 1.507769 14 1 0 -1.302775 1.244243 -1.188578 15 1 0 -1.297922 -1.238668 -1.194524 16 1 0 0.273045 2.498910 0.369172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748904 3.8592755 2.4544149 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 142.2001304661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000238 -0.000027 -0.001507 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655453552 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -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 -0.000028928 -0.000008548 0.000233994 2 1 0.000030931 -0.000034878 0.000010193 3 6 0.000005529 0.000361678 -0.000109382 4 1 -0.000046535 -0.000012762 -0.000005694 5 6 -0.000016487 -0.000134384 -0.000077817 6 1 0.000004471 0.000000181 -0.000002912 7 6 -0.000103706 -0.000245212 0.000171245 8 1 -0.000019819 0.000019903 -0.000043199 9 6 0.000024902 -0.000093627 -0.000133320 10 1 0.000035170 0.000002440 -0.000030627 11 6 0.000175647 0.000198821 0.000011653 12 1 -0.000042462 0.000025580 -0.000047771 13 1 -0.000065242 0.000017161 -0.000024414 14 1 0.000011135 -0.000043413 0.000017231 15 1 0.000008382 -0.000037777 -0.000000235 16 1 0.000027013 -0.000015163 0.000031056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361678 RMS 0.000096378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341504 RMS 0.000057827 Search for a saddle point. Step number 35 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 15 16 19 20 21 22 23 24 25 26 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08463 0.00172 0.00983 0.01126 0.01651 Eigenvalues --- 0.01765 0.02236 0.02348 0.02963 0.03294 Eigenvalues --- 0.03647 0.03803 0.04361 0.04639 0.05199 Eigenvalues --- 0.05314 0.05584 0.05794 0.06196 0.07295 Eigenvalues --- 0.08353 0.08795 0.09385 0.10383 0.11883 Eigenvalues --- 0.11971 0.13807 0.14794 0.33838 0.34154 Eigenvalues --- 0.34255 0.34431 0.34817 0.35300 0.38166 Eigenvalues --- 0.38684 0.38821 0.39042 0.47715 0.76355 Eigenvalues --- 0.78445 0.87023 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D5 D40 1 0.57927 0.54670 -0.21260 0.17885 0.17832 D6 D23 D20 D36 D38 1 0.17132 -0.16334 -0.14813 -0.12981 0.11746 RFO step: Lambda0=2.504260616D-07 Lambda=-1.90703400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229137 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07648 0.00004 0.00000 0.00011 0.00011 2.07659 R2 2.61133 -0.00013 0.00000 0.00005 0.00005 2.61138 R3 4.00438 0.00013 0.00000 0.00021 0.00021 4.00459 R4 2.07998 0.00006 0.00000 0.00019 0.00019 2.08017 R5 2.08212 -0.00001 0.00000 0.00007 0.00007 2.08219 R6 2.64162 -0.00034 0.00000 -0.00087 -0.00087 2.64075 R7 2.08218 0.00000 0.00000 0.00001 0.00001 2.08219 R8 2.61135 -0.00019 0.00000 -0.00002 -0.00002 2.61133 R9 2.08006 0.00004 0.00000 0.00008 0.00008 2.08014 R10 4.00580 0.00014 0.00000 -0.00069 -0.00069 4.00511 R11 2.07652 0.00000 0.00000 0.00006 0.00006 2.07658 R12 2.07909 0.00001 0.00000 0.00001 0.00001 2.07910 R13 2.61331 -0.00017 0.00000 0.00004 0.00004 2.61335 R14 2.07795 0.00000 0.00000 0.00008 0.00008 2.07803 R15 2.07895 0.00005 0.00000 0.00017 0.00017 2.07912 R16 2.07799 0.00003 0.00000 0.00003 0.00003 2.07802 A1 2.09468 0.00000 0.00000 -0.00026 -0.00026 2.09442 A2 1.77430 -0.00004 0.00000 -0.00043 -0.00043 1.77388 A3 2.00251 0.00001 0.00000 0.00014 0.00014 2.00265 A4 1.73276 0.00005 0.00000 0.00108 0.00108 1.73385 A5 2.11628 -0.00003 0.00000 -0.00024 -0.00025 2.11604 A6 1.55100 0.00001 0.00000 0.00021 0.00021 1.55120 A7 2.08863 -0.00004 0.00000 -0.00047 -0.00046 2.08816 A8 2.11468 0.00004 0.00000 0.00043 0.00043 2.11510 A9 2.06615 0.00000 0.00000 0.00022 0.00022 2.06637 A10 2.06599 0.00003 0.00000 0.00039 0.00039 2.06638 A11 2.11549 -0.00005 0.00000 -0.00044 -0.00044 2.11505 A12 2.08816 0.00003 0.00000 0.00003 0.00003 2.08818 A13 2.11569 0.00004 0.00000 0.00053 0.00053 2.11622 A14 1.73354 0.00008 0.00000 0.00031 0.00031 1.73385 A15 2.09502 -0.00005 0.00000 -0.00060 -0.00060 2.09442 A16 1.55052 -0.00002 0.00000 0.00036 0.00036 1.55088 A17 2.00261 0.00001 0.00000 -0.00004 -0.00004 2.00257 A18 1.77428 -0.00004 0.00000 -0.00033 -0.00033 1.77395 A19 1.57358 0.00005 0.00000 0.00032 0.00032 1.57391 A20 1.91918 -0.00005 0.00000 -0.00035 -0.00035 1.91883 A21 1.58449 0.00002 0.00000 0.00111 0.00111 1.58560 A22 2.09423 0.00000 0.00000 0.00018 0.00018 2.09441 A23 2.01186 0.00002 0.00000 0.00003 0.00003 2.01189 A24 2.09518 -0.00002 0.00000 -0.00064 -0.00064 2.09454 A25 1.91868 -0.00007 0.00000 0.00016 0.00015 1.91883 A26 1.57293 0.00003 0.00000 0.00107 0.00107 1.57400 A27 1.58693 0.00002 0.00000 -0.00111 -0.00110 1.58582 A28 2.09488 -0.00001 0.00000 -0.00066 -0.00066 2.09423 A29 2.09403 0.00002 0.00000 0.00043 0.00043 2.09447 A30 2.01184 0.00000 0.00000 0.00019 0.00019 2.01203 D1 -0.00934 -0.00001 0.00000 -0.00189 -0.00189 -0.01123 D2 2.95208 0.00002 0.00000 -0.00070 -0.00071 2.95138 D3 -1.91739 0.00000 0.00000 -0.00200 -0.00201 -1.91940 D4 1.04403 0.00003 0.00000 -0.00082 -0.00082 1.04321 D5 2.71922 -0.00004 0.00000 -0.00287 -0.00287 2.71635 D6 -0.60255 -0.00001 0.00000 -0.00168 -0.00168 -0.60423 D7 -3.06392 0.00001 0.00000 0.00441 0.00441 -3.05951 D8 1.08622 0.00002 0.00000 0.00463 0.00463 1.09085 D9 -0.92572 0.00002 0.00000 0.00444 0.00444 -0.92129 D10 -0.90923 0.00002 0.00000 0.00438 0.00438 -0.90485 D11 -3.04227 0.00003 0.00000 0.00460 0.00460 -3.03767 D12 1.22897 0.00003 0.00000 0.00440 0.00440 1.23338 D13 1.21144 0.00000 0.00000 0.00425 0.00425 1.21569 D14 -0.92160 0.00001 0.00000 0.00447 0.00447 -0.91712 D15 -2.93354 0.00001 0.00000 0.00428 0.00428 -2.92927 D16 -2.96416 -0.00001 0.00000 -0.00062 -0.00062 -2.96477 D17 0.00070 -0.00001 0.00000 -0.00080 -0.00080 -0.00011 D18 -0.00048 0.00002 0.00000 0.00049 0.00049 0.00001 D19 2.96437 0.00002 0.00000 0.00030 0.00030 2.96468 D20 0.60346 0.00001 0.00000 0.00075 0.00075 0.60421 D21 -1.04290 -0.00002 0.00000 0.00001 0.00001 -1.04289 D22 -2.95157 -0.00001 0.00000 0.00043 0.00043 -2.95114 D23 -2.71708 0.00001 0.00000 0.00060 0.00060 -2.71649 D24 1.91974 -0.00002 0.00000 -0.00014 -0.00014 1.91960 D25 0.01107 0.00000 0.00000 0.00028 0.00028 0.01135 D26 3.03361 0.00003 0.00000 0.00394 0.00394 3.03754 D27 0.90088 0.00002 0.00000 0.00368 0.00368 0.90456 D28 -1.23763 0.00004 0.00000 0.00398 0.00398 -1.23365 D29 0.91356 -0.00001 0.00000 0.00331 0.00331 0.91687 D30 -1.21916 -0.00002 0.00000 0.00305 0.00305 -1.21611 D31 2.92551 0.00001 0.00000 0.00335 0.00335 2.92886 D32 -1.09425 -0.00001 0.00000 0.00329 0.00329 -1.09096 D33 3.05621 -0.00003 0.00000 0.00304 0.00304 3.05925 D34 0.91770 0.00000 0.00000 0.00334 0.00334 0.92104 D35 0.00470 0.00001 0.00000 -0.00454 -0.00454 0.00016 D36 1.78934 0.00000 0.00000 -0.00342 -0.00342 1.78593 D37 -1.79714 0.00003 0.00000 -0.00347 -0.00347 -1.80061 D38 -1.78078 -0.00002 0.00000 -0.00480 -0.00480 -1.78558 D39 0.00386 -0.00002 0.00000 -0.00368 -0.00368 0.00019 D40 2.70056 0.00000 0.00000 -0.00373 -0.00373 2.69683 D41 1.80440 -0.00001 0.00000 -0.00370 -0.00370 1.80070 D42 -2.69414 -0.00002 0.00000 -0.00258 -0.00258 -2.69672 D43 0.00255 0.00001 0.00000 -0.00263 -0.00263 -0.00008 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008630 0.001800 NO RMS Displacement 0.002291 0.001200 NO Predicted change in Energy=-8.283005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286130 -1.484501 -0.446444 2 1 0 0.485063 -2.536194 -0.695263 3 6 0 0.456933 -1.036872 0.849724 4 1 0 0.782568 -1.741955 1.631315 5 6 0 0.432353 0.326924 1.153452 6 1 0 0.739561 0.644569 2.162803 7 6 0 0.236499 1.275937 0.168290 8 1 0 -0.423021 1.079478 -0.690848 9 6 0 1.903502 0.839884 -1.065754 10 1 0 1.544130 1.563325 -1.812716 11 6 0 1.927751 -0.509812 -1.366118 12 1 0 1.587790 -0.859970 -2.352174 13 1 0 -0.386452 -0.964819 -1.145926 14 1 0 2.590357 1.247519 -0.309920 15 1 0 2.633965 -1.175586 -0.849194 16 1 0 0.397506 2.339987 0.390571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098883 0.000000 3 C 1.381881 2.153077 0.000000 4 H 2.151701 2.476346 1.101846 0.000000 5 C 2.421220 3.408514 1.397424 2.152037 0.000000 6 H 3.398044 4.283755 2.152045 2.445368 1.101846 7 C 2.828494 3.916612 2.421163 3.397986 1.381857 8 H 2.671444 3.727964 2.761633 3.847905 2.167820 9 C 2.898655 3.680643 3.046938 3.898278 2.711509 10 H 3.569104 4.379084 3.877062 4.833860 3.400425 11 C 2.119136 2.576358 2.711283 3.437183 3.047060 12 H 2.390850 2.602131 3.400335 4.158661 3.877262 13 H 1.100777 1.852526 2.167742 3.111851 2.761554 14 H 3.576595 4.347095 3.333873 3.996680 2.765128 15 H 2.402075 2.548083 2.764965 3.146644 3.333950 16 H 3.916594 4.996383 3.408450 4.283687 2.153050 6 7 8 9 10 6 H 0.000000 7 C 2.151692 0.000000 8 H 3.111923 1.100763 0.000000 9 C 3.437512 2.119412 2.368685 0.000000 10 H 4.158869 2.390998 2.315681 1.100213 0.000000 11 C 3.898420 2.898903 2.916841 1.382926 2.155113 12 H 4.834061 3.569429 3.250358 2.155006 2.482999 13 H 3.847820 2.671370 2.094656 2.916723 3.250118 14 H 3.146959 2.402111 3.042004 1.099646 1.858150 15 H 3.996730 3.576742 3.802046 2.154668 3.101250 16 H 2.476338 1.098879 1.852462 2.576668 2.602388 11 12 13 14 15 11 C 0.000000 12 H 1.100222 0.000000 13 H 2.368766 2.315958 0.000000 14 H 2.154719 3.101201 3.801939 0.000000 15 H 1.099639 1.858237 3.042268 2.482772 0.000000 16 H 3.680891 4.379401 3.727889 2.548091 4.347186 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 0.382438 -1.414509 0.512307 2 1 0 0.270022 -2.498370 0.370345 3 6 0 1.254467 -0.699760 -0.286626 4 1 0 1.842061 -1.224282 -1.057129 5 6 0 1.255778 0.697664 -0.286634 6 1 0 1.844344 1.221085 -1.057144 7 6 0 0.384994 1.413983 0.512209 8 1 0 0.090191 1.047403 1.507392 9 6 0 -1.455506 0.692605 -0.252042 10 1 0 -1.999828 1.243124 0.529694 11 6 0 -1.456579 -0.690320 -0.252091 12 1 0 -2.001963 -1.239874 0.529598 13 1 0 0.088543 -1.047253 1.507525 14 1 0 -1.299674 1.242477 -1.191498 15 1 0 -1.301667 -1.240294 -1.191631 16 1 0 0.274423 2.498011 0.370111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765236 3.8581922 2.4540700 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 142.1991976344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000049 0.000365 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654657805 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -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 -0.000002853 0.000016491 -0.000003046 2 1 0.000001338 -0.000000824 0.000002949 3 6 -0.000006003 -0.000064579 -0.000005512 4 1 0.000002607 0.000001123 -0.000000673 5 6 0.000006601 0.000044679 0.000004371 6 1 0.000000922 -0.000000695 -0.000000931 7 6 0.000003800 0.000011104 -0.000022506 8 1 -0.000004383 -0.000006365 0.000003139 9 6 0.000000001 0.000005608 0.000026302 10 1 -0.000004950 -0.000012552 -0.000005601 11 6 -0.000005863 0.000017390 0.000001620 12 1 -0.000001743 -0.000001210 0.000005079 13 1 0.000005749 -0.000004544 -0.000002723 14 1 0.000000956 -0.000005009 -0.000003681 15 1 0.000001162 -0.000003844 -0.000004314 16 1 0.000002660 0.000003226 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064579 RMS 0.000013548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049951 RMS 0.000006667 Search for a saddle point. Step number 36 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 15 16 19 20 21 22 23 24 25 26 28 29 30 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08464 0.00121 0.01130 0.01163 0.01507 Eigenvalues --- 0.01629 0.01983 0.02362 0.03004 0.03272 Eigenvalues --- 0.03552 0.03814 0.04353 0.04662 0.05147 Eigenvalues --- 0.05354 0.05548 0.05810 0.06243 0.07296 Eigenvalues --- 0.08348 0.08777 0.09384 0.10296 0.11887 Eigenvalues --- 0.11991 0.13933 0.14802 0.33838 0.34154 Eigenvalues --- 0.34256 0.34441 0.34817 0.35300 0.38166 Eigenvalues --- 0.38673 0.38816 0.39040 0.47883 0.76358 Eigenvalues --- 0.78437 0.87031 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D40 D5 1 0.57979 0.54625 -0.21277 0.17786 0.17707 D6 D23 D20 D36 D38 1 0.17066 -0.16172 -0.14723 -0.12905 0.11706 RFO step: Lambda0=2.556746342D-10 Lambda=-4.09898442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029229 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 0.00000 0.00000 0.00002 0.00002 2.07661 R2 2.61138 -0.00001 0.00000 -0.00007 -0.00007 2.61131 R3 4.00459 -0.00001 0.00000 0.00031 0.00031 4.00490 R4 2.08017 0.00000 0.00000 -0.00004 -0.00004 2.08013 R5 2.08219 0.00000 0.00000 -0.00002 -0.00002 2.08217 R6 2.64075 0.00005 0.00000 0.00019 0.00019 2.64094 R7 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08217 R8 2.61133 0.00000 0.00000 -0.00001 -0.00001 2.61132 R9 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R10 4.00511 -0.00001 0.00000 -0.00037 -0.00037 4.00474 R11 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R12 2.07910 0.00000 0.00000 0.00002 0.00002 2.07912 R13 2.61335 -0.00001 0.00000 -0.00001 -0.00001 2.61334 R14 2.07803 0.00000 0.00000 -0.00003 -0.00003 2.07800 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A1 2.09442 0.00000 0.00000 -0.00011 -0.00011 2.09432 A2 1.77388 0.00000 0.00000 0.00009 0.00009 1.77397 A3 2.00265 0.00000 0.00000 -0.00003 -0.00003 2.00262 A4 1.73385 0.00000 0.00000 -0.00001 -0.00002 1.73383 A5 2.11604 0.00001 0.00000 0.00019 0.00019 2.11623 A6 1.55120 0.00000 0.00000 -0.00020 -0.00020 1.55101 A7 2.08816 0.00000 0.00000 0.00007 0.00007 2.08823 A8 2.11510 -0.00001 0.00000 -0.00005 -0.00005 2.11505 A9 2.06637 0.00000 0.00000 -0.00004 -0.00004 2.06633 A10 2.06638 0.00000 0.00000 -0.00007 -0.00007 2.06631 A11 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 A12 2.08818 0.00000 0.00000 0.00005 0.00005 2.08823 A13 2.11622 0.00000 0.00000 -0.00013 -0.00013 2.11609 A14 1.73385 -0.00001 0.00000 -0.00009 -0.00009 1.73376 A15 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A16 1.55088 0.00001 0.00000 0.00027 0.00027 1.55115 A17 2.00257 0.00000 0.00000 0.00003 0.00003 2.00260 A18 1.77395 0.00000 0.00000 0.00004 0.00004 1.77399 A19 1.57391 0.00000 0.00000 -0.00011 -0.00011 1.57379 A20 1.91883 0.00001 0.00000 -0.00008 -0.00008 1.91875 A21 1.58560 0.00000 0.00000 0.00030 0.00030 1.58590 A22 2.09441 -0.00001 0.00000 -0.00027 -0.00027 2.09414 A23 2.01189 0.00001 0.00000 0.00016 0.00016 2.01205 A24 2.09454 0.00000 0.00000 0.00008 0.00008 2.09462 A25 1.91883 0.00001 0.00000 0.00011 0.00011 1.91894 A26 1.57400 0.00000 0.00000 -0.00011 -0.00011 1.57389 A27 1.58582 0.00000 0.00000 -0.00012 -0.00012 1.58570 A28 2.09423 0.00000 0.00000 -0.00001 -0.00001 2.09421 A29 2.09447 0.00000 0.00000 0.00015 0.00015 2.09461 A30 2.01203 0.00000 0.00000 -0.00010 -0.00010 2.01193 D1 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D2 2.95138 0.00000 0.00000 -0.00017 -0.00017 2.95121 D3 -1.91940 0.00000 0.00000 -0.00006 -0.00006 -1.91946 D4 1.04321 0.00000 0.00000 -0.00023 -0.00023 1.04298 D5 2.71635 0.00000 0.00000 0.00014 0.00014 2.71648 D6 -0.60423 0.00000 0.00000 -0.00003 -0.00003 -0.60426 D7 -3.05951 0.00000 0.00000 0.00060 0.00060 -3.05892 D8 1.09085 0.00000 0.00000 0.00063 0.00063 1.09149 D9 -0.92129 0.00000 0.00000 0.00073 0.00073 -0.92055 D10 -0.90485 -0.00001 0.00000 0.00050 0.00050 -0.90434 D11 -3.03767 0.00000 0.00000 0.00054 0.00054 -3.03713 D12 1.23338 0.00000 0.00000 0.00064 0.00064 1.23402 D13 1.21569 0.00000 0.00000 0.00067 0.00067 1.21636 D14 -0.91712 0.00000 0.00000 0.00070 0.00070 -0.91642 D15 -2.92927 0.00000 0.00000 0.00080 0.00080 -2.92846 D16 -2.96477 0.00000 0.00000 0.00005 0.00005 -2.96472 D17 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00004 D18 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D19 2.96468 0.00000 0.00000 -0.00009 -0.00009 2.96459 D20 0.60421 0.00000 0.00000 -0.00005 -0.00005 0.60416 D21 -1.04289 0.00000 0.00000 -0.00029 -0.00029 -1.04318 D22 -2.95114 0.00000 0.00000 -0.00029 -0.00029 -2.95143 D23 -2.71649 0.00000 0.00000 -0.00005 -0.00005 -2.71654 D24 1.91960 0.00000 0.00000 -0.00029 -0.00029 1.91931 D25 0.01135 0.00000 0.00000 -0.00029 -0.00029 0.01106 D26 3.03754 -0.00001 0.00000 0.00023 0.00023 3.03777 D27 0.90456 0.00000 0.00000 0.00059 0.00059 0.90515 D28 -1.23365 0.00000 0.00000 0.00039 0.00039 -1.23326 D29 0.91687 0.00000 0.00000 0.00032 0.00032 0.91719 D30 -1.21611 0.00001 0.00000 0.00068 0.00068 -1.21543 D31 2.92886 0.00000 0.00000 0.00048 0.00048 2.92934 D32 -1.09096 -0.00001 0.00000 0.00022 0.00022 -1.09074 D33 3.05925 0.00000 0.00000 0.00058 0.00058 3.05983 D34 0.92104 0.00000 0.00000 0.00038 0.00038 0.92142 D35 0.00016 0.00000 0.00000 -0.00063 -0.00063 -0.00047 D36 1.78593 0.00000 0.00000 -0.00070 -0.00070 1.78523 D37 -1.80061 -0.00001 0.00000 -0.00063 -0.00063 -1.80125 D38 -1.78558 0.00000 0.00000 -0.00030 -0.00030 -1.78588 D39 0.00019 0.00000 0.00000 -0.00037 -0.00037 -0.00018 D40 2.69683 0.00000 0.00000 -0.00030 -0.00030 2.69653 D41 1.80070 0.00000 0.00000 -0.00027 -0.00027 1.80042 D42 -2.69672 0.00000 0.00000 -0.00034 -0.00034 -2.69706 D43 -0.00008 0.00000 0.00000 -0.00027 -0.00027 -0.00035 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.036805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,11) 2.1191 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1008 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3974 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1018 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3819 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0989 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3829 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0996 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0017 -DE/DX = 0.0 ! ! A2 A(2,1,11) 101.6357 -DE/DX = 0.0 ! ! A3 A(2,1,13) 114.7436 -DE/DX = 0.0 ! ! A4 A(3,1,11) 99.342 -DE/DX = 0.0 ! ! A5 A(3,1,13) 121.24 -DE/DX = 0.0 ! ! A6 A(11,1,13) 88.8775 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6429 -DE/DX = 0.0 ! ! A8 A(1,3,5) 121.1865 -DE/DX = 0.0 ! ! A9 A(4,3,5) 118.3942 -DE/DX = 0.0 ! ! A10 A(3,5,6) 118.3949 -DE/DX = 0.0 ! ! A11 A(3,5,7) 121.1834 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.6442 -DE/DX = 0.0 ! ! A13 A(5,7,8) 121.2505 -DE/DX = 0.0 ! ! A14 A(5,7,9) 99.3422 -DE/DX = 0.0 ! ! A15 A(5,7,16) 120.0015 -DE/DX = 0.0 ! ! A16 A(8,7,9) 88.8589 -DE/DX = 0.0 ! ! A17 A(8,7,16) 114.7389 -DE/DX = 0.0 ! ! A18 A(9,7,16) 101.6398 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.1781 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9411 -DE/DX = 0.0 ! ! A21 A(7,9,14) 90.8483 -DE/DX = 0.0 ! ! A22 A(10,9,11) 120.001 -DE/DX = 0.0 ! ! A23 A(10,9,14) 115.2727 -DE/DX = 0.0 ! ! A24 A(11,9,14) 120.0082 -DE/DX = 0.0 ! ! A25 A(1,11,9) 109.941 -DE/DX = 0.0 ! ! A26 A(1,11,12) 90.1835 -DE/DX = 0.0 ! ! A27 A(1,11,15) 90.8609 -DE/DX = 0.0 ! ! A28 A(9,11,12) 119.9903 -DE/DX = 0.0 ! ! A29 A(9,11,15) 120.004 -DE/DX = 0.0 ! ! A30 A(12,11,15) 115.281 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6434 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.1016 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -109.9735 -DE/DX = 0.0 ! ! D4 D(11,1,3,5) 59.7714 -DE/DX = 0.0 ! ! D5 D(13,1,3,4) 155.6352 -DE/DX = 0.0 ! ! D6 D(13,1,3,5) -34.6198 -DE/DX = 0.0 ! ! D7 D(2,1,11,9) -175.2971 -DE/DX = 0.0 ! ! D8 D(2,1,11,12) 62.5014 -DE/DX = 0.0 ! ! D9 D(2,1,11,15) -52.7859 -DE/DX = 0.0 ! ! D10 D(3,1,11,9) -51.844 -DE/DX = 0.0 ! ! D11 D(3,1,11,12) -174.0455 -DE/DX = 0.0 ! ! D12 D(3,1,11,15) 70.6673 -DE/DX = 0.0 ! ! D13 D(13,1,11,9) 69.6542 -DE/DX = 0.0 ! ! D14 D(13,1,11,12) -52.5473 -DE/DX = 0.0 ! ! D15 D(13,1,11,15) -167.8345 -DE/DX = 0.0 ! ! D16 D(1,3,5,6) -169.869 -DE/DX = 0.0 ! ! D17 D(1,3,5,7) -0.0061 -DE/DX = 0.0 ! ! D18 D(4,3,5,6) 0.0005 -DE/DX = 0.0 ! ! D19 D(4,3,5,7) 169.8634 -DE/DX = 0.0 ! ! D20 D(3,5,7,8) 34.6186 -DE/DX = 0.0 ! ! D21 D(3,5,7,9) -59.753 -DE/DX = 0.0 ! ! D22 D(3,5,7,16) -169.0881 -DE/DX = 0.0 ! ! D23 D(6,5,7,8) -155.6432 -DE/DX = 0.0 ! ! D24 D(6,5,7,9) 109.9852 -DE/DX = 0.0 ! ! D25 D(6,5,7,16) 0.6502 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 174.0385 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 51.8276 -DE/DX = 0.0 ! ! D28 D(5,7,9,14) -70.6828 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 52.5329 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -69.678 -DE/DX = 0.0 ! ! D31 D(8,7,9,14) 167.8116 -DE/DX = 0.0 ! ! D32 D(16,7,9,10) -62.5072 -DE/DX = 0.0 ! ! D33 D(16,7,9,11) 175.2819 -DE/DX = 0.0 ! ! D34 D(16,7,9,14) 52.7715 -DE/DX = 0.0 ! ! D35 D(7,9,11,1) 0.0092 -DE/DX = 0.0 ! ! D36 D(7,9,11,12) 102.326 -DE/DX = 0.0 ! ! D37 D(7,9,11,15) -103.1674 -DE/DX = 0.0 ! ! D38 D(10,9,11,1) -102.3062 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) 0.0106 -DE/DX = 0.0 ! ! D40 D(10,9,11,15) 154.5171 -DE/DX = 0.0 ! ! D41 D(14,9,11,1) 103.1723 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) -154.5109 -DE/DX = 0.0 ! ! D43 D(14,9,11,15) -0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286130 -1.484501 -0.446444 2 1 0 0.485063 -2.536194 -0.695263 3 6 0 0.456933 -1.036872 0.849724 4 1 0 0.782568 -1.741955 1.631315 5 6 0 0.432353 0.326924 1.153452 6 1 0 0.739561 0.644569 2.162803 7 6 0 0.236499 1.275937 0.168290 8 1 0 -0.423021 1.079478 -0.690848 9 6 0 1.903502 0.839884 -1.065754 10 1 0 1.544130 1.563325 -1.812716 11 6 0 1.927751 -0.509812 -1.366118 12 1 0 1.587790 -0.859970 -2.352174 13 1 0 -0.386452 -0.964819 -1.145926 14 1 0 2.590357 1.247519 -0.309920 15 1 0 2.633965 -1.175586 -0.849194 16 1 0 0.397506 2.339987 0.390571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098883 0.000000 3 C 1.381881 2.153077 0.000000 4 H 2.151701 2.476346 1.101846 0.000000 5 C 2.421220 3.408514 1.397424 2.152037 0.000000 6 H 3.398044 4.283755 2.152045 2.445368 1.101846 7 C 2.828494 3.916612 2.421163 3.397986 1.381857 8 H 2.671444 3.727964 2.761633 3.847905 2.167820 9 C 2.898655 3.680643 3.046938 3.898278 2.711509 10 H 3.569104 4.379084 3.877062 4.833860 3.400425 11 C 2.119136 2.576358 2.711283 3.437183 3.047060 12 H 2.390850 2.602131 3.400335 4.158661 3.877262 13 H 1.100777 1.852526 2.167742 3.111851 2.761554 14 H 3.576595 4.347095 3.333873 3.996680 2.765128 15 H 2.402075 2.548083 2.764965 3.146644 3.333950 16 H 3.916594 4.996383 3.408450 4.283687 2.153050 6 7 8 9 10 6 H 0.000000 7 C 2.151692 0.000000 8 H 3.111923 1.100763 0.000000 9 C 3.437512 2.119412 2.368685 0.000000 10 H 4.158869 2.390998 2.315681 1.100213 0.000000 11 C 3.898420 2.898903 2.916841 1.382926 2.155113 12 H 4.834061 3.569429 3.250358 2.155006 2.482999 13 H 3.847820 2.671370 2.094656 2.916723 3.250118 14 H 3.146959 2.402111 3.042004 1.099646 1.858150 15 H 3.996730 3.576742 3.802046 2.154668 3.101250 16 H 2.476338 1.098879 1.852462 2.576668 2.602388 11 12 13 14 15 11 C 0.000000 12 H 1.100222 0.000000 13 H 2.368766 2.315958 0.000000 14 H 2.154719 3.101201 3.801939 0.000000 15 H 1.099639 1.858237 3.042268 2.482772 0.000000 16 H 3.680891 4.379401 3.727889 2.548091 4.347186 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 0.382438 -1.414509 0.512307 2 1 0 0.270022 -2.498370 0.370345 3 6 0 1.254467 -0.699760 -0.286626 4 1 0 1.842061 -1.224282 -1.057129 5 6 0 1.255778 0.697664 -0.286634 6 1 0 1.844344 1.221085 -1.057144 7 6 0 0.384994 1.413983 0.512209 8 1 0 0.090191 1.047403 1.507392 9 6 0 -1.455506 0.692605 -0.252042 10 1 0 -1.999828 1.243124 0.529694 11 6 0 -1.456579 -0.690320 -0.252091 12 1 0 -2.001963 -1.239874 0.529598 13 1 0 0.088543 -1.047253 1.507525 14 1 0 -1.299674 1.242477 -1.191498 15 1 0 -1.301667 -1.240294 -1.191631 16 1 0 0.274423 2.498011 0.370111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765236 3.8581922 2.4540700 ********************************************************************** 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 -- -1.36476 -1.17080 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897610 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878544 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165095 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878538 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169170 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890070 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212161 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895375 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895373 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.890079 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.891998 0.000000 16 H 0.000000 0.000000 0.000000 0.897620 Mulliken charges: 1 1 C -0.169126 2 H 0.102390 3 C -0.165134 4 H 0.121456 5 C -0.165095 6 H 0.121462 7 C -0.169170 8 H 0.109930 9 C -0.212161 10 H 0.104625 11 C -0.212102 12 H 0.104627 13 H 0.109921 14 H 0.107996 15 H 0.108002 16 H 0.102380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043185 3 C -0.043678 5 C -0.043633 7 C 0.043139 9 C 0.000460 11 C 0.000527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0003 Z= 0.1265 Tot= 0.5605 N-N= 1.421991976344D+02 E-N=-2.403660650664D+02 KE=-2.140087046504D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RAM1|ZDO|C6H10|KL1111|20-Mar-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.2861300816,-1.4845005794,-0.446 4439647|H,0.4850625042,-2.5361936119,-0.6952631247|C,0.4569331147,-1.0 368720027,0.8497238194|H,0.7825681681,-1.7419553882,1.6313149324|C,0.4 323528851,0.3269237059,1.1534517549|H,0.7395608172,0.6445685455,2.1628 029357|C,0.2364991567,1.2759369952,0.1682896725|H,-0.4230207981,1.0794 77902,-0.690847832|C,1.9035021491,0.8398835503,-1.0657542947|H,1.54412 95113,1.5633252909,-1.8127159293|C,1.9277508298,-0.5098118903,-1.36611 83126|H,1.587790355,-0.8599703687,-2.3521736008|H,-0.3864520988,-0.964 8192912,-1.1459256461|H,2.5903566938,1.247518934,-0.3099199642|H,2.633 9650473,-1.1755863182,-0.8491936179|H,0.3975059929,2.3399870569,0.3905 71452||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=5.627e-009 |RMSF=1.355e-005|Dipole=0.0773605,0.046128,-0.2012659|PG=C01 [X(C6H10) ]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 20 15:46:51 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2861300816,-1.4845005794,-0.4464439647 H,0,0.4850625042,-2.5361936119,-0.6952631247 C,0,0.4569331147,-1.0368720027,0.8497238194 H,0,0.7825681681,-1.7419553882,1.6313149324 C,0,0.4323528851,0.3269237059,1.1534517549 H,0,0.7395608172,0.6445685455,2.1628029357 C,0,0.2364991567,1.2759369952,0.1682896725 H,0,-0.4230207981,1.079477902,-0.690847832 C,0,1.9035021491,0.8398835503,-1.0657542947 H,0,1.5441295113,1.5633252909,-1.8127159293 C,0,1.9277508298,-0.5098118903,-1.3661183126 H,0,1.587790355,-0.8599703687,-2.3521736008 H,0,-0.3864520988,-0.9648192912,-1.1459256461 H,0,2.5903566938,1.247518934,-0.3099199642 H,0,2.6339650473,-1.1755863182,-0.8491936179 H,0,0.3975059929,2.3399870569,0.390571452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.1191 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3974 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1194 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3829 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0017 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 101.6357 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 114.7436 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 99.342 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 121.24 calculate D2E/DX2 analytically ! ! A6 A(11,1,13) 88.8775 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.6429 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.1865 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 118.3942 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 118.3949 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 121.1834 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.6442 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 121.2505 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 99.3422 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 120.0015 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 88.8589 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 114.7389 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 101.6398 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 90.1781 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9411 calculate D2E/DX2 analytically ! ! A21 A(7,9,14) 90.8483 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 120.001 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 115.2727 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 120.0082 calculate D2E/DX2 analytically ! ! A25 A(1,11,9) 109.941 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 90.1835 calculate D2E/DX2 analytically ! ! A27 A(1,11,15) 90.8609 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 119.9903 calculate D2E/DX2 analytically ! ! A29 A(9,11,15) 120.004 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 115.281 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6434 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.1016 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) -109.9735 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,5) 59.7714 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,4) 155.6352 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,5) -34.6198 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,9) -175.2971 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,12) 62.5014 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,15) -52.7859 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,9) -51.844 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,12) -174.0455 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,15) 70.6673 calculate D2E/DX2 analytically ! ! D13 D(13,1,11,9) 69.6542 calculate D2E/DX2 analytically ! ! D14 D(13,1,11,12) -52.5473 calculate D2E/DX2 analytically ! ! D15 D(13,1,11,15) -167.8345 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,6) -169.869 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,7) -0.0061 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,7) 169.8634 calculate D2E/DX2 analytically ! ! D20 D(3,5,7,8) 34.6186 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,9) -59.753 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,16) -169.0881 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,8) -155.6432 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,9) 109.9852 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,16) 0.6502 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 174.0385 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 51.8276 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,14) -70.6828 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 52.5329 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -69.678 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,14) 167.8116 calculate D2E/DX2 analytically ! ! D32 D(16,7,9,10) -62.5072 calculate D2E/DX2 analytically ! ! D33 D(16,7,9,11) 175.2819 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,14) 52.7715 calculate D2E/DX2 analytically ! ! D35 D(7,9,11,1) 0.0092 calculate D2E/DX2 analytically ! ! D36 D(7,9,11,12) 102.326 calculate D2E/DX2 analytically ! ! D37 D(7,9,11,15) -103.1674 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,1) -102.3062 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) 0.0106 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,15) 154.5171 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,1) 103.1723 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) -154.5109 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,15) -0.0044 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 0.286130 -1.484501 -0.446444 2 1 0 0.485063 -2.536194 -0.695263 3 6 0 0.456933 -1.036872 0.849724 4 1 0 0.782568 -1.741955 1.631315 5 6 0 0.432353 0.326924 1.153452 6 1 0 0.739561 0.644569 2.162803 7 6 0 0.236499 1.275937 0.168290 8 1 0 -0.423021 1.079478 -0.690848 9 6 0 1.903502 0.839884 -1.065754 10 1 0 1.544130 1.563325 -1.812716 11 6 0 1.927751 -0.509812 -1.366118 12 1 0 1.587790 -0.859970 -2.352174 13 1 0 -0.386452 -0.964819 -1.145926 14 1 0 2.590357 1.247519 -0.309920 15 1 0 2.633965 -1.175586 -0.849194 16 1 0 0.397506 2.339987 0.390571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098883 0.000000 3 C 1.381881 2.153077 0.000000 4 H 2.151701 2.476346 1.101846 0.000000 5 C 2.421220 3.408514 1.397424 2.152037 0.000000 6 H 3.398044 4.283755 2.152045 2.445368 1.101846 7 C 2.828494 3.916612 2.421163 3.397986 1.381857 8 H 2.671444 3.727964 2.761633 3.847905 2.167820 9 C 2.898655 3.680643 3.046938 3.898278 2.711509 10 H 3.569104 4.379084 3.877062 4.833860 3.400425 11 C 2.119136 2.576358 2.711283 3.437183 3.047060 12 H 2.390850 2.602131 3.400335 4.158661 3.877262 13 H 1.100777 1.852526 2.167742 3.111851 2.761554 14 H 3.576595 4.347095 3.333873 3.996680 2.765128 15 H 2.402075 2.548083 2.764965 3.146644 3.333950 16 H 3.916594 4.996383 3.408450 4.283687 2.153050 6 7 8 9 10 6 H 0.000000 7 C 2.151692 0.000000 8 H 3.111923 1.100763 0.000000 9 C 3.437512 2.119412 2.368685 0.000000 10 H 4.158869 2.390998 2.315681 1.100213 0.000000 11 C 3.898420 2.898903 2.916841 1.382926 2.155113 12 H 4.834061 3.569429 3.250358 2.155006 2.482999 13 H 3.847820 2.671370 2.094656 2.916723 3.250118 14 H 3.146959 2.402111 3.042004 1.099646 1.858150 15 H 3.996730 3.576742 3.802046 2.154668 3.101250 16 H 2.476338 1.098879 1.852462 2.576668 2.602388 11 12 13 14 15 11 C 0.000000 12 H 1.100222 0.000000 13 H 2.368766 2.315958 0.000000 14 H 2.154719 3.101201 3.801939 0.000000 15 H 1.099639 1.858237 3.042268 2.482772 0.000000 16 H 3.680891 4.379401 3.727889 2.548091 4.347186 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 0.382438 -1.414509 0.512307 2 1 0 0.270022 -2.498370 0.370345 3 6 0 1.254467 -0.699760 -0.286626 4 1 0 1.842061 -1.224282 -1.057129 5 6 0 1.255778 0.697664 -0.286634 6 1 0 1.844344 1.221085 -1.057144 7 6 0 0.384994 1.413983 0.512209 8 1 0 0.090191 1.047403 1.507392 9 6 0 -1.455506 0.692605 -0.252042 10 1 0 -1.999828 1.243124 0.529694 11 6 0 -1.456579 -0.690320 -0.252091 12 1 0 -2.001963 -1.239874 0.529598 13 1 0 0.088543 -1.047253 1.507525 14 1 0 -1.299674 1.242477 -1.191498 15 1 0 -1.301667 -1.240294 -1.191631 16 1 0 0.274423 2.498011 0.370111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765236 3.8581922 2.4540700 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 142.1991976344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\ii_ts_am1_opt+freq_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654657804 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.45D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.88D-09 Max=5.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897610 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878544 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165095 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878538 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169170 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890070 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212161 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895375 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895373 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.890079 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.891998 0.000000 16 H 0.000000 0.000000 0.000000 0.897620 Mulliken charges: 1 1 C -0.169126 2 H 0.102390 3 C -0.165134 4 H 0.121456 5 C -0.165095 6 H 0.121462 7 C -0.169170 8 H 0.109930 9 C -0.212161 10 H 0.104625 11 C -0.212102 12 H 0.104627 13 H 0.109921 14 H 0.107996 15 H 0.108002 16 H 0.102380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043185 3 C -0.043678 5 C -0.043633 7 C 0.043139 9 C 0.000460 11 C 0.000527 APT charges: 1 1 C -0.032804 2 H 0.067341 3 C -0.168973 4 H 0.101526 5 C -0.168869 6 H 0.101531 7 C -0.032885 8 H 0.044900 9 C -0.129071 10 H 0.064625 11 C -0.129038 12 H 0.064632 13 H 0.044885 14 H 0.052421 15 H 0.052418 16 H 0.067323 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079421 3 C -0.067447 5 C -0.067338 7 C 0.079338 9 C -0.012026 11 C -0.011988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0003 Z= 0.1265 Tot= 0.5605 N-N= 1.421991976344D+02 E-N=-2.403660650683D+02 KE=-2.140087046474D+01 Exact polarizability: 66.768 0.007 74.363 -8.392 0.008 41.024 Approx polarizability: 55.352 0.006 63.272 -7.300 0.007 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 --- -956.2769 -2.4951 -0.0544 -0.0378 -0.0032 1.0929 Low frequencies --- 2.9091 147.2944 246.6162 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3281103 1.4048730 1.2374796 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2769 147.2943 246.6162 Red. masses -- 6.2252 1.9527 4.8561 Frc consts -- 3.3540 0.0250 0.1740 IR Inten -- 5.6174 0.2690 0.3405 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 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 3 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 4 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 5 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 6 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 7 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 9 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 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 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 16 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3831 389.6354 422.0905 Red. masses -- 2.8226 2.8256 2.0648 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4645 0.0432 2.4957 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 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 4 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 -0.01 0.35 5 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 7 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 8 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 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 -0.12 -0.12 -0.14 0.02 0.47 -0.02 -0.28 -0.02 -0.12 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 7 8 9 A A A Frequencies -- 506.0011 629.6330 685.4490 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8479 0.5521 1.2979 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 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 3 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 6 1 0.25 0.06 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 8 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 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 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4842 816.7404 876.3334 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2669 0.3657 0.3665 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 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 3 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 5 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 6 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 9 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 10 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 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 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 14 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 16 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1677 923.2230 938.4537 Red. masses -- 1.2154 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2794 29.2213 0.9482 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 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 6 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 9 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 13 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3609 992.5134 1046.3778 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6388 2.4798 1.3739 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 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 6 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 8 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 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 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 16 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5069 1100.6235 1101.1129 Red. masses -- 1.5752 1.2075 1.3593 Frc consts -- 1.0996 0.8618 0.9710 IR Inten -- 0.1024 35.1224 0.1720 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.01 0.04 -0.06 0.06 -0.03 2 1 0.21 0.11 -0.36 -0.24 0.04 -0.12 0.40 0.00 -0.01 3 6 0.01 -0.06 -0.08 0.00 -0.01 -0.03 0.02 -0.04 -0.02 4 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 5 6 -0.02 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 6 1 -0.01 -0.21 -0.02 0.01 0.04 0.00 0.00 -0.14 -0.04 7 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 8 1 0.37 -0.22 -0.02 -0.35 -0.06 -0.11 -0.22 -0.18 -0.14 9 6 -0.04 -0.01 -0.01 0.05 0.01 0.02 0.08 0.01 0.02 10 1 0.12 0.04 0.06 -0.32 -0.10 -0.16 -0.26 -0.09 -0.12 11 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.03 12 1 -0.12 0.04 -0.06 -0.29 0.08 -0.15 0.29 -0.10 0.14 13 1 -0.37 -0.22 0.02 -0.32 0.04 -0.10 0.26 -0.19 0.15 14 1 0.20 0.01 0.04 -0.37 -0.11 -0.11 -0.28 -0.03 -0.07 15 1 -0.19 0.01 -0.04 -0.33 0.10 -0.11 0.33 -0.05 0.08 16 1 -0.21 0.11 0.36 -0.29 -0.04 -0.12 -0.36 0.00 0.02 22 23 24 A A A Frequencies -- 1170.6379 1208.3381 1268.0167 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0802 0.2402 0.4089 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 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 3 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 5 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 6 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 8 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.12 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 13 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -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 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6884 1370.8741 1393.0765 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2919 1.3828 1.2608 IR Inten -- 0.0218 0.4080 0.7284 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 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 3 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 4 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 5 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 6 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 7 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 8 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 9 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 11 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 12 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 13 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 14 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 15 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 16 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6131 1484.1034 1540.6345 Red. masses -- 1.1157 1.8384 3.7962 Frc consts -- 1.2803 2.3857 5.3088 IR Inten -- 0.2961 0.9719 3.6789 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 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 3 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 4 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 5 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 6 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 7 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.03 0.01 8 1 -0.08 0.17 0.04 -0.02 0.42 0.07 -0.19 -0.02 -0.08 9 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 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 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 14 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 16 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.6924 1720.4996 3144.6372 Red. masses -- 6.6520 8.8681 1.0978 Frc consts -- 11.1896 15.4665 6.3963 IR Inten -- 3.8898 0.0621 0.0036 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 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 3 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 5 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 6 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 8 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 9 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 -0.24 0.26 0.34 11 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 12 1 0.05 -0.03 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 13 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 16 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 34 35 36 A A A Frequencies -- 3149.1671 3150.6378 3174.1798 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3909 6.3832 6.5812 IR Inten -- 3.0293 0.7846 7.6353 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 -0.04 -0.31 -0.02 -0.04 -0.27 -0.02 -0.01 -0.05 -0.01 3 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 0.18 -0.18 0.16 0.24 -0.04 0.03 0.05 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 6 1 -0.14 -0.12 0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.16 0.18 -0.52 -0.14 -0.16 0.46 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 10 1 -0.03 0.03 0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 12 1 -0.02 -0.02 0.03 0.08 0.09 -0.11 0.28 0.30 -0.40 13 1 0.16 -0.18 -0.53 0.13 -0.15 -0.45 0.00 0.00 -0.01 14 1 0.00 -0.02 0.03 -0.02 -0.08 0.12 0.05 0.22 -0.33 15 1 0.00 0.01 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 16 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5750 3183.4394 3187.1992 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4428 6.4833 6.2881 IR Inten -- 12.3530 42.2285 18.2805 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 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 3 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 5 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 6 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 8 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.03 -0.06 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 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 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 14 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 15 1 0.00 -0.01 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 16 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 40 41 42 A A A Frequencies -- 3195.9048 3197.8856 3198.5543 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3563 6.3322 IR Inten -- 2.0269 4.4302 40.8646 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 0.05 0.46 0.07 0.07 0.61 0.09 -0.04 -0.35 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 7 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 8 1 -0.07 -0.10 0.25 0.08 0.12 -0.29 0.07 0.09 -0.22 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 10 1 0.14 -0.14 -0.22 0.03 -0.03 -0.05 0.18 -0.18 -0.27 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 0.05 0.05 -0.07 -0.18 -0.18 0.27 13 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 -0.06 0.09 0.21 14 1 -0.05 -0.17 0.29 -0.01 -0.02 0.04 -0.06 -0.19 0.34 15 1 0.05 -0.17 -0.29 -0.01 0.03 0.07 0.06 -0.19 -0.34 16 1 -0.05 0.45 -0.07 0.06 -0.60 0.09 0.04 -0.39 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36866 467.76861 735.40740 X 0.99964 0.00034 -0.02693 Y -0.00034 1.00000 0.00003 Z 0.02693 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37652 3.85819 2.45407 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.4 (Joules/Mol) 88.86841 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.92 354.83 391.90 560.60 607.29 (Kelvin) 728.02 905.90 986.21 1049.56 1175.11 1260.85 1318.16 1328.31 1350.22 1416.27 1428.00 1505.50 1566.12 1583.55 1584.25 1684.28 1738.53 1824.39 1947.65 1972.38 2004.32 2007.97 2135.29 2216.63 2431.09 2475.41 4524.43 4530.94 4533.06 4566.93 4567.50 4580.25 4585.66 4598.19 4601.04 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207846D-51 -51.682258 -119.002798 Total V=0 0.287514D+14 13.458659 30.989707 Vib (Bot) 0.527443D-64 -64.277824 -148.005160 Vib (Bot) 1 0.137769D+01 0.139152 0.320408 Vib (Bot) 2 0.792660D+00 -0.100913 -0.232360 Vib (Bot) 3 0.708656D+00 -0.149564 -0.344385 Vib (Bot) 4 0.460887D+00 -0.336405 -0.774602 Vib (Bot) 5 0.415334D+00 -0.381603 -0.878672 Vib (Bot) 6 0.323074D+00 -0.490698 -1.129874 Vib (V=0) 0.729613D+01 0.863093 1.987344 Vib (V=0) 1 0.196562D+01 0.293499 0.675806 Vib (V=0) 2 0.143718D+01 0.157512 0.362684 Vib (V=0) 3 0.136729D+01 0.135861 0.312831 Vib (V=0) 4 0.118001D+01 0.071887 0.165525 Vib (V=0) 5 0.115000D+01 0.060699 0.139763 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129769 11.811729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002854 0.000016491 -0.000003046 2 1 0.000001339 -0.000000824 0.000002948 3 6 -0.000006003 -0.000064580 -0.000005511 4 1 0.000002607 0.000001123 -0.000000674 5 6 0.000006600 0.000044679 0.000004370 6 1 0.000000922 -0.000000695 -0.000000930 7 6 0.000003801 0.000011104 -0.000022507 8 1 -0.000004383 -0.000006365 0.000003140 9 6 0.000000002 0.000005608 0.000026301 10 1 -0.000004951 -0.000012552 -0.000005601 11 6 -0.000005864 0.000017390 0.000001620 12 1 -0.000001743 -0.000001209 0.000005079 13 1 0.000005749 -0.000004544 -0.000002723 14 1 0.000000956 -0.000005009 -0.000003681 15 1 0.000001162 -0.000003843 -0.000004314 16 1 0.000002659 0.000003226 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064580 RMS 0.000013548 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049950 RMS 0.000006667 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 --- -0.09594 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34581 0.34605 Eigenvalues --- 0.34658 0.34680 0.35458 0.36050 0.36505 Eigenvalues --- 0.36920 0.37147 0.37438 0.46860 0.60908 Eigenvalues --- 0.61214 0.72716 Eigenvectors required to have negative eigenvalues: R3 R10 D42 D40 R13 1 -0.57813 -0.57787 0.17505 -0.17502 0.15642 D6 D20 D23 D5 R6 1 -0.15250 0.15250 0.14058 -0.14058 -0.13470 Angle between quadratic step and forces= 68.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010110 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R2 2.61138 -0.00001 0.00000 -0.00004 -0.00004 2.61134 R3 4.00459 -0.00001 0.00000 0.00024 0.00024 4.00483 R4 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 R5 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R6 2.64075 0.00005 0.00000 0.00010 0.00010 2.64085 R7 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R8 2.61133 0.00000 0.00000 0.00001 0.00001 2.61134 R9 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R10 4.00511 -0.00001 0.00000 -0.00028 -0.00028 4.00483 R11 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 2.61335 -0.00001 0.00000 -0.00002 -0.00002 2.61333 R14 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A2 1.77388 0.00000 0.00000 0.00004 0.00004 1.77392 A3 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A4 1.73385 0.00000 0.00000 -0.00005 -0.00005 1.73379 A5 2.11604 0.00001 0.00000 0.00011 0.00011 2.11615 A6 1.55120 0.00000 0.00000 -0.00013 -0.00013 1.55107 A7 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A8 2.11510 -0.00001 0.00000 -0.00004 -0.00004 2.11507 A9 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A10 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A11 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 A12 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A13 2.11622 0.00000 0.00000 -0.00007 -0.00007 2.11615 A14 1.73385 -0.00001 0.00000 -0.00006 -0.00006 1.73379 A15 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A16 1.55088 0.00001 0.00000 0.00019 0.00019 1.55107 A17 2.00257 0.00000 0.00000 0.00007 0.00007 2.00265 A18 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A19 1.57391 0.00000 0.00000 -0.00003 -0.00003 1.57387 A20 1.91883 0.00001 0.00000 0.00001 0.00001 1.91884 A21 1.58560 0.00000 0.00000 0.00018 0.00018 1.58578 A22 2.09441 -0.00001 0.00000 -0.00017 -0.00017 2.09424 A23 2.01189 0.00001 0.00000 0.00010 0.00010 2.01199 A24 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A25 1.91883 0.00001 0.00000 0.00001 0.00001 1.91884 A26 1.57400 0.00000 0.00000 -0.00013 -0.00013 1.57387 A27 1.58582 0.00000 0.00000 -0.00004 -0.00004 1.58578 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09447 0.00000 0.00000 0.00009 0.00009 2.09455 A30 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D2 2.95138 0.00000 0.00000 -0.00012 -0.00012 2.95126 D3 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D4 1.04321 0.00000 0.00000 -0.00012 -0.00012 1.04308 D5 2.71635 0.00000 0.00000 0.00017 0.00017 2.71651 D6 -0.60423 0.00000 0.00000 0.00004 0.00004 -0.60419 D7 -3.05951 0.00000 0.00000 0.00016 0.00016 -3.05936 D8 1.09085 0.00000 0.00000 0.00019 0.00019 1.09105 D9 -0.92129 0.00000 0.00000 0.00024 0.00024 -0.92105 D10 -0.90485 -0.00001 0.00000 0.00010 0.00010 -0.90475 D11 -3.03767 0.00000 0.00000 0.00014 0.00014 -3.03753 D12 1.23338 0.00000 0.00000 0.00018 0.00018 1.23356 D13 1.21569 0.00000 0.00000 0.00019 0.00019 1.21588 D14 -0.91712 0.00000 0.00000 0.00023 0.00023 -0.91690 D15 -2.92927 0.00000 0.00000 0.00027 0.00027 -2.92900 D16 -2.96477 0.00000 0.00000 0.00011 0.00011 -2.96467 D17 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D20 0.60421 0.00000 0.00000 -0.00002 -0.00002 0.60419 D21 -1.04289 0.00000 0.00000 -0.00020 -0.00020 -1.04308 D22 -2.95114 0.00000 0.00000 -0.00011 -0.00011 -2.95126 D23 -2.71649 0.00000 0.00000 -0.00003 -0.00003 -2.71651 D24 1.91960 0.00000 0.00000 -0.00020 -0.00020 1.91940 D25 0.01135 0.00000 0.00000 -0.00012 -0.00012 0.01123 D26 3.03754 -0.00001 0.00000 -0.00002 -0.00002 3.03753 D27 0.90456 0.00000 0.00000 0.00018 0.00018 0.90475 D28 -1.23365 0.00000 0.00000 0.00009 0.00009 -1.23356 D29 0.91687 0.00000 0.00000 0.00003 0.00003 0.91690 D30 -1.21611 0.00001 0.00000 0.00023 0.00023 -1.21588 D31 2.92886 0.00000 0.00000 0.00013 0.00013 2.92900 D32 -1.09096 -0.00001 0.00000 -0.00009 -0.00009 -1.09105 D33 3.05925 0.00000 0.00000 0.00011 0.00011 3.05936 D34 0.92104 0.00000 0.00000 0.00002 0.00002 0.92105 D35 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D36 1.78593 0.00000 0.00000 -0.00031 -0.00031 1.78562 D37 -1.80061 -0.00001 0.00000 -0.00016 -0.00016 -1.80077 D38 -1.78558 0.00000 0.00000 -0.00004 -0.00004 -1.78562 D39 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D40 2.69683 0.00000 0.00000 -0.00004 -0.00004 2.69679 D41 1.80070 0.00000 0.00000 0.00008 0.00008 1.80077 D42 -2.69672 0.00000 0.00000 -0.00007 -0.00007 -2.69679 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.291588D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,11) 2.1191 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1008 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3974 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1018 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3819 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0989 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3829 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0996 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0017 -DE/DX = 0.0 ! ! A2 A(2,1,11) 101.6357 -DE/DX = 0.0 ! ! A3 A(2,1,13) 114.7436 -DE/DX = 0.0 ! ! A4 A(3,1,11) 99.342 -DE/DX = 0.0 ! ! A5 A(3,1,13) 121.24 -DE/DX = 0.0 ! ! A6 A(11,1,13) 88.8775 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6429 -DE/DX = 0.0 ! ! A8 A(1,3,5) 121.1865 -DE/DX = 0.0 ! ! A9 A(4,3,5) 118.3942 -DE/DX = 0.0 ! ! A10 A(3,5,6) 118.3949 -DE/DX = 0.0 ! ! A11 A(3,5,7) 121.1834 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.6442 -DE/DX = 0.0 ! ! A13 A(5,7,8) 121.2505 -DE/DX = 0.0 ! ! A14 A(5,7,9) 99.3422 -DE/DX = 0.0 ! ! A15 A(5,7,16) 120.0015 -DE/DX = 0.0 ! ! A16 A(8,7,9) 88.8589 -DE/DX = 0.0 ! ! A17 A(8,7,16) 114.7389 -DE/DX = 0.0 ! ! A18 A(9,7,16) 101.6398 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.1781 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9411 -DE/DX = 0.0 ! ! A21 A(7,9,14) 90.8483 -DE/DX = 0.0 ! ! A22 A(10,9,11) 120.001 -DE/DX = 0.0 ! ! A23 A(10,9,14) 115.2727 -DE/DX = 0.0 ! ! A24 A(11,9,14) 120.0082 -DE/DX = 0.0 ! ! A25 A(1,11,9) 109.941 -DE/DX = 0.0 ! ! A26 A(1,11,12) 90.1835 -DE/DX = 0.0 ! ! A27 A(1,11,15) 90.8609 -DE/DX = 0.0 ! ! A28 A(9,11,12) 119.9903 -DE/DX = 0.0 ! ! A29 A(9,11,15) 120.004 -DE/DX = 0.0 ! ! A30 A(12,11,15) 115.281 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6434 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.1016 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -109.9735 -DE/DX = 0.0 ! ! D4 D(11,1,3,5) 59.7714 -DE/DX = 0.0 ! ! D5 D(13,1,3,4) 155.6352 -DE/DX = 0.0 ! ! D6 D(13,1,3,5) -34.6198 -DE/DX = 0.0 ! ! D7 D(2,1,11,9) -175.2971 -DE/DX = 0.0 ! ! D8 D(2,1,11,12) 62.5014 -DE/DX = 0.0 ! ! D9 D(2,1,11,15) -52.7859 -DE/DX = 0.0 ! ! D10 D(3,1,11,9) -51.844 -DE/DX = 0.0 ! ! D11 D(3,1,11,12) -174.0455 -DE/DX = 0.0 ! ! D12 D(3,1,11,15) 70.6673 -DE/DX = 0.0 ! ! D13 D(13,1,11,9) 69.6542 -DE/DX = 0.0 ! ! D14 D(13,1,11,12) -52.5473 -DE/DX = 0.0 ! ! D15 D(13,1,11,15) -167.8345 -DE/DX = 0.0 ! ! D16 D(1,3,5,6) -169.869 -DE/DX = 0.0 ! ! D17 D(1,3,5,7) -0.0061 -DE/DX = 0.0 ! ! D18 D(4,3,5,6) 0.0005 -DE/DX = 0.0 ! ! D19 D(4,3,5,7) 169.8634 -DE/DX = 0.0 ! ! D20 D(3,5,7,8) 34.6186 -DE/DX = 0.0 ! ! D21 D(3,5,7,9) -59.753 -DE/DX = 0.0 ! ! D22 D(3,5,7,16) -169.0881 -DE/DX = 0.0 ! ! D23 D(6,5,7,8) -155.6432 -DE/DX = 0.0 ! ! D24 D(6,5,7,9) 109.9852 -DE/DX = 0.0 ! ! D25 D(6,5,7,16) 0.6502 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 174.0385 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 51.8276 -DE/DX = 0.0 ! ! D28 D(5,7,9,14) -70.6828 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 52.5329 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -69.678 -DE/DX = 0.0 ! ! D31 D(8,7,9,14) 167.8116 -DE/DX = 0.0 ! ! D32 D(16,7,9,10) -62.5072 -DE/DX = 0.0 ! ! D33 D(16,7,9,11) 175.2819 -DE/DX = 0.0 ! ! D34 D(16,7,9,14) 52.7715 -DE/DX = 0.0 ! ! D35 D(7,9,11,1) 0.0092 -DE/DX = 0.0 ! ! D36 D(7,9,11,12) 102.326 -DE/DX = 0.0 ! ! D37 D(7,9,11,15) -103.1674 -DE/DX = 0.0 ! ! D38 D(10,9,11,1) -102.3062 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) 0.0106 -DE/DX = 0.0 ! ! D40 D(10,9,11,15) 154.5171 -DE/DX = 0.0 ! ! D41 D(14,9,11,1) 103.1723 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) -154.5109 -DE/DX = 0.0 ! ! D43 D(14,9,11,15) -0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RAM1|ZDO|C6H10|KL1111|20-Mar-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,0.2861300816,-1.4845005794,-0.4464439647|H,0.48 50625042,-2.5361936119,-0.6952631247|C,0.4569331147,-1.0368720027,0.84 97238194|H,0.7825681681,-1.7419553882,1.6313149324|C,0.4323528851,0.32 69237059,1.1534517549|H,0.7395608172,0.6445685455,2.1628029357|C,0.236 4991567,1.2759369952,0.1682896725|H,-0.4230207981,1.079477902,-0.69084 7832|C,1.9035021491,0.8398835503,-1.0657542947|H,1.5441295113,1.563325 2909,-1.8127159293|C,1.9277508298,-0.5098118903,-1.3661183126|H,1.5877 90355,-0.8599703687,-2.3521736008|H,-0.3864520988,-0.9648192912,-1.145 9256461|H,2.5903566938,1.247518934,-0.3099199642|H,2.6339650473,-1.175 5863182,-0.8491936179|H,0.3975059929,2.3399870569,0.390571452||Version =EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=1.108e-009|RMSF=1.355e-0 05|ZeroPoint=0.1416208|Thermal=0.1477979|Dipole=0.0773605,0.046128,-0. 2012659|DipoleDeriv=0.0024069,0.0398745,-0.0381104,0.0152291,-0.053049 2,-0.0064061,-0.0304329,0.0548281,-0.0477708,0.0575515,-0.0307662,-0.0 239704,0.0332871,0.105874,0.0200272,-0.0219359,0.0245346,0.0385964,-0. 2353051,-0.1558415,-0.0076295,0.0400047,-0.1525044,0.0047017,0.0988659 ,0.0433683,-0.1191091,0.12101,0.0070594,-0.0092862,0.0088481,0.0831435 ,-0.0584437,-0.0238216,-0.0565322,0.1004257,-0.2383851,0.1408726,0.058 7507,-0.0819037,-0.1258218,-0.007459,0.0732456,-0.0439619,-0.1424002,0 .1212413,0.0000478,-0.0126467,0.0045753,0.0421525,0.0307133,-0.0264463 ,0.0282953,0.1412002,0.0035888,-0.0182121,-0.0512771,0.00043,-0.034211 1,0.0112488,-0.0317749,-0.0493597,-0.068032,0.087488,-0.0282551,-0.004 973,0.0053616,-0.0046873,0.0008003,0.0135251,-0.0522139,0.0518988,-0.1 797764,-0.0628717,0.0695654,0.0820084,-0.0910402,-0.0281926,0.0438638, 0.1239889,-0.1163967,0.0559958,-0.0458384,-0.0011563,0.0100768,0.06214 87,-0.035502,-0.0620087,-0.0321634,0.0757297,-0.1780207,0.0240736,0.08 74025,-0.0974611,-0.0612229,0.0576051,0.0078986,-0.0966469,-0.1478696, 0.0542987,0.0424635,0.0174221,0.0175936,0.0406533,0.0188194,-0.06122,0 .0130028,0.0989443,0.0866099,0.0309792,0.0087728,-0.0069079,-0.0135485 ,-0.0315947,0.0094104,0.0217436,0.0615931,0.0911073,0.0410948,-0.03530 52,0.0140607,0.0357848,0.0111425,0.0258036,0.0452078,0.0303702,0.09285 26,-0.0207605,-0.0487443,-0.0224181,0.0549331,-0.0008181,0.0191721,-0. 032532,0.0094686,0.0573477,0.0360963,-0.0088883,-0.0227942,0.111386,0. 0133811,-0.0340984,0.0084676,0.0332341|Polar=41.1795133,1.3009969,74.0 518226,-8.5301526,1.5031613,66.9234417|HyperPolar=-20.3654307,-1.89115 1,-3.9441492,-1.9981387,7.5095511,0.900799,3.2091264,-7.3650677,-3.990 0986,22.127173|PG=C01 [X(C6H10)]|NImag=1||0.22262363,-0.12853153,0.565 32476,0.23509290,0.18127019,0.64252064,-0.04509182,0.05005709,0.008344 63,0.04268048,0.05125761,-0.29225741,-0.06189369,-0.05883138,0.3321968 9,0.00921793,-0.05591159,-0.05090409,-0.00746643,0.07290467,0.06567687 ,-0.07240840,-0.01312990,-0.05532562,0.00399281,0.00137253,0.00345650, 0.18896062,-0.06112243,-0.13631347,-0.04560518,-0.00035833,-0.01457116 ,-0.03462112,-0.05434893,0.75478061,-0.11597300,-0.16312104,-0.3911630 2,-0.00045865,-0.01263761,-0.01470567,0.12329055,0.04376498,0.74139529 ,0.00701963,0.00336291,-0.01420939,-0.00187887,-0.00079337,0.00082132, -0.06445108,0.05698464,-0.05122053,0.05118681,-0.00091144,0.00680085,- 0.00313395,-0.00054467,0.00018358,-0.00026983,0.05190740,-0.14712887,0 .12329847,-0.06109527,0.18013654,-0.01469015,0.01461168,-0.03465067,0. 00040180,-0.00006618,-0.00054472,-0.05468255,0.12222515,-0.17584983,0. 06992378,-0.13680446,0.20756602,0.00126064,-0.00872476,0.01027762,0.00 540209,0.00188718,-0.00255304,-0.06970559,-0.00656273,-0.01378613,0.00 460713,0.01058633,-0.00007764,0.18782062,0.05271152,-0.02118017,-0.146 78684,-0.00120189,-0.00027997,0.00010977,0.02188122,-0.36408337,0.0045 9412,-0.00023126,-0.03603471,0.00363200,-0.02344101,0.78509848,-0.0145 6744,-0.05405645,0.00010838,-0.00037756,-0.00099007,-0.00362419,-0.005 15388,-0.12319558,-0.11194303,-0.00236795,0.02008691,0.00458839,0.1314 0213,-0.01842508,0.71224998,0.00630447,0.00076973,-0.00458698,-0.00019 475,-0.00006207,-0.00001538,0.00490126,0.00216854,-0.00083895,-0.00142 944,-0.00009569,0.00055732,-0.06156552,-0.02948068,-0.06663437,0.04815 348,0.00048222,-0.00360530,0.00011521,0.00014909,-0.00005222,-0.000791 58,-0.00847094,-0.01985656,-0.03154362,-0.00017134,-0.00071273,-0.0004 0721,-0.02340805,-0.05978880,-0.07058646,0.02397956,0.08164592,-0.0019 5298,-0.00079995,0.00184359,0.00007007,-0.00000334,-0.00007469,-0.0039 1886,-0.01510212,-0.01188344,0.00053372,-0.00003607,0.00027959,-0.0676 4831,-0.06959416,-0.26607750,0.08456276,0.08016843,0.30909237,-0.03175 473,-0.01255637,0.04760322,0.00074626,0.00035733,-0.00036629,0.0026587 2,-0.03898788,-0.03640478,0.00628554,0.00072446,-0.00188403,-0.0763950 2,0.11007260,-0.08521177,0.00688075,0.00700251,-0.01272646,0.21793682, -0.00978162,-0.00914225,0.02258825,-0.00019149,-0.00005843,0.00033023, 0.00679945,-0.09572817,0.00852836,0.00157500,-0.00281965,-0.00147258,0 .04001855,-0.25745590,0.22097151,0.00306277,0.00409264,0.00296620,0.00 064079,0.71913035,0.04837298,0.01487672,-0.08503540,-0.00165066,-0.000 74202,0.00085947,0.00895312,0.10252081,0.07325581,-0.00435901,-0.00247 995,0.00107767,-0.04668270,0.10524125,-0.26610466,-0.01471113,0.020684 81,-0.03180836,0.27012387,-0.13644869,0.49356552,0.00617909,0.00228182 ,-0.00989512,-0.00011248,-0.00003735,0.00009751,-0.00089675,0.01016300 ,0.00852850,-0.00046397,-0.00008797,0.00010617,0.00062477,-0.01398645, -0.00442592,0.00361568,0.00007862,-0.00058492,-0.12281343,-0.02609852, -0.15111369,0.14783914,0.00027996,-0.00241113,0.00257496,-0.00006125,0 .00011253,-0.00003612,0.00035740,-0.00242332,-0.00146978,-0.00029185,0 .00007555,0.00003773,0.01156891,0.00686308,0.01930075,-0.00075496,-0.0 0168481,0.00170018,-0.03115771,-0.04874059,-0.03652374,0.03264545,0.05 950555,-0.00296589,-0.00112474,0.00620291,-0.00008177,0.00009234,-0.00 001557,0.00063645,-0.00582791,-0.00555809,0.00041221,-0.00003441,-0.00 013901,-0.01823095,0.01463926,-0.03094646,-0.00266304,0.00161119,-0.00 047071,-0.13228765,-0.04130170,-0.19175042,0.15161189,0.03869353,0.233 59019,0.03656659,0.00817601,-0.05863079,-0.00224905,-0.00091214,0.0010 9287,0.00451613,0.05170850,0.04575285,-0.00262450,-0.00051446,0.000642 94,0.00360986,-0.07735708,0.03593027,-0.00332197,0.00003982,0.00067604 ,0.04072130,0.01218542,-0.08144547,-0.02721425,0.00353639,0.00855952,0 .23890120,-0.05807005,-0.02803435,0.08135875,0.00159902,0.00061077,-0. 00081529,-0.00815974,-0.06500845,-0.05470784,0.00331405,0.00080078,-0. 00097969,-0.01040807,0.08333498,-0.02785205,0.00396667,-0.00018852,-0. 00079926,-0.06066952,-0.02860663,0.08779266,0.01251950,-0.00080789,-0. 00563797,0.06695586,0.73747397,-0.03806360,-0.01216044,0.05877622,0.00 186634,0.00069324,-0.00091770,-0.00190962,-0.04834271,-0.04631458,0.00 243941,0.00035899,-0.00048592,0.00034308,0.07535310,-0.03663650,0.0030 4555,0.00004065,-0.00084997,-0.05231918,-0.01313994,0.06827698,0.01183 645,-0.00171919,-0.00382331,0.24831350,-0.01528660,0.39346550,-0.00535 300,-0.00208070,0.00812818,0.00023630,0.00011714,-0.00012932,-0.000885 50,-0.00711975,-0.00533940,0.00032731,0.00013852,-0.00017085,-0.001471 06,0.00880976,-0.00302101,0.00051526,-0.00000858,-0.00009571,-0.009890 27,-0.00360931,0.01843671,-0.00072776,-0.00063455,0.00081457,-0.056287 40,0.04610526,-0.07227079,0.06821966,0.00020884,-0.00045510,-0.0001575 2,-0.00012735,-0.00002853,0.00004215,0.00002990,0.00006758,-0.00024278 ,0.00001949,-0.00004143,0.00003624,-0.00005240,0.00003485,0.00009036,- 0.00000687,0.00000619,-0.00000226,-0.00116000,0.00060489,0.00226302,-0 .00042825,0.00011606,0.00016675,0.05741707,-0.15449818,0.12033864,-0.0 6750864,0.18629080,0.00350916,0.00119079,-0.00553811,-0.00016111,-0.00 003137,0.00008079,0.00059256,0.00505764,0.00402230,-0.00028166,-0.0000 6628,0.00005105,0.00110469,-0.00664922,0.00220685,-0.00037503,-0.00001 710,0.00003359,0.01126441,0.00344478,-0.01746151,0.00045639,0.00042769 ,-0.00005621,-0.07409197,0.13266762,-0.15823887,0.07428480,-0.13833915 ,0.18554151,0.03805142,0.02432104,-0.07499280,-0.00209000,-0.00288449, 0.00129608,0.00098417,0.05227879,0.06279841,-0.00315563,-0.00041157,0. 00054349,0.00623240,-0.06274152,0.01860418,-0.00250080,0.00009583,0.00 073421,0.03406881,0.01821035,-0.05290905,-0.00753684,0.00154464,0.0040 6080,-0.10609010,0.07506304,0.03481506,0.00969728,0.01270988,-0.003546 68,0.24779123,0.07873802,0.02100845,-0.11364790,-0.00886717,-0.0061929 9,0.00407554,0.00594336,0.08208130,0.08476280,-0.00498098,-0.00078131, 0.00089931,0.01165972,-0.10309749,0.02969241,-0.00414115,0.00019522,0. 00135641,0.07015967,0.01716382,-0.10358013,-0.01217427,0.00182216,0.00 631062,-0.07212275,-0.41135356,-0.01766368,0.01587673,-0.03521068,-0.0 0685444,-0.18133672,0.65188864,-0.02116550,-0.01120634,0.02143381,0.00 080026,0.00142800,-0.00003235,0.00570026,-0.02013239,-0.03278734,0.001 05132,0.00011081,-0.00042736,0.00107940,0.02218211,-0.00993310,0.00078 185,0.00005190,-0.00000378,-0.00939325,-0.00892849,0.01609236,0.002347 01,-0.00054903,-0.00126943,0.00393899,-0.12293242,-0.10957200,-0.00270 217,0.01936796,0.00626720,0.18982112,0.14717022,0.47006110,-0.00982337 ,-0.00490710,0.01808164,-0.00013746,-0.00014139,0.00010142,-0.00118635 ,-0.00670405,-0.00644459,0.00051097,0.00006582,-0.00007907,-0.00116197 ,0.00862936,-0.00181903,0.00032900,-0.00004064,-0.00020853,-0.00532302 ,-0.00171956,0.00816015,0.00099918,-0.00014129,-0.00049479,0.01057995, -0.01203936,-0.00792361,-0.00223539,0.00000839,0.00179538,-0.05388987, -0.01028419,-0.08088661,0.06478332,-0.00409369,-0.00074888,0.00629886, -0.00022606,-0.00028929,0.00030551,-0.00037408,-0.00233791,-0.00233055 ,0.00018283,0.00001163,-0.00001320,-0.00040511,0.00291521,-0.00047485, 0.00011497,-0.00003419,-0.00008354,-0.00184389,-0.00108972,0.00256406, 0.00026572,-0.00001333,-0.00015351,-0.00860335,-0.02369863,-0.03341734 ,-0.00083966,-0.00023623,0.00026301,-0.01985706,-0.05902392,-0.0763555 6,0.02842355,0.08185212,0.01058945,0.00485210,-0.01619166,0.00008878,0 .00031248,-0.00018293,0.00082142,0.00461566,0.00429573,-0.00033318,-0. 00000800,0.00003297,0.00069924,-0.00562420,0.00145123,-0.00026183,0.00 001599,0.00004236,0.00305159,0.00104081,-0.00493474,-0.00060670,0.0001 1549,0.00035036,-0.00823732,-0.00721424,-0.00613381,0.00161180,-0.0000 6224,-0.00051910,-0.08691487,-0.08882561,-0.25608672,0.09104700,0.0922 5147,0.29340970,-0.12691835,0.08635079,-0.12824131,-0.00104488,0.00915 773,-0.00541683,0.00037966,0.01405920,0.00215874,0.00356060,0.00031677 ,-0.00046682,-0.00047056,-0.01267751,0.00337186,-0.00047197,0.00001624 ,0.00012885,0.00615482,0.00236499,-0.00971047,-0.00102178,-0.00041747, 0.00043265,-0.00783459,0.00967158,0.00715124,0.00099307,0.00004940,-0. 00064715,-0.02648160,-0.01715457,0.00514883,-0.00075140,0.00015835,0.0 0059783,0.15236253,0.08298556,-0.09855266,0.07372383,0.01903684,-0.019 10345,0.01463377,-0.00318727,0.01348420,0.00138726,0.00195382,-0.00012 066,-0.00157365,-0.00042209,-0.00624514,0.00147178,0.00007160,0.000041 82,0.00005041,0.00126776,-0.00018778,-0.00595074,0.00024843,-0.0026923 3,0.00033479,-0.00352917,0.00370327,0.00299485,0.00037246,0.00005086,- 0.00028173,-0.00760852,-0.00499708,0.00167861,0.00019547,0.00032655,-0 .00023307,-0.09210631,0.11421591,-0.10923147,0.07918285,-0.13781860,-0 .00124967,0.00112150,0.00418647,-0.02133074,0.00537430,-0.03732839,-0. 00199690,-0.00154965,-0.00198138,0.00024146,0.00563320,-0.00216229,0.0 0048987,0.00013461,-0.00009683,-0.00272099,-0.00200159,0.00399950,0.00 061346,-0.00146650,-0.00023230,0.00312195,-0.00390706,-0.00284787,-0.0 0038281,-0.00000600,0.00029158,0.00586473,0.00555262,-0.00036823,0.001 00094,0.00004162,-0.00024049,0.12632707,-0.08805270,0.17434584,-0.0051 9125,-0.00206438,0.00777986,0.00019452,0.00004085,-0.00008836,-0.00043 924,-0.00660911,-0.00599171,0.00031127,0.00005013,-0.00003128,-0.00210 549,0.00897683,-0.00270629,0.00038794,0.00002048,-0.00009753,-0.022290 18,-0.00206557,0.01254573,0.00072568,-0.00007665,-0.00031338,-0.133273 48,-0.07637069,-0.13341445,-0.00567939,-0.00096266,-0.01281339,0.00709 916,0.00585264,-0.00619560,0.00267744,0.00107130,-0.00098499,0.0009446 8,0.00041054,-0.00045370,0.15885250,0.00006044,-0.00047520,-0.00030510 ,-0.00010813,-0.00003046,0.00004147,0.00021905,0.00018752,-0.00012547, -0.00002697,-0.00003760,0.00003601,-0.00034314,-0.00002367,0.00032959, 0.00000240,0.00002087,-0.00002769,-0.00072437,0.00105073,-0.00009750,- 0.00003082,-0.00006995,-0.00002440,-0.06218397,-0.07486748,-0.06603289 ,0.00936179,0.00599243,0.01110897,-0.01897821,-0.02250906,-0.02643942, 0.00020963,-0.00301200,-0.00023795,0.00002982,-0.00000134,-0.00000705, 0.07215567,0.09415649,0.00377195,0.00144480,-0.00554342,-0.00018080,-0 .00009104,0.00009445,0.00038923,0.00442238,0.00363126,-0.00014935,-0.0 0007675,0.00011167,0.00176141,-0.00565120,0.00198964,-0.00027853,-0.00 001239,0.00014696,0.00926578,0.00139864,-0.00576375,-0.00033576,0.0000 3522,0.00002027,-0.12643536,-0.06066614,-0.16247240,-0.01729624,-0.002 25175,-0.01723257,-0.01064604,-0.02006701,-0.00337171,-0.00219385,-0.0 0094345,0.00134292,-0.00065196,-0.00020707,0.00027149,0.14096375,0.082 13111,0.18753185,-0.02219893,-0.00423032,0.01199489,-0.00033353,-0.000 34145,-0.00007698,-0.00181678,-0.00701287,-0.00622728,0.00038557,0.000 03544,-0.00009417,-0.00069850,0.00845398,-0.00261858,0.00030996,-0.000 02066,-0.00004443,-0.00516274,-0.00157950,0.00782833,0.00095019,-0.000 14615,-0.00057502,0.00646957,-0.00121714,-0.00848796,0.00269031,-0.000 36134,-0.00127733,-0.13998262,0.12516275,-0.09132845,-0.00560381,0.005 83379,-0.01107850,0.00071492,0.00022858,-0.00024484,-0.00185144,-0.000 09243,0.00185999,0.16593841,-0.00406889,0.00006798,0.00333590,-0.00047 898,-0.00020082,0.00003397,-0.00042410,-0.00195949,-0.00227811,0.00012 853,0.00003336,-0.00003031,-0.00046823,0.00273402,-0.00051670,0.000100 04,-0.00002404,-0.00010151,-0.00181646,-0.00106007,0.00271262,0.000284 29,-0.00003096,-0.00015407,0.02310805,-0.03623032,0.01061212,0.0009368 9,-0.00266927,-0.00168612,0.10931747,-0.13121334,0.07464483,-0.0015120 5,0.00537841,-0.00098654,0.00019611,-0.00003596,-0.00001527,-0.0007652 1,-0.00023207,0.00054528,-0.12472046,0.16546332,0.00851296,0.00171737, -0.00487677,-0.00004949,-0.00010387,0.00008527,0.00156414,0.00392162,0 .00363618,-0.00024986,-0.00005169,0.00013707,0.00041382,-0.00489418,0. 00134230,-0.00012241,0.00000763,0.00009907,0.00336077,0.00081115,-0.00 498122,-0.00059994,0.00004190,0.00029553,-0.00176966,0.00428004,0.0109 7027,-0.00202941,-0.00101559,0.00098816,-0.09084330,0.06941280,-0.0994 2566,-0.01997399,0.01213404,-0.01669038,-0.00028229,-0.00007591,-0.000 00432,0.00172363,-0.00019908,-0.00081861,0.10046320,-0.08601610,0.1091 5415,0.00073307,0.00090551,-0.00141927,-0.00011938,-0.00018653,0.00002 910,0.00539636,0.00146296,0.00015393,-0.00019132,-0.00016402,0.0000012 7,0.00401619,0.00158345,-0.00040636,-0.00191329,0.00025594,0.00057236, -0.04182487,-0.03981234,-0.01183716,-0.00014611,-0.01625068,-0.0089149 8,-0.00246871,0.00773838,0.00457752,-0.00014922,0.00016468,0.00018677, -0.00219654,-0.00232953,0.00100207,0.00023298,0.00019233,-0.00008989,- 0.00011478,0.00008190,-0.00004791,-0.00036276,0.00044948,0.00015623,0. 00018938,0.00018257,-0.00011786,0.03891922,-0.00014326,-0.00002613,0.0 0026446,0.00015406,-0.00003863,-0.00003126,-0.00041603,-0.00119074,0.0 0211912,0.00006972,-0.00036503,-0.00013067,-0.00148412,-0.03279256,0.0 0415526,0.00030509,-0.00005512,0.00030808,-0.04131060,-0.29715335,-0.0 5283272,-0.00564303,-0.00962056,-0.00759021,0.00209562,-0.00263007,-0. 00262874,0.00008287,-0.00002417,-0.00023511,0.00027759,0.00022009,-0.0 0009086,-0.00004292,0.00000014,-0.00001222,-0.00001519,0.00011362,-0.0 0003465,0.00033579,-0.00014911,-0.00001085,0.00000775,-0.00002072,0.00 003006,0.04572645,0.34373286,-0.00045658,-0.00076575,0.00083536,0.0001 0428,0.00000700,0.00001879,-0.00308373,0.00092327,-0.00270410,-0.00001 367,0.00065577,0.00023489,0.00165546,0.02624106,0.00349127,0.00105055, 0.00052800,-0.00027186,-0.01135516,-0.05878675,-0.04928801,-0.00803539 ,-0.02116337,-0.00619741,0.00258121,-0.00529999,-0.00319628,0.00016194 ,-0.00022813,-0.00043647,0.00131440,0.00140566,-0.00057728,-0.00016230 ,-0.00008634,0.00005487,0.00009965,0.00009960,-0.00001359,0.00007773,- 0.00015053,0.00006212,-0.00009285,-0.00010011,0.00008919,0.01615445,0. 05672043,0.05789865||0.00000285,-0.00001649,0.00000305,-0.00000134,0.0 0000082,-0.00000295,0.00000600,0.00006458,0.00000551,-0.00000261,-0.00 000112,0.00000067,-0.00000660,-0.00004468,-0.00000437,-0.00000092,0.00 000070,0.00000093,-0.00000380,-0.00001110,0.00002251,0.00000438,0.0000 0636,-0.00000314,0.,-0.00000561,-0.00002630,0.00000495,0.00001255,0.00 000560,0.00000586,-0.00001739,-0.00000162,0.00000174,0.00000121,-0.000 00508,-0.00000575,0.00000454,0.00000272,-0.00000096,0.00000501,0.00000 368,-0.00000116,0.00000384,0.00000431,-0.00000266,-0.00000323,-0.00000 553|||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS 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 Fri Mar 20 15:46:56 2015.