Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 21-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reacti on\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 4.62066 -0.22843 0.12931 H 4.25552 0.27233 -0.74294 H 4.70678 -1.29493 0.13726 C 4.97403 0.48809 1.22397 H 5.33916 -0.01267 2.09622 C 4.85008 2.02305 1.21252 H 5.12909 2.58879 2.07682 C 4.38762 2.65729 0.10779 H 4.10862 2.09156 -0.7565 H 4.3015 3.72379 0.09983 C 5.51392 0.52936 -1.42964 H 5.89887 0.03153 -0.56427 H 5.28647 -0.03101 -2.31234 C 5.31442 1.86962 -1.4077 H 4.92946 2.36745 -2.27308 H 5.54186 2.42999 -0.52501 Add virtual bond connecting atoms C11 and H2 Dist= 2.75D+00. Add virtual bond connecting atoms H12 and C1 Dist= 2.79D+00. Add virtual bond connecting atoms C14 and H9 Dist= 2.62D+00. Add virtual bond connecting atoms H16 and C8 Dist= 2.52D+00. Add virtual bond connecting atoms H16 and H9 Dist= 2.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.4773 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4564 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,16) 1.3358 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4907 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 80.2228 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 96.2716 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 93.4728 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 99.9104 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.0 calculate D2E/DX2 analytically ! ! A16 A(6,8,16) 90.6685 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! A18 A(10,8,16) 103.6291 calculate D2E/DX2 analytically ! ! A19 A(8,9,14) 103.7059 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 81.2232 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 96.4814 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 92.2756 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.0 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 98.6435 calculate D2E/DX2 analytically ! ! A27 A(9,14,11) 107.0715 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 89.5702 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 120.0 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 120.0 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! A32 A(8,16,14) 107.2319 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -91.5991 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 88.4009 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 0.0348 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,5) -99.2888 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,6) 80.7112 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) -0.0471 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,11) 119.3912 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,11) -119.9047 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -0.0478 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 119.4005 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) -120.0603 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,16) -73.8088 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -180.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,16) 106.1912 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) -82.6729 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,14) 97.3271 calculate D2E/DX2 analytically ! ! D28 D(6,8,16,14) 121.3211 calculate D2E/DX2 analytically ! ! D29 D(10,8,16,14) -117.5242 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 117.4439 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,15) -121.1731 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,1) 0.0345 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,1) -92.4155 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,1) 87.5845 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,9) 0.8622 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,15) -98.8234 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,16) 81.1766 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,9) -80.3144 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,9) 99.6856 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -180.0 calculate D2E/DX2 analytically ! ! D44 D(11,14,16,8) -100.8032 calculate D2E/DX2 analytically ! ! D45 D(15,14,16,8) 79.1968 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.620656 -0.228432 0.129309 2 1 0 4.255525 0.272333 -0.742937 3 1 0 4.706779 -1.294931 0.137263 4 6 0 4.974032 0.488092 1.223971 5 1 0 5.339163 -0.012673 2.096217 6 6 0 4.850079 2.023053 1.212523 7 1 0 5.129087 2.588786 2.076815 8 6 0 4.387625 2.657294 0.107787 9 1 0 4.108617 2.091561 -0.756505 10 1 0 4.301502 3.723793 0.099833 11 6 0 5.513917 0.529360 -1.429644 12 1 0 5.898874 0.031530 -0.564270 13 1 0 5.286473 -0.031010 -2.312341 14 6 0 5.314418 1.869616 -1.407704 15 1 0 4.929461 2.367447 -2.273078 16 1 0 5.541862 2.429987 -0.525007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 11 C 1.950000 1.456427 2.536673 2.708294 3.571560 12 H 1.477320 1.670480 1.916439 2.064362 2.719085 13 H 2.538493 1.902078 2.816754 3.587840 4.408912 14 C 2.691751 2.028419 3.573585 2.991686 3.977573 15 H 3.550410 2.680489 4.390028 3.970304 4.992351 16 H 2.888589 2.521433 3.874401 2.674380 3.588662 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 11 C 3.106903 4.084677 2.856629 2.206457 3.743481 12 H 2.867600 3.755990 3.103252 2.736001 4.077430 13 H 4.102961 5.113981 3.727188 2.883276 4.570262 14 C 2.665473 3.562784 1.943218 1.388264 2.595503 15 H 3.503474 4.360094 2.458885 1.746394 2.804410 16 H 1.913941 2.639144 1.335800 1.490744 1.898118 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.355200 2.105120 2.105120 0.000000 15 H 2.105120 3.052261 2.425200 1.070000 0.000000 16 H 2.105120 2.425200 3.052261 1.070000 1.853294 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 0.452200 1.364073 0.432855 2 1 0 0.900846 0.496384 0.869585 3 1 0 0.968522 2.301034 0.453224 4 6 0 -0.769972 1.276336 -0.146080 5 1 0 -1.218617 2.144025 -0.582810 6 6 0 -1.513089 -0.072187 -0.175396 7 1 0 -2.478057 -0.141460 -0.632494 8 6 0 -0.944861 -1.171152 0.377741 9 1 0 0.020106 -1.101880 0.834840 10 1 0 -1.461183 -2.108113 0.357372 11 6 0 1.591382 -0.041561 -0.294440 12 1 0 1.150746 0.820546 -0.749975 13 1 0 2.578722 0.014918 0.114056 14 6 0 0.898957 -1.204990 -0.234864 15 1 0 1.339593 -2.067097 0.220670 16 1 0 -0.088383 -1.261470 -0.643361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6848920 4.2325363 2.4329012 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 146.4619984735 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) = 0.390086254754 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0180 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=1.59D-02 Max=7.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.80D-03 Max=2.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.81D-04 Max=6.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.53D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.42D-05 Max=1.76D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.58D-06 Max=1.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.87D-07 Max=5.22D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.51D-07 Max=1.28D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.06D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.86D-09 Max=2.92D-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 -- -1.48360 -1.20329 -1.17099 -0.87072 -0.85533 Alpha occ. eigenvalues -- -0.66738 -0.63741 -0.60614 -0.56805 -0.53105 Alpha occ. eigenvalues -- -0.51652 -0.47884 -0.45538 -0.45507 -0.40043 Alpha occ. eigenvalues -- -0.30993 -0.30418 Alpha virt. eigenvalues -- 0.02296 0.03573 0.08561 0.14038 0.14168 Alpha virt. eigenvalues -- 0.14737 0.14934 0.16434 0.17138 0.18055 Alpha virt. eigenvalues -- 0.18361 0.19612 0.19679 0.20163 0.20221 Alpha virt. eigenvalues -- 0.20821 0.21832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843391 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199582 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870066 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212051 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868859 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.192480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846465 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875292 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262658 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838900 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.884551 0.000000 0.000000 0.000000 14 C 0.000000 4.305847 0.000000 0.000000 15 H 0.000000 0.000000 0.884101 0.000000 16 H 0.000000 0.000000 0.000000 0.824333 Mulliken charges: 1 1 C -0.210459 2 H 0.156609 3 H 0.119035 4 C -0.199582 5 H 0.129934 6 C -0.212051 7 H 0.131141 8 C -0.192480 9 H 0.153535 10 H 0.124708 11 C -0.262658 12 H 0.161100 13 H 0.115449 14 C -0.305847 15 H 0.115899 16 H 0.175667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065185 4 C -0.069647 6 C -0.080910 8 C 0.085763 11 C 0.013890 14 C -0.014281 APT charges: 1 1 C -0.210459 2 H 0.156609 3 H 0.119035 4 C -0.199582 5 H 0.129934 6 C -0.212051 7 H 0.131141 8 C -0.192480 9 H 0.153535 10 H 0.124708 11 C -0.262658 12 H 0.161100 13 H 0.115449 14 C -0.305847 15 H 0.115899 16 H 0.175667 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065185 4 C -0.069647 6 C -0.080910 8 C 0.085763 11 C 0.013890 14 C -0.014281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5117 Y= -0.3502 Z= 0.3200 Tot= 0.6977 N-N= 1.464619984735D+02 E-N=-2.475032049153D+02 KE=-2.161203635629D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.728 2.268 59.676 7.259 -5.061 16.497 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 -0.046636698 -0.021516371 0.103705430 2 1 -0.091623898 -0.014314067 -0.000789975 3 1 -0.004168820 -0.025216194 -0.001212816 4 6 -0.026610108 0.081818611 0.003774194 5 1 0.007459579 -0.000530412 0.017635556 6 6 -0.014441137 -0.086760522 0.015974720 7 1 0.007259611 0.002102730 0.017578505 8 6 -0.065812104 0.027157444 0.118083940 9 1 -0.111586856 -0.004156313 -0.000542208 10 1 -0.007219732 0.024695836 -0.003267263 11 6 0.061655434 0.049456984 -0.083093195 12 1 0.087681856 -0.015407506 -0.011422015 13 1 -0.000304872 -0.015495303 -0.020626738 14 6 0.089934550 -0.045588655 -0.110943502 15 1 -0.000414000 0.015468173 -0.026278168 16 1 0.114827196 0.028285565 -0.018576465 ------------------------------------------------------------------- Cartesian Forces: Max 0.118083940 RMS 0.052152043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113038145 RMS 0.028478212 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00505 0.00852 0.01527 0.01616 0.01771 Eigenvalues --- 0.01883 0.02211 0.02313 0.02554 0.02878 Eigenvalues --- 0.02978 0.03242 0.04241 0.04618 0.05469 Eigenvalues --- 0.05642 0.06317 0.07100 0.07808 0.08072 Eigenvalues --- 0.08277 0.09267 0.09822 0.10048 0.11212 Eigenvalues --- 0.11714 0.12649 0.16137 0.26304 0.27876 Eigenvalues --- 0.29881 0.34860 0.37650 0.40841 0.40926 Eigenvalues --- 0.41492 0.41782 0.42129 0.42574 0.67168 Eigenvalues --- 0.69744 0.78668 Eigenvectors required to have negative eigenvalues: R14 D37 D45 A32 D29 1 0.33831 0.30182 0.29027 -0.24882 -0.24286 D43 D28 A19 D5 D38 1 0.22507 -0.20320 -0.19846 -0.18929 -0.18503 RFO step: Lambda0=3.303194511D-02 Lambda=-1.91878297D-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)= 0.02956452 RMS(Int)= 0.00194888 Iteration 2 RMS(Cart)= 0.00147647 RMS(Int)= 0.00084549 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00084547 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.05884 0.00000 0.02116 0.02116 2.04316 R2 2.02201 0.02479 0.00000 0.01083 0.01083 2.03284 R3 2.56096 0.02778 0.00000 0.00967 0.00858 2.56953 R4 2.79173 0.10560 0.00000 0.08520 0.08458 2.87631 R5 2.75225 0.09667 0.00000 0.08111 0.08141 2.83366 R6 2.02201 0.01717 0.00000 0.01153 0.01153 2.03354 R7 2.91018 -0.06082 0.00000 -0.06790 -0.06871 2.84147 R8 2.02201 0.01720 0.00000 0.01144 0.01144 2.03344 R9 2.56096 0.03120 0.00000 0.00952 0.00977 2.57073 R10 2.02201 0.05773 0.00000 0.02367 0.02418 2.04618 R11 2.02201 0.02522 0.00000 0.01423 0.01423 2.03624 R12 2.52430 0.11304 0.00000 0.09568 0.09702 2.62131 R13 2.62344 0.09020 0.00000 0.05151 0.05225 2.67569 R14 2.81710 0.05390 0.00000 0.17505 0.17300 2.99010 R15 2.02201 0.06292 0.00000 0.01827 0.01803 2.04003 R16 2.02201 0.02520 0.00000 0.01245 0.01245 2.03446 R17 2.56096 0.02025 0.00000 0.00695 0.00778 2.56874 R18 2.02201 0.02860 0.00000 0.01693 0.01693 2.03894 R19 2.02201 0.05625 0.00000 0.01680 0.01846 2.04046 A1 2.09440 -0.00578 0.00000 -0.00002 -0.00035 2.09405 A2 2.09440 0.00437 0.00000 -0.00009 -0.00092 2.09347 A3 1.40015 -0.01382 0.00000 0.03767 0.03788 1.43803 A4 2.09440 0.00141 0.00000 0.00011 -0.00002 2.09437 A5 1.68026 0.00016 0.00000 -0.00387 -0.00367 1.67658 A6 1.63141 0.02283 0.00000 0.01388 0.01296 1.64437 A7 1.74377 0.01594 0.00000 -0.03911 -0.03952 1.70425 A8 2.09440 -0.00200 0.00000 -0.00861 -0.00813 2.08627 A9 2.09440 0.02110 0.00000 0.01446 0.01330 2.10770 A10 2.09440 -0.01910 0.00000 -0.00585 -0.00535 2.08904 A11 2.09440 -0.01576 0.00000 -0.00537 -0.00564 2.08875 A12 2.09440 0.01466 0.00000 0.01635 0.01667 2.11107 A13 2.09440 0.00110 0.00000 -0.01097 -0.01122 2.08317 A14 2.09440 0.00196 0.00000 0.02244 0.02193 2.11633 A15 2.09440 0.00457 0.00000 -0.00977 -0.01052 2.08387 A16 1.58246 0.03046 0.00000 0.05708 0.05921 1.64168 A17 2.09440 -0.00652 0.00000 -0.01267 -0.01282 2.08157 A18 1.80867 0.00116 0.00000 -0.05900 -0.05918 1.74949 A19 1.81001 0.03315 0.00000 -0.04845 -0.04979 1.76022 A20 1.41761 -0.01169 0.00000 0.04062 0.04054 1.45815 A21 1.68392 0.00257 0.00000 -0.02215 -0.02224 1.66167 A22 1.61051 0.00514 0.00000 0.00822 0.00860 1.61911 A23 2.09440 0.00019 0.00000 -0.00042 -0.00063 2.09377 A24 2.09440 -0.01362 0.00000 0.00577 0.00617 2.10057 A25 2.09440 0.01344 0.00000 -0.00535 -0.00594 2.08846 A26 1.72165 0.00957 0.00000 -0.03915 -0.03900 1.68265 A27 1.86875 -0.00082 0.00000 0.01205 0.01136 1.88011 A28 1.56330 0.00902 0.00000 -0.00656 -0.00547 1.55782 A29 2.09440 0.01353 0.00000 -0.01293 -0.01476 2.07963 A30 2.09440 -0.01197 0.00000 0.03422 0.03601 2.13041 A31 2.09440 -0.00156 0.00000 -0.02129 -0.02492 2.06948 A32 1.87155 0.01937 0.00000 -0.07644 -0.07705 1.79450 D1 -1.59871 0.00209 0.00000 -0.02645 -0.02681 -1.62552 D2 1.54289 0.01309 0.00000 0.02881 0.02779 1.57067 D3 0.00061 -0.00475 0.00000 -0.00939 -0.00937 -0.00877 D4 3.14159 -0.00432 0.00000 -0.05507 -0.05454 3.08706 D5 0.00000 -0.00643 0.00000 -0.07506 -0.07483 -0.07483 D6 0.00000 0.00669 0.00000 0.00019 0.00007 0.00007 D7 3.14159 0.00458 0.00000 -0.01980 -0.02022 3.12137 D8 -1.73292 -0.00730 0.00000 -0.00357 -0.00337 -1.73629 D9 1.40868 -0.00941 0.00000 -0.02356 -0.02366 1.38501 D10 -0.00082 0.00644 0.00000 0.01272 0.01297 0.01215 D11 2.08377 0.00015 0.00000 0.01431 0.01446 2.09823 D12 -2.09273 0.00534 0.00000 0.01617 0.01607 -2.07666 D13 -0.00084 0.00653 0.00000 0.01291 0.01317 0.01233 D14 2.08393 0.00592 0.00000 0.01674 0.01636 2.10029 D15 -2.09545 0.02062 0.00000 0.01010 0.00913 -2.08632 D16 3.14159 0.00115 0.00000 0.02916 0.02972 -3.11187 D17 0.00000 -0.00320 0.00000 0.00784 0.00857 0.00857 D18 0.00000 -0.00096 0.00000 0.00918 0.00940 0.00940 D19 -3.14159 -0.00531 0.00000 -0.01215 -0.01176 3.12984 D20 0.00000 -0.00201 0.00000 0.05974 0.05978 0.05978 D21 3.14159 -0.00337 0.00000 0.00256 0.00226 -3.13933 D22 -1.28821 0.01722 0.00000 -0.03364 -0.03329 -1.32150 D23 3.14159 -0.00636 0.00000 0.03842 0.03869 -3.10290 D24 0.00000 -0.00772 0.00000 -0.01876 -0.01882 -0.01882 D25 1.85339 0.01287 0.00000 -0.05496 -0.05438 1.79901 D26 -1.44291 -0.00659 0.00000 -0.02430 -0.02487 -1.46778 D27 1.69868 -0.00523 0.00000 0.03288 0.03257 1.73125 D28 2.11745 -0.01516 0.00000 -0.09312 -0.09040 2.02705 D29 -2.05118 -0.00137 0.00000 -0.09617 -0.09562 -2.14680 D30 2.04978 -0.02866 0.00000 -0.04020 -0.04013 2.00965 D31 -2.11487 -0.01124 0.00000 -0.05411 -0.05579 -2.17066 D32 0.00060 -0.00472 0.00000 -0.00933 -0.00934 -0.00874 D33 -1.61296 -0.00100 0.00000 -0.00685 -0.00679 -1.61975 D34 1.52864 -0.00311 0.00000 0.02298 0.02350 1.55213 D35 0.01505 0.00826 0.00000 -0.00163 -0.00184 0.01321 D36 -1.72479 -0.00782 0.00000 0.00403 0.00381 -1.72098 D37 1.41680 -0.01878 0.00000 0.09673 0.09708 1.51388 D38 -1.40175 0.01813 0.00000 -0.05304 -0.05355 -1.45530 D39 3.14159 0.00205 0.00000 -0.04738 -0.04790 3.09369 D40 0.00000 -0.00891 0.00000 0.04532 0.04537 0.04537 D41 1.73984 0.01602 0.00000 -0.02320 -0.02336 1.71649 D42 0.00000 -0.00006 0.00000 -0.01755 -0.01771 -0.01771 D43 -3.14159 -0.01102 0.00000 0.07515 0.07556 -3.06603 D44 -1.75935 0.01951 0.00000 0.02641 0.02476 -1.73459 D45 1.38224 0.00855 0.00000 0.11911 0.11750 1.49975 Item Value Threshold Converged? Maximum Force 0.113038 0.000450 NO RMS Force 0.028478 0.000300 NO Maximum Displacement 0.116139 0.001800 NO RMS Displacement 0.029724 0.001200 NO Predicted change in Energy=-4.586811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.627354 -0.238447 0.137115 2 1 0 4.218452 0.249456 -0.736802 3 1 0 4.730900 -1.309016 0.156009 4 6 0 4.950883 0.495347 1.235189 5 1 0 5.309834 -0.002592 2.119047 6 6 0 4.837371 1.994608 1.219081 7 1 0 5.124119 2.559976 2.088577 8 6 0 4.399681 2.651338 0.111045 9 1 0 4.069909 2.112070 -0.768092 10 1 0 4.330033 3.726507 0.126440 11 6 0 5.516214 0.533633 -1.432206 12 1 0 5.944364 0.037874 -0.574117 13 1 0 5.278837 -0.031918 -2.316992 14 6 0 5.306700 1.876611 -1.415950 15 1 0 4.919412 2.358914 -2.300000 16 1 0 5.594004 2.491445 -0.576110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081195 0.000000 3 H 1.075731 1.867766 0.000000 4 C 1.359739 2.117939 2.113941 0.000000 5 H 2.109374 3.067657 2.428050 1.076102 0.000000 6 C 2.490240 2.693343 3.472087 1.503639 2.240975 7 H 3.447629 3.760518 4.342641 2.240753 2.569470 8 C 2.898857 2.553571 3.974435 2.493155 3.450189 9 H 2.579743 1.868789 3.604816 2.720853 3.787451 10 H 3.976101 3.584343 5.051540 3.472057 4.340124 11 C 1.961874 1.499510 2.556267 2.726915 3.597434 12 H 1.522077 1.746426 1.954402 2.114208 2.767201 13 H 2.547495 1.923692 2.836714 3.606044 4.436245 14 C 2.710534 2.071993 3.598725 3.010488 4.003451 15 H 3.573669 2.717488 4.418283 3.996428 5.025646 16 H 2.982518 2.635238 3.965407 2.771068 3.683048 6 7 8 9 10 6 C 0.000000 7 H 1.076051 0.000000 8 C 1.360372 2.108030 0.000000 9 H 2.133460 3.077748 1.082793 0.000000 10 H 2.109676 2.416889 1.077532 1.863936 0.000000 11 C 3.102354 4.081141 2.848323 2.241497 3.745777 12 H 2.875727 3.758156 3.112184 2.802409 4.086913 13 H 4.099454 5.113794 3.723996 2.908141 4.582178 14 C 2.679101 3.575196 1.937679 1.415913 2.599030 15 H 3.538839 4.397947 2.483701 1.768991 2.846979 16 H 2.010486 2.706666 1.387139 1.582292 1.901730 11 12 13 14 15 11 C 0.000000 12 H 1.079540 0.000000 13 H 1.076589 1.866925 0.000000 14 C 1.359320 2.120437 2.110720 0.000000 15 H 2.107341 3.068619 2.417758 1.078959 0.000000 16 H 2.138219 2.478461 3.081780 1.079767 1.855920 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 0.245911 1.426335 0.418601 2 1 0 0.812997 0.644856 0.905106 3 1 0 0.614529 2.436937 0.417654 4 6 0 -0.962803 1.143037 -0.136055 5 1 0 -1.544352 1.935535 -0.573938 6 6 0 -1.483068 -0.267381 -0.167275 7 1 0 -2.429436 -0.475911 -0.635025 8 6 0 -0.763032 -1.290775 0.366416 9 1 0 0.175733 -1.111670 0.875417 10 1 0 -1.158936 -2.292219 0.328408 11 6 0 1.584008 0.181433 -0.294607 12 1 0 1.037592 0.965355 -0.796905 13 1 0 2.553185 0.386567 0.126888 14 6 0 1.070796 -1.075134 -0.221096 15 1 0 1.652938 -1.854163 0.246211 16 1 0 0.134886 -1.340377 -0.689727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6802301 4.2068053 2.4193821 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 145.9974275256 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997372 0.001801 0.000553 -0.072431 Ang= 8.31 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) = 0.344158584846 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0159 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 -0.044972097 -0.016805037 0.090846674 2 1 -0.077178341 -0.017118700 0.004248449 3 1 -0.003115492 -0.019457026 -0.001757973 4 6 -0.021583119 0.062099590 0.000181542 5 1 0.006273579 -0.000267012 0.014336301 6 6 -0.013767796 -0.066894054 0.008551393 7 1 0.005898554 0.001576733 0.014388662 8 6 -0.058525902 0.018686723 0.105637685 9 1 -0.096371581 -0.000202703 0.006374425 10 1 -0.005459397 0.018972443 -0.003320583 11 6 0.055954731 0.046520035 -0.069210298 12 1 0.074277796 -0.010243560 -0.014699940 13 1 -0.000317435 -0.012682483 -0.015163882 14 6 0.083074826 -0.039559445 -0.099459414 15 1 -0.000756389 0.011785841 -0.019724654 16 1 0.096568063 0.023588654 -0.021228388 ------------------------------------------------------------------- Cartesian Forces: Max 0.105637685 RMS 0.044944983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099007523 RMS 0.023964062 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00558 0.00852 0.01533 0.01624 0.01771 Eigenvalues --- 0.01883 0.02210 0.02312 0.02556 0.02877 Eigenvalues --- 0.02977 0.03240 0.04238 0.04626 0.05459 Eigenvalues --- 0.05637 0.06309 0.07080 0.07799 0.08062 Eigenvalues --- 0.08267 0.09233 0.09752 0.10035 0.11207 Eigenvalues --- 0.11620 0.12559 0.16123 0.26449 0.27830 Eigenvalues --- 0.29847 0.34837 0.37619 0.40837 0.40925 Eigenvalues --- 0.41489 0.41781 0.42124 0.42569 0.67154 Eigenvalues --- 0.69724 0.78599 Eigenvectors required to have negative eigenvalues: R14 D37 D45 A32 D43 1 0.33359 0.30977 0.25407 -0.24957 0.22980 D29 A19 D5 D38 D20 1 -0.21734 -0.20743 -0.20503 -0.20333 0.18452 RFO step: Lambda0=3.373655138D-02 Lambda=-1.57661072D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02868150 RMS(Int)= 0.00172039 Iteration 2 RMS(Cart)= 0.00135050 RMS(Int)= 0.00076121 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00076120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.04517 0.00000 0.01487 0.01488 2.05805 R2 2.03284 0.01903 0.00000 0.00882 0.00882 2.04166 R3 2.56953 0.01987 0.00000 0.00658 0.00562 2.57516 R4 2.87631 0.09264 0.00000 0.08649 0.08590 2.96220 R5 2.83366 0.08521 0.00000 0.08334 0.08374 2.91740 R6 2.03354 0.01399 0.00000 0.00980 0.00980 2.04334 R7 2.84147 -0.04670 0.00000 -0.05193 -0.05268 2.78879 R8 2.03344 0.01403 0.00000 0.00980 0.00980 2.04324 R9 2.57073 0.02137 0.00000 0.00676 0.00692 2.57765 R10 2.04618 0.04402 0.00000 0.01754 0.01819 2.06437 R11 2.03624 0.01924 0.00000 0.01179 0.01179 2.04803 R12 2.62131 0.09901 0.00000 0.09945 0.10054 2.72185 R13 2.67569 0.07923 0.00000 0.05874 0.05960 2.73528 R14 2.99010 0.04599 0.00000 0.17148 0.16938 3.15948 R15 2.04003 0.04857 0.00000 0.01101 0.01083 2.05086 R16 2.03446 0.01919 0.00000 0.01036 0.01036 2.04482 R17 2.56874 0.01304 0.00000 0.00607 0.00683 2.57557 R18 2.03894 0.02170 0.00000 0.01406 0.01406 2.05300 R19 2.04046 0.04294 0.00000 0.01191 0.01342 2.05388 A1 2.09405 -0.00540 0.00000 -0.00161 -0.00204 2.09201 A2 2.09347 0.00340 0.00000 -0.00056 -0.00132 2.09215 A3 1.43803 -0.01291 0.00000 0.04353 0.04367 1.48170 A4 2.09437 0.00165 0.00000 -0.00054 -0.00073 2.09365 A5 1.67658 0.00058 0.00000 -0.00533 -0.00519 1.67140 A6 1.64437 0.01838 0.00000 0.01155 0.01084 1.65521 A7 1.70425 0.01453 0.00000 -0.04558 -0.04586 1.65839 A8 2.08627 -0.00128 0.00000 -0.00606 -0.00563 2.08064 A9 2.10770 0.01673 0.00000 0.01011 0.00899 2.11668 A10 2.08904 -0.01549 0.00000 -0.00444 -0.00397 2.08507 A11 2.08875 -0.01291 0.00000 -0.00494 -0.00511 2.08365 A12 2.11107 0.01178 0.00000 0.01351 0.01363 2.12469 A13 2.08317 0.00106 0.00000 -0.00896 -0.00909 2.07409 A14 2.11633 0.00152 0.00000 0.01901 0.01853 2.13485 A15 2.08387 0.00451 0.00000 -0.00972 -0.01029 2.07358 A16 1.64168 0.02438 0.00000 0.05744 0.05892 1.70060 A17 2.08157 -0.00600 0.00000 -0.01207 -0.01237 2.06921 A18 1.74949 0.00220 0.00000 -0.05858 -0.05840 1.69109 A19 1.76022 0.02866 0.00000 -0.05333 -0.05452 1.70570 A20 1.45815 -0.01118 0.00000 0.04660 0.04642 1.50457 A21 1.66167 0.00242 0.00000 -0.02440 -0.02448 1.63720 A22 1.61911 0.00477 0.00000 0.01037 0.01069 1.62980 A23 2.09377 -0.00072 0.00000 -0.00242 -0.00260 2.09117 A24 2.10057 -0.01071 0.00000 0.00869 0.00883 2.10939 A25 2.08846 0.01151 0.00000 -0.00723 -0.00779 2.08066 A26 1.68265 0.00945 0.00000 -0.04479 -0.04460 1.63806 A27 1.88011 -0.00019 0.00000 0.00892 0.00816 1.88826 A28 1.55782 0.00783 0.00000 -0.00810 -0.00711 1.55072 A29 2.07963 0.01168 0.00000 -0.01570 -0.01722 2.06241 A30 2.13041 -0.00869 0.00000 0.03319 0.03474 2.16514 A31 2.06948 -0.00209 0.00000 -0.02421 -0.02720 2.04228 A32 1.79450 0.01763 0.00000 -0.07653 -0.07691 1.71759 D1 -1.62552 0.00199 0.00000 -0.02834 -0.02854 -1.65406 D2 1.57067 0.00935 0.00000 0.02905 0.02821 1.59888 D3 -0.00877 -0.00413 0.00000 -0.00947 -0.00947 -0.01824 D4 3.08706 -0.00229 0.00000 -0.05732 -0.05680 3.03026 D5 -0.07483 -0.00467 0.00000 -0.07959 -0.07930 -0.15413 D6 0.00007 0.00530 0.00000 0.00011 0.00005 0.00012 D7 3.12137 0.00291 0.00000 -0.02216 -0.02245 3.09892 D8 -1.73629 -0.00665 0.00000 -0.00048 -0.00025 -1.73653 D9 1.38501 -0.00903 0.00000 -0.02275 -0.02275 1.36227 D10 0.01215 0.00579 0.00000 0.01343 0.01376 0.02591 D11 2.09823 -0.00031 0.00000 0.01432 0.01451 2.11274 D12 -2.07666 0.00453 0.00000 0.01491 0.01479 -2.06188 D13 0.01233 0.00591 0.00000 0.01363 0.01397 0.02630 D14 2.10029 0.00455 0.00000 0.01499 0.01462 2.11491 D15 -2.08632 0.01707 0.00000 0.00642 0.00543 -2.08089 D16 -3.11187 0.00154 0.00000 0.03012 0.03061 -3.08127 D17 0.00857 -0.00237 0.00000 0.00864 0.00932 0.01789 D18 0.00940 -0.00069 0.00000 0.00779 0.00803 0.01743 D19 3.12984 -0.00459 0.00000 -0.01369 -0.01325 3.11658 D20 0.05978 -0.00233 0.00000 0.06540 0.06543 0.12520 D21 -3.13933 -0.00190 0.00000 0.00853 0.00826 -3.13106 D22 -1.32150 0.01625 0.00000 -0.02756 -0.02730 -1.34880 D23 -3.10290 -0.00639 0.00000 0.04404 0.04430 -3.05860 D24 -0.01882 -0.00596 0.00000 -0.01283 -0.01286 -0.03168 D25 1.79901 0.01219 0.00000 -0.04893 -0.04842 1.75058 D26 -1.46778 -0.00424 0.00000 -0.03077 -0.03154 -1.49932 D27 1.73125 -0.00500 0.00000 0.02595 0.02542 1.75667 D28 2.02705 -0.01191 0.00000 -0.07958 -0.07719 1.94986 D29 -2.14680 -0.00066 0.00000 -0.08628 -0.08604 -2.23283 D30 2.00965 -0.02405 0.00000 -0.03485 -0.03492 1.97473 D31 -2.17066 -0.00881 0.00000 -0.05296 -0.05447 -2.22513 D32 -0.00874 -0.00409 0.00000 -0.00947 -0.00951 -0.01824 D33 -1.61975 -0.00056 0.00000 -0.00811 -0.00794 -1.62768 D34 1.55213 -0.00382 0.00000 0.02893 0.02963 1.58177 D35 0.01321 0.00735 0.00000 0.00122 0.00108 0.01429 D36 -1.72098 -0.00694 0.00000 0.01210 0.01192 -1.70907 D37 1.51388 -0.01831 0.00000 0.09867 0.09904 1.61292 D38 -1.45530 0.01739 0.00000 -0.05874 -0.05925 -1.51456 D39 3.09369 0.00311 0.00000 -0.04786 -0.04842 3.04527 D40 0.04537 -0.00827 0.00000 0.03871 0.03871 0.08407 D41 1.71649 0.01436 0.00000 -0.02190 -0.02199 1.69449 D42 -0.01771 0.00007 0.00000 -0.01102 -0.01116 -0.02887 D43 -3.06603 -0.01130 0.00000 0.07555 0.07597 -2.99006 D44 -1.73459 0.01772 0.00000 0.01653 0.01473 -1.71986 D45 1.49975 0.00570 0.00000 0.10219 0.10047 1.60022 Item Value Threshold Converged? Maximum Force 0.099008 0.000450 NO RMS Force 0.023964 0.000300 NO Maximum Displacement 0.113209 0.001800 NO RMS Displacement 0.028818 0.001200 NO Predicted change in Energy=-3.472953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.633413 -0.247253 0.141595 2 1 0 4.178751 0.225953 -0.727563 3 1 0 4.754451 -1.320526 0.168021 4 6 0 4.928111 0.498107 1.243676 5 1 0 5.282011 0.002164 2.136975 6 6 0 4.824516 1.970088 1.223225 7 1 0 5.119449 2.534866 2.096788 8 6 0 4.411427 2.644912 0.112116 9 1 0 4.029393 2.132689 -0.773917 10 1 0 4.362227 3.727016 0.146506 11 6 0 5.518801 0.539201 -1.427230 12 1 0 5.991635 0.046536 -0.583715 13 1 0 5.271845 -0.030238 -2.313586 14 6 0 5.301229 1.884633 -1.418909 15 1 0 4.909083 2.346305 -2.320768 16 1 0 5.641728 2.551353 -0.630983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 H 1.080399 1.877525 0.000000 4 C 1.362715 2.126356 2.120052 0.000000 5 H 2.112920 3.077798 2.429940 1.081290 0.000000 6 C 2.474479 2.695291 3.456372 1.475763 2.217423 7 H 3.434996 3.767353 4.326363 2.216483 2.538231 8 C 2.900821 2.571101 3.980639 2.481161 3.441233 9 H 2.620521 1.913138 3.652075 2.747769 3.818570 10 H 3.983514 3.613185 5.062805 3.456857 4.322325 11 C 1.965613 1.543824 2.566640 2.735753 3.612207 12 H 1.567531 1.827411 1.991128 2.162026 2.812062 13 H 2.546096 1.943183 2.844454 3.612675 4.450691 14 C 2.725085 2.118757 3.618060 3.025067 4.023477 15 H 3.586888 2.750923 4.434369 4.015153 5.050301 16 H 3.073398 2.749020 4.051804 2.870438 3.780125 6 7 8 9 10 6 C 0.000000 7 H 1.081236 0.000000 8 C 1.364035 2.110054 0.000000 9 H 2.155745 3.096920 1.092418 0.000000 10 H 2.111832 2.407947 1.083769 1.870785 0.000000 11 C 3.091016 4.069504 2.833704 2.276918 3.738512 12 H 2.885698 3.759999 3.119742 2.870296 4.090737 13 H 4.087841 5.104350 3.712247 2.931300 4.582185 14 C 2.686156 3.579941 1.927125 1.447450 2.593574 15 H 3.564909 4.426580 2.501150 1.792270 2.879732 16 H 2.108030 2.777369 1.440343 1.671925 1.903627 11 12 13 14 15 11 C 0.000000 12 H 1.085268 0.000000 13 H 1.082070 1.875219 0.000000 14 C 1.362935 2.133731 2.113774 0.000000 15 H 2.106131 3.078669 2.404081 1.086401 0.000000 16 H 2.167458 2.529580 3.103640 1.086869 1.853156 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 0.062831 1.454719 0.405087 2 1 0 0.712625 0.765847 0.942952 3 1 0 0.297424 2.509107 0.382817 4 6 0 -1.109469 1.007065 -0.126242 5 1 0 -1.794804 1.718086 -0.566645 6 6 0 -1.435559 -0.431835 -0.159525 7 1 0 -2.348365 -0.758003 -0.638555 8 6 0 -0.591335 -1.370955 0.356162 9 1 0 0.306655 -1.103553 0.917844 10 1 0 -0.873806 -2.415619 0.297498 11 6 0 1.546100 0.371688 -0.295334 12 1 0 0.928386 1.074418 -0.845248 13 1 0 2.480524 0.702032 0.138948 14 6 0 1.200857 -0.943975 -0.209122 15 1 0 1.895415 -1.625877 0.273441 16 1 0 0.355397 -1.386678 -0.729213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783510 4.1952112 2.4129658 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 145.6417458790 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998040 0.001718 0.000657 -0.062556 Ang= 7.18 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) = 0.309173481912 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0143 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 -0.044206007 -0.014223445 0.077869994 2 1 -0.064987782 -0.018296003 0.007193161 3 1 -0.002256999 -0.014992993 -0.002311369 4 6 -0.016464723 0.045856583 -0.000889104 5 1 0.005302788 -0.000026195 0.011592978 6 6 -0.012063315 -0.049796942 0.003962071 7 1 0.004744382 0.001143901 0.011777173 8 6 -0.053349109 0.013047819 0.092672797 9 1 -0.082754334 0.002307384 0.011215132 10 1 -0.004032598 0.014543092 -0.003509490 11 6 0.051191320 0.042964129 -0.057430399 12 1 0.063336425 -0.006531063 -0.016005210 13 1 -0.000368738 -0.010523789 -0.010875873 14 6 0.076557110 -0.032918618 -0.088927842 15 1 -0.001518597 0.009096621 -0.014487299 16 1 0.080870177 0.018349521 -0.021846720 ------------------------------------------------------------------- Cartesian Forces: Max 0.092672797 RMS 0.038739521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086183965 RMS 0.020198901 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00365 0.00855 0.01543 0.01649 0.01772 Eigenvalues --- 0.01880 0.02206 0.02309 0.02555 0.02876 Eigenvalues --- 0.02974 0.03234 0.04225 0.04632 0.05428 Eigenvalues --- 0.05614 0.06279 0.07014 0.07769 0.08031 Eigenvalues --- 0.08242 0.09149 0.09657 0.09996 0.11192 Eigenvalues --- 0.11474 0.12455 0.16082 0.26516 0.27700 Eigenvalues --- 0.29745 0.34768 0.37582 0.40833 0.40921 Eigenvalues --- 0.41484 0.41777 0.42117 0.42557 0.67101 Eigenvalues --- 0.69663 0.78408 Eigenvectors required to have negative eigenvalues: R14 D37 A32 D38 D43 1 0.33826 0.31026 -0.24310 -0.23619 0.22176 D5 D20 A19 A20 A7 1 -0.22055 0.21608 -0.21525 0.19731 -0.19514 RFO step: Lambda0=2.986585187D-02 Lambda=-1.30173556D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02658945 RMS(Int)= 0.00117033 Iteration 2 RMS(Cart)= 0.00096253 RMS(Int)= 0.00049421 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00049420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.03427 0.00000 0.00879 0.00882 2.06687 R2 2.04166 0.01458 0.00000 0.00743 0.00743 2.04909 R3 2.57516 0.01556 0.00000 0.00705 0.00651 2.58167 R4 2.96220 0.08123 0.00000 0.09295 0.09253 3.05474 R5 2.91740 0.07493 0.00000 0.08868 0.08907 3.00647 R6 2.04334 0.01133 0.00000 0.00798 0.00798 2.05132 R7 2.78879 -0.03391 0.00000 -0.03379 -0.03433 2.75446 R8 2.04324 0.01141 0.00000 0.00809 0.00809 2.05133 R9 2.57765 0.01502 0.00000 0.00521 0.00518 2.58284 R10 2.06437 0.03278 0.00000 0.01039 0.01084 2.07521 R11 2.04803 0.01459 0.00000 0.00931 0.00931 2.05734 R12 2.72185 0.08618 0.00000 0.10318 0.10366 2.82551 R13 2.73528 0.06954 0.00000 0.07247 0.07306 2.80835 R14 3.15948 0.03905 0.00000 0.16565 0.16439 3.32387 R15 2.05086 0.03728 0.00000 0.00493 0.00491 2.05577 R16 2.04482 0.01453 0.00000 0.00872 0.00872 2.05353 R17 2.57557 0.00832 0.00000 0.00581 0.00634 2.58191 R18 2.05300 0.01644 0.00000 0.01126 0.01126 2.06426 R19 2.05388 0.03165 0.00000 0.00495 0.00585 2.05974 A1 2.09201 -0.00504 0.00000 -0.00425 -0.00474 2.08727 A2 2.09215 0.00274 0.00000 0.00039 -0.00031 2.09184 A3 1.48170 -0.01179 0.00000 0.05263 0.05258 1.53428 A4 2.09365 0.00188 0.00000 -0.00189 -0.00219 2.09145 A5 1.67140 0.00079 0.00000 -0.01010 -0.01001 1.66139 A6 1.65521 0.01453 0.00000 0.00936 0.00906 1.66427 A7 1.65839 0.01309 0.00000 -0.05490 -0.05497 1.60342 A8 2.08064 -0.00061 0.00000 -0.00383 -0.00355 2.07710 A9 2.11668 0.01302 0.00000 0.00653 0.00567 2.12236 A10 2.08507 -0.01249 0.00000 -0.00356 -0.00324 2.08184 A11 2.08365 -0.01049 0.00000 -0.00350 -0.00346 2.08018 A12 2.12469 0.00922 0.00000 0.00777 0.00749 2.13219 A13 2.07409 0.00115 0.00000 -0.00500 -0.00494 2.06915 A14 2.13485 0.00145 0.00000 0.01247 0.01184 2.14669 A15 2.07358 0.00432 0.00000 -0.00687 -0.00713 2.06646 A16 1.70060 0.01886 0.00000 0.04776 0.04832 1.74891 A17 2.06921 -0.00555 0.00000 -0.01073 -0.01103 2.05817 A18 1.69109 0.00309 0.00000 -0.04991 -0.04958 1.64151 A19 1.70570 0.02465 0.00000 -0.05450 -0.05508 1.65062 A20 1.50457 -0.01039 0.00000 0.05659 0.05630 1.56087 A21 1.63720 0.00216 0.00000 -0.02731 -0.02732 1.60988 A22 1.62980 0.00433 0.00000 0.01133 0.01146 1.64126 A23 2.09117 -0.00145 0.00000 -0.00495 -0.00509 2.08608 A24 2.10939 -0.00821 0.00000 0.00997 0.00961 2.11900 A25 2.08066 0.00988 0.00000 -0.00776 -0.00824 2.07242 A26 1.63806 0.00891 0.00000 -0.05487 -0.05463 1.58342 A27 1.88826 0.00033 0.00000 0.00354 0.00304 1.89130 A28 1.55072 0.00668 0.00000 -0.01389 -0.01340 1.53731 A29 2.06241 0.01013 0.00000 -0.01445 -0.01528 2.04713 A30 2.16514 -0.00626 0.00000 0.02243 0.02332 2.18846 A31 2.04228 -0.00216 0.00000 -0.01761 -0.01933 2.02295 A32 1.71759 0.01611 0.00000 -0.06967 -0.06968 1.64791 D1 -1.65406 0.00202 0.00000 -0.02870 -0.02863 -1.68269 D2 1.59888 0.00635 0.00000 0.03067 0.03031 1.62920 D3 -0.01824 -0.00352 0.00000 -0.01016 -0.01019 -0.02844 D4 3.03026 -0.00066 0.00000 -0.05640 -0.05607 2.97419 D5 -0.15413 -0.00307 0.00000 -0.08013 -0.07987 -0.23399 D6 0.00012 0.00412 0.00000 0.00317 0.00318 0.00330 D7 3.09892 0.00171 0.00000 -0.02055 -0.02062 3.07830 D8 -1.73653 -0.00584 0.00000 0.00972 0.00987 -1.72667 D9 1.36227 -0.00825 0.00000 -0.01401 -0.01393 1.34833 D10 0.02591 0.00519 0.00000 0.01519 0.01566 0.04157 D11 2.11274 -0.00070 0.00000 0.01482 0.01500 2.12774 D12 -2.06188 0.00378 0.00000 0.01286 0.01266 -2.04922 D13 0.02630 0.00532 0.00000 0.01544 0.01593 0.04223 D14 2.11491 0.00337 0.00000 0.01372 0.01341 2.12833 D15 -2.08089 0.01404 0.00000 0.00426 0.00339 -2.07750 D16 -3.08127 0.00170 0.00000 0.02372 0.02396 -3.05730 D17 0.01789 -0.00168 0.00000 0.00311 0.00351 0.02139 D18 0.01743 -0.00042 0.00000 -0.00007 0.00009 0.01752 D19 3.11658 -0.00381 0.00000 -0.02068 -0.02037 3.09622 D20 0.12520 -0.00270 0.00000 0.07311 0.07309 0.19830 D21 -3.13106 -0.00078 0.00000 0.01944 0.01925 -3.11181 D22 -1.34880 0.01506 0.00000 -0.01242 -0.01231 -1.36110 D23 -3.05860 -0.00634 0.00000 0.05264 0.05279 -3.00581 D24 -0.03168 -0.00442 0.00000 -0.00103 -0.00105 -0.03273 D25 1.75058 0.01142 0.00000 -0.03288 -0.03261 1.71798 D26 -1.49932 -0.00245 0.00000 -0.03878 -0.03936 -1.53868 D27 1.75667 -0.00499 0.00000 0.01453 0.01400 1.77067 D28 1.94986 -0.00910 0.00000 -0.05413 -0.05271 1.89715 D29 -2.23283 0.00012 0.00000 -0.06196 -0.06202 -2.29485 D30 1.97473 -0.01992 0.00000 -0.02495 -0.02520 1.94953 D31 -2.22513 -0.00663 0.00000 -0.04485 -0.04586 -2.27098 D32 -0.01824 -0.00348 0.00000 -0.01023 -0.01032 -0.02856 D33 -1.62768 -0.00010 0.00000 -0.01126 -0.01097 -1.63865 D34 1.58177 -0.00423 0.00000 0.03620 0.03697 1.61874 D35 0.01429 0.00652 0.00000 0.00602 0.00599 0.02028 D36 -1.70907 -0.00594 0.00000 0.02669 0.02658 -1.68248 D37 1.61292 -0.01732 0.00000 0.09312 0.09344 1.70636 D38 -1.51456 0.01634 0.00000 -0.06701 -0.06740 -1.58195 D39 3.04527 0.00387 0.00000 -0.04634 -0.04680 2.99847 D40 0.08407 -0.00751 0.00000 0.02009 0.02005 0.10412 D41 1.69449 0.01267 0.00000 -0.01993 -0.01994 1.67456 D42 -0.02887 0.00020 0.00000 0.00074 0.00066 -0.02821 D43 -2.99006 -0.01118 0.00000 0.06717 0.06751 -2.92255 D44 -1.71986 0.01532 0.00000 0.00013 -0.00123 -1.72110 D45 1.60022 0.00289 0.00000 0.06562 0.06449 1.66471 Item Value Threshold Converged? Maximum Force 0.086184 0.000450 NO RMS Force 0.020199 0.000300 NO Maximum Displacement 0.097903 0.001800 NO RMS Displacement 0.026584 0.001200 NO Predicted change in Energy=-2.731097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.637936 -0.252550 0.140345 2 1 0 4.134558 0.202974 -0.717194 3 1 0 4.776569 -1.327549 0.170872 4 6 0 4.907649 0.499206 1.248730 5 1 0 5.261925 0.003869 2.147324 6 6 0 4.809788 1.953364 1.227717 7 1 0 5.108719 2.516774 2.106103 8 6 0 4.421272 2.640438 0.111890 9 1 0 3.988455 2.151484 -0.771022 10 1 0 4.396480 3.727961 0.155919 11 6 0 5.522159 0.543629 -1.416954 12 1 0 6.043443 0.055291 -0.596438 13 1 0 5.264177 -0.028934 -2.303799 14 6 0 5.300907 1.891885 -1.418025 15 1 0 4.896041 2.332290 -2.332013 16 1 0 5.687992 2.595672 -0.681224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093739 0.000000 3 H 1.084331 1.882376 0.000000 4 C 1.366162 2.133139 2.125087 0.000000 5 H 2.117328 3.084812 2.431996 1.085514 0.000000 6 C 2.465353 2.702310 3.447088 1.457599 2.202416 7 H 3.428555 3.778050 4.316741 2.201385 2.517909 8 C 2.901230 2.590524 3.984299 2.472619 3.435285 9 H 2.651753 1.954720 3.689438 2.766648 3.840666 10 H 3.987858 3.640942 5.069800 3.446794 4.310864 11 C 1.959830 1.590958 2.564840 2.735958 3.614297 12 H 1.616498 1.918393 2.026322 2.211726 2.853357 13 H 2.532987 1.961412 2.836928 3.609226 4.451245 14 C 2.732517 2.168860 3.628261 3.034104 4.034580 15 H 3.586164 2.778756 4.435440 4.022692 5.061608 16 H 3.144831 2.852973 4.116846 2.954459 3.860008 6 7 8 9 10 6 C 0.000000 7 H 1.085519 0.000000 8 C 1.366779 2.112998 0.000000 9 H 2.169976 3.109063 1.098154 0.000000 10 H 2.113946 2.403638 1.088696 1.873762 0.000000 11 C 3.080440 4.059084 2.818852 2.314016 3.725728 12 H 2.907254 3.773106 3.133074 2.940659 4.094757 13 H 4.075240 5.094314 3.697512 2.954843 4.573552 14 C 2.691640 3.584257 1.916958 1.486114 2.581949 15 H 3.580880 4.447037 2.508590 1.814689 2.896077 16 H 2.197238 2.847976 1.495196 1.758918 1.910730 11 12 13 14 15 11 C 0.000000 12 H 1.087868 0.000000 13 H 1.086682 1.878678 0.000000 14 C 1.366290 2.144631 2.115536 0.000000 15 H 2.104440 3.084393 2.389917 1.092359 0.000000 16 H 2.186248 2.566529 3.114632 1.089966 1.849773 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 -0.051233 1.460064 0.394495 2 1 0 0.631451 0.843304 0.985946 3 1 0 0.097558 2.533285 0.351705 4 6 0 -1.192346 0.911187 -0.118337 5 1 0 -1.935180 1.563795 -0.566265 6 6 0 -1.397816 -0.531468 -0.151841 7 1 0 -2.282707 -0.928954 -0.639001 8 6 0 -0.476827 -1.409391 0.347274 9 1 0 0.378543 -1.094812 0.959911 10 1 0 -0.680302 -2.475735 0.265014 11 6 0 1.505051 0.489209 -0.295688 12 1 0 0.866261 1.133669 -0.895751 13 1 0 2.406606 0.897086 0.153438 14 6 0 1.273958 -0.854096 -0.201477 15 1 0 2.030906 -1.458329 0.303676 16 1 0 0.522136 -1.406334 -0.765234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6767061 4.1897649 2.4112505 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 145.3537885316 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 0.001287 0.000800 -0.039549 Ang= 4.54 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) = 0.281430380105 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0131 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 -0.042871099 -0.011708850 0.065572357 2 1 -0.055182195 -0.018020946 0.008636075 3 1 -0.001493432 -0.011462542 -0.002710009 4 6 -0.012258971 0.035771067 -0.001275255 5 1 0.004393508 0.000244858 0.009261415 6 6 -0.009438515 -0.039443905 0.001417543 7 1 0.003810395 0.000642057 0.009518716 8 6 -0.049301577 0.009697806 0.079045240 9 1 -0.071046294 0.003679265 0.013831394 10 1 -0.002916833 0.011056299 -0.003608119 11 6 0.046708402 0.037599146 -0.046998393 12 1 0.054590315 -0.003995909 -0.015863756 13 1 -0.000437301 -0.008842528 -0.007550344 14 6 0.068954039 -0.026460413 -0.078448621 15 1 -0.002121679 0.007236746 -0.010268818 16 1 0.068611237 0.014007850 -0.020559426 ------------------------------------------------------------------- Cartesian Forces: Max 0.079045240 RMS 0.033417593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074155797 RMS 0.017033037 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00212 0.00857 0.01542 0.01658 0.01773 Eigenvalues --- 0.01877 0.02195 0.02304 0.02545 0.02875 Eigenvalues --- 0.02968 0.03222 0.04207 0.04593 0.05372 Eigenvalues --- 0.05549 0.06231 0.06921 0.07720 0.07965 Eigenvalues --- 0.08210 0.09130 0.09653 0.09939 0.11172 Eigenvalues --- 0.11391 0.12394 0.16022 0.26390 0.27504 Eigenvalues --- 0.29580 0.34643 0.37559 0.40832 0.40914 Eigenvalues --- 0.41481 0.41772 0.42106 0.42540 0.67037 Eigenvalues --- 0.69588 0.78127 Eigenvectors required to have negative eigenvalues: R14 D37 D38 A32 A20 1 -0.33795 -0.29853 0.26287 0.23153 -0.22660 A7 A26 D5 D20 A3 1 0.22258 0.22038 0.22018 -0.21945 -0.21519 RFO step: Lambda0=2.116849829D-02 Lambda=-1.07253299D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.02406417 RMS(Int)= 0.00076446 Iteration 2 RMS(Cart)= 0.00067665 RMS(Int)= 0.00030598 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00030598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 0.02547 0.00000 0.00321 0.00326 2.07012 R2 2.04909 0.01110 0.00000 0.00631 0.00631 2.05540 R3 2.58167 0.01232 0.00000 0.00863 0.00841 2.59009 R4 3.05474 0.07068 0.00000 0.10258 0.10233 3.15707 R5 3.00647 0.06538 0.00000 0.09776 0.09807 3.10454 R6 2.05132 0.00899 0.00000 0.00690 0.00690 2.05822 R7 2.75446 -0.02650 0.00000 -0.03183 -0.03218 2.72229 R8 2.05133 0.00908 0.00000 0.00716 0.00716 2.05850 R9 2.58284 0.01130 0.00000 0.00558 0.00543 2.58827 R10 2.07521 0.02361 0.00000 0.00367 0.00387 2.07908 R11 2.05734 0.01096 0.00000 0.00691 0.00691 2.06425 R12 2.82551 0.07416 0.00000 0.10852 0.10856 2.93407 R13 2.80835 0.06056 0.00000 0.08645 0.08668 2.89503 R14 3.32387 0.03353 0.00000 0.15605 0.15564 3.47951 R15 2.05577 0.02811 0.00000 0.00059 0.00068 2.05645 R16 2.05353 0.01092 0.00000 0.00730 0.00730 2.06083 R17 2.58191 0.00587 0.00000 0.00663 0.00697 2.58889 R18 2.06426 0.01230 0.00000 0.00831 0.00831 2.07257 R19 2.05974 0.02280 0.00000 -0.00008 0.00030 2.06004 A1 2.08727 -0.00463 0.00000 -0.00654 -0.00697 2.08030 A2 2.09184 0.00234 0.00000 0.00047 -0.00004 2.09180 A3 1.53428 -0.01025 0.00000 0.05724 0.05709 1.59137 A4 2.09145 0.00194 0.00000 -0.00204 -0.00238 2.08908 A5 1.66139 0.00068 0.00000 -0.01424 -0.01415 1.64724 A6 1.66427 0.01131 0.00000 0.00490 0.00482 1.66909 A7 1.60342 0.01127 0.00000 -0.05930 -0.05925 1.54417 A8 2.07710 -0.00022 0.00000 -0.00345 -0.00329 2.07381 A9 2.12236 0.01035 0.00000 0.00404 0.00352 2.12587 A10 2.08184 -0.01023 0.00000 -0.00173 -0.00155 2.08029 A11 2.08018 -0.00871 0.00000 -0.00167 -0.00152 2.07866 A12 2.13219 0.00739 0.00000 0.00420 0.00376 2.13595 A13 2.06915 0.00117 0.00000 -0.00348 -0.00332 2.06583 A14 2.14669 0.00133 0.00000 0.00656 0.00607 2.15276 A15 2.06646 0.00413 0.00000 -0.00295 -0.00303 2.06342 A16 1.74891 0.01409 0.00000 0.03245 0.03251 1.78143 A17 2.05817 -0.00498 0.00000 -0.00980 -0.01001 2.04816 A18 1.64151 0.00336 0.00000 -0.03679 -0.03649 1.60502 A19 1.65062 0.02085 0.00000 -0.04774 -0.04797 1.60265 A20 1.56087 -0.00914 0.00000 0.06148 0.06119 1.62206 A21 1.60988 0.00185 0.00000 -0.02799 -0.02790 1.58198 A22 1.64126 0.00363 0.00000 0.00923 0.00916 1.65041 A23 2.08608 -0.00193 0.00000 -0.00750 -0.00760 2.07847 A24 2.11900 -0.00626 0.00000 0.00902 0.00840 2.12741 A25 2.07242 0.00859 0.00000 -0.00653 -0.00694 2.06548 A26 1.58342 0.00788 0.00000 -0.06021 -0.05998 1.52344 A27 1.89130 0.00039 0.00000 -0.00246 -0.00265 1.88866 A28 1.53731 0.00559 0.00000 -0.01715 -0.01698 1.52033 A29 2.04713 0.00902 0.00000 -0.00888 -0.00928 2.03785 A30 2.18846 -0.00471 0.00000 0.01109 0.01160 2.20006 A31 2.02295 -0.00207 0.00000 -0.01061 -0.01142 2.01153 A32 1.64791 0.01418 0.00000 -0.05781 -0.05770 1.59021 D1 -1.68269 0.00219 0.00000 -0.02489 -0.02464 -1.70733 D2 1.62920 0.00431 0.00000 0.02957 0.02954 1.65873 D3 -0.02844 -0.00289 0.00000 -0.00889 -0.00894 -0.03738 D4 2.97419 0.00031 0.00000 -0.05088 -0.05071 2.92349 D5 -0.23399 -0.00174 0.00000 -0.07106 -0.07087 -0.30487 D6 0.00330 0.00308 0.00000 0.00415 0.00419 0.00749 D7 3.07830 0.00102 0.00000 -0.01604 -0.01598 3.06232 D8 -1.72667 -0.00481 0.00000 0.01824 0.01828 -1.70838 D9 1.34833 -0.00687 0.00000 -0.00195 -0.00189 1.34645 D10 0.04157 0.00456 0.00000 0.01439 0.01491 0.05648 D11 2.12774 -0.00094 0.00000 0.01248 0.01261 2.14035 D12 -2.04922 0.00297 0.00000 0.00887 0.00865 -2.04057 D13 0.04223 0.00469 0.00000 0.01467 0.01523 0.05746 D14 2.12833 0.00241 0.00000 0.00928 0.00903 2.13736 D15 -2.07750 0.01155 0.00000 0.00062 -0.00009 -2.07758 D16 -3.05730 0.00144 0.00000 0.01626 0.01634 -3.04096 D17 0.02139 -0.00127 0.00000 -0.00173 -0.00157 0.01983 D18 0.01752 -0.00025 0.00000 -0.00405 -0.00396 0.01355 D19 3.09622 -0.00296 0.00000 -0.02204 -0.02187 3.07434 D20 0.19830 -0.00309 0.00000 0.06578 0.06571 0.26400 D21 -3.11181 -0.00018 0.00000 0.02126 0.02112 -3.09069 D22 -1.36110 0.01312 0.00000 -0.00376 -0.00369 -1.36479 D23 -3.00581 -0.00613 0.00000 0.04796 0.04799 -2.95782 D24 -0.03273 -0.00322 0.00000 0.00344 0.00340 -0.02933 D25 1.71798 0.01009 0.00000 -0.02158 -0.02142 1.69656 D26 -1.53868 -0.00113 0.00000 -0.03601 -0.03635 -1.57503 D27 1.77067 -0.00485 0.00000 0.00770 0.00725 1.77793 D28 1.89715 -0.00718 0.00000 -0.03381 -0.03326 1.86389 D29 -2.29485 0.00053 0.00000 -0.03998 -0.04014 -2.33499 D30 1.94953 -0.01656 0.00000 -0.01918 -0.01951 1.93002 D31 -2.27098 -0.00492 0.00000 -0.03511 -0.03566 -2.30664 D32 -0.02856 -0.00285 0.00000 -0.00904 -0.00914 -0.03769 D33 -1.63865 0.00023 0.00000 -0.01160 -0.01121 -1.64986 D34 1.61874 -0.00442 0.00000 0.03972 0.04041 1.65915 D35 0.02028 0.00568 0.00000 0.01003 0.01008 0.03037 D36 -1.68248 -0.00486 0.00000 0.03550 0.03541 -1.64707 D37 1.70636 -0.01576 0.00000 0.07864 0.07882 1.78518 D38 -1.58195 0.01476 0.00000 -0.06869 -0.06889 -1.65084 D39 2.99847 0.00423 0.00000 -0.04322 -0.04357 2.95490 D40 0.10412 -0.00668 0.00000 -0.00008 -0.00016 0.10397 D41 1.67456 0.01082 0.00000 -0.01768 -0.01758 1.65697 D42 -0.02821 0.00028 0.00000 0.00778 0.00774 -0.02047 D43 -2.92255 -0.01062 0.00000 0.05093 0.05115 -2.87140 D44 -1.72110 0.01303 0.00000 -0.00698 -0.00783 -1.72893 D45 1.66471 0.00085 0.00000 0.03547 0.03480 1.69951 Item Value Threshold Converged? Maximum Force 0.074156 0.000450 NO RMS Force 0.017033 0.000300 NO Maximum Displacement 0.102666 0.001800 NO RMS Displacement 0.024062 0.001200 NO Predicted change in Energy=-2.417926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.637537 -0.252329 0.135475 2 1 0 4.086978 0.184207 -0.704977 3 1 0 4.791634 -1.328567 0.166997 4 6 0 4.891159 0.502849 1.250808 5 1 0 5.251402 0.005932 2.150572 6 6 0 4.795450 1.940119 1.232376 7 1 0 5.097606 2.502522 2.114985 8 6 0 4.425176 2.636297 0.112472 9 1 0 3.949551 2.167020 -0.761600 10 1 0 4.421610 3.727601 0.160218 11 6 0 5.528747 0.545797 -1.404631 12 1 0 6.097771 0.063787 -0.612093 13 1 0 5.258083 -0.031495 -2.289369 14 6 0 5.307620 1.897752 -1.417438 15 1 0 4.884908 2.320304 -2.337025 16 1 0 5.732834 2.624010 -0.724535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095463 0.000000 3 H 1.087671 1.882914 0.000000 4 C 1.370615 2.138536 2.130407 0.000000 5 H 2.122297 3.088985 2.434510 1.089163 0.000000 6 C 2.456615 2.708967 3.437929 1.440571 2.189077 7 H 3.423351 3.787894 4.308773 2.188176 2.501576 8 C 2.896513 2.606789 3.982137 2.462631 3.428604 9 H 2.670453 1.988376 3.713560 2.775946 3.853033 10 H 3.985860 3.662810 5.069694 3.436406 4.301266 11 C 1.950176 1.642851 2.554719 2.731248 3.606639 12 H 1.670649 2.016536 2.061947 2.262540 2.889984 13 H 2.512710 1.981996 2.816683 3.599029 4.440103 14 C 2.735579 2.221216 3.631226 3.039527 4.038915 15 H 3.576715 2.804136 4.426408 4.021906 5.062525 16 H 3.195718 2.943104 4.159753 3.018231 3.918208 6 7 8 9 10 6 C 0.000000 7 H 1.089309 0.000000 8 C 1.369654 2.116629 0.000000 9 H 2.177837 3.115339 1.100201 0.000000 10 H 2.117633 2.403935 1.092353 1.872965 0.000000 11 C 3.071753 4.049982 2.808854 2.352810 3.714617 12 H 2.935767 3.792719 3.152837 3.010115 4.102379 13 H 4.062509 5.083830 3.685063 2.979900 4.564095 14 C 2.699190 3.589967 1.914362 1.531985 2.573394 15 H 3.590706 4.460812 2.512219 1.838574 2.903679 16 H 2.275060 2.912242 1.552644 1.841280 1.928733 11 12 13 14 15 11 C 0.000000 12 H 1.088227 0.000000 13 H 1.090544 1.878140 0.000000 14 C 1.369979 2.153217 2.117714 0.000000 15 H 2.105412 3.088413 2.381698 1.096757 0.000000 16 H 2.196167 2.588544 3.118621 1.090125 1.846981 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 -0.106337 1.456220 0.390260 2 1 0 0.573225 0.886327 1.033265 3 1 0 0.001298 2.536902 0.330507 4 6 0 -1.230707 0.856900 -0.114908 5 1 0 -1.995917 1.480125 -0.575692 6 6 0 -1.378038 -0.575754 -0.147155 7 1 0 -2.246128 -1.007988 -0.643328 8 6 0 -0.419741 -1.422895 0.342715 9 1 0 0.399542 -1.094158 0.999335 10 1 0 -0.579744 -2.498571 0.239979 11 6 0 1.476935 0.547880 -0.296292 12 1 0 0.852240 1.158502 -0.945241 13 1 0 2.354243 0.996836 0.170671 14 6 0 1.310608 -0.808459 -0.198710 15 1 0 2.091788 -1.364755 0.333426 16 1 0 0.633138 -1.416569 -0.798385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6798438 4.1804241 2.4140077 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 145.1173943649 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.000745 0.001288 -0.019771 Ang= 2.27 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) = 0.256709824016 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0119 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 -0.039946789 -0.009030465 0.052744237 2 1 -0.047957018 -0.016656258 0.008966473 3 1 -0.000871367 -0.008592913 -0.002846827 4 6 -0.008702870 0.026841453 -0.000996439 5 1 0.003531082 0.000376938 0.007270797 6 6 -0.006722130 -0.030526599 0.000532809 7 1 0.002968837 0.000272550 0.007555446 8 6 -0.045094603 0.007710153 0.064710896 9 1 -0.061586090 0.004019932 0.014560744 10 1 -0.001909408 0.008218901 -0.003555476 11 6 0.041515656 0.030436889 -0.036760923 12 1 0.048038060 -0.002322112 -0.014859164 13 1 -0.000426596 -0.007373776 -0.005038539 14 6 0.060207436 -0.020236113 -0.066949442 15 1 -0.002433071 0.005796947 -0.006898053 16 1 0.059388872 0.011064473 -0.018436540 ------------------------------------------------------------------- Cartesian Forces: Max 0.066949442 RMS 0.028394253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062623120 RMS 0.014175972 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01118 0.00856 0.01539 0.01653 0.01773 Eigenvalues --- 0.01872 0.02187 0.02298 0.02533 0.02876 Eigenvalues --- 0.02960 0.03206 0.04191 0.04532 0.05292 Eigenvalues --- 0.05466 0.06181 0.06806 0.07652 0.07889 Eigenvalues --- 0.08172 0.09121 0.09654 0.09878 0.11152 Eigenvalues --- 0.11380 0.12338 0.15954 0.26293 0.27282 Eigenvalues --- 0.29358 0.34523 0.37526 0.40832 0.40907 Eigenvalues --- 0.41477 0.41766 0.42096 0.42521 0.66964 Eigenvalues --- 0.69514 0.77689 Eigenvectors required to have negative eigenvalues: R14 D37 D38 A20 A7 1 -0.34004 -0.28797 0.27450 -0.24676 0.24335 A26 A3 A32 D5 A19 1 0.24113 -0.23678 0.22072 0.21419 0.20332 RFO step: Lambda0=8.678945703D-03 Lambda=-8.67844136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02201874 RMS(Int)= 0.00045343 Iteration 2 RMS(Cart)= 0.00042657 RMS(Int)= 0.00017711 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07012 0.01841 0.00000 -0.00040 -0.00033 2.06979 R2 2.05540 0.00830 0.00000 0.00547 0.00547 2.06087 R3 2.59009 0.00993 0.00000 0.00772 0.00772 2.59781 R4 3.15707 0.06055 0.00000 0.12010 0.12002 3.27709 R5 3.10454 0.05635 0.00000 0.11689 0.11705 3.22159 R6 2.05822 0.00700 0.00000 0.00638 0.00638 2.06460 R7 2.72229 -0.01968 0.00000 -0.02532 -0.02549 2.69680 R8 2.05850 0.00709 0.00000 0.00675 0.00675 2.06524 R9 2.58827 0.00932 0.00000 0.00413 0.00395 2.59222 R10 2.07908 0.01640 0.00000 -0.00100 -0.00105 2.07802 R11 2.06425 0.00806 0.00000 0.00483 0.00483 2.06908 R12 2.93407 0.06262 0.00000 0.12162 0.12140 3.05547 R13 2.89503 0.05208 0.00000 0.10656 0.10646 3.00149 R14 3.47951 0.02932 0.00000 0.14003 0.14030 3.61981 R15 2.05645 0.02072 0.00000 -0.00093 -0.00083 2.05563 R16 2.06083 0.00810 0.00000 0.00592 0.00592 2.06675 R17 2.58889 0.00528 0.00000 0.00501 0.00518 2.59406 R18 2.07257 0.00895 0.00000 0.00533 0.00533 2.07790 R19 2.06004 0.01621 0.00000 -0.00205 -0.00204 2.05800 A1 2.08030 -0.00413 0.00000 -0.00920 -0.00944 2.07086 A2 2.09180 0.00211 0.00000 0.00182 0.00165 2.09345 A3 1.59137 -0.00800 0.00000 0.04960 0.04946 1.64083 A4 2.08908 0.00180 0.00000 -0.00046 -0.00073 2.08834 A5 1.64724 0.00035 0.00000 -0.01474 -0.01462 1.63262 A6 1.66909 0.00843 0.00000 0.00011 0.00005 1.66914 A7 1.54417 0.00877 0.00000 -0.05086 -0.05077 1.49340 A8 2.07381 0.00003 0.00000 -0.00100 -0.00094 2.07286 A9 2.12587 0.00811 0.00000 0.00273 0.00256 2.12843 A10 2.08029 -0.00822 0.00000 -0.00268 -0.00262 2.07767 A11 2.07866 -0.00706 0.00000 -0.00269 -0.00253 2.07613 A12 2.13595 0.00574 0.00000 0.00221 0.00183 2.13778 A13 2.06583 0.00117 0.00000 -0.00035 -0.00019 2.06564 A14 2.15276 0.00111 0.00000 0.00259 0.00241 2.15517 A15 2.06342 0.00386 0.00000 0.00226 0.00230 2.06573 A16 1.78143 0.01006 0.00000 0.01630 0.01620 1.79762 A17 2.04816 -0.00429 0.00000 -0.00916 -0.00925 2.03891 A18 1.60502 0.00302 0.00000 -0.02261 -0.02241 1.58262 A19 1.60265 0.01691 0.00000 -0.02983 -0.02985 1.57280 A20 1.62206 -0.00722 0.00000 0.05243 0.05224 1.67430 A21 1.58198 0.00132 0.00000 -0.02378 -0.02362 1.55836 A22 1.65041 0.00293 0.00000 0.00503 0.00487 1.65528 A23 2.07847 -0.00222 0.00000 -0.01008 -0.01013 2.06834 A24 2.12741 -0.00445 0.00000 0.00643 0.00603 2.13344 A25 2.06548 0.00719 0.00000 -0.00220 -0.00248 2.06300 A26 1.52344 0.00617 0.00000 -0.05193 -0.05177 1.47167 A27 1.88866 0.00031 0.00000 -0.00570 -0.00568 1.88298 A28 1.52033 0.00444 0.00000 -0.01433 -0.01424 1.50609 A29 2.03785 0.00782 0.00000 -0.00001 -0.00014 2.03771 A30 2.20006 -0.00353 0.00000 0.00262 0.00287 2.20293 A31 2.01153 -0.00194 0.00000 -0.00691 -0.00718 2.00435 A32 1.59021 0.01175 0.00000 -0.03697 -0.03684 1.55337 D1 -1.70733 0.00215 0.00000 -0.01625 -0.01592 -1.72325 D2 1.65873 0.00303 0.00000 0.02319 0.02336 1.68209 D3 -0.03738 -0.00227 0.00000 -0.00592 -0.00595 -0.04333 D4 2.92349 0.00051 0.00000 -0.03879 -0.03876 2.88473 D5 -0.30487 -0.00108 0.00000 -0.05163 -0.05158 -0.35644 D6 0.00749 0.00216 0.00000 0.00197 0.00204 0.00953 D7 3.06232 0.00056 0.00000 -0.01087 -0.01078 3.05154 D8 -1.70838 -0.00356 0.00000 0.01917 0.01916 -1.68922 D9 1.34645 -0.00516 0.00000 0.00633 0.00634 1.35279 D10 0.05648 0.00389 0.00000 0.01117 0.01158 0.06806 D11 2.14035 -0.00103 0.00000 0.00588 0.00593 2.14628 D12 -2.04057 0.00209 0.00000 0.00308 0.00293 -2.03764 D13 0.05746 0.00401 0.00000 0.01142 0.01185 0.06931 D14 2.13736 0.00157 0.00000 0.00194 0.00178 2.13914 D15 -2.07758 0.00909 0.00000 -0.00229 -0.00270 -2.08028 D16 -3.04096 0.00104 0.00000 0.00970 0.00968 -3.03128 D17 0.01983 -0.00102 0.00000 -0.00254 -0.00253 0.01730 D18 0.01355 -0.00016 0.00000 -0.00311 -0.00309 0.01047 D19 3.07434 -0.00222 0.00000 -0.01535 -0.01530 3.05904 D20 0.26400 -0.00309 0.00000 0.04183 0.04173 0.30574 D21 -3.09069 0.00024 0.00000 0.01667 0.01660 -3.07409 D22 -1.36479 0.01074 0.00000 0.00021 0.00031 -1.36449 D23 -2.95782 -0.00550 0.00000 0.02956 0.02948 -2.92834 D24 -0.02933 -0.00218 0.00000 0.00440 0.00435 -0.02498 D25 1.69656 0.00832 0.00000 -0.01206 -0.01194 1.68462 D26 -1.57503 -0.00021 0.00000 -0.02354 -0.02362 -1.59866 D27 1.77793 -0.00443 0.00000 0.00013 -0.00014 1.77779 D28 1.86389 -0.00578 0.00000 -0.02016 -0.02020 1.84370 D29 -2.33499 0.00062 0.00000 -0.02120 -0.02136 -2.35635 D30 1.93002 -0.01343 0.00000 -0.01681 -0.01708 1.91294 D31 -2.30664 -0.00359 0.00000 -0.02239 -0.02260 -2.32924 D32 -0.03769 -0.00224 0.00000 -0.00609 -0.00614 -0.04384 D33 -1.64986 0.00045 0.00000 -0.00738 -0.00698 -1.65684 D34 1.65915 -0.00392 0.00000 0.03394 0.03438 1.69353 D35 0.03037 0.00493 0.00000 0.01367 0.01371 0.04408 D36 -1.64707 -0.00350 0.00000 0.03373 0.03364 -1.61343 D37 1.78518 -0.01324 0.00000 0.05302 0.05303 1.83820 D38 -1.65084 0.01231 0.00000 -0.05274 -0.05279 -1.70363 D39 2.95490 0.00387 0.00000 -0.03268 -0.03286 2.92205 D40 0.10397 -0.00587 0.00000 -0.01339 -0.01347 0.09050 D41 1.65697 0.00883 0.00000 -0.01097 -0.01084 1.64613 D42 -0.02047 0.00039 0.00000 0.00908 0.00909 -0.01138 D43 -2.87140 -0.00934 0.00000 0.02838 0.02847 -2.84293 D44 -1.72893 0.01061 0.00000 -0.00538 -0.00574 -1.73467 D45 1.69951 -0.00043 0.00000 0.01268 0.01233 1.71184 Item Value Threshold Converged? Maximum Force 0.062623 0.000450 NO RMS Force 0.014176 0.000300 NO Maximum Displacement 0.100979 0.001800 NO RMS Displacement 0.022038 0.001200 NO Predicted change in Energy=-2.504861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.628705 -0.249384 0.132937 2 1 0 4.039331 0.169615 -0.689701 3 1 0 4.794007 -1.326958 0.161875 4 6 0 4.878418 0.507339 1.253125 5 1 0 5.248605 0.009258 2.152305 6 6 0 4.783254 1.931178 1.239258 7 1 0 5.092518 2.490748 2.125612 8 6 0 4.419033 2.634358 0.119186 9 1 0 3.914242 2.179320 -0.745302 10 1 0 4.429866 3.728236 0.165496 11 6 0 5.542848 0.546475 -1.399435 12 1 0 6.151207 0.072051 -0.632554 13 1 0 5.259689 -0.040029 -2.278050 14 6 0 5.322467 1.901142 -1.425211 15 1 0 4.880225 2.313268 -2.343714 16 1 0 5.773653 2.639188 -0.763593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095288 0.000000 3 H 1.090563 1.880012 0.000000 4 C 1.374703 2.143059 2.136024 0.000000 5 H 2.128149 3.092743 2.440070 1.092541 0.000000 6 C 2.450037 2.716139 3.431664 1.427083 2.178068 7 H 3.419678 3.797743 4.303516 2.177380 2.486537 8 C 2.891387 2.621723 3.979253 2.453785 3.422413 9 H 2.679620 2.014362 3.727055 2.778285 3.858215 10 H 3.982719 3.680715 5.068293 3.429039 4.295176 11 C 1.953769 1.704790 2.551118 2.734790 3.604170 12 H 1.734159 2.114900 2.104835 2.316301 2.928151 13 H 2.500965 2.013970 2.797548 3.593630 4.430642 14 C 2.744794 2.277191 3.635758 3.051778 4.047629 15 H 3.572708 2.835156 4.420028 4.024753 5.065407 16 H 3.233963 3.018630 4.188855 3.068122 3.961649 6 7 8 9 10 6 C 0.000000 7 H 1.092880 0.000000 8 C 1.371743 2.121309 0.000000 9 H 2.180650 3.118889 1.099643 0.000000 10 H 2.123032 2.410921 1.094911 1.869374 0.000000 11 C 3.075237 4.050797 2.815746 2.397171 3.716361 12 H 2.971755 3.818167 3.182917 3.075274 4.119173 13 H 4.060061 5.081832 3.688603 3.014142 4.567203 14 C 2.718648 3.606779 1.933640 1.588319 2.581735 15 H 3.604592 4.477884 2.526197 1.872427 2.915663 16 H 2.343838 2.972118 1.616885 1.915521 1.963415 11 12 13 14 15 11 C 0.000000 12 H 1.087790 0.000000 13 H 1.093677 1.874840 0.000000 14 C 1.372718 2.158863 2.121184 0.000000 15 H 2.110044 3.092979 2.384599 1.099579 0.000000 16 H 2.199321 2.598059 3.120247 1.089045 1.844240 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 -0.123444 1.451837 0.394689 2 1 0 0.532543 0.906600 1.081750 3 1 0 -0.021748 2.535334 0.323836 4 6 0 -1.242054 0.838744 -0.117792 5 1 0 -2.006569 1.455033 -0.596698 6 6 0 -1.377241 -0.581572 -0.149297 7 1 0 -2.237883 -1.019893 -0.660723 8 6 0 -0.414428 -1.424440 0.344912 9 1 0 0.378692 -1.101327 1.034674 10 1 0 -0.558324 -2.503570 0.228277 11 6 0 1.472879 0.563723 -0.298290 12 1 0 0.880072 1.159319 -0.989037 13 1 0 2.333304 1.031435 0.188582 14 6 0 1.332314 -0.798150 -0.198795 15 1 0 2.110177 -1.336371 0.361848 16 1 0 0.701574 -1.427409 -0.825067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6741637 4.1344820 2.4075842 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7519747629 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000333 0.002535 -0.004987 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.231143195636 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0107 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 -0.035847764 -0.006385217 0.043233146 2 1 -0.041333366 -0.014406667 0.008355041 3 1 -0.000382625 -0.006123176 -0.002688843 4 6 -0.006049144 0.017111530 -0.001773977 5 1 0.002786937 0.000445701 0.005338504 6 6 -0.004843194 -0.020955280 -0.000635580 7 1 0.002213604 -0.000033101 0.005635724 8 6 -0.040463661 0.006715041 0.053785256 9 1 -0.052648707 0.003533990 0.013774338 10 1 -0.000960371 0.005781131 -0.003305673 11 6 0.035784785 0.025370782 -0.028804296 12 1 0.041885437 -0.001246573 -0.013138118 13 1 -0.000527214 -0.005951800 -0.002979210 14 6 0.052087314 -0.017170397 -0.057022270 15 1 -0.002677825 0.004435737 -0.004101844 16 1 0.050975793 0.008878301 -0.015672197 ------------------------------------------------------------------- Cartesian Forces: Max 0.057022270 RMS 0.023997414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052198290 RMS 0.011671524 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00876 0.00856 0.01534 0.01640 0.01770 Eigenvalues --- 0.01866 0.02179 0.02291 0.02520 0.02869 Eigenvalues --- 0.02946 0.03190 0.04169 0.04443 0.05161 Eigenvalues --- 0.05387 0.06138 0.06591 0.07541 0.07819 Eigenvalues --- 0.08131 0.08851 0.09500 0.09830 0.10962 Eigenvalues --- 0.11141 0.12229 0.15898 0.26234 0.27076 Eigenvalues --- 0.29116 0.34276 0.37341 0.40832 0.40900 Eigenvalues --- 0.41464 0.41760 0.42039 0.42492 0.66896 Eigenvalues --- 0.69451 0.77516 Eigenvectors required to have negative eigenvalues: R14 D37 D38 A20 A7 1 -0.34238 -0.28170 0.27655 -0.25314 0.24998 A26 A3 D5 A32 A19 1 0.24775 -0.24387 0.21482 0.21227 0.19268 RFO step: Lambda0=2.853578179D-03 Lambda=-7.32413997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.02180658 RMS(Int)= 0.00031881 Iteration 2 RMS(Cart)= 0.00029975 RMS(Int)= 0.00012700 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06979 0.01348 0.00000 -0.00069 -0.00062 2.06917 R2 2.06087 0.00592 0.00000 0.00439 0.00439 2.06526 R3 2.59781 0.00627 0.00000 0.00298 0.00308 2.60089 R4 3.27709 0.05112 0.00000 0.13146 0.13146 3.40854 R5 3.22159 0.04785 0.00000 0.12848 0.12854 3.35013 R6 2.06460 0.00513 0.00000 0.00524 0.00524 2.06984 R7 2.69680 -0.01261 0.00000 -0.01124 -0.01131 2.68548 R8 2.06524 0.00518 0.00000 0.00552 0.00552 2.07077 R9 2.59222 0.00643 0.00000 -0.00006 -0.00023 2.59199 R10 2.07802 0.01176 0.00000 -0.00177 -0.00193 2.07609 R11 2.06908 0.00563 0.00000 0.00291 0.00291 2.07199 R12 3.05547 0.05220 0.00000 0.13062 0.13036 3.18583 R13 3.00149 0.04431 0.00000 0.11882 0.11863 3.12012 R14 3.61981 0.02540 0.00000 0.12623 0.12666 3.74647 R15 2.05563 0.01544 0.00000 0.00003 0.00012 2.05575 R16 2.06675 0.00572 0.00000 0.00441 0.00441 2.07117 R17 2.59406 0.00332 0.00000 0.00021 0.00029 2.59435 R18 2.07790 0.00617 0.00000 0.00277 0.00277 2.08068 R19 2.05800 0.01217 0.00000 -0.00043 -0.00054 2.05746 A1 2.07086 -0.00350 0.00000 -0.01011 -0.01024 2.06062 A2 2.09345 0.00199 0.00000 0.00382 0.00381 2.09726 A3 1.64083 -0.00605 0.00000 0.03964 0.03951 1.68035 A4 2.08834 0.00144 0.00000 -0.00012 -0.00031 2.08803 A5 1.63262 0.00006 0.00000 -0.01323 -0.01310 1.61952 A6 1.66914 0.00613 0.00000 -0.00223 -0.00229 1.66685 A7 1.49340 0.00663 0.00000 -0.04029 -0.04021 1.45319 A8 2.07286 0.00003 0.00000 0.00123 0.00121 2.07408 A9 2.12843 0.00631 0.00000 0.00253 0.00253 2.13096 A10 2.07767 -0.00641 0.00000 -0.00450 -0.00452 2.07315 A11 2.07613 -0.00546 0.00000 -0.00442 -0.00429 2.07184 A12 2.13778 0.00428 0.00000 0.00139 0.00111 2.13889 A13 2.06564 0.00106 0.00000 0.00234 0.00246 2.06810 A14 2.15517 0.00070 0.00000 0.00048 0.00040 2.15557 A15 2.06573 0.00348 0.00000 0.00521 0.00530 2.07103 A16 1.79762 0.00696 0.00000 0.00725 0.00718 1.80480 A17 2.03891 -0.00336 0.00000 -0.00721 -0.00722 2.03169 A18 1.58262 0.00248 0.00000 -0.01409 -0.01399 1.56862 A19 1.57280 0.01365 0.00000 -0.01392 -0.01390 1.55890 A20 1.67430 -0.00549 0.00000 0.04177 0.04165 1.71595 A21 1.55836 0.00076 0.00000 -0.02049 -0.02033 1.53803 A22 1.65528 0.00237 0.00000 0.00300 0.00284 1.65812 A23 2.06834 -0.00221 0.00000 -0.01062 -0.01061 2.05773 A24 2.13344 -0.00300 0.00000 0.00433 0.00411 2.13755 A25 2.06300 0.00576 0.00000 0.00091 0.00074 2.06373 A26 1.47167 0.00466 0.00000 -0.04175 -0.04163 1.43004 A27 1.88298 0.00029 0.00000 -0.00524 -0.00517 1.87781 A28 1.50609 0.00334 0.00000 -0.01160 -0.01156 1.49453 A29 2.03771 0.00651 0.00000 0.00504 0.00502 2.04272 A30 2.20293 -0.00273 0.00000 -0.00115 -0.00107 2.20186 A31 2.00435 -0.00158 0.00000 -0.00447 -0.00453 1.99982 A32 1.55337 0.00967 0.00000 -0.02019 -0.02007 1.53330 D1 -1.72325 0.00204 0.00000 -0.00933 -0.00904 -1.73229 D2 1.68209 0.00216 0.00000 0.01784 0.01807 1.70016 D3 -0.04333 -0.00171 0.00000 -0.00373 -0.00375 -0.04707 D4 2.88473 0.00056 0.00000 -0.02794 -0.02797 2.85676 D5 -0.35644 -0.00063 0.00000 -0.03695 -0.03696 -0.39340 D6 0.00953 0.00143 0.00000 0.00100 0.00105 0.01058 D7 3.05154 0.00023 0.00000 -0.00801 -0.00794 3.04361 D8 -1.68922 -0.00249 0.00000 0.01771 0.01767 -1.67155 D9 1.35279 -0.00369 0.00000 0.00871 0.00868 1.36147 D10 0.06806 0.00320 0.00000 0.00865 0.00893 0.07699 D11 2.14628 -0.00099 0.00000 0.00129 0.00129 2.14757 D12 -2.03764 0.00127 0.00000 -0.00111 -0.00120 -2.03884 D13 0.06931 0.00329 0.00000 0.00886 0.00915 0.07846 D14 2.13914 0.00092 0.00000 -0.00233 -0.00246 2.13669 D15 -2.08028 0.00685 0.00000 -0.00315 -0.00340 -2.08368 D16 -3.03128 0.00071 0.00000 0.00626 0.00621 -3.02507 D17 0.01730 -0.00088 0.00000 -0.00247 -0.00252 0.01478 D18 0.01047 -0.00014 0.00000 -0.00245 -0.00246 0.00801 D19 3.05904 -0.00172 0.00000 -0.01119 -0.01119 3.04785 D20 0.30574 -0.00306 0.00000 0.02329 0.02320 0.32894 D21 -3.07409 0.00062 0.00000 0.01474 0.01474 -3.05935 D22 -1.36449 0.00864 0.00000 0.00394 0.00403 -1.36045 D23 -2.92834 -0.00497 0.00000 0.01426 0.01415 -2.91419 D24 -0.02498 -0.00129 0.00000 0.00571 0.00568 -0.01930 D25 1.68462 0.00672 0.00000 -0.00509 -0.00502 1.67960 D26 -1.59866 0.00055 0.00000 -0.01251 -0.01244 -1.61110 D27 1.77779 -0.00393 0.00000 -0.00562 -0.00570 1.77208 D28 1.84370 -0.00471 0.00000 -0.01512 -0.01529 1.82840 D29 -2.35635 0.00057 0.00000 -0.01251 -0.01262 -2.36897 D30 1.91294 -0.01059 0.00000 -0.01635 -0.01652 1.89642 D31 -2.32924 -0.00260 0.00000 -0.01533 -0.01540 -2.34464 D32 -0.04384 -0.00168 0.00000 -0.00387 -0.00390 -0.04774 D33 -1.65684 0.00074 0.00000 -0.00195 -0.00165 -1.65849 D34 1.69353 -0.00308 0.00000 0.02810 0.02834 1.72187 D35 0.04408 0.00428 0.00000 0.01590 0.01591 0.05998 D36 -1.61343 -0.00221 0.00000 0.03052 0.03047 -1.58296 D37 1.83820 -0.01082 0.00000 0.03348 0.03343 1.87164 D38 -1.70363 0.00990 0.00000 -0.03701 -0.03702 -1.74066 D39 2.92205 0.00342 0.00000 -0.02239 -0.02246 2.89959 D40 0.09050 -0.00519 0.00000 -0.01943 -0.01950 0.07100 D41 1.64613 0.00701 0.00000 -0.00573 -0.00565 1.64048 D42 -0.01138 0.00052 0.00000 0.00889 0.00892 -0.00246 D43 -2.84293 -0.00809 0.00000 0.01185 0.01188 -2.83105 D44 -1.73467 0.00837 0.00000 -0.00216 -0.00226 -1.73693 D45 1.71184 -0.00135 0.00000 -0.00070 -0.00082 1.71102 Item Value Threshold Converged? Maximum Force 0.052198 0.000450 NO RMS Force 0.011672 0.000300 NO Maximum Displacement 0.097238 0.001800 NO RMS Displacement 0.021848 0.001200 NO Predicted change in Energy=-2.389264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.614617 -0.246605 0.133963 2 1 0 3.994002 0.156555 -0.673027 3 1 0 4.788843 -1.325232 0.158759 4 6 0 4.867078 0.509533 1.255927 5 1 0 5.249616 0.011663 2.153423 6 6 0 4.771510 1.927390 1.248128 7 1 0 5.090740 2.481361 2.138066 8 6 0 4.406352 2.636293 0.132127 9 1 0 3.882748 2.190874 -0.724850 10 1 0 4.428636 3.731704 0.174314 11 6 0 5.562230 0.547056 -1.401746 12 1 0 6.202663 0.080750 -0.656204 13 1 0 5.266882 -0.051767 -2.270898 14 6 0 5.342079 1.901593 -1.440942 15 1 0 4.879536 2.307310 -2.354043 16 1 0 5.810539 2.647326 -0.800766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094958 0.000000 3 H 1.092888 1.875988 0.000000 4 C 1.376330 2.146560 2.139219 0.000000 5 H 2.132638 3.096188 2.445053 1.095312 0.000000 6 C 2.447904 2.726025 3.430244 1.421096 2.172131 7 H 3.418322 3.809173 4.301040 2.171704 2.474850 8 C 2.890412 2.639585 3.980037 2.449144 3.418394 9 H 2.685981 2.038018 3.736947 2.778361 3.860277 10 H 3.982859 3.699809 5.069773 3.427026 4.292969 11 C 1.971363 1.772812 2.557101 2.747339 3.608823 12 H 1.803723 2.210026 2.154028 2.371474 2.967672 13 H 2.499354 2.053488 2.784506 3.593522 4.424810 14 C 2.761211 2.334987 3.643833 3.071899 4.062001 15 H 3.575310 2.869797 4.417891 4.032870 5.071903 16 H 3.267842 3.085460 4.212573 3.112919 3.998573 6 7 8 9 10 6 C 0.000000 7 H 1.095802 0.000000 8 C 1.371620 2.125131 0.000000 9 H 2.179899 3.120883 1.098621 0.000000 10 H 2.127484 2.420343 1.096450 1.865649 0.000000 11 C 3.090694 4.061293 2.837910 2.445605 3.729743 12 H 3.014093 3.848019 3.221646 3.136773 4.143236 13 H 4.067677 5.087900 3.706846 3.055410 4.582180 14 C 2.749057 3.634364 1.972288 1.651097 2.606289 15 H 3.623760 4.500438 2.552092 1.913482 2.936801 16 H 2.407458 3.030246 1.685869 1.982547 2.009059 11 12 13 14 15 11 C 0.000000 12 H 1.087855 0.000000 13 H 1.096014 1.870959 0.000000 14 C 1.372870 2.161455 2.123699 0.000000 15 H 2.114577 3.096917 2.392111 1.101047 0.000000 16 H 2.198628 2.600379 3.121210 1.088760 1.842565 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 -0.121454 1.449974 0.403772 2 1 0 0.502633 0.916598 1.128313 3 1 0 -0.005750 2.533861 0.324982 4 6 0 -1.239028 0.844663 -0.124349 5 1 0 -1.989512 1.465863 -0.624942 6 6 0 -1.388740 -0.568171 -0.155968 7 1 0 -2.247051 -0.994766 -0.687099 8 6 0 -0.442312 -1.422079 0.350446 9 1 0 0.332597 -1.113340 1.065404 10 1 0 -0.585863 -2.501577 0.222863 11 6 0 1.487234 0.554412 -0.300758 12 1 0 0.933170 1.144786 -1.027327 13 1 0 2.334404 1.029452 0.207067 14 6 0 1.349521 -0.807734 -0.198950 15 1 0 2.108288 -1.344830 0.391055 16 1 0 0.745754 -1.442448 -0.845480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6544268 4.0578308 2.3891399 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2488013566 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000154 0.003602 0.003480 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) = 0.206797322418 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0096 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 -0.032695340 -0.004747357 0.038895745 2 1 -0.034387786 -0.011879204 0.007236746 3 1 0.000022399 -0.004207761 -0.002519062 4 6 -0.004318891 0.009632749 -0.003559743 5 1 0.002274221 0.000603930 0.003695184 6 6 -0.003641205 -0.013473665 -0.002522310 7 1 0.001691227 -0.000373112 0.004000862 8 6 -0.036647296 0.006365833 0.047867428 9 1 -0.043609006 0.002893562 0.012233491 10 1 -0.000253286 0.003948946 -0.002991830 11 6 0.031435259 0.023663896 -0.024855260 12 1 0.035357924 -0.000563286 -0.011079570 13 1 -0.000825283 -0.004834018 -0.001291730 14 6 0.046178342 -0.017139773 -0.050374111 15 1 -0.002994946 0.003382938 -0.001920491 16 1 0.042413667 0.006726321 -0.012815350 ------------------------------------------------------------------- Cartesian Forces: Max 0.050374111 RMS 0.020760705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043993677 RMS 0.009784974 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00855 0.01531 0.01633 0.01767 Eigenvalues --- 0.01856 0.02165 0.02283 0.02503 0.02804 Eigenvalues --- 0.02931 0.03176 0.04096 0.04312 0.04888 Eigenvalues --- 0.05336 0.06026 0.06227 0.07343 0.07761 Eigenvalues --- 0.08058 0.08304 0.09393 0.09795 0.10558 Eigenvalues --- 0.11124 0.12165 0.15859 0.26144 0.26894 Eigenvalues --- 0.28897 0.34008 0.37140 0.40832 0.40896 Eigenvalues --- 0.41445 0.41755 0.41965 0.42469 0.66851 Eigenvalues --- 0.69401 0.77517 Eigenvectors required to have negative eigenvalues: R14 D37 D38 A20 A7 1 -0.31581 -0.28927 0.27592 -0.24552 0.24425 A26 A3 D5 A32 D39 1 0.24015 -0.23813 0.22006 0.21838 0.20373 RFO step: Lambda0=1.381447920D-02 Lambda=-6.61656201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.02360429 RMS(Int)= 0.00065536 Iteration 2 RMS(Cart)= 0.00066139 RMS(Int)= 0.00026705 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00026705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.01044 0.00000 -0.00111 -0.00107 2.06811 R2 2.06526 0.00410 0.00000 0.00366 0.00366 2.06892 R3 2.60089 0.00205 0.00000 0.00623 0.00616 2.60704 R4 3.40854 0.04352 0.00000 0.10320 0.10303 3.51158 R5 3.35013 0.04072 0.00000 0.10028 0.10050 3.45063 R6 2.06984 0.00355 0.00000 0.00277 0.00277 2.07261 R7 2.68548 -0.00783 0.00000 -0.01269 -0.01295 2.67253 R8 2.07077 0.00355 0.00000 0.00288 0.00288 2.07365 R9 2.59199 0.00280 0.00000 0.00520 0.00500 2.59698 R10 2.07609 0.00925 0.00000 -0.00042 -0.00038 2.07571 R11 2.07199 0.00382 0.00000 0.00235 0.00235 2.07434 R12 3.18583 0.04399 0.00000 0.10827 0.10815 3.29398 R13 3.12012 0.03793 0.00000 0.08549 0.08564 3.20576 R14 3.74647 0.02136 0.00000 0.14906 0.14894 3.89541 R15 2.05575 0.01194 0.00000 -0.00160 -0.00146 2.05429 R16 2.07117 0.00389 0.00000 0.00412 0.00412 2.07528 R17 2.59435 -0.00015 0.00000 0.00856 0.00882 2.60317 R18 2.08068 0.00410 0.00000 0.00300 0.00300 2.08367 R19 2.05746 0.00974 0.00000 0.00046 0.00070 2.05816 A1 2.06062 -0.00288 0.00000 -0.00743 -0.00798 2.05264 A2 2.09726 0.00191 0.00000 -0.00025 -0.00068 2.09658 A3 1.68035 -0.00530 0.00000 0.06972 0.06954 1.74989 A4 2.08803 0.00114 0.00000 -0.00696 -0.00742 2.08062 A5 1.61952 -0.00004 0.00000 -0.01303 -0.01300 1.60652 A6 1.66685 0.00467 0.00000 -0.00650 -0.00659 1.66026 A7 1.45319 0.00570 0.00000 -0.07138 -0.07122 1.38197 A8 2.07408 -0.00007 0.00000 -0.00207 -0.00194 2.07213 A9 2.13096 0.00515 0.00000 -0.00212 -0.00251 2.12845 A10 2.07315 -0.00513 0.00000 0.00269 0.00283 2.07598 A11 2.07184 -0.00432 0.00000 0.00227 0.00247 2.07431 A12 2.13889 0.00329 0.00000 -0.00198 -0.00250 2.13639 A13 2.06810 0.00092 0.00000 -0.00160 -0.00138 2.06672 A14 2.15557 0.00031 0.00000 0.00063 0.00032 2.15590 A15 2.07103 0.00310 0.00000 -0.00169 -0.00172 2.06931 A16 1.80480 0.00489 0.00000 0.01472 0.01462 1.81942 A17 2.03169 -0.00247 0.00000 -0.00575 -0.00587 2.02582 A18 1.56862 0.00216 0.00000 -0.02205 -0.02181 1.54681 A19 1.55890 0.01171 0.00000 -0.04095 -0.04114 1.51776 A20 1.71595 -0.00475 0.00000 0.07329 0.07302 1.78897 A21 1.53803 0.00046 0.00000 -0.02825 -0.02814 1.50989 A22 1.65812 0.00192 0.00000 0.00291 0.00260 1.66072 A23 2.05773 -0.00203 0.00000 -0.00630 -0.00635 2.05138 A24 2.13755 -0.00208 0.00000 0.00527 0.00421 2.14176 A25 2.06373 0.00476 0.00000 -0.01111 -0.01161 2.05212 A26 1.43004 0.00413 0.00000 -0.07223 -0.07199 1.35805 A27 1.87781 0.00031 0.00000 -0.00532 -0.00541 1.87241 A28 1.49453 0.00250 0.00000 -0.01287 -0.01281 1.48172 A29 2.04272 0.00552 0.00000 -0.00776 -0.00800 2.03473 A30 2.20186 -0.00229 0.00000 0.00422 0.00429 2.20615 A31 1.99982 -0.00114 0.00000 -0.00565 -0.00607 1.99376 A32 1.53330 0.00862 0.00000 -0.05174 -0.05159 1.48171 D1 -1.73229 0.00218 0.00000 -0.02530 -0.02502 -1.75730 D2 1.70016 0.00138 0.00000 0.03161 0.03178 1.73194 D3 -0.04707 -0.00128 0.00000 -0.00322 -0.00339 -0.05046 D4 2.85676 0.00103 0.00000 -0.04919 -0.04908 2.80768 D5 -0.39340 0.00017 0.00000 -0.06538 -0.06522 -0.45862 D6 0.01058 0.00089 0.00000 0.00866 0.00868 0.01927 D7 3.04361 0.00003 0.00000 -0.00753 -0.00746 3.03615 D8 -1.67155 -0.00196 0.00000 0.02871 0.02866 -1.64289 D9 1.36147 -0.00283 0.00000 0.01252 0.01252 1.37399 D10 0.07699 0.00259 0.00000 0.00778 0.00825 0.08524 D11 2.14757 -0.00094 0.00000 0.00634 0.00652 2.15409 D12 -2.03884 0.00072 0.00000 -0.00325 -0.00335 -2.04219 D13 0.07846 0.00268 0.00000 0.00805 0.00855 0.08701 D14 2.13669 0.00050 0.00000 0.00046 0.00011 2.13680 D15 -2.08368 0.00533 0.00000 -0.01298 -0.01369 -2.09737 D16 -3.02507 0.00042 0.00000 0.01176 0.01177 -3.01330 D17 0.01478 -0.00080 0.00000 -0.00360 -0.00357 0.01120 D18 0.00801 -0.00014 0.00000 -0.00471 -0.00469 0.00332 D19 3.04785 -0.00136 0.00000 -0.02008 -0.02004 3.02782 D20 0.32894 -0.00346 0.00000 0.05022 0.05007 0.37901 D21 -3.05935 0.00085 0.00000 0.01620 0.01611 -3.04324 D22 -1.36045 0.00721 0.00000 -0.00181 -0.00173 -1.36218 D23 -2.91419 -0.00497 0.00000 0.03510 0.03501 -2.87918 D24 -0.01930 -0.00066 0.00000 0.00108 0.00105 -0.01825 D25 1.67960 0.00570 0.00000 -0.01693 -0.01679 1.66280 D26 -1.61110 0.00130 0.00000 -0.02456 -0.02476 -1.63586 D27 1.77208 -0.00364 0.00000 0.00825 0.00791 1.78000 D28 1.82840 -0.00391 0.00000 -0.02374 -0.02370 1.80470 D29 -2.36897 0.00055 0.00000 -0.02955 -0.02968 -2.39865 D30 1.89642 -0.00849 0.00000 -0.01658 -0.01681 1.87961 D31 -2.34464 -0.00188 0.00000 -0.02923 -0.02953 -2.37417 D32 -0.04774 -0.00126 0.00000 -0.00351 -0.00371 -0.05145 D33 -1.65849 0.00109 0.00000 -0.00940 -0.00905 -1.66754 D34 1.72187 -0.00273 0.00000 0.05123 0.05195 1.77382 D35 0.05998 0.00364 0.00000 0.01690 0.01691 0.07689 D36 -1.58296 -0.00142 0.00000 0.03766 0.03754 -1.54542 D37 1.87164 -0.00955 0.00000 0.07502 0.07508 1.94672 D38 -1.74066 0.00859 0.00000 -0.07493 -0.07499 -1.81565 D39 2.89959 0.00352 0.00000 -0.05418 -0.05436 2.84523 D40 0.07100 -0.00460 0.00000 -0.01682 -0.01681 0.05418 D41 1.64048 0.00564 0.00000 -0.01474 -0.01465 1.62583 D42 -0.00246 0.00058 0.00000 0.00602 0.00598 0.00353 D43 -2.83105 -0.00755 0.00000 0.04338 0.04353 -2.78752 D44 -1.73693 0.00690 0.00000 -0.01357 -0.01420 -1.75114 D45 1.71102 -0.00210 0.00000 0.02339 0.02294 1.73396 Item Value Threshold Converged? Maximum Force 0.043994 0.000450 NO RMS Force 0.009785 0.000300 NO Maximum Displacement 0.106687 0.001800 NO RMS Displacement 0.023732 0.001200 NO Predicted change in Energy=-1.360865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.608154 -0.239160 0.119389 2 1 0 3.941268 0.145743 -0.658306 3 1 0 4.791701 -1.318254 0.141882 4 6 0 4.857336 0.509887 1.250803 5 1 0 5.251760 0.004944 2.140964 6 6 0 4.761374 1.920870 1.250383 7 1 0 5.087313 2.473994 2.140295 8 6 0 4.402797 2.634345 0.131912 9 1 0 3.846182 2.202207 -0.710680 10 1 0 4.438689 3.730610 0.174857 11 6 0 5.571846 0.545987 -1.376137 12 1 0 6.259120 0.092609 -0.666309 13 1 0 5.264270 -0.056939 -2.240951 14 6 0 5.351078 1.904452 -1.434869 15 1 0 4.874751 2.287691 -2.352496 16 1 0 5.850428 2.666818 -0.838504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094394 0.000000 3 H 1.094823 1.872652 0.000000 4 C 1.379587 2.148600 2.139185 0.000000 5 H 2.135551 3.094047 2.441072 1.096779 0.000000 6 C 2.443021 2.732534 3.423684 1.414242 2.168959 7 H 3.416849 3.816588 4.296764 2.168364 2.474520 8 C 2.880861 2.651527 3.971698 2.443735 3.416251 9 H 2.688846 2.059327 3.743596 2.780970 3.864645 10 H 3.973773 3.713874 5.061298 3.421401 4.290367 11 C 1.944674 1.825995 2.527529 2.722617 3.572839 12 H 1.858246 2.318474 2.190211 2.411315 2.983829 13 H 2.456603 2.072722 2.737175 3.560792 4.382369 14 C 2.750041 2.384045 3.631099 3.066174 4.050256 15 H 3.544893 2.886106 4.385391 4.018041 5.054132 16 H 3.302350 3.167519 4.238261 3.162876 4.039951 6 7 8 9 10 6 C 0.000000 7 H 1.097327 0.000000 8 C 1.374263 2.127881 0.000000 9 H 2.182313 3.121271 1.098419 0.000000 10 H 2.129799 2.421311 1.097693 1.863131 0.000000 11 C 3.073398 4.039465 2.828803 2.482703 3.719066 12 H 3.042941 3.862791 3.247077 3.205408 4.154104 13 H 4.044014 5.062831 3.689936 3.075133 4.567630 14 C 2.749290 3.629841 1.971492 1.696414 2.599716 15 H 3.623279 4.501674 2.552488 1.939284 2.942733 16 H 2.471017 3.081034 1.743100 2.061360 2.037538 11 12 13 14 15 11 C 0.000000 12 H 1.087084 0.000000 13 H 1.098193 1.868579 0.000000 14 C 1.377539 2.167487 2.122348 0.000000 15 H 2.114887 3.094848 2.379382 1.102633 0.000000 16 H 2.205579 2.612132 3.119181 1.089129 1.840612 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 -0.093330 1.442269 0.408686 2 1 0 0.482363 0.921061 1.179802 3 1 0 0.040343 2.525350 0.320907 4 6 0 -1.223007 0.857822 -0.125647 5 1 0 -1.951532 1.494260 -0.642484 6 6 0 -1.396071 -0.545436 -0.157215 7 1 0 -2.253718 -0.961039 -0.701129 8 6 0 -0.460848 -1.414479 0.351432 9 1 0 0.289741 -1.127698 1.100363 10 1 0 -0.614446 -2.492198 0.210509 11 6 0 1.475156 0.540863 -0.304810 12 1 0 0.977125 1.122726 -1.076271 13 1 0 2.317636 1.010092 0.220623 14 6 0 1.338583 -0.825747 -0.198319 15 1 0 2.090051 -1.350414 0.414722 16 1 0 0.779536 -1.473884 -0.871808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6504387 4.0753597 2.4054664 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1785166010 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000049 0.001425 0.006341 Ang= 0.74 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) = 0.192137393260 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0089 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 -0.027443386 -0.003026526 0.020548550 2 1 -0.032935992 -0.010555732 0.007279504 3 1 0.000231248 -0.003163145 -0.002618550 4 6 -0.001902651 0.015063789 0.001295842 5 1 0.001536113 0.000774789 0.003041533 6 6 -0.000325877 -0.017469709 0.000412962 7 1 0.001040400 -0.000609074 0.003308635 8 6 -0.032144694 0.004820942 0.031052160 9 1 -0.040069552 0.002694307 0.012151843 10 1 0.000426662 0.002758741 -0.003092016 11 6 0.024779357 0.011216919 -0.012343722 12 1 0.033899237 0.000553352 -0.010738573 13 1 -0.000079082 -0.004256010 -0.000794753 14 6 0.037702800 -0.006686651 -0.036846876 15 1 -0.003424934 0.003075788 -0.000234646 16 1 0.038710351 0.004808220 -0.012421895 ------------------------------------------------------------------- Cartesian Forces: Max 0.040069552 RMS 0.016775700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035285140 RMS 0.007818035 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04781 0.00855 0.01523 0.01622 0.01762 Eigenvalues --- 0.01852 0.02173 0.02273 0.02489 0.02880 Eigenvalues --- 0.02929 0.03151 0.04125 0.04318 0.05041 Eigenvalues --- 0.05262 0.06060 0.06431 0.07389 0.07714 Eigenvalues --- 0.08026 0.08898 0.09506 0.09728 0.10741 Eigenvalues --- 0.11094 0.12130 0.15776 0.25850 0.26513 Eigenvalues --- 0.28496 0.33881 0.37085 0.40828 0.40888 Eigenvalues --- 0.41441 0.41748 0.41961 0.42444 0.66775 Eigenvalues --- 0.69303 0.77320 Eigenvectors required to have negative eigenvalues: R14 D37 D38 A7 A3 1 0.30918 0.28076 -0.27573 -0.26496 0.26145 A20 A26 A32 A19 D5 1 0.25839 -0.25493 -0.21181 -0.20307 -0.20285 RFO step: Lambda0=1.382323982D-04 Lambda=-4.52087902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.02352109 RMS(Int)= 0.00029757 Iteration 2 RMS(Cart)= 0.00026038 RMS(Int)= 0.00010510 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06811 0.00593 0.00000 -0.00222 -0.00218 2.06592 R2 2.06892 0.00310 0.00000 0.00260 0.00260 2.07151 R3 2.60704 0.00651 0.00000 0.00159 0.00167 2.60872 R4 3.51158 0.03529 0.00000 0.14335 0.14338 3.65496 R5 3.45063 0.03375 0.00000 0.14250 0.14249 3.59312 R6 2.07261 0.00266 0.00000 0.00439 0.00439 2.07700 R7 2.67253 -0.01166 0.00000 -0.01586 -0.01588 2.65666 R8 2.07365 0.00269 0.00000 0.00465 0.00465 2.07830 R9 2.59698 0.00577 0.00000 -0.00391 -0.00401 2.59297 R10 2.07571 0.00408 0.00000 -0.00592 -0.00606 2.06965 R11 2.07434 0.00265 0.00000 0.00001 0.00001 2.07435 R12 3.29398 0.03464 0.00000 0.13225 0.13219 3.42618 R13 3.20576 0.03120 0.00000 0.13652 0.13655 3.34231 R14 3.89541 0.01998 0.00000 0.09340 0.09346 3.98887 R15 2.05429 0.00731 0.00000 0.00112 0.00119 2.05548 R16 2.07528 0.00298 0.00000 0.00183 0.00183 2.07711 R17 2.60317 0.00497 0.00000 -0.00604 -0.00602 2.59716 R18 2.08367 0.00274 0.00000 -0.00121 -0.00121 2.08246 R19 2.05816 0.00439 0.00000 -0.00358 -0.00364 2.05452 A1 2.05264 -0.00264 0.00000 -0.01173 -0.01174 2.04089 A2 2.09658 0.00141 0.00000 0.00858 0.00870 2.10528 A3 1.74989 -0.00101 0.00000 0.01632 0.01626 1.76615 A4 2.08062 0.00118 0.00000 0.00506 0.00493 2.08554 A5 1.60652 -0.00091 0.00000 -0.01378 -0.01368 1.59283 A6 1.66026 0.00206 0.00000 -0.00835 -0.00836 1.65190 A7 1.38197 0.00134 0.00000 -0.01552 -0.01550 1.36647 A8 2.07213 0.00034 0.00000 0.00202 0.00197 2.07410 A9 2.12845 0.00394 0.00000 0.00695 0.00706 2.13551 A10 2.07598 -0.00429 0.00000 -0.00861 -0.00867 2.06731 A11 2.07431 -0.00373 0.00000 -0.00751 -0.00746 2.06685 A12 2.13639 0.00264 0.00000 0.00248 0.00240 2.13879 A13 2.06672 0.00103 0.00000 0.00515 0.00518 2.07190 A14 2.15590 0.00029 0.00000 -0.00313 -0.00349 2.15241 A15 2.06931 0.00275 0.00000 0.01394 0.01392 2.08323 A16 1.81942 0.00202 0.00000 -0.01591 -0.01569 1.80374 A17 2.02582 -0.00218 0.00000 -0.00396 -0.00393 2.02189 A18 1.54681 0.00112 0.00000 -0.00039 -0.00048 1.54634 A19 1.51776 0.00683 0.00000 0.01383 0.01386 1.53162 A20 1.78897 -0.00091 0.00000 0.01570 0.01567 1.80464 A21 1.50989 -0.00025 0.00000 -0.01084 -0.01071 1.49918 A22 1.66072 0.00060 0.00000 -0.00446 -0.00447 1.65626 A23 2.05138 -0.00209 0.00000 -0.01350 -0.01350 2.03788 A24 2.14176 -0.00164 0.00000 0.00066 0.00076 2.14252 A25 2.05212 0.00403 0.00000 0.01269 0.01260 2.06473 A26 1.35805 0.00042 0.00000 -0.01677 -0.01670 1.34134 A27 1.87241 -0.00023 0.00000 -0.00398 -0.00383 1.86858 A28 1.48172 0.00098 0.00000 -0.01265 -0.01272 1.46900 A29 2.03473 0.00487 0.00000 0.02007 0.01998 2.05471 A30 2.20615 -0.00209 0.00000 -0.01146 -0.01172 2.19443 A31 1.99376 -0.00106 0.00000 0.00152 0.00137 1.99512 A32 1.48171 0.00508 0.00000 0.01453 0.01464 1.49635 D1 -1.75730 0.00148 0.00000 0.00927 0.00934 -1.74797 D2 1.73194 0.00144 0.00000 0.00235 0.00252 1.73445 D3 -0.05046 -0.00081 0.00000 -0.00064 -0.00064 -0.05110 D4 2.80768 -0.00037 0.00000 -0.00353 -0.00355 2.80413 D5 -0.45862 -0.00079 0.00000 -0.00082 -0.00084 -0.45946 D6 0.01927 0.00035 0.00000 -0.00726 -0.00729 0.01198 D7 3.03615 -0.00007 0.00000 -0.00456 -0.00458 3.03157 D8 -1.64289 0.00007 0.00000 0.01269 0.01264 -1.63025 D9 1.37399 -0.00035 0.00000 0.01539 0.01535 1.38934 D10 0.08524 0.00192 0.00000 0.00461 0.00467 0.08991 D11 2.15409 -0.00114 0.00000 -0.00826 -0.00836 2.14573 D12 -2.04219 0.00012 0.00000 -0.00563 -0.00566 -2.04785 D13 0.08701 0.00197 0.00000 0.00466 0.00471 0.09172 D14 2.13680 -0.00027 0.00000 -0.01082 -0.01089 2.12591 D15 -2.09737 0.00374 0.00000 0.00126 0.00120 -2.09617 D16 -3.01330 0.00010 0.00000 -0.00294 -0.00295 -3.01625 D17 0.01120 -0.00049 0.00000 -0.00143 -0.00148 0.00972 D18 0.00332 0.00000 0.00000 0.00051 0.00048 0.00380 D19 3.02782 -0.00059 0.00000 0.00202 0.00195 3.02977 D20 0.37901 -0.00225 0.00000 -0.01642 -0.01646 0.36256 D21 -3.04324 0.00108 0.00000 0.01235 0.01251 -3.03073 D22 -1.36218 0.00443 0.00000 0.00713 0.00706 -1.35512 D23 -2.87918 -0.00314 0.00000 -0.01572 -0.01580 -2.89498 D24 -0.01825 0.00019 0.00000 0.01304 0.01317 -0.00508 D25 1.66280 0.00354 0.00000 0.00782 0.00773 1.67053 D26 -1.63586 0.00104 0.00000 0.01157 0.01183 -1.62403 D27 1.78000 -0.00293 0.00000 -0.01919 -0.01885 1.76115 D28 1.80470 -0.00269 0.00000 -0.00225 -0.00212 1.80258 D29 -2.39865 0.00070 0.00000 0.01030 0.01043 -2.38822 D30 1.87961 -0.00635 0.00000 -0.01149 -0.01142 1.86819 D31 -2.37417 -0.00095 0.00000 0.00551 0.00554 -2.36863 D32 -0.05145 -0.00080 0.00000 -0.00063 -0.00063 -0.05208 D33 -1.66754 0.00049 0.00000 0.00685 0.00691 -1.66063 D34 1.77382 -0.00135 0.00000 0.00538 0.00543 1.77925 D35 0.07689 0.00329 0.00000 0.01663 0.01651 0.09340 D36 -1.54542 0.00062 0.00000 0.02669 0.02679 -1.51863 D37 1.94672 -0.00532 0.00000 -0.00966 -0.00966 1.93706 D38 -1.81565 0.00449 0.00000 0.00030 0.00019 -1.81546 D39 2.84523 0.00182 0.00000 0.01036 0.01046 2.85569 D40 0.05418 -0.00411 0.00000 -0.02599 -0.02599 0.02819 D41 1.62583 0.00363 0.00000 0.00305 0.00292 1.62875 D42 0.00353 0.00096 0.00000 0.01311 0.01320 0.01672 D43 -2.78752 -0.00497 0.00000 -0.02324 -0.02326 -2.81078 D44 -1.75114 0.00439 0.00000 0.00437 0.00450 -1.74664 D45 1.73396 -0.00247 0.00000 -0.03454 -0.03422 1.69974 Item Value Threshold Converged? Maximum Force 0.035285 0.000450 NO RMS Force 0.007818 0.000300 NO Maximum Displacement 0.081426 0.001800 NO RMS Displacement 0.023613 0.001200 NO Predicted change in Energy=-1.880020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.583147 -0.234693 0.127504 2 1 0 3.903710 0.138145 -0.643553 3 1 0 4.772488 -1.314309 0.142649 4 6 0 4.849519 0.517885 1.253728 5 1 0 5.258670 0.016241 2.141969 6 6 0 4.753127 1.920396 1.261543 7 1 0 5.094194 2.463553 2.154958 8 6 0 4.377283 2.640609 0.155739 9 1 0 3.821834 2.208540 -0.683476 10 1 0 4.420040 3.737016 0.187473 11 6 0 5.601778 0.544989 -1.396120 12 1 0 6.302208 0.098540 -0.693838 13 1 0 5.286889 -0.078366 -2.244899 14 6 0 5.378473 1.899373 -1.464181 15 1 0 4.877880 2.291872 -2.364035 16 1 0 5.876829 2.656015 -0.863226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093240 0.000000 3 H 1.096198 1.866149 0.000000 4 C 1.380473 2.153702 2.144146 0.000000 5 H 2.139478 3.099986 2.450309 1.099101 0.000000 6 C 2.441177 2.743596 3.422808 1.405841 2.157899 7 H 3.413541 3.828373 4.292449 2.158172 2.452867 8 C 2.882800 2.669356 3.974636 2.436092 3.407236 9 H 2.684524 2.072397 3.741215 2.768972 3.854064 10 H 3.975509 3.729487 5.063804 3.418209 4.285734 11 C 1.991719 1.901398 2.551964 2.754691 3.593796 12 H 1.934120 2.399352 2.244080 2.465597 3.022838 13 H 2.479514 2.127056 2.737252 3.575919 4.387979 14 C 2.778533 2.439319 3.643744 3.094403 4.069994 15 H 3.560642 2.923629 4.393076 4.029398 5.062368 16 H 3.318336 3.206419 4.242031 3.179380 4.047434 6 7 8 9 10 6 C 0.000000 7 H 1.099789 0.000000 8 C 1.372140 2.131240 0.000000 9 H 2.175645 3.120999 1.095212 0.000000 10 H 2.136512 2.438686 1.097699 1.858128 0.000000 11 C 3.110486 4.068007 2.880846 2.538398 3.754105 12 H 3.089066 3.894640 3.299883 3.256449 4.190200 13 H 4.071251 5.085000 3.739421 3.132788 4.607060 14 C 2.796618 3.673864 2.043514 1.768674 2.650186 15 H 3.646694 4.527424 2.592581 1.986569 2.967870 16 H 2.513660 3.123939 1.813055 2.110817 2.096370 11 12 13 14 15 11 C 0.000000 12 H 1.087712 0.000000 13 H 1.099160 1.862246 0.000000 14 C 1.374356 2.165575 2.128229 0.000000 15 H 2.124262 3.103059 2.408217 1.101992 0.000000 16 H 2.194552 2.598137 3.119918 1.087204 1.839274 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 -0.070762 1.441597 0.427769 2 1 0 0.469925 0.916506 1.219671 3 1 0 0.104689 2.519889 0.337471 4 6 0 -1.200636 0.887044 -0.139296 5 1 0 -1.897381 1.541574 -0.681661 6 6 0 -1.421551 -0.500914 -0.173369 7 1 0 -2.281406 -0.880227 -0.744600 8 6 0 -0.537295 -1.402472 0.363336 9 1 0 0.207009 -1.136804 1.121571 10 1 0 -0.708239 -2.476768 0.216331 11 6 0 1.521164 0.497753 -0.308353 12 1 0 1.061610 1.086137 -1.099386 13 1 0 2.354785 0.964530 0.235107 14 6 0 1.351588 -0.861665 -0.198446 15 1 0 2.053961 -1.415573 0.445173 16 1 0 0.780003 -1.487318 -0.879521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6268211 3.9431378 2.3702750 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5198023878 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.000170 0.005507 0.014674 Ang= -1.80 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) = 0.171610242504 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0080 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 -0.025565946 -0.002689467 0.030026424 2 1 -0.025510880 -0.007447945 0.004951381 3 1 0.000513090 -0.001831329 -0.001995493 4 6 -0.001852632 -0.005720199 -0.005314297 5 1 0.001614131 0.000392500 0.001599097 6 6 -0.002214513 0.001804429 -0.003884644 7 1 0.000909743 -0.000389880 0.001919661 8 6 -0.028840595 0.005624781 0.036143410 9 1 -0.031853586 0.001432520 0.008640252 10 1 0.000604964 0.001821323 -0.002206037 11 6 0.023163556 0.018993988 -0.017529528 12 1 0.026691229 0.000421016 -0.007534849 13 1 -0.001169568 -0.003150028 0.000521537 14 6 0.035635038 -0.015821483 -0.037554499 15 1 -0.003422526 0.001850619 0.000617592 16 1 0.031298496 0.004709154 -0.008400007 ------------------------------------------------------------------- Cartesian Forces: Max 0.037554499 RMS 0.015593826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031389074 RMS 0.006953232 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07039 0.00855 0.01551 0.01695 0.01743 Eigenvalues --- 0.01813 0.02191 0.02287 0.02423 0.02627 Eigenvalues --- 0.02908 0.03132 0.03315 0.04204 0.04574 Eigenvalues --- 0.05266 0.05680 0.06107 0.07127 0.07700 Eigenvalues --- 0.07967 0.08175 0.09354 0.09733 0.10476 Eigenvalues --- 0.11100 0.12099 0.15784 0.26092 0.26495 Eigenvalues --- 0.28386 0.33644 0.36891 0.40815 0.40888 Eigenvalues --- 0.41426 0.41745 0.41926 0.42440 0.66770 Eigenvalues --- 0.69311 0.77317 Eigenvectors required to have negative eigenvalues: D37 D38 A7 A3 A20 1 -0.26681 0.24651 0.22895 -0.22627 -0.21780 A26 A32 R4 A19 R13 1 0.21513 0.21345 0.21194 0.21051 0.20734 RFO step: Lambda0=1.802458491D-02 Lambda=-4.00991338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02489123 RMS(Int)= 0.00069659 Iteration 2 RMS(Cart)= 0.00073031 RMS(Int)= 0.00027386 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00027386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 0.00687 0.00000 -0.00096 -0.00089 2.06504 R2 2.07151 0.00186 0.00000 0.00315 0.00315 2.07466 R3 2.60872 -0.00309 0.00000 0.00930 0.00921 2.61792 R4 3.65496 0.03139 0.00000 0.09316 0.09306 3.74802 R5 3.59312 0.02968 0.00000 0.09565 0.09580 3.68892 R6 2.07700 0.00171 0.00000 0.00152 0.00152 2.07852 R7 2.65666 0.00428 0.00000 -0.00878 -0.00905 2.64761 R8 2.07830 0.00165 0.00000 0.00141 0.00141 2.07971 R9 2.59297 -0.00098 0.00000 0.00911 0.00892 2.60189 R10 2.06965 0.00620 0.00000 -0.00154 -0.00145 2.06820 R11 2.07435 0.00178 0.00000 0.00177 0.00177 2.07612 R12 3.42618 0.03095 0.00000 0.09564 0.09558 3.52176 R13 3.34231 0.02768 0.00000 0.07810 0.07835 3.42066 R14 3.98887 0.01602 0.00000 0.15420 0.15393 4.14279 R15 2.05548 0.00760 0.00000 -0.00075 -0.00066 2.05482 R16 2.07711 0.00172 0.00000 0.00331 0.00331 2.08042 R17 2.59716 -0.00336 0.00000 0.01381 0.01409 2.61125 R18 2.08246 0.00171 0.00000 0.00223 0.00223 2.08470 R19 2.05452 0.00692 0.00000 0.00006 0.00034 2.05486 A1 2.04089 -0.00182 0.00000 -0.00790 -0.00851 2.03238 A2 2.10528 0.00173 0.00000 -0.00115 -0.00161 2.10367 A3 1.76615 -0.00355 0.00000 0.07779 0.07768 1.84383 A4 2.08554 0.00052 0.00000 -0.00874 -0.00923 2.07632 A5 1.59283 -0.00015 0.00000 -0.01294 -0.01296 1.57987 A6 1.65190 0.00234 0.00000 -0.01344 -0.01363 1.63827 A7 1.36647 0.00370 0.00000 -0.07899 -0.07882 1.28766 A8 2.07410 -0.00018 0.00000 -0.00210 -0.00192 2.07218 A9 2.13551 0.00290 0.00000 -0.00474 -0.00518 2.13032 A10 2.06731 -0.00275 0.00000 0.00544 0.00563 2.07294 A11 2.06685 -0.00221 0.00000 0.00549 0.00573 2.07257 A12 2.13879 0.00148 0.00000 -0.00552 -0.00607 2.13272 A13 2.07190 0.00065 0.00000 -0.00127 -0.00103 2.07087 A14 2.15241 -0.00012 0.00000 -0.00031 -0.00059 2.15182 A15 2.08323 0.00227 0.00000 -0.00185 -0.00193 2.08130 A16 1.80374 0.00196 0.00000 0.00611 0.00597 1.80970 A17 2.02189 -0.00117 0.00000 -0.00508 -0.00523 2.01666 A18 1.54634 0.00154 0.00000 -0.01919 -0.01900 1.52734 A19 1.53162 0.00811 0.00000 -0.04831 -0.04848 1.48313 A20 1.80464 -0.00315 0.00000 0.07854 0.07831 1.88295 A21 1.49918 -0.00016 0.00000 -0.02608 -0.02600 1.47317 A22 1.65626 0.00149 0.00000 -0.00150 -0.00178 1.65448 A23 2.03788 -0.00154 0.00000 -0.00471 -0.00481 2.03307 A24 2.14252 -0.00067 0.00000 0.00117 -0.00006 2.14247 A25 2.06473 0.00284 0.00000 -0.01291 -0.01347 2.05125 A26 1.34134 0.00286 0.00000 -0.07762 -0.07747 1.26387 A27 1.86858 0.00055 0.00000 -0.00514 -0.00526 1.86332 A28 1.46900 0.00093 0.00000 -0.01465 -0.01461 1.45439 A29 2.05471 0.00351 0.00000 -0.00833 -0.00858 2.04612 A30 2.19443 -0.00132 0.00000 0.00265 0.00251 2.19693 A31 1.99512 -0.00051 0.00000 -0.00479 -0.00514 1.98998 A32 1.49635 0.00635 0.00000 -0.05632 -0.05621 1.44014 D1 -1.74797 0.00194 0.00000 -0.02594 -0.02567 -1.77363 D2 1.73445 0.00049 0.00000 0.03271 0.03290 1.76736 D3 -0.05110 -0.00061 0.00000 -0.00115 -0.00135 -0.05245 D4 2.80413 0.00121 0.00000 -0.05246 -0.05235 2.75178 D5 -0.45946 0.00069 0.00000 -0.06558 -0.06543 -0.52489 D6 0.01198 0.00016 0.00000 0.00747 0.00748 0.01946 D7 3.03157 -0.00036 0.00000 -0.00565 -0.00560 3.02598 D8 -1.63025 -0.00108 0.00000 0.03118 0.03110 -1.59916 D9 1.38934 -0.00160 0.00000 0.01807 0.01802 1.40736 D10 0.08991 0.00150 0.00000 0.00462 0.00504 0.09495 D11 2.14573 -0.00086 0.00000 0.00351 0.00372 2.14945 D12 -2.04785 -0.00018 0.00000 -0.00762 -0.00759 -2.05544 D13 0.09172 0.00155 0.00000 0.00475 0.00519 0.09692 D14 2.12591 -0.00019 0.00000 -0.00305 -0.00341 2.12250 D15 -2.09617 0.00260 0.00000 -0.01749 -0.01819 -2.11436 D16 -3.01625 0.00009 0.00000 0.00957 0.00959 -3.00666 D17 0.00972 -0.00072 0.00000 -0.00367 -0.00366 0.00606 D18 0.00380 -0.00025 0.00000 -0.00400 -0.00399 -0.00019 D19 3.02977 -0.00107 0.00000 -0.01724 -0.01724 3.01253 D20 0.36256 -0.00336 0.00000 0.04934 0.04922 0.41178 D21 -3.03073 0.00118 0.00000 0.01365 0.01358 -3.01715 D22 -1.35512 0.00484 0.00000 -0.00604 -0.00598 -1.36110 D23 -2.89498 -0.00436 0.00000 0.03649 0.03642 -2.85856 D24 -0.00508 0.00018 0.00000 0.00080 0.00078 -0.00431 D25 1.67053 0.00384 0.00000 -0.01890 -0.01879 1.65174 D26 -1.62403 0.00216 0.00000 -0.02227 -0.02245 -1.64648 D27 1.76115 -0.00268 0.00000 0.01186 0.01157 1.77272 D28 1.80258 -0.00261 0.00000 -0.01994 -0.01999 1.78260 D29 -2.38822 0.00034 0.00000 -0.02618 -0.02629 -2.41451 D30 1.86819 -0.00497 0.00000 -0.01200 -0.01213 1.85606 D31 -2.36863 -0.00099 0.00000 -0.02523 -0.02544 -2.39407 D32 -0.05208 -0.00061 0.00000 -0.00143 -0.00164 -0.05373 D33 -1.66063 0.00159 0.00000 -0.01059 -0.01028 -1.67091 D34 1.77925 -0.00131 0.00000 0.05446 0.05516 1.83441 D35 0.09340 0.00250 0.00000 0.01551 0.01541 0.10881 D36 -1.51863 -0.00006 0.00000 0.03825 0.03806 -1.48056 D37 1.93706 -0.00667 0.00000 0.08039 0.08037 2.01743 D38 -1.81546 0.00553 0.00000 -0.08046 -0.08042 -1.89589 D39 2.85569 0.00297 0.00000 -0.05771 -0.05777 2.79792 D40 0.02819 -0.00364 0.00000 -0.01557 -0.01546 0.01273 D41 1.62875 0.00330 0.00000 -0.01583 -0.01577 1.61298 D42 0.01672 0.00075 0.00000 0.00691 0.00688 0.02360 D43 -2.81078 -0.00586 0.00000 0.04905 0.04919 -2.76158 D44 -1.74664 0.00417 0.00000 -0.02063 -0.02125 -1.76789 D45 1.69974 -0.00288 0.00000 0.02088 0.02049 1.72023 Item Value Threshold Converged? Maximum Force 0.031389 0.000450 NO RMS Force 0.006953 0.000300 NO Maximum Displacement 0.104266 0.001800 NO RMS Displacement 0.025123 0.001200 NO Predicted change in Energy=-8.864444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.574776 -0.224340 0.106175 2 1 0 3.848535 0.130815 -0.629071 3 1 0 4.771587 -1.304365 0.116784 4 6 0 4.844402 0.517923 1.244387 5 1 0 5.266211 0.005987 2.121761 6 6 0 4.747763 1.915542 1.260975 7 1 0 5.096674 2.459737 2.151646 8 6 0 4.372485 2.638188 0.150709 9 1 0 3.782464 2.216774 -0.669106 10 1 0 4.425847 3.735111 0.180927 11 6 0 5.610990 0.541559 -1.360991 12 1 0 6.356865 0.110809 -0.697299 13 1 0 5.286639 -0.083966 -2.206877 14 6 0 5.385238 1.901947 -1.449223 15 1 0 4.872777 2.271035 -2.353739 16 1 0 5.914815 2.673049 -0.894824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092771 0.000000 3 H 1.097863 1.862275 0.000000 4 C 1.385345 2.156722 2.144184 0.000000 5 H 2.143297 3.097171 2.445733 1.099903 0.000000 6 C 2.437741 2.750661 3.417242 1.401054 2.157809 7 H 3.414762 3.835899 4.291249 2.158101 2.459781 8 C 2.870012 2.677592 3.962847 2.431945 3.407678 9 H 2.681017 2.087388 3.740910 2.770426 3.857203 10 H 3.962955 3.739028 5.051729 3.414151 4.287121 11 C 1.952669 1.952092 2.509154 2.715918 3.540518 12 H 1.983365 2.509338 2.275643 2.494681 3.024502 13 H 2.424182 2.145634 2.674706 3.531156 4.329620 14 C 2.756303 2.484152 3.620688 3.076290 4.044843 15 H 3.516657 2.933273 4.347092 4.002589 5.031434 16 H 3.345529 3.286806 4.260299 3.219717 4.078442 6 7 8 9 10 6 C 0.000000 7 H 1.100537 0.000000 8 C 1.376859 2.135426 0.000000 9 H 2.178935 3.121349 1.094446 0.000000 10 H 2.140319 2.441377 1.098636 1.855221 0.000000 11 C 3.083456 4.035164 2.866179 2.574598 3.739097 12 H 3.111449 3.901543 3.323330 3.326173 4.199485 13 H 4.039111 5.050073 3.715374 3.149712 4.585620 14 C 2.784194 3.655224 2.031626 1.810134 2.634068 15 H 3.634304 4.514890 2.580184 2.007415 2.961046 16 H 2.565794 3.161620 1.863635 2.192272 2.121849 11 12 13 14 15 11 C 0.000000 12 H 1.087365 0.000000 13 H 1.100912 1.860684 0.000000 14 C 1.381811 2.172009 2.127818 0.000000 15 H 2.126404 3.100466 2.395596 1.103173 0.000000 16 H 2.202923 2.607585 3.117245 1.087386 1.837360 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 -0.009260 1.429184 0.437169 2 1 0 0.466612 0.909756 1.272566 3 1 0 0.207303 2.501146 0.340736 4 6 0 -1.161279 0.922733 -0.142091 5 1 0 -1.817892 1.607201 -0.699003 6 6 0 -1.433791 -0.451107 -0.177489 7 1 0 -2.297031 -0.804655 -0.761442 8 6 0 -0.578535 -1.382917 0.366577 9 1 0 0.140147 -1.148764 1.158082 10 1 0 -0.778824 -2.451661 0.209507 11 6 0 1.509132 0.458830 -0.315037 12 1 0 1.119042 1.040301 -1.146953 13 1 0 2.348807 0.901658 0.242508 14 6 0 1.313230 -0.904060 -0.198598 15 1 0 1.998679 -1.457730 0.465180 16 1 0 0.776173 -1.533236 -0.904371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6213533 3.9885566 2.3997824 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5896425231 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.000224 0.000961 0.016186 Ang= -1.86 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) = 0.161715822440 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0075 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 -0.017443075 -0.000472199 0.008877889 2 1 -0.025870889 -0.006583876 0.005454071 3 1 0.000345126 -0.001354945 -0.001813933 4 6 -0.000183839 0.005184434 0.001191650 5 1 0.000803540 0.000617854 0.001282352 6 6 0.000958657 -0.007348694 -0.000166170 7 1 0.000261819 -0.000635738 0.001527233 8 6 -0.023357934 0.003675732 0.018561297 9 1 -0.031330049 0.001165027 0.008940653 10 1 0.001156047 0.000935800 -0.002216907 11 6 0.014092311 0.004803465 -0.002866551 12 1 0.026732254 0.001507486 -0.007874891 13 1 0.000133124 -0.002641478 0.000096900 14 6 0.026795428 -0.003910926 -0.023699010 15 1 -0.003501029 0.001661739 0.001713256 16 1 0.030408508 0.003396318 -0.009007840 ------------------------------------------------------------------- Cartesian Forces: Max 0.031330049 RMS 0.011672036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023169743 RMS 0.005139199 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10265 0.00854 0.01538 0.01638 0.01752 Eigenvalues --- 0.01826 0.02148 0.02260 0.02459 0.02773 Eigenvalues --- 0.02883 0.03109 0.03370 0.04190 0.04589 Eigenvalues --- 0.05170 0.05745 0.06036 0.07055 0.07627 Eigenvalues --- 0.07906 0.08266 0.09321 0.09658 0.10471 Eigenvalues --- 0.11070 0.12006 0.15689 0.25676 0.25975 Eigenvalues --- 0.27902 0.33508 0.36817 0.40809 0.40880 Eigenvalues --- 0.41419 0.41737 0.41916 0.42410 0.66693 Eigenvalues --- 0.69205 0.77102 Eigenvectors required to have negative eigenvalues: D37 D38 A7 A3 A20 1 0.26750 -0.25700 -0.25251 0.25199 0.23783 A26 A19 A32 R7 R14 1 -0.23676 -0.21659 -0.21246 -0.20642 0.20392 RFO step: Lambda0=8.527774761D-04 Lambda=-3.36460836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.02239801 RMS(Int)= 0.00029308 Iteration 2 RMS(Cart)= 0.00037313 RMS(Int)= 0.00011127 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06504 0.00348 0.00000 0.00017 0.00023 2.06527 R2 2.07466 0.00138 0.00000 0.00210 0.00210 2.07676 R3 2.61792 0.00329 0.00000 0.00370 0.00381 2.62173 R4 3.74802 0.02317 0.00000 0.12710 0.12721 3.87522 R5 3.68892 0.02281 0.00000 0.12916 0.12912 3.81804 R6 2.07852 0.00104 0.00000 0.00159 0.00159 2.08010 R7 2.64761 -0.00428 0.00000 -0.00106 -0.00105 2.64656 R8 2.07971 0.00100 0.00000 0.00167 0.00167 2.08138 R9 2.60189 0.00305 0.00000 0.00007 -0.00003 2.60186 R10 2.06820 0.00160 0.00000 -0.00476 -0.00492 2.06328 R11 2.07612 0.00093 0.00000 -0.00070 -0.00070 2.07542 R12 3.52176 0.02242 0.00000 0.12185 0.12173 3.64349 R13 3.42066 0.02144 0.00000 0.12528 0.12514 3.54580 R14 4.14279 0.01618 0.00000 0.12566 0.12593 4.26872 R15 2.05482 0.00430 0.00000 0.00326 0.00327 2.05810 R16 2.08042 0.00139 0.00000 0.00145 0.00145 2.08187 R17 2.61125 0.00323 0.00000 0.00056 0.00056 2.61181 R18 2.08470 0.00078 0.00000 -0.00176 -0.00176 2.08294 R19 2.05486 0.00225 0.00000 -0.00121 -0.00134 2.05352 A1 2.03238 -0.00167 0.00000 -0.01008 -0.01007 2.02230 A2 2.10367 0.00095 0.00000 0.00501 0.00505 2.10872 A3 1.84383 0.00177 0.00000 0.04540 0.04534 1.88917 A4 2.07632 0.00050 0.00000 -0.00079 -0.00097 2.07534 A5 1.57987 -0.00110 0.00000 -0.01418 -0.01410 1.56577 A6 1.63827 -0.00017 0.00000 -0.01732 -0.01739 1.62088 A7 1.28766 -0.00158 0.00000 -0.04467 -0.04464 1.24301 A8 2.07218 0.00027 0.00000 0.00239 0.00237 2.07456 A9 2.13032 0.00198 0.00000 0.00084 0.00088 2.13121 A10 2.07294 -0.00226 0.00000 -0.00342 -0.00345 2.06949 A11 2.07257 -0.00203 0.00000 -0.00315 -0.00307 2.06951 A12 2.13272 0.00127 0.00000 -0.00216 -0.00234 2.13039 A13 2.07087 0.00072 0.00000 0.00508 0.00515 2.07602 A14 2.15182 -0.00011 0.00000 -0.00395 -0.00408 2.14774 A15 2.08130 0.00179 0.00000 0.00891 0.00892 2.09021 A16 1.80970 -0.00056 0.00000 -0.02125 -0.02119 1.78852 A17 2.01666 -0.00099 0.00000 -0.00105 -0.00102 2.01564 A18 1.52734 0.00037 0.00000 -0.00499 -0.00500 1.52234 A19 1.48313 0.00274 0.00000 -0.00929 -0.00930 1.47383 A20 1.88295 0.00158 0.00000 0.04404 0.04402 1.92697 A21 1.47317 -0.00084 0.00000 -0.01680 -0.01666 1.45651 A22 1.65448 0.00006 0.00000 -0.00537 -0.00540 1.64908 A23 2.03307 -0.00139 0.00000 -0.00824 -0.00817 2.02490 A24 2.14247 -0.00106 0.00000 -0.00533 -0.00552 2.13694 A25 2.05125 0.00227 0.00000 0.00529 0.00512 2.05638 A26 1.26387 -0.00183 0.00000 -0.04428 -0.04427 1.21960 A27 1.86332 -0.00021 0.00000 -0.00519 -0.00503 1.85829 A28 1.45439 -0.00053 0.00000 -0.02203 -0.02207 1.43232 A29 2.04612 0.00298 0.00000 0.01245 0.01241 2.05853 A30 2.19693 -0.00151 0.00000 -0.01211 -0.01223 2.18470 A31 1.98998 -0.00035 0.00000 0.00561 0.00563 1.99561 A32 1.44014 0.00210 0.00000 -0.00872 -0.00871 1.43143 D1 -1.77363 0.00073 0.00000 -0.00139 -0.00122 -1.77485 D2 1.76736 0.00122 0.00000 0.01468 0.01491 1.78226 D3 -0.05245 -0.00020 0.00000 0.00312 0.00296 -0.04950 D4 2.75178 -0.00103 0.00000 -0.02128 -0.02132 2.73046 D5 -0.52489 -0.00123 0.00000 -0.02317 -0.02321 -0.54810 D6 0.01946 -0.00004 0.00000 -0.00278 -0.00274 0.01671 D7 3.02598 -0.00024 0.00000 -0.00467 -0.00463 3.02134 D8 -1.59916 0.00127 0.00000 0.02321 0.02314 -1.57602 D9 1.40736 0.00107 0.00000 0.02133 0.02125 1.42861 D10 0.09495 0.00076 0.00000 -0.00238 -0.00227 0.09268 D11 2.14945 -0.00107 0.00000 -0.01038 -0.01049 2.13895 D12 -2.05544 -0.00067 0.00000 -0.01317 -0.01304 -2.06847 D13 0.09692 0.00077 0.00000 -0.00249 -0.00237 0.09455 D14 2.12250 -0.00088 0.00000 -0.01424 -0.01443 2.10807 D15 -2.11436 0.00137 0.00000 -0.00930 -0.00946 -2.12382 D16 -3.00666 0.00000 0.00000 0.00091 0.00090 -3.00576 D17 0.00606 -0.00029 0.00000 -0.00089 -0.00095 0.00511 D18 -0.00019 -0.00001 0.00000 -0.00055 -0.00056 -0.00075 D19 3.01253 -0.00030 0.00000 -0.00234 -0.00240 3.01012 D20 0.41178 -0.00134 0.00000 0.00026 0.00026 0.41204 D21 -3.01715 0.00141 0.00000 0.01664 0.01679 -3.00036 D22 -1.36110 0.00203 0.00000 0.00094 0.00094 -1.36015 D23 -2.85856 -0.00182 0.00000 -0.00211 -0.00217 -2.86074 D24 -0.00431 0.00093 0.00000 0.01426 0.01435 0.01005 D25 1.65174 0.00156 0.00000 -0.00143 -0.00149 1.65025 D26 -1.64648 0.00137 0.00000 0.00760 0.00793 -1.63855 D27 1.77272 -0.00169 0.00000 -0.00975 -0.00949 1.76323 D28 1.78260 -0.00143 0.00000 -0.00210 -0.00224 1.78036 D29 -2.41451 0.00046 0.00000 0.00396 0.00405 -2.41045 D30 1.85606 -0.00325 0.00000 -0.00720 -0.00724 1.84882 D31 -2.39407 -0.00029 0.00000 -0.00042 -0.00027 -2.39435 D32 -0.05373 -0.00019 0.00000 0.00314 0.00297 -0.05075 D33 -1.67091 0.00046 0.00000 0.00301 0.00314 -1.66778 D34 1.83441 0.00054 0.00000 0.02765 0.02758 1.86199 D35 0.10881 0.00231 0.00000 0.01619 0.01610 0.12491 D36 -1.48056 0.00211 0.00000 0.04073 0.04076 -1.43981 D37 2.01743 -0.00174 0.00000 0.01875 0.01867 2.03610 D38 -1.89589 0.00070 0.00000 -0.03283 -0.03283 -1.92871 D39 2.79792 0.00050 0.00000 -0.00829 -0.00816 2.78976 D40 0.01273 -0.00335 0.00000 -0.03027 -0.03025 -0.01752 D41 1.61298 0.00151 0.00000 -0.00529 -0.00533 1.60765 D42 0.02360 0.00131 0.00000 0.01926 0.01934 0.04294 D43 -2.76158 -0.00255 0.00000 -0.00273 -0.00275 -2.76434 D44 -1.76789 0.00168 0.00000 -0.00731 -0.00703 -1.77492 D45 1.72023 -0.00267 0.00000 -0.03004 -0.02979 1.69044 Item Value Threshold Converged? Maximum Force 0.023170 0.000450 NO RMS Force 0.005139 0.000300 NO Maximum Displacement 0.094623 0.001800 NO RMS Displacement 0.022515 0.001200 NO Predicted change in Energy=-1.285177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.553462 -0.216145 0.098761 2 1 0 3.800485 0.126637 -0.615341 3 1 0 4.756820 -1.296137 0.099775 4 6 0 4.840146 0.521360 1.238351 5 1 0 5.278547 0.007513 2.107491 6 6 0 4.741938 1.918149 1.265368 7 1 0 5.106062 2.454732 2.155660 8 6 0 4.348988 2.644651 0.163783 9 1 0 3.749024 2.222586 -0.644933 10 1 0 4.412020 3.740936 0.182934 11 6 0 5.634577 0.537406 -1.356608 12 1 0 6.406937 0.121614 -0.711078 13 1 0 5.303458 -0.103981 -2.188883 14 6 0 5.407421 1.896796 -1.459974 15 1 0 4.870367 2.264588 -2.349492 16 1 0 5.947814 2.665103 -0.913580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092893 0.000000 3 H 1.098972 1.857486 0.000000 4 C 1.387360 2.161684 2.146298 0.000000 5 H 2.147270 3.100431 2.450025 1.100744 0.000000 6 C 2.439612 2.762773 3.419133 1.400499 2.155842 7 H 3.416107 3.847468 4.291580 2.156408 2.453764 8 C 2.868831 2.692264 3.962352 2.429876 3.405374 9 H 2.673501 2.096790 3.735191 2.762513 3.849912 10 H 3.960503 3.751584 5.049546 3.415095 4.288734 11 C 1.963351 2.020421 2.500678 2.713889 3.522432 12 H 2.050680 2.608215 2.321721 2.532766 3.038192 13 H 2.410060 2.188183 2.637803 3.514491 4.297893 14 C 2.761054 2.535569 3.612606 3.081328 4.038911 15 H 3.499772 2.953433 4.323259 3.989033 5.012554 16 H 3.357178 3.338230 4.258730 3.233168 4.078918 6 7 8 9 10 6 C 0.000000 7 H 1.101421 0.000000 8 C 1.376845 2.139346 0.000000 9 H 2.174352 3.120700 1.091841 0.000000 10 H 2.145474 2.455130 1.098263 1.852111 0.000000 11 C 3.094837 4.036273 2.899105 2.627094 3.758650 12 H 3.147396 3.918406 3.371387 3.388652 4.228291 13 H 4.041802 5.045893 3.741795 3.195772 4.604733 14 C 2.805496 3.670820 2.077535 1.876356 2.662860 15 H 3.633693 4.515319 2.594771 2.040759 2.966964 16 H 2.599979 3.189521 1.928050 2.258909 2.172194 11 12 13 14 15 11 C 0.000000 12 H 1.089097 0.000000 13 H 1.101680 1.858082 0.000000 14 C 1.382109 2.170518 2.131954 0.000000 15 H 2.133774 3.104479 2.413189 1.102244 0.000000 16 H 2.195788 2.592516 3.115994 1.086676 1.839334 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 0.059422 1.419147 0.456847 2 1 0 0.472742 0.892788 1.320865 3 1 0 0.343279 2.476265 0.358527 4 6 0 -1.105657 0.977990 -0.153677 5 1 0 -1.706156 1.695434 -0.733602 6 6 0 -1.458702 -0.376718 -0.192672 7 1 0 -2.325596 -0.677879 -0.801709 8 6 0 -0.673631 -1.353324 0.377947 9 1 0 0.032957 -1.152911 1.185836 10 1 0 -0.914076 -2.412043 0.212168 11 6 0 1.537816 0.386663 -0.319732 12 1 0 1.209891 0.968706 -1.179862 13 1 0 2.380855 0.804368 0.253423 14 6 0 1.284054 -0.966672 -0.200087 15 1 0 1.911062 -1.550448 0.493461 16 1 0 0.735234 -1.566793 -0.920862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955115 3.9296583 2.3922085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2286919242 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.000344 0.004236 0.025853 Ang= -3.00 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) = 0.148663529330 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0069 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 -0.013498130 0.000468036 0.009400242 2 1 -0.021261302 -0.004538320 0.004322216 3 1 0.000268872 -0.000817119 -0.001275799 4 6 -0.000811814 0.001769513 -0.001073809 5 1 0.000761207 0.000517032 0.000537646 6 6 0.000416236 -0.004087899 -0.001933069 7 1 0.000135317 -0.000555662 0.000808717 8 6 -0.018515424 0.002619039 0.017516605 9 1 -0.027020059 0.000375736 0.006521164 10 1 0.001100963 0.000564088 -0.001565579 11 6 0.010895637 0.005532705 -0.002275096 12 1 0.021888791 0.001632310 -0.006364754 13 1 0.000003456 -0.001903587 0.000337728 14 6 0.022754583 -0.006026237 -0.019614660 15 1 -0.003113054 0.001097934 0.001914349 16 1 0.025994721 0.003352429 -0.007255903 ------------------------------------------------------------------- Cartesian Forces: Max 0.027020059 RMS 0.009788306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018757705 RMS 0.004181561 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10231 0.00855 0.01546 0.01722 0.01736 Eigenvalues --- 0.01783 0.02158 0.02265 0.02366 0.02569 Eigenvalues --- 0.02868 0.03085 0.03134 0.04187 0.04482 Eigenvalues --- 0.05141 0.05652 0.06021 0.06970 0.07609 Eigenvalues --- 0.07863 0.08228 0.09303 0.09644 0.10427 Eigenvalues --- 0.11067 0.11980 0.15663 0.25502 0.25743 Eigenvalues --- 0.27651 0.33474 0.36754 0.40808 0.40879 Eigenvalues --- 0.41414 0.41733 0.41900 0.42400 0.66678 Eigenvalues --- 0.69177 0.77045 Eigenvectors required to have negative eigenvalues: D37 D38 A7 A3 A20 1 0.26419 -0.24913 -0.24323 0.24296 0.22835 A26 A19 A32 R7 D43 1 -0.22779 -0.21579 -0.21208 -0.20952 0.19706 RFO step: Lambda0=1.198961248D-03 Lambda=-2.76154364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02243573 RMS(Int)= 0.00028805 Iteration 2 RMS(Cart)= 0.00038566 RMS(Int)= 0.00009315 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06527 0.00321 0.00000 0.00224 0.00230 2.06757 R2 2.07676 0.00085 0.00000 0.00167 0.00167 2.07842 R3 2.62173 -0.00050 0.00000 0.00063 0.00067 2.62240 R4 3.87522 0.01876 0.00000 0.12032 0.12038 3.99561 R5 3.81804 0.01854 0.00000 0.12334 0.12333 3.94137 R6 2.08010 0.00049 0.00000 0.00097 0.00097 2.08107 R7 2.64656 -0.00277 0.00000 -0.00751 -0.00756 2.63900 R8 2.08138 0.00043 0.00000 0.00103 0.00103 2.08242 R9 2.60186 0.00003 0.00000 -0.00032 -0.00041 2.60145 R10 2.06328 0.00214 0.00000 -0.00084 -0.00094 2.06234 R11 2.07542 0.00060 0.00000 -0.00049 -0.00049 2.07492 R12 3.64349 0.01831 0.00000 0.12000 0.11987 3.76335 R13 3.54580 0.01753 0.00000 0.12010 0.11997 3.66577 R14 4.26872 0.01407 0.00000 0.13880 0.13906 4.40778 R15 2.05810 0.00340 0.00000 0.00351 0.00351 2.06161 R16 2.08187 0.00085 0.00000 0.00122 0.00122 2.08309 R17 2.61181 0.00010 0.00000 0.00151 0.00157 2.61338 R18 2.08294 0.00034 0.00000 -0.00147 -0.00147 2.08147 R19 2.05352 0.00237 0.00000 0.00149 0.00142 2.05494 A1 2.02230 -0.00110 0.00000 -0.00713 -0.00719 2.01512 A2 2.10872 0.00072 0.00000 0.00097 0.00097 2.10969 A3 1.88917 0.00140 0.00000 0.04876 0.04871 1.93789 A4 2.07534 0.00021 0.00000 -0.00174 -0.00190 2.07344 A5 1.56577 -0.00084 0.00000 -0.01248 -0.01246 1.55332 A6 1.62088 -0.00021 0.00000 -0.01801 -0.01805 1.60283 A7 1.24301 -0.00137 0.00000 -0.04844 -0.04841 1.19461 A8 2.07456 0.00000 0.00000 0.00135 0.00139 2.07595 A9 2.13121 0.00159 0.00000 -0.00148 -0.00157 2.12964 A10 2.06949 -0.00160 0.00000 -0.00038 -0.00035 2.06914 A11 2.06951 -0.00145 0.00000 -0.00145 -0.00134 2.06816 A12 2.13039 0.00105 0.00000 -0.00066 -0.00088 2.12950 A13 2.07602 0.00037 0.00000 0.00180 0.00190 2.07793 A14 2.14774 -0.00026 0.00000 -0.00058 -0.00055 2.14718 A15 2.09021 0.00135 0.00000 0.00477 0.00476 2.09497 A16 1.78852 -0.00063 0.00000 -0.01869 -0.01870 1.76981 A17 2.01564 -0.00053 0.00000 -0.00233 -0.00236 2.01328 A18 1.52234 0.00023 0.00000 -0.00760 -0.00755 1.51479 A19 1.47383 0.00196 0.00000 -0.01952 -0.01948 1.45435 A20 1.92697 0.00141 0.00000 0.04762 0.04760 1.97457 A21 1.45651 -0.00066 0.00000 -0.01559 -0.01549 1.44102 A22 1.64908 -0.00003 0.00000 -0.00577 -0.00577 1.64331 A23 2.02490 -0.00097 0.00000 -0.00646 -0.00641 2.01849 A24 2.13694 -0.00085 0.00000 -0.00596 -0.00626 2.13069 A25 2.05638 0.00164 0.00000 0.00174 0.00154 2.05792 A26 1.21960 -0.00146 0.00000 -0.04733 -0.04734 1.17225 A27 1.85829 -0.00028 0.00000 -0.00588 -0.00577 1.85252 A28 1.43232 -0.00076 0.00000 -0.02374 -0.02373 1.40859 A29 2.05853 0.00229 0.00000 0.00746 0.00739 2.06592 A30 2.18470 -0.00118 0.00000 -0.00499 -0.00501 2.17969 A31 1.99561 -0.00019 0.00000 0.00038 0.00045 1.99606 A32 1.43143 0.00154 0.00000 -0.01984 -0.01979 1.41164 D1 -1.77485 0.00064 0.00000 -0.00499 -0.00490 -1.77976 D2 1.78226 0.00104 0.00000 0.01580 0.01590 1.79816 D3 -0.04950 -0.00004 0.00000 0.00374 0.00358 -0.04592 D4 2.73046 -0.00067 0.00000 -0.02064 -0.02066 2.70980 D5 -0.54810 -0.00084 0.00000 -0.02505 -0.02508 -0.57318 D6 0.01671 0.00004 0.00000 0.00199 0.00201 0.01873 D7 3.02134 -0.00014 0.00000 -0.00242 -0.00241 3.01894 D8 -1.57602 0.00110 0.00000 0.02634 0.02629 -1.54973 D9 1.42861 0.00093 0.00000 0.02194 0.02187 1.45048 D10 0.09268 0.00039 0.00000 -0.00410 -0.00401 0.08868 D11 2.13895 -0.00086 0.00000 -0.00829 -0.00837 2.13059 D12 -2.06847 -0.00070 0.00000 -0.01111 -0.01096 -2.07943 D13 0.09455 0.00039 0.00000 -0.00423 -0.00412 0.09042 D14 2.10807 -0.00081 0.00000 -0.01434 -0.01453 2.09354 D15 -2.12382 0.00083 0.00000 -0.01252 -0.01273 -2.13655 D16 -3.00576 -0.00007 0.00000 0.00133 0.00134 -3.00442 D17 0.00511 -0.00028 0.00000 -0.00135 -0.00139 0.00373 D18 -0.00075 -0.00012 0.00000 -0.00293 -0.00293 -0.00368 D19 3.01012 -0.00034 0.00000 -0.00561 -0.00566 3.00447 D20 0.41204 -0.00131 0.00000 0.00567 0.00566 0.41770 D21 -3.00036 0.00116 0.00000 0.01367 0.01376 -2.98659 D22 -1.36015 0.00142 0.00000 -0.00505 -0.00499 -1.36514 D23 -2.86074 -0.00166 0.00000 0.00274 0.00268 -2.85806 D24 0.01005 0.00082 0.00000 0.01075 0.01079 0.02083 D25 1.65025 0.00107 0.00000 -0.00798 -0.00796 1.64229 D26 -1.63855 0.00139 0.00000 0.00657 0.00673 -1.63182 D27 1.76323 -0.00125 0.00000 -0.00213 -0.00204 1.76119 D28 1.78036 -0.00130 0.00000 -0.00765 -0.00790 1.77246 D29 -2.41045 0.00009 0.00000 -0.00581 -0.00579 -2.41624 D30 1.84882 -0.00254 0.00000 -0.00773 -0.00781 1.84101 D31 -2.39435 -0.00035 0.00000 -0.00611 -0.00595 -2.40029 D32 -0.05075 -0.00005 0.00000 0.00374 0.00358 -0.04717 D33 -1.66778 0.00040 0.00000 0.00061 0.00073 -1.66705 D34 1.86199 0.00053 0.00000 0.03075 0.03074 1.89273 D35 0.12491 0.00157 0.00000 0.00955 0.00949 0.13440 D36 -1.43981 0.00193 0.00000 0.03824 0.03820 -1.40160 D37 2.03610 -0.00145 0.00000 0.02754 0.02744 2.06355 D38 -1.92871 0.00017 0.00000 -0.04345 -0.04339 -1.97210 D39 2.78976 0.00054 0.00000 -0.01476 -0.01468 2.77508 D40 -0.01752 -0.00284 0.00000 -0.02546 -0.02544 -0.04296 D41 1.60765 0.00086 0.00000 -0.01104 -0.01102 1.59663 D42 0.04294 0.00123 0.00000 0.01765 0.01769 0.06063 D43 -2.76434 -0.00215 0.00000 0.00695 0.00693 -2.75741 D44 -1.77492 0.00145 0.00000 -0.00868 -0.00861 -1.78353 D45 1.69044 -0.00225 0.00000 -0.02029 -0.02022 1.67022 Item Value Threshold Converged? Maximum Force 0.018758 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.092570 0.001800 NO RMS Displacement 0.022565 0.001200 NO Predicted change in Energy=-1.033241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.533132 -0.206636 0.090558 2 1 0 3.751499 0.126871 -0.598571 3 1 0 4.740999 -1.286640 0.082714 4 6 0 4.837073 0.524397 1.230277 5 1 0 5.294155 0.007719 2.088696 6 6 0 4.737004 1.916864 1.265365 7 1 0 5.115980 2.449022 2.152786 8 6 0 4.326736 2.646763 0.172647 9 1 0 3.712036 2.227676 -0.625812 10 1 0 4.397848 3.742385 0.185450 11 6 0 5.655971 0.533440 -1.345402 12 1 0 6.455768 0.131676 -0.721625 13 1 0 5.317251 -0.119634 -2.166306 14 6 0 5.429147 1.892506 -1.463770 15 1 0 4.870865 2.255455 -2.341164 16 1 0 5.982603 2.663941 -0.933610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094109 0.000000 3 H 1.099855 1.855067 0.000000 4 C 1.387714 2.163604 2.146157 0.000000 5 H 2.148875 3.100869 2.450574 1.101256 0.000000 6 C 2.435362 2.765782 3.414838 1.396499 2.152471 7 H 3.412480 3.850215 4.287305 2.152439 2.448636 8 C 2.862031 2.697319 3.956180 2.425585 3.401720 9 H 2.667069 2.101352 3.729771 2.758973 3.847060 10 H 3.952476 3.755582 5.041766 3.411749 4.286426 11 C 1.967349 2.085682 2.487847 2.702739 3.492897 12 H 2.114385 2.707071 2.366223 2.565994 3.043455 13 H 2.390783 2.229381 2.598472 3.490290 4.256970 14 C 2.761371 2.584674 3.601684 3.078987 4.023762 15 H 3.476956 2.969929 4.294006 3.968991 4.985494 16 H 3.374921 3.395114 4.263987 3.251506 4.082133 6 7 8 9 10 6 C 0.000000 7 H 1.101967 0.000000 8 C 1.376628 2.140784 0.000000 9 H 2.173411 3.121003 1.091342 0.000000 10 H 2.147968 2.461486 1.098002 1.850089 0.000000 11 C 3.094263 4.024719 2.921895 2.677149 3.771433 12 H 3.176346 3.927768 3.414405 3.454050 4.253826 13 H 4.032416 5.029221 3.755633 3.234146 4.614244 14 C 2.815640 3.672500 2.112362 1.939841 2.684316 15 H 3.624860 4.504790 2.601623 2.070287 2.969592 16 H 2.635361 3.212952 1.991481 2.332497 2.219636 11 12 13 14 15 11 C 0.000000 12 H 1.090956 0.000000 13 H 1.102325 1.856469 0.000000 14 C 1.382939 2.169159 2.134195 0.000000 15 H 2.138520 3.105682 2.422991 1.101468 0.000000 16 H 2.194377 2.584799 3.116171 1.087426 1.839574 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 0.108120 1.405325 0.475813 2 1 0 0.460825 0.879940 1.368363 3 1 0 0.443180 2.448306 0.377813 4 6 0 -1.058737 1.014907 -0.165879 5 1 0 -1.607747 1.754184 -0.769884 6 6 0 -1.470013 -0.319002 -0.207693 7 1 0 -2.331918 -0.583830 -0.841190 8 6 0 -0.744495 -1.325375 0.388914 9 1 0 -0.055791 -1.151317 1.217417 10 1 0 -1.015064 -2.375224 0.215083 11 6 0 1.552234 0.334558 -0.323220 12 1 0 1.282424 0.908565 -1.210860 13 1 0 2.393332 0.734673 0.266342 14 6 0 1.259132 -1.011506 -0.201884 15 1 0 1.838215 -1.610326 0.518747 16 1 0 0.715095 -1.598413 -0.938130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5795572 3.8952652 2.3965327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0137695444 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.000152 0.004253 0.019150 Ang= -2.25 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) = 0.138298188174 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.009822248 -0.000038823 0.005362941 2 1 -0.017056093 -0.003228639 0.003507239 3 1 0.000076065 -0.000569727 -0.000978888 4 6 -0.000445833 -0.001424312 -0.000281800 5 1 0.000658660 0.000367465 0.000264254 6 6 0.000283330 -0.000013026 -0.001416920 7 1 0.000060339 -0.000335308 0.000538847 8 6 -0.014281835 0.001880705 0.012306900 9 1 -0.023344265 0.000066128 0.005506602 10 1 0.001052980 0.000369511 -0.001177765 11 6 0.007479030 0.004084907 -0.000327851 12 1 0.017647122 0.001670092 -0.005117366 13 1 0.000122033 -0.001421656 0.000273805 14 6 0.018167165 -0.004598278 -0.014172700 15 1 -0.002890571 0.000748349 0.001896273 16 1 0.022294121 0.002442611 -0.006183572 ------------------------------------------------------------------- Cartesian Forces: Max 0.023344265 RMS 0.007777533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014254892 RMS 0.003258770 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10162 0.00853 0.01526 0.01692 0.01727 Eigenvalues --- 0.01815 0.01996 0.02246 0.02439 0.02453 Eigenvalues --- 0.02848 0.03034 0.03097 0.04203 0.04434 Eigenvalues --- 0.05087 0.05596 0.05998 0.06891 0.07574 Eigenvalues --- 0.07812 0.08210 0.09279 0.09621 0.10431 Eigenvalues --- 0.11059 0.11938 0.15623 0.25144 0.25627 Eigenvalues --- 0.27396 0.33460 0.36708 0.40808 0.40877 Eigenvalues --- 0.41410 0.41729 0.41897 0.42389 0.66659 Eigenvalues --- 0.69137 0.77026 Eigenvectors required to have negative eigenvalues: D37 D38 A3 A7 A20 1 0.26283 -0.24599 0.24039 -0.24031 0.22526 A26 A19 A32 R7 D43 1 -0.22516 -0.21588 -0.21193 -0.20890 0.19828 RFO step: Lambda0=5.934573688D-04 Lambda=-2.12670011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02210101 RMS(Int)= 0.00028540 Iteration 2 RMS(Cart)= 0.00036746 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06757 0.00244 0.00000 0.00346 0.00347 2.07104 R2 2.07842 0.00058 0.00000 0.00137 0.00137 2.07979 R3 2.62240 -0.00004 0.00000 -0.00004 0.00000 2.62240 R4 3.99561 0.01425 0.00000 0.11769 0.11778 4.11339 R5 3.94137 0.01420 0.00000 0.11757 0.11753 4.05890 R6 2.08107 0.00031 0.00000 0.00017 0.00017 2.08124 R7 2.63900 0.00073 0.00000 0.00911 0.00913 2.64813 R8 2.08242 0.00029 0.00000 0.00024 0.00024 2.08265 R9 2.60145 -0.00011 0.00000 -0.00106 -0.00108 2.60037 R10 2.06234 0.00149 0.00000 -0.00105 -0.00113 2.06121 R11 2.07492 0.00042 0.00000 -0.00027 -0.00027 2.07466 R12 3.76335 0.01401 0.00000 0.11676 0.11668 3.88003 R13 3.66577 0.01395 0.00000 0.12365 0.12351 3.78928 R14 4.40778 0.01212 0.00000 0.14875 0.14897 4.55675 R15 2.06161 0.00263 0.00000 0.00519 0.00517 2.06677 R16 2.08309 0.00060 0.00000 0.00099 0.00099 2.08408 R17 2.61338 -0.00018 0.00000 -0.00106 -0.00107 2.61231 R18 2.08147 0.00020 0.00000 -0.00144 -0.00144 2.08004 R19 2.05494 0.00159 0.00000 0.00046 0.00036 2.05529 A1 2.01512 -0.00085 0.00000 -0.00825 -0.00833 2.00679 A2 2.10969 0.00045 0.00000 0.00147 0.00147 2.11116 A3 1.93789 0.00160 0.00000 0.04334 0.04330 1.98119 A4 2.07344 0.00022 0.00000 -0.00044 -0.00053 2.07292 A5 1.55332 -0.00057 0.00000 -0.00733 -0.00730 1.54601 A6 1.60283 -0.00062 0.00000 -0.01978 -0.01977 1.58306 A7 1.19461 -0.00156 0.00000 -0.04298 -0.04300 1.15161 A8 2.07595 0.00010 0.00000 0.00357 0.00360 2.07955 A9 2.12964 0.00082 0.00000 -0.00212 -0.00219 2.12746 A10 2.06914 -0.00094 0.00000 -0.00216 -0.00214 2.06700 A11 2.06816 -0.00088 0.00000 -0.00275 -0.00269 2.06547 A12 2.12950 0.00056 0.00000 -0.00186 -0.00200 2.12750 A13 2.07793 0.00028 0.00000 0.00411 0.00416 2.08209 A14 2.14718 -0.00018 0.00000 -0.00215 -0.00208 2.14511 A15 2.09497 0.00085 0.00000 0.00327 0.00322 2.09820 A16 1.76981 -0.00106 0.00000 -0.02286 -0.02284 1.74697 A17 2.01328 -0.00027 0.00000 0.00000 -0.00002 2.01326 A18 1.51479 0.00014 0.00000 -0.00688 -0.00691 1.50787 A19 1.45435 0.00078 0.00000 -0.02446 -0.02445 1.42989 A20 1.97457 0.00154 0.00000 0.04370 0.04377 2.01834 A21 1.44102 -0.00072 0.00000 -0.01494 -0.01490 1.42612 A22 1.64331 0.00016 0.00000 -0.00299 -0.00295 1.64036 A23 2.01849 -0.00067 0.00000 -0.00344 -0.00338 2.01511 A24 2.13069 -0.00072 0.00000 -0.01138 -0.01167 2.11901 A25 2.05792 0.00106 0.00000 0.00405 0.00391 2.06183 A26 1.17225 -0.00158 0.00000 -0.04324 -0.04331 1.12895 A27 1.85252 -0.00011 0.00000 -0.00509 -0.00496 1.84756 A28 1.40859 -0.00100 0.00000 -0.02681 -0.02682 1.38177 A29 2.06592 0.00151 0.00000 0.00777 0.00770 2.07361 A30 2.17969 -0.00094 0.00000 -0.01033 -0.01039 2.16930 A31 1.99606 0.00004 0.00000 0.00524 0.00536 2.00142 A32 1.41164 0.00074 0.00000 -0.02146 -0.02148 1.39016 D1 -1.77976 0.00027 0.00000 -0.00582 -0.00575 -1.78550 D2 1.79816 0.00068 0.00000 0.01193 0.01198 1.81014 D3 -0.04592 0.00006 0.00000 0.00515 0.00498 -0.04094 D4 2.70980 -0.00062 0.00000 -0.01736 -0.01739 2.69241 D5 -0.57318 -0.00092 0.00000 -0.02344 -0.02349 -0.59667 D6 0.01873 0.00006 0.00000 0.00283 0.00285 0.02158 D7 3.01894 -0.00024 0.00000 -0.00324 -0.00325 3.01569 D8 -1.54973 0.00105 0.00000 0.02209 0.02205 -1.52768 D9 1.45048 0.00075 0.00000 0.01602 0.01595 1.46643 D10 0.08868 0.00010 0.00000 -0.00742 -0.00737 0.08130 D11 2.13059 -0.00078 0.00000 -0.01184 -0.01182 2.11876 D12 -2.07943 -0.00058 0.00000 -0.01244 -0.01221 -2.09164 D13 0.09042 0.00010 0.00000 -0.00753 -0.00748 0.08294 D14 2.09354 -0.00084 0.00000 -0.01507 -0.01527 2.07827 D15 -2.13655 0.00020 0.00000 -0.01087 -0.01109 -2.14764 D16 -3.00442 0.00013 0.00000 0.00437 0.00437 -3.00005 D17 0.00373 -0.00014 0.00000 0.00023 0.00018 0.00391 D18 -0.00368 -0.00009 0.00000 -0.00123 -0.00124 -0.00492 D19 3.00447 -0.00035 0.00000 -0.00537 -0.00543 2.99904 D20 0.41770 -0.00065 0.00000 0.01044 0.01046 0.42816 D21 -2.98659 0.00117 0.00000 0.01564 0.01575 -2.97084 D22 -1.36514 0.00091 0.00000 -0.00517 -0.00513 -1.37027 D23 -2.85806 -0.00100 0.00000 0.00576 0.00572 -2.85234 D24 0.02083 0.00082 0.00000 0.01097 0.01101 0.03184 D25 1.64229 0.00055 0.00000 -0.00985 -0.00987 1.63242 D26 -1.63182 0.00112 0.00000 0.00296 0.00321 -1.62861 D27 1.76119 -0.00078 0.00000 -0.00250 -0.00232 1.75888 D28 1.77246 -0.00067 0.00000 -0.00046 -0.00069 1.77177 D29 -2.41624 0.00017 0.00000 0.00032 0.00038 -2.41586 D30 1.84101 -0.00144 0.00000 -0.00250 -0.00253 1.83848 D31 -2.40029 -0.00010 0.00000 -0.00070 -0.00046 -2.40075 D32 -0.04717 0.00006 0.00000 0.00517 0.00501 -0.04216 D33 -1.66705 0.00045 0.00000 0.00270 0.00266 -1.66438 D34 1.89273 0.00106 0.00000 0.02968 0.02945 1.92219 D35 0.13440 0.00112 0.00000 0.00765 0.00762 0.14201 D36 -1.40160 0.00194 0.00000 0.03957 0.03959 -1.36202 D37 2.06355 -0.00042 0.00000 0.02826 0.02817 2.09171 D38 -1.97210 -0.00062 0.00000 -0.04014 -0.04005 -2.01215 D39 2.77508 0.00020 0.00000 -0.00822 -0.00808 2.76700 D40 -0.04296 -0.00216 0.00000 -0.01953 -0.01949 -0.06245 D41 1.59663 0.00040 0.00000 -0.01078 -0.01079 1.58584 D42 0.06063 0.00122 0.00000 0.02115 0.02118 0.08181 D43 -2.75741 -0.00113 0.00000 0.00983 0.00976 -2.74764 D44 -1.78353 0.00046 0.00000 -0.01473 -0.01446 -1.79799 D45 1.67022 -0.00207 0.00000 -0.02620 -0.02600 1.64423 Item Value Threshold Converged? Maximum Force 0.014255 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.087836 0.001800 NO RMS Displacement 0.022226 0.001200 NO Predicted change in Energy=-8.233837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.513304 -0.201472 0.082683 2 1 0 3.705728 0.123017 -0.583370 3 1 0 4.724786 -1.281396 0.064917 4 6 0 4.833676 0.523183 1.221972 5 1 0 5.309095 0.006395 2.070422 6 6 0 4.732107 1.920201 1.263787 7 1 0 5.128007 2.447375 2.146938 8 6 0 4.304730 2.650945 0.178940 9 1 0 3.671701 2.232973 -0.604833 10 1 0 4.386258 3.745765 0.183421 11 6 0 5.675989 0.531111 -1.334971 12 1 0 6.502248 0.146430 -0.730427 13 1 0 5.331461 -0.133663 -2.144692 14 6 0 5.449804 1.888602 -1.465409 15 1 0 4.868868 2.249065 -2.328042 16 1 0 6.020307 2.657275 -0.949104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095946 0.000000 3 H 1.100580 1.852332 0.000000 4 C 1.387712 2.166023 2.146425 0.000000 5 H 2.151186 3.102740 2.453951 1.101345 0.000000 6 C 2.438110 2.774042 3.418708 1.401330 2.155511 7 H 3.414002 3.857473 4.289655 2.155159 2.448884 8 C 2.861652 2.707459 3.956356 2.427977 3.402954 9 H 2.665989 2.110339 3.729389 2.758765 3.846518 10 H 3.950566 3.765022 5.039940 3.415232 4.288973 11 C 1.974399 2.147876 2.479850 2.692120 3.465060 12 H 2.176714 2.800482 2.414671 2.595755 3.047620 13 H 2.373853 2.268616 2.562756 3.466073 4.217500 14 C 2.764422 2.633834 3.593945 3.076687 4.008068 15 H 3.455887 2.986110 4.267455 3.947469 4.956799 16 H 3.392356 3.451594 4.268460 3.267417 4.080506 6 7 8 9 10 6 C 0.000000 7 H 1.102092 0.000000 8 C 1.376056 2.142952 0.000000 9 H 2.171181 3.120744 1.090746 0.000000 10 H 2.149300 2.468078 1.097861 1.849453 0.000000 11 C 3.094192 4.011987 2.943802 2.728847 3.781920 12 H 3.202585 3.932191 3.453785 3.518726 4.274078 13 H 4.024340 5.012110 3.769281 3.275200 4.622064 14 C 2.822162 3.669446 2.143885 2.005201 2.701634 15 H 3.609445 4.486862 2.600907 2.098313 2.963185 16 H 2.664511 3.228890 2.053223 2.411328 2.266613 11 12 13 14 15 11 C 0.000000 12 H 1.093690 0.000000 13 H 1.102847 1.857240 0.000000 14 C 1.382373 2.164024 2.136583 0.000000 15 H 2.142196 3.105057 2.434133 1.100707 0.000000 16 H 2.188155 2.566015 3.113403 1.087614 1.842259 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 0.159401 1.394303 0.493308 2 1 0 0.452750 0.873067 1.411653 3 1 0 0.548060 2.419394 0.396310 4 6 0 -1.006945 1.055914 -0.178164 5 1 0 -1.503004 1.812355 -0.806401 6 6 0 -1.479582 -0.262546 -0.222908 7 1 0 -2.332996 -0.490346 -0.881997 8 6 0 -0.815924 -1.294403 0.400277 9 1 0 -0.150667 -1.142794 1.251262 10 1 0 -1.116006 -2.334548 0.217666 11 6 0 1.565588 0.276311 -0.325829 12 1 0 1.351252 0.836267 -1.240523 13 1 0 2.405901 0.658115 0.277804 14 6 0 1.227933 -1.058498 -0.202420 15 1 0 1.753380 -1.671581 0.545638 16 1 0 0.688502 -1.626416 -0.956998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487928 3.8646425 2.3981926 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 142.7669494725 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 0.000429 0.004311 0.020280 Ang= 2.38 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) = 0.130076379955 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0061 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 -0.007428006 0.000011083 0.004753875 2 1 -0.012514103 -0.001912377 0.002677467 3 1 0.000057499 -0.000343720 -0.000659019 4 6 -0.001117715 0.002942344 -0.000628018 5 1 0.000576473 0.000434511 -0.000045964 6 6 0.000361309 -0.003909009 -0.002045540 7 1 0.000027745 -0.000371292 0.000228119 8 6 -0.010265342 0.000553113 0.009823172 9 1 -0.019814907 -0.000212591 0.004209003 10 1 0.000808422 0.000202538 -0.000870253 11 6 0.005919394 0.003171280 -0.000183287 12 1 0.012950121 0.001326522 -0.004023418 13 1 0.000179593 -0.001034492 0.000362231 14 6 0.013919595 -0.003825731 -0.010381689 15 1 -0.002466391 0.000624396 0.001828421 16 1 0.018806315 0.002343423 -0.005045099 ------------------------------------------------------------------- Cartesian Forces: Max 0.019814907 RMS 0.006179631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010748503 RMS 0.002553514 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10139 0.00855 0.01474 0.01589 0.01729 Eigenvalues --- 0.01837 0.02031 0.02242 0.02342 0.02455 Eigenvalues --- 0.02843 0.03027 0.03072 0.04216 0.04396 Eigenvalues --- 0.05036 0.05564 0.05973 0.06815 0.07530 Eigenvalues --- 0.07766 0.08198 0.09254 0.09599 0.10417 Eigenvalues --- 0.11047 0.11900 0.15582 0.24732 0.25532 Eigenvalues --- 0.27189 0.33451 0.36672 0.40809 0.40875 Eigenvalues --- 0.41406 0.41725 0.41893 0.42378 0.66638 Eigenvalues --- 0.69102 0.77025 Eigenvectors required to have negative eigenvalues: D37 D38 A3 A7 A26 1 0.26140 -0.24408 0.23893 -0.23875 -0.22389 A20 A19 R7 A32 D43 1 0.22379 -0.21627 -0.21427 -0.21283 0.19832 RFO step: Lambda0=2.228364753D-04 Lambda=-1.57591106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.02151091 RMS(Int)= 0.00021028 Iteration 2 RMS(Cart)= 0.00029825 RMS(Int)= 0.00007869 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07104 0.00170 0.00000 0.00406 0.00406 2.07510 R2 2.07979 0.00036 0.00000 0.00056 0.00056 2.08036 R3 2.62240 -0.00102 0.00000 -0.00295 -0.00301 2.61939 R4 4.11339 0.01073 0.00000 0.11656 0.11658 4.22997 R5 4.05890 0.01060 0.00000 0.11411 0.11412 4.17302 R6 2.08124 0.00001 0.00000 0.00066 0.00066 2.08190 R7 2.64813 -0.00389 0.00000 -0.01407 -0.01415 2.63398 R8 2.08265 0.00002 0.00000 0.00086 0.00086 2.08352 R9 2.60037 -0.00104 0.00000 -0.00132 -0.00135 2.59902 R10 2.06121 0.00127 0.00000 0.00090 0.00089 2.06210 R11 2.07466 0.00026 0.00000 -0.00016 -0.00016 2.07450 R12 3.88003 0.01075 0.00000 0.11795 0.11790 3.99793 R13 3.78928 0.01064 0.00000 0.12555 0.12549 3.91477 R14 4.55675 0.01046 0.00000 0.15966 0.15979 4.71654 R15 2.06677 0.00156 0.00000 0.00483 0.00483 2.07161 R16 2.08408 0.00030 0.00000 0.00051 0.00051 2.08459 R17 2.61231 -0.00070 0.00000 -0.00058 -0.00049 2.61181 R18 2.08004 0.00007 0.00000 -0.00120 -0.00120 2.07883 R19 2.05529 0.00121 0.00000 0.00334 0.00334 2.05863 A1 2.00679 -0.00044 0.00000 -0.00301 -0.00304 2.00374 A2 2.11116 0.00009 0.00000 -0.00243 -0.00237 2.10880 A3 1.98119 0.00116 0.00000 0.03066 0.03062 2.01181 A4 2.07292 0.00023 0.00000 0.00280 0.00276 2.07568 A5 1.54601 -0.00051 0.00000 -0.00736 -0.00735 1.53866 A6 1.58306 -0.00037 0.00000 -0.01690 -0.01685 1.56622 A7 1.15161 -0.00121 0.00000 -0.03076 -0.03076 1.12085 A8 2.07955 -0.00001 0.00000 0.00115 0.00123 2.08078 A9 2.12746 0.00082 0.00000 -0.00273 -0.00292 2.12454 A10 2.06700 -0.00082 0.00000 0.00085 0.00093 2.06793 A11 2.06547 -0.00089 0.00000 -0.00134 -0.00128 2.06419 A12 2.12750 0.00089 0.00000 0.00223 0.00209 2.12959 A13 2.08209 0.00000 0.00000 -0.00107 -0.00100 2.08109 A14 2.14511 -0.00020 0.00000 0.00135 0.00154 2.14664 A15 2.09820 0.00061 0.00000 0.00150 0.00139 2.09958 A16 1.74697 -0.00085 0.00000 -0.02041 -0.02038 1.72659 A17 2.01326 -0.00017 0.00000 -0.00265 -0.00271 2.01055 A18 1.50787 -0.00018 0.00000 -0.01114 -0.01113 1.49674 A19 1.42989 -0.00005 0.00000 -0.03065 -0.03055 1.39934 A20 2.01834 0.00131 0.00000 0.03261 0.03262 2.05096 A21 1.42612 -0.00041 0.00000 -0.01135 -0.01129 1.41483 A22 1.64036 -0.00022 0.00000 -0.00571 -0.00568 1.63468 A23 2.01511 -0.00055 0.00000 -0.00620 -0.00611 2.00899 A24 2.11901 -0.00056 0.00000 -0.00492 -0.00506 2.11395 A25 2.06183 0.00091 0.00000 0.00417 0.00407 2.06590 A26 1.12895 -0.00125 0.00000 -0.03194 -0.03195 1.09700 A27 1.84756 -0.00049 0.00000 -0.00745 -0.00730 1.84026 A28 1.38177 -0.00106 0.00000 -0.03069 -0.03066 1.35110 A29 2.07361 0.00135 0.00000 0.00622 0.00603 2.07964 A30 2.16930 -0.00091 0.00000 -0.00367 -0.00364 2.16567 A31 2.00142 0.00004 0.00000 0.00015 0.00026 2.00168 A32 1.39016 -0.00007 0.00000 -0.02739 -0.02731 1.36285 D1 -1.78550 0.00029 0.00000 -0.00222 -0.00228 -1.78779 D2 1.81014 0.00051 0.00000 0.00315 0.00305 1.81319 D3 -0.04094 0.00008 0.00000 0.00405 0.00395 -0.03699 D4 2.69241 -0.00026 0.00000 -0.00344 -0.00345 2.68896 D5 -0.59667 -0.00043 0.00000 -0.00924 -0.00929 -0.60595 D6 0.02158 0.00014 0.00000 0.00365 0.00363 0.02521 D7 3.01569 -0.00003 0.00000 -0.00215 -0.00221 3.01348 D8 -1.52768 0.00092 0.00000 0.02133 0.02134 -1.50634 D9 1.46643 0.00075 0.00000 0.01553 0.01550 1.48193 D10 0.08130 0.00000 0.00000 -0.00585 -0.00584 0.07546 D11 2.11876 -0.00050 0.00000 -0.00681 -0.00685 2.11191 D12 -2.09164 -0.00027 0.00000 -0.00365 -0.00350 -2.09514 D13 0.08294 0.00001 0.00000 -0.00588 -0.00587 0.07708 D14 2.07827 -0.00072 0.00000 -0.01613 -0.01627 2.06200 D15 -2.14764 0.00023 0.00000 -0.01121 -0.01132 -2.15896 D16 -3.00005 -0.00001 0.00000 0.00268 0.00272 -2.99733 D17 0.00391 -0.00002 0.00000 0.00103 0.00104 0.00495 D18 -0.00492 -0.00011 0.00000 -0.00305 -0.00305 -0.00797 D19 2.99904 -0.00012 0.00000 -0.00470 -0.00473 2.99431 D20 0.42816 -0.00046 0.00000 0.00917 0.00919 0.43735 D21 -2.97084 0.00067 0.00000 0.00977 0.00982 -2.96103 D22 -1.37027 0.00008 0.00000 -0.01501 -0.01493 -1.38520 D23 -2.85234 -0.00053 0.00000 0.00749 0.00747 -2.84487 D24 0.03184 0.00060 0.00000 0.00809 0.00810 0.03994 D25 1.63242 0.00000 0.00000 -0.01669 -0.01665 1.61577 D26 -1.62861 0.00061 0.00000 0.00041 0.00045 -1.62816 D27 1.75888 -0.00058 0.00000 -0.00070 -0.00067 1.75820 D28 1.77177 -0.00053 0.00000 -0.00331 -0.00355 1.76823 D29 -2.41586 0.00003 0.00000 -0.00428 -0.00421 -2.42008 D30 1.83848 -0.00128 0.00000 -0.00198 -0.00202 1.83646 D31 -2.40075 -0.00008 0.00000 -0.00178 -0.00148 -2.40223 D32 -0.04216 0.00007 0.00000 0.00404 0.00393 -0.03823 D33 -1.66438 0.00019 0.00000 0.00463 0.00470 -1.65969 D34 1.92219 0.00045 0.00000 0.02028 0.02028 1.94247 D35 0.14201 0.00049 0.00000 -0.00129 -0.00128 0.14073 D36 -1.36202 0.00165 0.00000 0.03697 0.03697 -1.32505 D37 2.09171 -0.00025 0.00000 0.02628 0.02624 2.11796 D38 -2.01215 -0.00073 0.00000 -0.03584 -0.03580 -2.04795 D39 2.76700 0.00043 0.00000 0.00243 0.00246 2.76946 D40 -0.06245 -0.00147 0.00000 -0.00826 -0.00827 -0.07072 D41 1.58584 -0.00010 0.00000 -0.01718 -0.01714 1.56870 D42 0.08181 0.00106 0.00000 0.02108 0.02111 0.10292 D43 -2.74764 -0.00083 0.00000 0.01039 0.01038 -2.73727 D44 -1.79799 0.00054 0.00000 -0.01324 -0.01327 -1.81127 D45 1.64423 -0.00150 0.00000 -0.02455 -0.02454 1.61968 Item Value Threshold Converged? Maximum Force 0.010749 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.080199 0.001800 NO RMS Displacement 0.021609 0.001200 NO Predicted change in Energy=-6.337854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.491606 -0.195841 0.081916 2 1 0 3.665715 0.127980 -0.565274 3 1 0 4.703496 -1.275795 0.054828 4 6 0 4.830087 0.525580 1.216073 5 1 0 5.324384 0.009144 2.054341 6 6 0 4.728513 1.915070 1.258377 7 1 0 5.140925 2.442370 2.134440 8 6 0 4.282620 2.646670 0.182503 9 1 0 3.629261 2.233184 -0.587502 10 1 0 4.371745 3.740824 0.181627 11 6 0 5.698470 0.531320 -1.327940 12 1 0 6.543776 0.154125 -0.740626 13 1 0 5.346137 -0.142418 -2.127191 14 6 0 5.473352 1.887971 -1.465975 15 1 0 4.868528 2.247552 -2.311579 16 1 0 6.059452 2.658068 -0.965786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098094 0.000000 3 H 1.100878 1.852593 0.000000 4 C 1.386120 2.164958 2.146967 0.000000 5 H 2.150814 3.102852 2.456548 1.101694 0.000000 6 C 2.428195 2.765670 3.410393 1.393840 2.149692 7 H 3.405088 3.849818 4.282626 2.148046 2.441446 8 C 2.851957 2.698804 3.947046 2.422191 3.397880 9 H 2.663066 2.105637 3.725520 2.758763 3.846964 10 H 3.939751 3.756192 5.029176 3.408512 4.282524 11 C 1.993233 2.208265 2.483483 2.688145 3.442737 12 H 2.238404 2.883516 2.462529 2.627428 3.052831 13 H 2.369227 2.310091 2.541405 3.448180 4.184335 14 C 2.775259 2.678877 3.593736 3.076245 3.993095 15 H 3.441084 2.998154 4.247481 3.925684 4.927427 16 H 3.420616 3.505956 4.284337 3.289278 4.083906 6 7 8 9 10 6 C 0.000000 7 H 1.102549 0.000000 8 C 1.375341 2.142074 0.000000 9 H 2.171824 3.120553 1.091218 0.000000 10 H 2.149430 2.468015 1.097778 1.848194 0.000000 11 C 3.089437 3.993875 2.959860 2.779607 3.786807 12 H 3.223681 3.933199 3.489666 3.583340 4.293330 13 H 4.009588 4.988461 3.774224 3.310860 4.621651 14 C 2.824467 3.657984 2.170471 2.071607 2.713152 15 H 3.588138 4.458614 2.592880 2.123306 2.948344 16 H 2.696358 3.240619 2.115615 2.495887 2.310254 11 12 13 14 15 11 C 0.000000 12 H 1.096246 0.000000 13 H 1.103115 1.856027 0.000000 14 C 1.382112 2.162906 2.139128 0.000000 15 H 2.145181 3.107537 2.444190 1.100071 0.000000 16 H 2.187354 2.560272 3.114547 1.089381 1.843362 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 0.147446 1.389897 0.510507 2 1 0 0.403077 0.877690 1.447581 3 1 0 0.548429 2.410969 0.418004 4 6 0 -0.998217 1.053173 -0.193341 5 1 0 -1.468168 1.805041 -0.847228 6 6 0 -1.471245 -0.257115 -0.240040 7 1 0 -2.303624 -0.487682 -0.925313 8 6 0 -0.833384 -1.286291 0.412259 9 1 0 -0.200818 -1.133179 1.288144 10 1 0 -1.125596 -2.327410 0.223053 11 6 0 1.571006 0.273772 -0.326583 12 1 0 1.391142 0.818560 -1.260720 13 1 0 2.393505 0.667676 0.294060 14 6 0 1.236036 -1.061375 -0.202445 15 1 0 1.726289 -1.666942 0.574149 16 1 0 0.725919 -1.637085 -0.973867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5318213 3.8353909 2.4045767 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 142.6006833559 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000964 0.005222 0.001019 Ang= 0.62 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) = 0.123775978381 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.006462690 -0.001908573 0.003503068 2 1 -0.008117900 -0.001297866 0.001685179 3 1 0.000020029 -0.000080812 -0.000571902 4 6 -0.000110124 -0.005660667 -0.000387682 5 1 0.000559813 0.000156903 -0.000043487 6 6 -0.000417250 0.005672659 -0.000912163 7 1 0.000128598 -0.000003557 0.000204125 8 6 -0.007222549 0.000708849 0.006319822 9 1 -0.016207041 -0.000446220 0.003492983 10 1 0.000619091 0.000176148 -0.000612853 11 6 0.005199446 0.004162079 -0.001365460 12 1 0.008498921 0.001314755 -0.002766941 13 1 -0.000130990 -0.000690697 0.000618052 14 6 0.010477151 -0.003740641 -0.006570808 15 1 -0.002018742 0.000409064 0.001511286 16 1 0.015184235 0.001228576 -0.004103220 ------------------------------------------------------------------- Cartesian Forces: Max 0.016207041 RMS 0.004817027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008466302 RMS 0.001974568 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10069 0.00849 0.01063 0.01544 0.01720 Eigenvalues --- 0.01822 0.01931 0.02226 0.02382 0.02481 Eigenvalues --- 0.02821 0.03029 0.03082 0.04253 0.04352 Eigenvalues --- 0.04987 0.05515 0.05944 0.06759 0.07497 Eigenvalues --- 0.07723 0.08176 0.09238 0.09577 0.10450 Eigenvalues --- 0.11038 0.11864 0.15542 0.24349 0.25587 Eigenvalues --- 0.27182 0.33424 0.36650 0.40812 0.40875 Eigenvalues --- 0.41404 0.41722 0.41895 0.42372 0.66628 Eigenvalues --- 0.69073 0.77020 Eigenvectors required to have negative eigenvalues: D37 D38 A3 A7 R4 1 0.25413 -0.23462 0.23183 -0.23162 -0.22839 A26 A20 R7 R13 R12 1 -0.21618 0.21587 -0.21355 -0.21071 -0.21007 RFO step: Lambda0=4.955525628D-04 Lambda=-1.20154708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02250506 RMS(Int)= 0.00034689 Iteration 2 RMS(Cart)= 0.00045349 RMS(Int)= 0.00012839 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 0.00093 0.00000 0.00207 0.00203 2.07713 R2 2.08036 0.00010 0.00000 0.00029 0.00029 2.08065 R3 2.61939 -0.00025 0.00000 -0.00016 -0.00016 2.61923 R4 4.22997 0.00781 0.00000 0.10531 0.10536 4.33533 R5 4.17302 0.00771 0.00000 0.09634 0.09635 4.26936 R6 2.08190 0.00014 0.00000 -0.00074 -0.00074 2.08116 R7 2.63398 0.00543 0.00000 0.02302 0.02306 2.65703 R8 2.08352 0.00021 0.00000 -0.00082 -0.00082 2.08269 R9 2.59902 -0.00079 0.00000 0.00179 0.00182 2.60084 R10 2.06210 0.00117 0.00000 -0.00007 0.00001 2.06211 R11 2.07450 0.00023 0.00000 0.00073 0.00073 2.07523 R12 3.99793 0.00789 0.00000 0.10084 0.10096 4.09889 R13 3.91477 0.00847 0.00000 0.11613 0.11611 4.03088 R14 4.71654 0.00825 0.00000 0.18316 0.18303 4.89957 R15 2.07161 0.00086 0.00000 0.00309 0.00306 2.07467 R16 2.08459 0.00002 0.00000 0.00007 0.00007 2.08466 R17 2.61181 -0.00145 0.00000 -0.00128 -0.00132 2.61049 R18 2.07883 0.00008 0.00000 -0.00028 -0.00028 2.07855 R19 2.05863 0.00087 0.00000 -0.00136 -0.00140 2.05723 A1 2.00374 -0.00041 0.00000 -0.00790 -0.00798 1.99576 A2 2.10880 0.00029 0.00000 0.00361 0.00365 2.11244 A3 2.01181 0.00029 0.00000 0.02744 0.02740 2.03921 A4 2.07568 0.00028 0.00000 0.00213 0.00219 2.07786 A5 1.53866 0.00006 0.00000 0.00140 0.00142 1.54009 A6 1.56622 -0.00063 0.00000 -0.02327 -0.02320 1.54302 A7 1.12085 -0.00031 0.00000 -0.02828 -0.02833 1.09252 A8 2.08078 0.00016 0.00000 0.00530 0.00536 2.08614 A9 2.12454 -0.00001 0.00000 -0.00408 -0.00426 2.12028 A10 2.06793 -0.00020 0.00000 -0.00243 -0.00236 2.06556 A11 2.06419 -0.00015 0.00000 -0.00210 -0.00206 2.06213 A12 2.12959 -0.00001 0.00000 -0.00357 -0.00370 2.12589 A13 2.08109 0.00012 0.00000 0.00458 0.00463 2.08572 A14 2.14664 0.00002 0.00000 -0.00175 -0.00164 2.14501 A15 2.09958 0.00018 0.00000 -0.00239 -0.00252 2.09706 A16 1.72659 -0.00100 0.00000 -0.02192 -0.02200 1.70459 A17 2.01055 -0.00003 0.00000 -0.00021 -0.00038 2.01017 A18 1.49674 0.00009 0.00000 -0.01338 -0.01353 1.48321 A19 1.39934 -0.00019 0.00000 -0.05167 -0.05172 1.34763 A20 2.05096 0.00037 0.00000 0.03364 0.03377 2.08474 A21 1.41483 -0.00065 0.00000 -0.02077 -0.02077 1.39406 A22 1.63468 0.00061 0.00000 0.00219 0.00228 1.63696 A23 2.00899 -0.00026 0.00000 0.00392 0.00409 2.01308 A24 2.11395 -0.00032 0.00000 -0.01638 -0.01663 2.09732 A25 2.06590 0.00044 0.00000 0.00612 0.00612 2.07202 A26 1.09700 -0.00035 0.00000 -0.03222 -0.03231 1.06469 A27 1.84026 0.00021 0.00000 -0.00389 -0.00382 1.83644 A28 1.35110 -0.00097 0.00000 -0.03149 -0.03153 1.31958 A29 2.07964 0.00057 0.00000 0.00351 0.00341 2.08305 A30 2.16567 -0.00056 0.00000 -0.01373 -0.01393 2.15173 A31 2.00168 0.00021 0.00000 0.00655 0.00677 2.00845 A32 1.36285 0.00012 0.00000 -0.04420 -0.04448 1.31836 D1 -1.78779 0.00006 0.00000 -0.00805 -0.00803 -1.79582 D2 1.81319 -0.00036 0.00000 -0.00356 -0.00360 1.80959 D3 -0.03699 0.00007 0.00000 0.00448 0.00436 -0.03264 D4 2.68896 0.00023 0.00000 -0.00706 -0.00705 2.68191 D5 -0.60595 -0.00025 0.00000 -0.01659 -0.01663 -0.62258 D6 0.02521 -0.00004 0.00000 0.00014 0.00015 0.02535 D7 3.01348 -0.00052 0.00000 -0.00939 -0.00943 3.00404 D8 -1.50634 0.00024 0.00000 0.01147 0.01149 -1.49485 D9 1.48193 -0.00024 0.00000 0.00194 0.00191 1.48384 D10 0.07546 -0.00003 0.00000 -0.00730 -0.00725 0.06821 D11 2.11191 -0.00040 0.00000 -0.00993 -0.00979 2.10212 D12 -2.09514 -0.00009 0.00000 -0.00692 -0.00661 -2.10175 D13 0.07708 -0.00003 0.00000 -0.00718 -0.00715 0.06992 D14 2.06200 -0.00062 0.00000 -0.01121 -0.01145 2.05055 D15 -2.15896 -0.00026 0.00000 -0.00509 -0.00525 -2.16422 D16 -2.99733 0.00033 0.00000 0.00988 0.00991 -2.98741 D17 0.00495 0.00000 0.00000 0.00118 0.00119 0.00613 D18 -0.00797 -0.00011 0.00000 0.00108 0.00110 -0.00687 D19 2.99431 -0.00044 0.00000 -0.00763 -0.00763 2.98668 D20 0.43735 0.00004 0.00000 0.03422 0.03434 0.47169 D21 -2.96103 0.00083 0.00000 0.01339 0.01348 -2.94754 D22 -1.38520 0.00038 0.00000 -0.01546 -0.01543 -1.40063 D23 -2.84487 -0.00032 0.00000 0.02491 0.02496 -2.81990 D24 0.03994 0.00047 0.00000 0.00408 0.00411 0.04405 D25 1.61577 0.00002 0.00000 -0.02477 -0.02480 1.59096 D26 -1.62816 0.00050 0.00000 -0.01752 -0.01734 -1.64551 D27 1.75820 -0.00028 0.00000 0.00262 0.00284 1.76104 D28 1.76823 0.00016 0.00000 0.00886 0.00848 1.77670 D29 -2.42008 0.00035 0.00000 0.00448 0.00449 -2.41559 D30 1.83646 -0.00011 0.00000 0.00928 0.00937 1.84583 D31 -2.40223 0.00027 0.00000 0.00720 0.00759 -2.39464 D32 -0.03823 0.00007 0.00000 0.00436 0.00425 -0.03398 D33 -1.65969 0.00082 0.00000 0.01113 0.01093 -1.64875 D34 1.94247 0.00101 0.00000 0.02367 0.02335 1.96582 D35 0.14073 0.00025 0.00000 -0.00171 -0.00169 0.13904 D36 -1.32505 0.00115 0.00000 0.03630 0.03635 -1.28870 D37 2.11796 0.00019 0.00000 0.04997 0.04988 2.16784 D38 -2.04795 -0.00054 0.00000 -0.03797 -0.03784 -2.08579 D39 2.76946 0.00036 0.00000 0.00004 0.00020 2.76966 D40 -0.07072 -0.00060 0.00000 0.01371 0.01373 -0.05699 D41 1.56870 -0.00017 0.00000 -0.02422 -0.02423 1.54447 D42 0.10292 0.00073 0.00000 0.01379 0.01381 0.11673 D43 -2.73727 -0.00023 0.00000 0.02746 0.02735 -2.70992 D44 -1.81127 -0.00055 0.00000 -0.03400 -0.03366 -1.84493 D45 1.61968 -0.00154 0.00000 -0.02060 -0.02032 1.59936 Item Value Threshold Converged? Maximum Force 0.008466 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.094050 0.001800 NO RMS Displacement 0.022703 0.001200 NO Predicted change in Energy=-4.705346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.471762 -0.200947 0.077696 2 1 0 3.629317 0.115170 -0.553596 3 1 0 4.687072 -1.280077 0.040379 4 6 0 4.825890 0.517332 1.208963 5 1 0 5.336568 0.005015 2.039386 6 6 0 4.726375 1.919256 1.249660 7 1 0 5.158650 2.446309 2.115688 8 6 0 4.267202 2.645348 0.174407 9 1 0 3.579492 2.235695 -0.567214 10 1 0 4.369471 3.738679 0.162977 11 6 0 5.714398 0.536108 -1.314820 12 1 0 6.580309 0.176291 -0.743822 13 1 0 5.353460 -0.144655 -2.104272 14 6 0 5.489036 1.891947 -1.453431 15 1 0 4.863413 2.252423 -2.283181 16 1 0 6.105652 2.651911 -0.976586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099170 0.000000 3 H 1.101032 1.848883 0.000000 4 C 1.386036 2.167980 2.148380 0.000000 5 H 2.153726 3.106509 2.463602 1.101301 0.000000 6 C 2.435896 2.776688 3.420473 1.406041 2.158778 7 H 3.410746 3.859812 4.291299 2.157274 2.448958 8 C 2.855274 2.709001 3.950090 2.431232 3.404856 9 H 2.673814 2.121154 3.735847 2.767866 3.854557 10 H 3.941876 3.767111 5.030289 3.417525 4.289106 11 C 2.006613 2.259250 2.488069 2.675682 3.416944 12 H 2.294160 2.957749 2.514025 2.647199 3.053272 13 H 2.354049 2.333404 2.516502 3.419661 4.146394 14 C 2.785571 2.724922 3.596714 3.068822 3.972849 15 H 3.427267 3.013687 4.231853 3.899617 4.894824 16 H 3.452522 3.570184 4.301990 3.312226 4.085785 6 7 8 9 10 6 C 0.000000 7 H 1.102113 0.000000 8 C 1.376305 2.145430 0.000000 9 H 2.171751 3.120267 1.091221 0.000000 10 H 2.149083 2.471054 1.098163 1.848298 0.000000 11 C 3.076661 3.965616 2.959910 2.829370 3.774808 12 H 3.232486 3.918022 3.505688 3.643795 4.289603 13 H 3.987709 4.955715 3.762506 3.342989 4.603144 14 C 2.808754 3.626994 2.170334 2.133050 2.697521 15 H 3.551161 4.413027 2.559218 2.143193 2.904587 16 H 2.719441 3.240563 2.169039 2.592741 2.343927 11 12 13 14 15 11 C 0.000000 12 H 1.097866 0.000000 13 H 1.103154 1.859836 0.000000 14 C 1.381413 2.153578 2.142364 0.000000 15 H 2.146540 3.102851 2.453189 1.099924 0.000000 16 H 2.178097 2.531437 3.107772 1.088642 1.846602 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 0.165741 1.393703 0.523230 2 1 0 0.383360 0.895418 1.478494 3 1 0 0.596356 2.402654 0.429094 4 6 0 -0.968708 1.075270 -0.206648 5 1 0 -1.405973 1.824842 -0.884735 6 6 0 -1.466619 -0.238810 -0.253874 7 1 0 -2.279331 -0.461713 -0.964131 8 6 0 -0.858626 -1.269707 0.425693 9 1 0 -0.271497 -1.116845 1.332707 10 1 0 -1.153596 -2.309222 0.229827 11 6 0 1.571199 0.242703 -0.329049 12 1 0 1.428512 0.762895 -1.285266 13 1 0 2.383660 0.635439 0.305469 14 6 0 1.211181 -1.084757 -0.200439 15 1 0 1.659776 -1.689793 0.601138 16 1 0 0.733719 -1.654088 -0.996073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4787193 3.8446254 2.4150758 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 142.4494884856 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.002219 0.003755 0.009125 Ang= 1.16 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) = 0.119311740893 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 -0.004097178 -0.000983790 0.003837338 2 1 -0.005055419 -0.000084673 0.000979771 3 1 0.000197520 -0.000015041 -0.000200863 4 6 -0.001622391 0.007832697 -0.000626708 5 1 0.000323381 0.000408146 -0.000238632 6 6 0.000182136 -0.007610059 -0.002004215 7 1 0.000074673 -0.000321365 -0.000048414 8 6 -0.004038661 -0.000892693 0.005335419 9 1 -0.013466706 -0.000814200 0.002617716 10 1 0.000318628 0.000002197 -0.000515312 11 6 0.003867331 0.002059075 -0.001274450 12 1 0.005278609 0.000139493 -0.001881089 13 1 0.000251803 -0.000435095 0.000557836 14 6 0.006071349 -0.001897896 -0.004754450 15 1 -0.001294118 0.000509214 0.001233712 16 1 0.013009044 0.002103989 -0.003017660 ------------------------------------------------------------------- Cartesian Forces: Max 0.013466706 RMS 0.003880425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008272021 RMS 0.001654641 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10186 0.00748 0.00856 0.01539 0.01718 Eigenvalues --- 0.01819 0.01992 0.02222 0.02343 0.02431 Eigenvalues --- 0.02846 0.03019 0.03056 0.04190 0.04443 Eigenvalues --- 0.04915 0.05508 0.05906 0.06704 0.07440 Eigenvalues --- 0.07671 0.08161 0.09198 0.09541 0.10502 Eigenvalues --- 0.11014 0.11826 0.15478 0.23915 0.25535 Eigenvalues --- 0.27712 0.33365 0.36622 0.40823 0.40873 Eigenvalues --- 0.41402 0.41717 0.41901 0.42359 0.66593 Eigenvalues --- 0.69038 0.77057 Eigenvectors required to have negative eigenvalues: D37 D38 A7 A3 R7 1 0.25856 -0.23725 -0.23278 0.23246 -0.22260 A20 A26 A19 A32 R4 1 0.21851 -0.21825 -0.21609 -0.21372 -0.21139 RFO step: Lambda0=2.207358131D-05 Lambda=-9.58124009D-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)= 0.02245316 RMS(Int)= 0.00029005 Iteration 2 RMS(Cart)= 0.00040411 RMS(Int)= 0.00011546 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07713 0.00072 0.00000 0.00423 0.00424 2.08137 R2 2.08065 0.00006 0.00000 -0.00105 -0.00105 2.07959 R3 2.61923 -0.00126 0.00000 -0.00550 -0.00568 2.61355 R4 4.33533 0.00524 0.00000 0.10444 0.10443 4.43976 R5 4.26936 0.00495 0.00000 0.09562 0.09557 4.36493 R6 2.08116 -0.00022 0.00000 0.00109 0.00109 2.08224 R7 2.65703 -0.00827 0.00000 -0.03178 -0.03195 2.62509 R8 2.08269 -0.00016 0.00000 0.00115 0.00115 2.08384 R9 2.60084 -0.00153 0.00000 -0.00001 -0.00001 2.60083 R10 2.06211 0.00099 0.00000 0.00195 0.00215 2.06426 R11 2.07523 0.00004 0.00000 0.00009 0.00009 2.07531 R12 4.09889 0.00583 0.00000 0.10836 0.10852 4.20741 R13 4.03088 0.00557 0.00000 0.12073 0.12089 4.15177 R14 4.89957 0.00736 0.00000 0.18769 0.18746 5.08703 R15 2.07467 0.00034 0.00000 0.00421 0.00422 2.07889 R16 2.08466 -0.00021 0.00000 -0.00091 -0.00091 2.08375 R17 2.61049 -0.00064 0.00000 0.00131 0.00145 2.61195 R18 2.07855 -0.00003 0.00000 -0.00077 -0.00077 2.07779 R19 2.05723 0.00101 0.00000 0.00706 0.00716 2.06440 A1 1.99576 0.00019 0.00000 0.00602 0.00598 2.00174 A2 2.11244 -0.00043 0.00000 -0.00619 -0.00630 2.10614 A3 2.03921 0.00007 0.00000 0.00224 0.00223 2.04144 A4 2.07786 0.00032 0.00000 0.00774 0.00777 2.08563 A5 1.54009 -0.00039 0.00000 -0.00560 -0.00551 1.53458 A6 1.54302 0.00021 0.00000 -0.01068 -0.01076 1.53226 A7 1.09252 -0.00020 0.00000 -0.00321 -0.00319 1.08933 A8 2.08614 -0.00013 0.00000 -0.00053 -0.00034 2.08580 A9 2.12028 0.00074 0.00000 -0.00397 -0.00435 2.11594 A10 2.06556 -0.00060 0.00000 0.00376 0.00392 2.06949 A11 2.06213 -0.00079 0.00000 0.00137 0.00146 2.06359 A12 2.12589 0.00107 0.00000 0.00276 0.00258 2.12847 A13 2.08572 -0.00024 0.00000 -0.00431 -0.00423 2.08149 A14 2.14501 -0.00031 0.00000 -0.00078 -0.00064 2.14437 A15 2.09706 0.00032 0.00000 -0.00083 -0.00106 2.09600 A16 1.70459 -0.00026 0.00000 -0.01375 -0.01376 1.69082 A17 2.01017 -0.00002 0.00000 -0.00305 -0.00314 2.00703 A18 1.48321 -0.00056 0.00000 -0.02155 -0.02160 1.46161 A19 1.34763 -0.00084 0.00000 -0.05037 -0.05030 1.29733 A20 2.08474 0.00045 0.00000 0.00810 0.00811 2.09284 A21 1.39406 0.00006 0.00000 -0.00781 -0.00780 1.38626 A22 1.63696 -0.00061 0.00000 -0.00869 -0.00861 1.62835 A23 2.01308 -0.00048 0.00000 -0.00886 -0.00882 2.00426 A24 2.09732 -0.00002 0.00000 0.00698 0.00692 2.10424 A25 2.07202 0.00064 0.00000 0.00587 0.00583 2.07785 A26 1.06469 -0.00032 0.00000 -0.00706 -0.00708 1.05761 A27 1.83644 -0.00087 0.00000 -0.01219 -0.01214 1.82430 A28 1.31958 -0.00069 0.00000 -0.03081 -0.03070 1.28888 A29 2.08305 0.00097 0.00000 0.00261 0.00235 2.08540 A30 2.15173 -0.00078 0.00000 0.00014 0.00021 2.15195 A31 2.00845 0.00006 0.00000 -0.00455 -0.00439 2.00405 A32 1.31836 -0.00094 0.00000 -0.04535 -0.04524 1.27313 D1 -1.79582 0.00034 0.00000 0.00302 0.00290 -1.79292 D2 1.80959 0.00005 0.00000 -0.01619 -0.01633 1.79326 D3 -0.03264 0.00001 0.00000 0.00088 0.00086 -0.03177 D4 2.68191 0.00037 0.00000 0.01812 0.01807 2.69998 D5 -0.62258 0.00038 0.00000 0.01313 0.01304 -0.60954 D6 0.02535 0.00012 0.00000 -0.00129 -0.00137 0.02398 D7 3.00404 0.00012 0.00000 -0.00628 -0.00640 2.99765 D8 -1.49485 0.00046 0.00000 0.01152 0.01152 -1.48333 D9 1.48384 0.00047 0.00000 0.00653 0.00650 1.49034 D10 0.06821 0.00006 0.00000 -0.00031 -0.00030 0.06791 D11 2.10212 0.00007 0.00000 0.00397 0.00398 2.10610 D12 -2.10175 0.00040 0.00000 0.01254 0.01269 -2.08906 D13 0.06992 0.00007 0.00000 -0.00011 -0.00011 0.06981 D14 2.05055 -0.00042 0.00000 -0.01409 -0.01414 2.03641 D15 -2.16422 0.00033 0.00000 -0.00650 -0.00648 -2.17070 D16 -2.98741 -0.00010 0.00000 0.00553 0.00552 -2.98190 D17 0.00613 0.00019 0.00000 0.00370 0.00365 0.00978 D18 -0.00687 -0.00006 0.00000 0.00022 0.00016 -0.00670 D19 2.98668 0.00024 0.00000 -0.00161 -0.00171 2.98497 D20 0.47169 -0.00006 0.00000 0.02234 0.02238 0.49407 D21 -2.94754 -0.00010 0.00000 0.00142 0.00142 -2.94612 D22 -1.40063 -0.00086 0.00000 -0.03167 -0.03169 -1.43232 D23 -2.81990 0.00019 0.00000 0.02097 0.02097 -2.79893 D24 0.04405 0.00016 0.00000 0.00005 0.00001 0.04407 D25 1.59096 -0.00060 0.00000 -0.03305 -0.03310 1.55787 D26 -1.64551 -0.00041 0.00000 -0.02214 -0.02220 -1.66771 D27 1.76104 -0.00043 0.00000 -0.00248 -0.00250 1.75854 D28 1.77670 -0.00011 0.00000 0.00260 0.00244 1.77914 D29 -2.41559 0.00016 0.00000 -0.00016 -0.00003 -2.41561 D30 1.84583 -0.00079 0.00000 0.01169 0.01156 1.85739 D31 -2.39464 0.00024 0.00000 0.01087 0.01122 -2.38341 D32 -0.03398 -0.00001 0.00000 0.00073 0.00071 -0.03328 D33 -1.64875 -0.00002 0.00000 0.01166 0.01169 -1.63707 D34 1.96582 -0.00051 0.00000 0.00151 0.00163 1.96745 D35 0.13904 -0.00025 0.00000 -0.01438 -0.01424 0.12480 D36 -1.28870 0.00082 0.00000 0.02741 0.02741 -1.26129 D37 2.16784 -0.00013 0.00000 0.03508 0.03514 2.20297 D38 -2.08579 -0.00034 0.00000 -0.02156 -0.02146 -2.10724 D39 2.76966 0.00074 0.00000 0.02023 0.02019 2.78985 D40 -0.05699 -0.00021 0.00000 0.02790 0.02792 -0.02907 D41 1.54447 -0.00054 0.00000 -0.02816 -0.02808 1.51639 D42 0.11673 0.00054 0.00000 0.01363 0.01357 0.13030 D43 -2.70992 -0.00041 0.00000 0.02130 0.02130 -2.68862 D44 -1.84493 0.00056 0.00000 -0.02425 -0.02459 -1.86952 D45 1.59936 -0.00051 0.00000 -0.01803 -0.01826 1.58110 Item Value Threshold Converged? Maximum Force 0.008272 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.088888 0.001800 NO RMS Displacement 0.022642 0.001200 NO Predicted change in Energy=-3.803496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.448834 -0.200154 0.089478 2 1 0 3.604033 0.129087 -0.535839 3 1 0 4.661332 -1.278962 0.044085 4 6 0 4.820135 0.520504 1.209998 5 1 0 5.344544 0.010560 2.034063 6 6 0 4.725468 1.906101 1.239300 7 1 0 5.174730 2.441780 2.092060 8 6 0 4.250289 2.626523 0.167199 9 1 0 3.532455 2.219936 -0.548797 10 1 0 4.357441 3.719308 0.147161 11 6 0 5.738021 0.544463 -1.316116 12 1 0 6.608948 0.174102 -0.755281 13 1 0 5.366070 -0.138406 -2.097927 14 6 0 5.511903 1.901694 -1.447355 15 1 0 4.863533 2.266509 -2.256964 16 1 0 6.150332 2.662762 -0.992831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101413 0.000000 3 H 1.100474 1.853860 0.000000 4 C 1.383032 2.163344 2.150035 0.000000 5 H 2.151303 3.106094 2.467723 1.101875 0.000000 6 C 2.415559 2.750729 3.402540 1.389136 2.146620 7 H 3.393682 3.836859 4.278049 2.143612 2.437834 8 C 2.834707 2.673779 3.928986 2.418155 3.394972 9 H 2.665330 2.092114 3.723999 2.763974 3.851776 10 H 3.920951 3.731460 5.008560 3.402360 4.276631 11 C 2.047475 2.309821 2.516801 2.687814 3.415198 12 H 2.349421 3.013254 2.558044 2.679957 3.066904 13 H 2.372737 2.369905 2.527002 3.416808 4.134730 14 C 2.812426 2.759161 3.614477 3.073720 3.965434 15 H 3.429605 3.019467 4.231557 3.882041 4.871713 16 H 3.501825 3.621048 4.339298 3.348306 4.104334 6 7 8 9 10 6 C 0.000000 7 H 1.102719 0.000000 8 C 1.376301 2.143318 0.000000 9 H 2.172341 3.117757 1.092359 0.000000 10 H 2.148472 2.466306 1.098208 1.847451 0.000000 11 C 3.067486 3.941164 2.957794 2.874111 3.758566 12 H 3.244329 3.912378 3.525424 3.700390 4.295599 13 H 3.965786 4.924425 3.744408 3.365075 4.575993 14 C 2.799395 3.596225 2.173438 2.197021 2.679362 15 H 3.517501 4.363665 2.526310 2.166050 2.854220 16 H 2.754121 3.243021 2.226465 2.691940 2.372831 11 12 13 14 15 11 C 0.000000 12 H 1.100099 0.000000 13 H 1.102672 1.856099 0.000000 14 C 1.382183 2.160336 2.146281 0.000000 15 H 2.148340 3.111220 2.462001 1.099518 0.000000 16 H 2.182133 2.541690 3.111727 1.092432 1.846862 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 0.027027 1.405808 0.535088 2 1 0 0.257628 0.919858 1.496226 3 1 0 0.384290 2.442938 0.446949 4 6 0 -1.050967 0.989964 -0.225030 5 1 0 -1.524813 1.695398 -0.926430 6 6 0 -1.426419 -0.346649 -0.271952 7 1 0 -2.190830 -0.648301 -1.007256 8 6 0 -0.757139 -1.316584 0.439030 9 1 0 -0.233655 -1.110156 1.375299 10 1 0 -0.955699 -2.378726 0.242843 11 6 0 1.559014 0.355951 -0.326870 12 1 0 1.405483 0.866189 -1.289317 13 1 0 2.316597 0.818881 0.327080 14 6 0 1.295897 -0.994786 -0.197616 15 1 0 1.750342 -1.557859 0.630254 16 1 0 0.906175 -1.610447 -1.011548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4699549 3.8246960 2.4258586 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 142.3771337438 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 0.002437 0.006008 -0.039552 Ang= 4.59 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) = 0.116012036054 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 -0.004781286 -0.003710009 0.001880502 2 1 -0.001705430 -0.000792072 0.000233596 3 1 0.000143421 0.000311089 -0.000417548 4 6 0.000873017 -0.010893082 -0.000169465 5 1 0.000338396 -0.000109347 -0.000001905 6 6 -0.000882381 0.012084893 0.000393218 7 1 0.000248786 0.000289788 0.000121933 8 6 -0.002785058 0.001215061 0.002791132 9 1 -0.010207494 -0.000928264 0.001897380 10 1 0.000145603 0.000123653 -0.000375210 11 6 0.003928260 0.004974288 -0.002547917 12 1 0.001943198 0.001064434 -0.001146101 13 1 -0.000696074 -0.000185831 0.001119683 14 6 0.004946304 -0.003626105 -0.001970397 15 1 -0.000798015 0.000257662 0.000480274 16 1 0.009288752 -0.000076159 -0.002289173 ------------------------------------------------------------------- Cartesian Forces: Max 0.012084893 RMS 0.003609114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011737485 RMS 0.001652234 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10264 0.00194 0.00856 0.01541 0.01713 Eigenvalues --- 0.01810 0.01947 0.02215 0.02353 0.02484 Eigenvalues --- 0.02841 0.03018 0.03110 0.04251 0.04425 Eigenvalues --- 0.04868 0.05489 0.05863 0.06700 0.07422 Eigenvalues --- 0.07657 0.08148 0.09189 0.09516 0.10609 Eigenvalues --- 0.11004 0.11801 0.15442 0.23606 0.25428 Eigenvalues --- 0.29473 0.33293 0.36636 0.40845 0.40879 Eigenvalues --- 0.41403 0.41714 0.41932 0.42368 0.66597 Eigenvalues --- 0.69041 0.77109 Eigenvectors required to have negative eigenvalues: R4 R13 D37 R12 A7 1 -0.25680 -0.24000 0.23807 -0.23562 -0.23040 A3 D38 R7 R5 A20 1 0.23016 -0.22625 -0.22049 -0.21561 0.21346 RFO step: Lambda0=5.179338535D-04 Lambda=-8.47747142D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.02639535 RMS(Int)= 0.00080484 Iteration 2 RMS(Cart)= 0.00091357 RMS(Int)= 0.00025424 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00025424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08137 -0.00030 0.00000 -0.00089 -0.00094 2.08042 R2 2.07959 -0.00026 0.00000 -0.00082 -0.00082 2.07877 R3 2.61355 0.00082 0.00000 0.00290 0.00295 2.61651 R4 4.43976 0.00331 0.00000 0.08387 0.08394 4.52370 R5 4.36493 0.00326 0.00000 0.06660 0.06670 4.43163 R6 2.08224 0.00021 0.00000 -0.00112 -0.00112 2.08112 R7 2.62509 0.01174 0.00000 0.03541 0.03552 2.66061 R8 2.08384 0.00034 0.00000 -0.00161 -0.00161 2.08223 R9 2.60083 -0.00036 0.00000 0.00619 0.00625 2.60708 R10 2.06426 0.00147 0.00000 0.00233 0.00266 2.06692 R11 2.07531 0.00014 0.00000 0.00101 0.00101 2.07633 R12 4.20741 0.00403 0.00000 0.08224 0.08274 4.29015 R13 4.15177 0.00497 0.00000 0.10166 0.10178 4.25355 R14 5.08703 0.00484 0.00000 0.20833 0.20751 5.29454 R15 2.07889 -0.00042 0.00000 -0.00010 -0.00019 2.07869 R16 2.08375 -0.00044 0.00000 -0.00114 -0.00114 2.08261 R17 2.61195 -0.00247 0.00000 -0.00210 -0.00222 2.60972 R18 2.07779 0.00020 0.00000 0.00060 0.00060 2.07839 R19 2.06440 0.00062 0.00000 -0.00363 -0.00352 2.06088 A1 2.00174 -0.00031 0.00000 -0.00621 -0.00625 1.99550 A2 2.10614 0.00052 0.00000 0.00812 0.00802 2.11416 A3 2.04144 -0.00080 0.00000 0.01033 0.01037 2.05180 A4 2.08563 0.00025 0.00000 0.00259 0.00271 2.08834 A5 1.53458 0.00061 0.00000 0.00679 0.00678 1.54135 A6 1.53226 -0.00075 0.00000 -0.02583 -0.02580 1.50646 A7 1.08933 0.00079 0.00000 -0.01239 -0.01248 1.07685 A8 2.08580 0.00008 0.00000 0.00389 0.00398 2.08978 A9 2.11594 -0.00029 0.00000 -0.00180 -0.00210 2.11384 A10 2.06949 0.00011 0.00000 -0.00365 -0.00350 2.06598 A11 2.06359 0.00047 0.00000 -0.00077 -0.00071 2.06288 A12 2.12847 -0.00079 0.00000 -0.00661 -0.00691 2.12156 A13 2.08149 0.00024 0.00000 0.00527 0.00539 2.08688 A14 2.14437 0.00014 0.00000 -0.00615 -0.00644 2.13792 A15 2.09600 -0.00010 0.00000 -0.00484 -0.00506 2.09094 A16 1.69082 -0.00096 0.00000 -0.02290 -0.02308 1.66775 A17 2.00703 0.00006 0.00000 -0.00036 -0.00083 2.00620 A18 1.46161 0.00051 0.00000 -0.01687 -0.01710 1.44451 A19 1.29733 -0.00008 0.00000 -0.07562 -0.07603 1.22130 A20 2.09284 -0.00074 0.00000 0.02208 0.02225 2.11509 A21 1.38626 -0.00092 0.00000 -0.03270 -0.03265 1.35360 A22 1.62835 0.00148 0.00000 0.01132 0.01141 1.63976 A23 2.00426 0.00015 0.00000 0.01353 0.01373 2.01799 A24 2.10424 -0.00023 0.00000 -0.02245 -0.02273 2.08152 A25 2.07785 0.00012 0.00000 0.01002 0.01019 2.08804 A26 1.05761 0.00075 0.00000 -0.01991 -0.02002 1.03759 A27 1.82430 0.00082 0.00000 -0.00348 -0.00349 1.82081 A28 1.28888 -0.00047 0.00000 -0.02607 -0.02619 1.26269 A29 2.08540 -0.00002 0.00000 0.00181 0.00157 2.08697 A30 2.15195 -0.00051 0.00000 -0.02453 -0.02529 2.12665 A31 2.00405 0.00045 0.00000 0.00965 0.00956 2.01362 A32 1.27313 0.00043 0.00000 -0.06619 -0.06714 1.20599 D1 -1.79292 -0.00012 0.00000 -0.00928 -0.00930 -1.80221 D2 1.79326 -0.00125 0.00000 -0.02024 -0.02037 1.77289 D3 -0.03177 0.00000 0.00000 0.00133 0.00127 -0.03050 D4 2.69998 0.00070 0.00000 0.00069 0.00086 2.70084 D5 -0.60954 0.00000 0.00000 -0.01054 -0.01046 -0.62000 D6 0.02398 -0.00035 0.00000 -0.00870 -0.00867 0.01531 D7 2.99765 -0.00105 0.00000 -0.01993 -0.01998 2.97766 D8 -1.48333 -0.00060 0.00000 -0.00161 -0.00148 -1.48480 D9 1.49034 -0.00130 0.00000 -0.01284 -0.01279 1.47755 D10 0.06791 0.00007 0.00000 -0.00148 -0.00139 0.06652 D11 2.10610 -0.00013 0.00000 -0.00260 -0.00244 2.10365 D12 -2.08906 0.00013 0.00000 0.00120 0.00149 -2.08757 D13 0.06981 0.00007 0.00000 -0.00108 -0.00098 0.06883 D14 2.03641 -0.00029 0.00000 -0.00246 -0.00258 2.03383 D15 -2.17070 -0.00040 0.00000 0.00691 0.00692 -2.16378 D16 -2.98190 0.00063 0.00000 0.01661 0.01680 -2.96510 D17 0.00978 -0.00003 0.00000 0.00085 0.00107 0.01085 D18 -0.00670 -0.00006 0.00000 0.00619 0.00633 -0.00037 D19 2.98497 -0.00072 0.00000 -0.00957 -0.00940 2.97558 D20 0.49407 0.00043 0.00000 0.05874 0.05901 0.55308 D21 -2.94612 0.00085 0.00000 0.01248 0.01264 -2.93348 D22 -1.43232 0.00088 0.00000 -0.02064 -0.02061 -1.45293 D23 -2.79893 -0.00022 0.00000 0.04232 0.04254 -2.75639 D24 0.04407 0.00021 0.00000 -0.00395 -0.00383 0.04024 D25 1.55787 0.00023 0.00000 -0.03706 -0.03708 1.52078 D26 -1.66771 0.00045 0.00000 -0.03831 -0.03809 -1.70579 D27 1.75854 0.00007 0.00000 0.00644 0.00683 1.76537 D28 1.77914 0.00078 0.00000 0.02255 0.02198 1.80112 D29 -2.41561 0.00078 0.00000 0.01770 0.01760 -2.39801 D30 1.85739 0.00085 0.00000 0.02446 0.02474 1.88214 D31 -2.38341 0.00061 0.00000 0.02330 0.02363 -2.35979 D32 -0.03328 0.00000 0.00000 0.00100 0.00093 -0.03234 D33 -1.63707 0.00142 0.00000 0.02325 0.02299 -1.61407 D34 1.96745 0.00129 0.00000 0.01754 0.01714 1.98458 D35 0.12480 0.00009 0.00000 -0.00806 -0.00813 0.11667 D36 -1.26129 0.00020 0.00000 0.02372 0.02381 -1.23748 D37 2.20297 0.00039 0.00000 0.07085 0.07060 2.27357 D38 -2.10724 -0.00001 0.00000 -0.03329 -0.03318 -2.14042 D39 2.78985 0.00010 0.00000 -0.00151 -0.00123 2.78861 D40 -0.02907 0.00029 0.00000 0.04561 0.04555 0.01648 D41 1.51639 -0.00015 0.00000 -0.03964 -0.03970 1.47669 D42 0.13030 -0.00004 0.00000 -0.00786 -0.00776 0.12254 D43 -2.68862 0.00015 0.00000 0.03926 0.03903 -2.64959 D44 -1.86952 -0.00128 0.00000 -0.05399 -0.05331 -1.92283 D45 1.58110 -0.00102 0.00000 -0.00790 -0.00735 1.57376 Item Value Threshold Converged? Maximum Force 0.011737 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.105023 0.001800 NO RMS Displacement 0.027064 0.001200 NO Predicted change in Energy=-3.019723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.430561 -0.217810 0.088632 2 1 0 3.578201 0.100542 -0.531162 3 1 0 4.652262 -1.293996 0.036090 4 6 0 4.814997 0.507149 1.203866 5 1 0 5.352400 0.004732 2.023378 6 6 0 4.725931 1.912111 1.224528 7 1 0 5.198099 2.451434 2.061369 8 6 0 4.242286 2.620869 0.144217 9 1 0 3.476879 2.220037 -0.526466 10 1 0 4.364825 3.712156 0.107940 11 6 0 5.745387 0.557416 -1.301977 12 1 0 6.631210 0.204621 -0.753482 13 1 0 5.358429 -0.127797 -2.073539 14 6 0 5.520445 1.914918 -1.419329 15 1 0 4.860864 2.288987 -2.215984 16 1 0 6.205294 2.650435 -0.995848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100913 0.000000 3 H 1.100040 1.849356 0.000000 4 C 1.384595 2.169174 2.152744 0.000000 5 H 2.154659 3.111693 2.475116 1.101283 0.000000 6 C 2.431886 2.771555 3.420078 1.407934 2.160722 7 H 3.406710 3.856421 4.292777 2.159241 2.451856 8 C 2.845459 2.692433 3.937758 2.432831 3.407018 9 H 2.689043 2.121921 3.747855 2.778235 3.863529 10 H 3.930563 3.751131 5.014911 3.416984 4.288263 11 C 2.064833 2.345120 2.532404 2.673462 3.393801 12 H 2.393838 3.062862 2.604902 2.687260 3.063701 13 H 2.354575 2.366491 2.511817 3.382285 4.099064 14 C 2.830251 2.802341 3.628927 3.059513 3.940720 15 H 3.432265 3.045184 4.237111 3.856478 4.840622 16 H 3.542965 3.690462 4.362951 3.371252 4.104010 6 7 8 9 10 6 C 0.000000 7 H 1.101868 0.000000 8 C 1.379609 2.148897 0.000000 9 H 2.172770 3.116574 1.093769 0.000000 10 H 2.148797 2.469748 1.098744 1.848605 0.000000 11 C 3.042649 3.898579 2.934046 2.917508 3.721048 12 H 3.233904 3.876256 3.514410 3.750099 4.263959 13 H 3.929189 4.876023 3.703968 3.383192 4.526736 14 C 2.760659 3.536526 2.139330 2.250881 2.626418 15 H 3.463722 4.293701 2.462385 2.185095 2.769854 16 H 2.768340 3.224999 2.270247 2.801751 2.394353 11 12 13 14 15 11 C 0.000000 12 H 1.099997 0.000000 13 H 1.102071 1.863604 0.000000 14 C 1.381007 2.145289 2.151028 0.000000 15 H 2.148517 3.101228 2.471579 1.099834 0.000000 16 H 2.164707 2.494424 3.097930 1.090569 1.851181 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 -0.029855 1.426703 0.540320 2 1 0 0.201466 0.968952 1.514469 3 1 0 0.300883 2.471064 0.440275 4 6 0 -1.075709 0.961725 -0.238839 5 1 0 -1.559161 1.636038 -0.962994 6 6 0 -1.397444 -0.408267 -0.282271 7 1 0 -2.121045 -0.749324 -1.040028 8 6 0 -0.695431 -1.338535 0.456038 9 1 0 -0.248582 -1.102811 1.426136 10 1 0 -0.834062 -2.410324 0.257820 11 6 0 1.536121 0.397887 -0.327315 12 1 0 1.388390 0.874772 -1.307493 13 1 0 2.255728 0.896861 0.341827 14 6 0 1.306621 -0.957431 -0.194565 15 1 0 1.753837 -1.503676 0.648792 16 1 0 0.996721 -1.574037 -1.039016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3976075 3.8750818 2.4445439 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 142.3271627215 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.003867 0.002992 -0.017252 Ang= 2.05 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) = 0.113878430098 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.000841440 0.000075974 0.002605715 2 1 -0.000703893 0.000449375 0.000060600 3 1 0.000306221 0.000136900 0.000102739 4 6 -0.001622945 0.011040633 -0.000970714 5 1 -0.000058363 0.000376253 -0.000147382 6 6 0.000156695 -0.010859674 -0.001160459 7 1 -0.000005701 -0.000397522 -0.000093518 8 6 -0.000207163 -0.001242466 0.002698385 9 1 -0.007643969 -0.001177212 0.001445271 10 1 -0.000259663 0.000102729 -0.000198858 11 6 0.001495366 -0.000695986 -0.000689084 12 1 0.000787126 -0.001093165 -0.000804170 13 1 0.000320068 0.000010797 0.000589242 14 6 -0.000068321 0.000524073 -0.002091085 15 1 0.000170971 0.000470109 -0.000284200 16 1 0.008175012 0.002279182 -0.001062483 ------------------------------------------------------------------- Cartesian Forces: Max 0.011040633 RMS 0.002917515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011370154 RMS 0.001430298 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10589 0.00390 0.00857 0.01537 0.01717 Eigenvalues --- 0.01801 0.01971 0.02208 0.02340 0.02457 Eigenvalues --- 0.02849 0.03005 0.03086 0.04206 0.04472 Eigenvalues --- 0.04772 0.05467 0.05815 0.06674 0.07317 Eigenvalues --- 0.07637 0.08106 0.09121 0.09476 0.10687 Eigenvalues --- 0.10966 0.11752 0.15349 0.23084 0.25088 Eigenvalues --- 0.31685 0.33198 0.36621 0.40861 0.40905 Eigenvalues --- 0.41403 0.41708 0.41996 0.42361 0.66551 Eigenvalues --- 0.69046 0.77171 Eigenvectors required to have negative eigenvalues: D37 D38 A7 A3 R7 1 -0.25843 0.23207 0.22845 -0.22660 0.22460 R4 A19 A32 A20 A26 1 0.21927 0.21839 0.21694 -0.21662 0.21484 RFO step: Lambda0=1.825843091D-05 Lambda=-4.80250580D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.02545227 RMS(Int)= 0.00050662 Iteration 2 RMS(Cart)= 0.00070977 RMS(Int)= 0.00019550 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08042 0.00022 0.00000 0.00359 0.00360 2.08403 R2 2.07877 -0.00008 0.00000 -0.00188 -0.00188 2.07690 R3 2.61651 -0.00134 0.00000 -0.00779 -0.00797 2.60854 R4 4.52370 0.00123 0.00000 0.08846 0.08855 4.61225 R5 4.43163 0.00099 0.00000 0.07489 0.07468 4.50632 R6 2.08112 -0.00031 0.00000 0.00119 0.00119 2.08232 R7 2.66061 -0.01137 0.00000 -0.03017 -0.03029 2.63032 R8 2.08223 -0.00027 0.00000 0.00069 0.00069 2.08292 R9 2.60708 -0.00102 0.00000 0.00043 0.00047 2.60755 R10 2.06692 0.00097 0.00000 0.00401 0.00434 2.07126 R11 2.07633 0.00008 0.00000 -0.00009 -0.00009 2.07623 R12 4.29015 0.00285 0.00000 0.10314 0.10343 4.39357 R13 4.25355 0.00201 0.00000 0.11354 0.11385 4.36740 R14 5.29454 0.00456 0.00000 0.20400 0.20352 5.49806 R15 2.07869 -0.00015 0.00000 0.00394 0.00393 2.08262 R16 2.08261 -0.00053 0.00000 -0.00255 -0.00255 2.08006 R17 2.60972 0.00114 0.00000 0.00266 0.00278 2.61251 R18 2.07839 0.00026 0.00000 -0.00050 -0.00050 2.07788 R19 2.06088 0.00158 0.00000 0.01061 0.01071 2.07159 A1 1.99550 0.00047 0.00000 0.00985 0.00971 2.00521 A2 2.11416 -0.00069 0.00000 -0.00507 -0.00560 2.10856 A3 2.05180 -0.00022 0.00000 -0.02012 -0.02012 2.03168 A4 2.08834 0.00022 0.00000 0.00964 0.00968 2.09802 A5 1.54135 -0.00057 0.00000 -0.00630 -0.00609 1.53526 A6 1.50646 0.00082 0.00000 -0.00417 -0.00432 1.50214 A7 1.07685 0.00009 0.00000 0.01890 0.01891 1.09576 A8 2.08978 -0.00023 0.00000 0.00038 0.00068 2.09046 A9 2.11384 0.00093 0.00000 -0.00300 -0.00351 2.11032 A10 2.06598 -0.00064 0.00000 0.00292 0.00312 2.06911 A11 2.06288 -0.00076 0.00000 0.00201 0.00217 2.06505 A12 2.12156 0.00105 0.00000 -0.00143 -0.00171 2.11985 A13 2.08688 -0.00020 0.00000 -0.00123 -0.00113 2.08575 A14 2.13792 -0.00071 0.00000 -0.01239 -0.01263 2.12530 A15 2.09094 0.00040 0.00000 0.00124 0.00090 2.09184 A16 1.66775 0.00048 0.00000 -0.00924 -0.00926 1.65849 A17 2.00620 0.00010 0.00000 -0.00070 -0.00086 2.00534 A18 1.44451 -0.00057 0.00000 -0.02136 -0.02148 1.42303 A19 1.22130 -0.00071 0.00000 -0.06063 -0.06094 1.16036 A20 2.11509 0.00013 0.00000 -0.01235 -0.01227 2.10282 A21 1.35360 0.00044 0.00000 -0.01358 -0.01365 1.33995 A22 1.63976 -0.00099 0.00000 -0.00472 -0.00463 1.63513 A23 2.01799 -0.00054 0.00000 -0.00587 -0.00613 2.01186 A24 2.08152 0.00036 0.00000 0.01113 0.01092 2.09244 A25 2.08804 0.00045 0.00000 0.00918 0.00906 2.09710 A26 1.03759 -0.00002 0.00000 0.01303 0.01290 1.05049 A27 1.82081 -0.00129 0.00000 -0.02055 -0.02066 1.80015 A28 1.26269 0.00024 0.00000 -0.00997 -0.00963 1.25307 A29 2.08697 0.00067 0.00000 0.00183 0.00156 2.08854 A30 2.12665 -0.00048 0.00000 -0.00295 -0.00303 2.12362 A31 2.01362 -0.00007 0.00000 -0.01007 -0.01028 2.00333 A32 1.20599 -0.00111 0.00000 -0.05667 -0.05681 1.14918 D1 -1.80221 0.00045 0.00000 0.00928 0.00927 -1.79295 D2 1.77289 0.00037 0.00000 -0.02800 -0.02801 1.74488 D3 -0.03050 -0.00010 0.00000 -0.00395 -0.00389 -0.03439 D4 2.70084 0.00023 0.00000 0.02607 0.02592 2.72676 D5 -0.62000 0.00060 0.00000 0.02834 0.02818 -0.59182 D6 0.01531 0.00010 0.00000 -0.01293 -0.01305 0.00226 D7 2.97766 0.00047 0.00000 -0.01066 -0.01080 2.96687 D8 -1.48480 0.00031 0.00000 -0.00224 -0.00240 -1.48720 D9 1.47755 0.00069 0.00000 0.00002 -0.00015 1.47740 D10 0.06652 0.00025 0.00000 0.00979 0.00980 0.07631 D11 2.10365 0.00042 0.00000 0.01291 0.01309 2.11674 D12 -2.08757 0.00063 0.00000 0.02347 0.02373 -2.06385 D13 0.06883 0.00027 0.00000 0.01035 0.01039 0.07921 D14 2.03383 -0.00010 0.00000 -0.00432 -0.00425 2.02958 D15 -2.16378 0.00055 0.00000 0.00672 0.00683 -2.15695 D16 -2.96510 -0.00041 0.00000 0.00461 0.00445 -2.96065 D17 0.01085 0.00017 0.00000 0.00002 -0.00026 0.01058 D18 -0.00037 0.00000 0.00000 0.00661 0.00644 0.00607 D19 2.97558 0.00058 0.00000 0.00202 0.00173 2.97730 D20 0.55308 -0.00007 0.00000 0.03531 0.03526 0.58834 D21 -2.93348 -0.00078 0.00000 -0.00590 -0.00579 -2.93928 D22 -1.45293 -0.00116 0.00000 -0.03571 -0.03578 -1.48872 D23 -2.75639 0.00046 0.00000 0.03096 0.03080 -2.72559 D24 0.04024 -0.00025 0.00000 -0.01025 -0.01025 0.02998 D25 1.52078 -0.00062 0.00000 -0.04006 -0.04024 1.48054 D26 -1.70579 -0.00090 0.00000 -0.04144 -0.04110 -1.74689 D27 1.76537 -0.00028 0.00000 -0.00257 -0.00240 1.76297 D28 1.80112 -0.00014 0.00000 0.01568 0.01589 1.81701 D29 -2.39801 0.00019 0.00000 0.01691 0.01716 -2.38085 D30 1.88214 -0.00072 0.00000 0.03160 0.03136 1.91349 D31 -2.35979 0.00031 0.00000 0.03696 0.03688 -2.32290 D32 -0.03234 -0.00012 0.00000 -0.00436 -0.00431 -0.03665 D33 -1.61407 -0.00042 0.00000 0.02241 0.02232 -1.59175 D34 1.98458 -0.00113 0.00000 -0.01216 -0.01218 1.97240 D35 0.11667 -0.00034 0.00000 -0.02193 -0.02164 0.09503 D36 -1.23748 -0.00003 0.00000 0.00015 0.00020 -1.23728 D37 2.27357 -0.00040 0.00000 0.03778 0.03788 2.31145 D38 -2.14042 0.00007 0.00000 -0.00866 -0.00835 -2.14877 D39 2.78861 0.00037 0.00000 0.01342 0.01349 2.80210 D40 0.01648 0.00001 0.00000 0.05105 0.05117 0.06765 D41 1.47669 -0.00042 0.00000 -0.04071 -0.04061 1.43609 D42 0.12254 -0.00011 0.00000 -0.01863 -0.01877 0.10377 D43 -2.64959 -0.00047 0.00000 0.01899 0.01891 -2.63068 D44 -1.92283 0.00116 0.00000 -0.03318 -0.03347 -1.95630 D45 1.57376 0.00066 0.00000 0.00068 0.00024 1.57400 Item Value Threshold Converged? Maximum Force 0.011370 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.097452 0.001800 NO RMS Displacement 0.025945 0.001200 NO Predicted change in Energy=-2.021141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.409177 -0.222298 0.110346 2 1 0 3.565034 0.113441 -0.514887 3 1 0 4.629624 -1.297388 0.051308 4 6 0 4.808989 0.509263 1.210535 5 1 0 5.352632 0.012200 2.030046 6 6 0 4.725292 1.898642 1.214268 7 1 0 5.212073 2.449582 2.035504 8 6 0 4.230740 2.593195 0.129361 9 1 0 3.431952 2.186067 -0.501147 10 1 0 4.350075 3.684172 0.077800 11 6 0 5.764394 0.572313 -1.314112 12 1 0 6.646435 0.196201 -0.770868 13 1 0 5.356396 -0.108783 -2.076500 14 6 0 5.542371 1.933565 -1.408724 15 1 0 4.876021 2.323135 -2.191836 16 1 0 6.256864 2.662498 -1.008859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102821 0.000000 3 H 1.099046 1.855901 0.000000 4 C 1.380379 2.163603 2.154058 0.000000 5 H 2.151824 3.111662 2.480558 1.101915 0.000000 6 C 2.411838 2.742830 3.402387 1.391903 2.148886 7 H 3.389663 3.830768 4.279727 2.146599 2.441437 8 C 2.821206 2.647149 3.911757 2.417868 3.395995 9 H 2.670039 2.076939 3.724793 2.763649 3.849889 10 H 3.907053 3.703739 4.989468 3.402020 4.277822 11 C 2.120637 2.384640 2.578344 2.700114 3.415650 12 H 2.440697 3.093122 2.640892 2.720325 3.090776 13 H 2.385876 2.386838 2.543334 3.389134 4.108329 14 C 2.870444 2.832253 3.661128 3.070343 3.943702 15 H 3.463699 3.068158 4.266216 3.856261 4.836513 16 H 3.603972 3.740006 4.410506 3.414451 4.132391 6 7 8 9 10 6 C 0.000000 7 H 1.102233 0.000000 8 C 1.379858 2.148725 0.000000 9 H 2.167484 3.110123 1.096064 0.000000 10 H 2.149527 2.469790 1.098694 1.849986 0.000000 11 C 3.038353 3.879320 2.918848 2.950491 3.690716 12 H 3.244975 3.874382 3.520166 3.790146 4.261390 13 H 3.906047 4.845063 3.665189 3.384014 4.476627 14 C 2.747531 3.498296 2.126310 2.311130 2.587653 15 H 3.435762 4.242560 2.424309 2.227679 2.698200 16 H 2.805616 3.225689 2.324978 2.909447 2.420845 11 12 13 14 15 11 C 0.000000 12 H 1.102075 0.000000 13 H 1.100722 1.860616 0.000000 14 C 1.382481 2.155052 2.156779 0.000000 15 H 2.150577 3.110846 2.481590 1.099568 0.000000 16 H 2.169004 2.508191 3.103336 1.096236 1.849682 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 -0.331085 1.400778 0.543473 2 1 0 -0.028513 0.980379 1.517089 3 1 0 -0.192402 2.486607 0.445275 4 6 0 -1.239212 0.741126 -0.260028 5 1 0 -1.824335 1.306625 -1.003035 6 6 0 -1.282522 -0.649590 -0.297788 7 1 0 -1.897181 -1.132670 -1.074799 8 6 0 -0.432601 -1.417681 0.471420 9 1 0 -0.103580 -1.094568 1.465754 10 1 0 -0.353134 -2.497734 0.286222 11 6 0 1.459039 0.659982 -0.318951 12 1 0 1.246757 1.120535 -1.297418 13 1 0 2.045823 1.280794 0.375215 14 6 0 1.462140 -0.716622 -0.191654 15 1 0 1.972673 -1.182931 0.663310 16 1 0 1.319340 -1.374999 -1.056455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069065 3.8406553 2.4508092 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 142.2600487822 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995657 0.002962 0.006577 -0.092815 Ang= 10.68 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) = 0.112515862321 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.001674167 -0.002199554 -0.000312303 2 1 0.001517135 -0.000926259 -0.000239065 3 1 0.000141927 0.000334634 -0.000115200 4 6 0.000700367 -0.007281595 0.000223298 5 1 0.000101733 -0.000146548 -0.000026661 6 6 -0.000004061 0.008239839 0.000745593 7 1 0.000143440 0.000250331 0.000024144 8 6 -0.001014911 0.001697616 0.002217433 9 1 -0.004128047 -0.000739563 -0.000032960 10 1 -0.000411684 0.000334531 -0.000030438 11 6 0.001364085 0.003113690 -0.000104280 12 1 -0.001612150 0.000263734 -0.000863878 13 1 -0.000727264 0.000170210 0.001053354 14 6 0.001765042 -0.002736682 -0.001601282 15 1 0.000012678 0.000093314 -0.000987899 16 1 0.003825875 -0.000467698 0.000050143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008239839 RMS 0.002069577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008449927 RMS 0.001099519 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10697 0.00574 0.00863 0.01552 0.01733 Eigenvalues --- 0.01792 0.01946 0.02200 0.02334 0.02425 Eigenvalues --- 0.02862 0.03002 0.03082 0.04211 0.04445 Eigenvalues --- 0.04733 0.05447 0.05774 0.06719 0.07230 Eigenvalues --- 0.07670 0.08071 0.09093 0.09465 0.10729 Eigenvalues --- 0.10959 0.11732 0.15315 0.22640 0.24996 Eigenvalues --- 0.32978 0.33411 0.36683 0.40862 0.40945 Eigenvalues --- 0.41405 0.41702 0.42036 0.42423 0.66563 Eigenvalues --- 0.69090 0.77241 Eigenvectors required to have negative eigenvalues: R4 D37 A7 A3 R13 1 -0.24884 0.24107 -0.23277 0.23079 -0.22847 R12 D38 R7 A20 A26 1 -0.22723 -0.22720 -0.22257 0.21841 -0.21626 RFO step: Lambda0=1.672977571D-04 Lambda=-1.35161757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.02928517 RMS(Int)= 0.00123625 Iteration 2 RMS(Cart)= 0.00133419 RMS(Int)= 0.00037286 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00037285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08403 -0.00090 0.00000 -0.00303 -0.00309 2.08094 R2 2.07690 -0.00029 0.00000 -0.00084 -0.00084 2.07605 R3 2.60854 0.00131 0.00000 0.00498 0.00500 2.61354 R4 4.61225 -0.00020 0.00000 0.05800 0.05804 4.67029 R5 4.50632 0.00007 0.00000 0.04325 0.04336 4.54968 R6 2.08232 0.00010 0.00000 -0.00067 -0.00067 2.08165 R7 2.63032 0.00845 0.00000 0.02399 0.02414 2.65445 R8 2.08292 0.00021 0.00000 -0.00125 -0.00125 2.08167 R9 2.60755 0.00028 0.00000 0.00814 0.00827 2.61583 R10 2.07126 0.00161 0.00000 0.00935 0.00973 2.08099 R11 2.07623 0.00029 0.00000 0.00052 0.00052 2.07675 R12 4.39357 0.00189 0.00000 0.09469 0.09533 4.48890 R13 4.36740 0.00218 0.00000 0.10241 0.10252 4.46992 R14 5.49806 0.00175 0.00000 0.21546 0.21452 5.71258 R15 2.08262 -0.00117 0.00000 -0.00394 -0.00407 2.07855 R16 2.08006 -0.00057 0.00000 -0.00164 -0.00164 2.07842 R17 2.61251 -0.00181 0.00000 -0.00250 -0.00267 2.60984 R18 2.07788 0.00073 0.00000 0.00130 0.00130 2.07919 R19 2.07159 0.00092 0.00000 -0.00065 -0.00039 2.07119 A1 2.00521 -0.00020 0.00000 -0.00021 -0.00026 2.00495 A2 2.10856 0.00046 0.00000 0.00604 0.00600 2.11457 A3 2.03168 -0.00070 0.00000 0.00645 0.00657 2.03825 A4 2.09802 0.00000 0.00000 -0.00133 -0.00123 2.09679 A5 1.53526 0.00042 0.00000 -0.00348 -0.00337 1.53189 A6 1.50214 -0.00036 0.00000 -0.01440 -0.01479 1.48735 A7 1.09576 0.00068 0.00000 -0.00935 -0.00962 1.08614 A8 2.09046 -0.00026 0.00000 -0.00181 -0.00171 2.08875 A9 2.11032 0.00027 0.00000 0.00396 0.00361 2.11393 A10 2.06911 -0.00008 0.00000 -0.00306 -0.00286 2.06624 A11 2.06505 0.00047 0.00000 0.00030 0.00029 2.06534 A12 2.11985 -0.00074 0.00000 -0.00544 -0.00570 2.11415 A13 2.08575 0.00018 0.00000 0.00255 0.00268 2.08843 A14 2.12530 0.00024 0.00000 -0.00390 -0.00421 2.12108 A15 2.09184 0.00000 0.00000 -0.00320 -0.00336 2.08848 A16 1.65849 -0.00065 0.00000 -0.03842 -0.03851 1.61998 A17 2.00534 -0.00005 0.00000 -0.00960 -0.01033 1.99501 A18 1.42303 0.00097 0.00000 0.00643 0.00656 1.42959 A19 1.16036 0.00072 0.00000 -0.07260 -0.07323 1.08713 A20 2.10282 -0.00076 0.00000 0.01741 0.01765 2.12047 A21 1.33995 -0.00072 0.00000 -0.04619 -0.04595 1.29401 A22 1.63513 0.00141 0.00000 0.02335 0.02310 1.65823 A23 2.01186 0.00017 0.00000 0.01420 0.01431 2.02617 A24 2.09244 -0.00020 0.00000 -0.02089 -0.02113 2.07130 A25 2.09710 0.00001 0.00000 0.00976 0.01001 2.10711 A26 1.05049 0.00077 0.00000 -0.01593 -0.01623 1.03426 A27 1.80015 0.00081 0.00000 -0.00835 -0.00832 1.79183 A28 1.25307 0.00020 0.00000 -0.00249 -0.00272 1.25035 A29 2.08854 -0.00011 0.00000 0.00269 0.00215 2.09069 A30 2.12362 -0.00054 0.00000 -0.03804 -0.03906 2.08456 A31 2.00333 0.00055 0.00000 0.01131 0.01057 2.01391 A32 1.14918 0.00087 0.00000 -0.06889 -0.07018 1.07900 D1 -1.79295 -0.00012 0.00000 -0.00896 -0.00901 -1.80195 D2 1.74488 -0.00080 0.00000 -0.02044 -0.02079 1.72409 D3 -0.03439 -0.00011 0.00000 -0.00978 -0.00966 -0.04405 D4 2.72676 0.00042 0.00000 0.00004 0.00033 2.72710 D5 -0.59182 -0.00004 0.00000 -0.00630 -0.00622 -0.59804 D6 0.00226 -0.00026 0.00000 -0.01242 -0.01240 -0.01013 D7 2.96687 -0.00072 0.00000 -0.01876 -0.01895 2.94791 D8 -1.48720 -0.00054 0.00000 -0.00004 0.00010 -1.48710 D9 1.47740 -0.00100 0.00000 -0.00638 -0.00646 1.47094 D10 0.07631 0.00027 0.00000 0.02295 0.02308 0.09939 D11 2.11674 0.00013 0.00000 0.02221 0.02235 2.13909 D12 -2.06385 0.00011 0.00000 0.02239 0.02278 -2.04106 D13 0.07921 0.00028 0.00000 0.02428 0.02456 0.10377 D14 2.02958 0.00010 0.00000 0.01550 0.01555 2.04513 D15 -2.15695 -0.00017 0.00000 0.02293 0.02292 -2.13403 D16 -2.96065 0.00048 0.00000 0.01322 0.01367 -2.94699 D17 0.01058 -0.00004 0.00000 -0.00396 -0.00353 0.00705 D18 0.00607 0.00001 0.00000 0.00707 0.00730 0.01336 D19 2.97730 -0.00051 0.00000 -0.01011 -0.00990 2.96740 D20 0.58834 -0.00003 0.00000 0.05643 0.05675 0.64508 D21 -2.93928 0.00051 0.00000 0.00338 0.00355 -2.93572 D22 -1.48872 0.00125 0.00000 -0.01108 -0.01074 -1.49945 D23 -2.72559 -0.00053 0.00000 0.03882 0.03908 -2.68651 D24 0.02998 0.00001 0.00000 -0.01423 -0.01412 0.01587 D25 1.48054 0.00076 0.00000 -0.02869 -0.02840 1.45214 D26 -1.74689 0.00092 0.00000 -0.02849 -0.02844 -1.77533 D27 1.76297 0.00040 0.00000 0.02087 0.02076 1.78373 D28 1.81701 0.00049 0.00000 0.03992 0.03936 1.85637 D29 -2.38085 0.00059 0.00000 0.04145 0.04089 -2.33996 D30 1.91349 0.00037 0.00000 0.03366 0.03445 1.94794 D31 -2.32290 0.00008 0.00000 0.03836 0.03860 -2.28430 D32 -0.03665 -0.00011 0.00000 -0.01086 -0.01088 -0.04753 D33 -1.59175 0.00104 0.00000 0.03053 0.03027 -1.56148 D34 1.97240 0.00108 0.00000 0.02023 0.01968 1.99208 D35 0.09503 0.00024 0.00000 -0.02014 -0.02034 0.07469 D36 -1.23728 -0.00041 0.00000 -0.01311 -0.01298 -1.25026 D37 2.31145 -0.00025 0.00000 0.05323 0.05270 2.36415 D38 -2.14877 0.00021 0.00000 -0.04939 -0.04925 -2.19802 D39 2.80210 -0.00044 0.00000 -0.04236 -0.04189 2.76021 D40 0.06765 -0.00028 0.00000 0.02398 0.02379 0.09144 D41 1.43609 0.00021 0.00000 -0.06075 -0.06089 1.37520 D42 0.10377 -0.00043 0.00000 -0.05372 -0.05353 0.05024 D43 -2.63068 -0.00027 0.00000 0.01261 0.01215 -2.61853 D44 -1.95630 -0.00044 0.00000 -0.05116 -0.04995 -2.00624 D45 1.57400 -0.00016 0.00000 0.01334 0.01414 1.58814 Item Value Threshold Converged? Maximum Force 0.008450 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.125018 0.001800 NO RMS Displacement 0.030258 0.001200 NO Predicted change in Energy=-6.757297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.399248 -0.241923 0.111474 2 1 0 3.546023 0.076441 -0.507607 3 1 0 4.638171 -1.312661 0.053547 4 6 0 4.809257 0.503004 1.202223 5 1 0 5.368019 0.015376 2.016745 6 6 0 4.722748 1.905007 1.197741 7 1 0 5.228119 2.462597 2.002201 8 6 0 4.216619 2.587307 0.104851 9 1 0 3.375858 2.188605 -0.484068 10 1 0 4.336309 3.677899 0.041459 11 6 0 5.760759 0.583896 -1.303790 12 1 0 6.656884 0.211763 -0.785810 13 1 0 5.319535 -0.090583 -2.052171 14 6 0 5.554176 1.947623 -1.373949 15 1 0 4.903325 2.362228 -2.158209 16 1 0 6.323020 2.629224 -0.992402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101185 0.000000 3 H 1.098599 1.853992 0.000000 4 C 1.383025 2.168233 2.155311 0.000000 5 H 2.152853 3.113800 2.480021 1.101563 0.000000 6 C 2.427743 2.763430 3.416097 1.404676 2.158204 7 H 3.402397 3.849977 4.289273 2.157641 2.451259 8 C 2.835126 2.670066 3.923020 2.428943 3.405273 9 H 2.703602 2.119138 3.760496 2.781989 3.865966 10 H 3.920952 3.727804 4.999695 3.413358 4.287220 11 C 2.130414 2.407587 2.588339 2.681791 3.391668 12 H 2.471410 3.126207 2.665255 2.729620 3.090963 13 H 2.356096 2.357736 2.528197 3.347209 4.070583 14 C 2.886945 2.878289 3.675086 3.046062 3.907049 15 H 3.491010 3.129149 4.297322 3.841623 4.811849 16 H 3.628075 3.803083 4.412616 3.410084 4.098682 6 7 8 9 10 6 C 0.000000 7 H 1.101573 0.000000 8 C 1.384236 2.153746 0.000000 9 H 2.173252 3.112471 1.101212 0.000000 10 H 2.151621 2.473215 1.098970 1.848416 0.000000 11 C 3.013380 3.839635 2.895219 2.989112 3.662186 12 H 3.246912 3.857542 3.520139 3.842407 4.252475 13 H 3.860111 4.792182 3.611130 3.381054 4.421705 14 C 2.703087 3.430729 2.094064 2.365382 2.545670 15 H 3.391764 4.174276 2.375640 2.272894 2.625078 16 H 2.807507 3.192839 2.375426 3.022965 2.472975 11 12 13 14 15 11 C 0.000000 12 H 1.099922 0.000000 13 H 1.099852 1.866437 0.000000 14 C 1.381068 2.138945 2.160862 0.000000 15 H 2.151206 3.095634 2.490131 1.100259 0.000000 16 H 2.143937 2.449136 3.086656 1.096029 1.856321 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 -0.517807 1.367441 0.543004 2 1 0 -0.188199 1.005801 1.529505 3 1 0 -0.509739 2.459638 0.424853 4 6 0 -1.311611 0.586161 -0.276896 5 1 0 -1.942701 1.065108 -1.042256 6 6 0 -1.171108 -0.811167 -0.305996 7 1 0 -1.687441 -1.372114 -1.101106 8 6 0 -0.239239 -1.453486 0.490972 9 1 0 -0.018210 -1.106439 1.512428 10 1 0 -0.011176 -2.513908 0.314252 11 6 0 1.359362 0.825043 -0.305939 12 1 0 1.132298 1.253293 -1.293295 13 1 0 1.831040 1.504390 0.419100 14 6 0 1.516410 -0.542737 -0.197020 15 1 0 2.079686 -0.962535 0.649774 16 1 0 1.498395 -1.160760 -1.102007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3505447 3.8919094 2.4716324 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 142.2693120162 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998028 0.002150 0.004162 -0.062596 Ang= 7.20 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) = 0.112315079991 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.002938267 0.002439299 0.000332111 2 1 0.001193141 0.000069693 -0.000397173 3 1 -0.000043853 0.000040529 0.000204325 4 6 -0.001366702 0.008757686 -0.000178619 5 1 -0.000155784 0.000285089 0.000027742 6 6 0.000258598 -0.009291245 -0.000607993 7 1 -0.000250638 -0.000281875 -0.000011003 8 6 0.000586629 -0.001023018 0.000690279 9 1 0.000383137 -0.000955522 0.000443088 10 1 -0.000287657 0.000602211 0.000346892 11 6 -0.002631666 -0.004629981 0.001650389 12 1 -0.001200951 -0.002288033 -0.000007877 13 1 0.000796232 0.000292576 -0.000430671 14 6 -0.002553003 0.003278772 -0.002141955 15 1 0.000568971 0.000296506 -0.001165715 16 1 0.001765279 0.002407314 0.001246182 ------------------------------------------------------------------- Cartesian Forces: Max 0.009291245 RMS 0.002320127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009161417 RMS 0.001247481 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10867 0.00581 0.00899 0.01539 0.01759 Eigenvalues --- 0.01779 0.01953 0.02180 0.02320 0.02398 Eigenvalues --- 0.02854 0.02982 0.03063 0.04165 0.04448 Eigenvalues --- 0.04667 0.05368 0.05751 0.06706 0.07078 Eigenvalues --- 0.07677 0.08010 0.09004 0.09430 0.10744 Eigenvalues --- 0.10925 0.11681 0.15213 0.21935 0.24741 Eigenvalues --- 0.32874 0.34280 0.36685 0.40858 0.40971 Eigenvalues --- 0.41404 0.41694 0.42092 0.42434 0.66509 Eigenvalues --- 0.69136 0.77238 Eigenvectors required to have negative eigenvalues: D37 R4 D38 A7 A3 1 -0.24673 0.23510 0.23358 0.23096 -0.22776 R7 A20 A26 A32 A19 1 0.22575 -0.21903 0.21612 0.21151 0.21036 RFO step: Lambda0=6.855278972D-05 Lambda=-6.81481156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01547817 RMS(Int)= 0.00019457 Iteration 2 RMS(Cart)= 0.00016674 RMS(Int)= 0.00004974 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 0.00034 0.00000 0.00226 0.00223 2.08317 R2 2.07605 -0.00006 0.00000 0.00013 0.00013 2.07618 R3 2.61354 -0.00059 0.00000 -0.00435 -0.00435 2.60918 R4 4.67029 -0.00172 0.00000 -0.01319 -0.01318 4.65711 R5 4.54968 -0.00175 0.00000 -0.00904 -0.00904 4.54065 R6 2.08165 -0.00018 0.00000 0.00051 0.00051 2.08217 R7 2.65445 -0.00916 0.00000 -0.01664 -0.01662 2.63783 R8 2.08167 -0.00027 0.00000 0.00043 0.00043 2.08210 R9 2.61583 -0.00035 0.00000 -0.00435 -0.00433 2.61150 R10 2.08099 -0.00001 0.00000 -0.00178 -0.00174 2.07925 R11 2.07675 0.00055 0.00000 -0.00007 -0.00007 2.07668 R12 4.48890 0.00058 0.00000 0.00866 0.00868 4.49759 R13 4.46992 -0.00089 0.00000 0.00204 0.00201 4.47194 R14 5.71258 0.00065 0.00000 -0.00682 -0.00685 5.70573 R15 2.07855 0.00043 0.00000 0.00398 0.00397 2.08253 R16 2.07842 -0.00021 0.00000 -0.00017 -0.00017 2.07825 R17 2.60984 0.00419 0.00000 0.00654 0.00652 2.61636 R18 2.07919 0.00061 0.00000 -0.00014 -0.00014 2.07905 R19 2.07119 0.00214 0.00000 0.00730 0.00729 2.07849 A1 2.00495 0.00027 0.00000 0.00267 0.00261 2.00756 A2 2.11457 -0.00073 0.00000 -0.00319 -0.00318 2.11138 A3 2.03825 0.00006 0.00000 -0.00922 -0.00928 2.02897 A4 2.09679 0.00019 0.00000 0.00046 0.00052 2.09731 A5 1.53189 -0.00075 0.00000 -0.01138 -0.01141 1.52048 A6 1.48735 0.00141 0.00000 0.01995 0.02002 1.50736 A7 1.08614 -0.00006 0.00000 0.00956 0.00949 1.09563 A8 2.08875 0.00000 0.00000 0.00169 0.00169 2.09044 A9 2.11393 0.00052 0.00000 -0.00234 -0.00237 2.11157 A10 2.06624 -0.00041 0.00000 0.00183 0.00183 2.06807 A11 2.06534 -0.00049 0.00000 0.00219 0.00218 2.06752 A12 2.11415 0.00087 0.00000 -0.00284 -0.00284 2.11131 A13 2.08843 -0.00025 0.00000 0.00166 0.00165 2.09008 A14 2.12108 -0.00096 0.00000 -0.01194 -0.01187 2.10921 A15 2.08848 0.00027 0.00000 0.00396 0.00395 2.09243 A16 1.61998 0.00113 0.00000 0.00716 0.00705 1.62704 A17 1.99501 0.00041 0.00000 0.00798 0.00793 2.00294 A18 1.42959 -0.00044 0.00000 0.00499 0.00503 1.43462 A19 1.08713 0.00026 0.00000 0.01347 0.01341 1.10054 A20 2.12047 0.00002 0.00000 -0.01380 -0.01382 2.10666 A21 1.29401 0.00086 0.00000 0.00981 0.00978 1.30379 A22 1.65823 -0.00100 0.00000 -0.00033 -0.00027 1.65796 A23 2.02617 -0.00056 0.00000 -0.01330 -0.01328 2.01289 A24 2.07130 0.00058 0.00000 0.01923 0.01923 2.09053 A25 2.10711 0.00003 0.00000 -0.00663 -0.00662 2.10049 A26 1.03426 -0.00006 0.00000 0.01156 0.01147 1.04573 A27 1.79183 -0.00162 0.00000 -0.02065 -0.02062 1.77122 A28 1.25035 0.00101 0.00000 0.02208 0.02211 1.27246 A29 2.09069 0.00005 0.00000 -0.00219 -0.00212 2.08857 A30 2.08456 0.00072 0.00000 0.01824 0.01821 2.10277 A31 2.01391 -0.00043 0.00000 -0.01281 -0.01285 2.00106 A32 1.07900 -0.00035 0.00000 0.01074 0.01061 1.08961 D1 -1.80195 0.00051 0.00000 0.00752 0.00751 -1.79444 D2 1.72409 0.00121 0.00000 0.00750 0.00747 1.73155 D3 -0.04405 -0.00024 0.00000 -0.01040 -0.01044 -0.05449 D4 2.72710 -0.00038 0.00000 0.00463 0.00462 2.73172 D5 -0.59804 0.00028 0.00000 0.01231 0.01230 -0.58574 D6 -0.01013 0.00036 0.00000 0.00419 0.00418 -0.00595 D7 2.94791 0.00101 0.00000 0.01187 0.01187 2.95978 D8 -1.48710 0.00043 0.00000 0.00572 0.00571 -1.48139 D9 1.47094 0.00108 0.00000 0.01340 0.01339 1.48433 D10 0.09939 0.00049 0.00000 0.02295 0.02294 0.12233 D11 2.13909 0.00039 0.00000 0.01782 0.01792 2.15701 D12 -2.04106 0.00054 0.00000 0.01777 0.01781 -2.02325 D13 0.10377 0.00051 0.00000 0.02367 0.02361 0.12738 D14 2.04513 0.00033 0.00000 0.01434 0.01428 2.05940 D15 -2.13403 0.00058 0.00000 0.00687 0.00686 -2.12717 D16 -2.94699 -0.00074 0.00000 -0.01379 -0.01379 -2.96078 D17 0.00705 0.00002 0.00000 -0.00748 -0.00750 -0.00045 D18 0.01336 -0.00006 0.00000 -0.00621 -0.00621 0.00715 D19 2.96740 0.00070 0.00000 0.00010 0.00008 2.96748 D20 0.64508 -0.00048 0.00000 -0.01188 -0.01187 0.63321 D21 -2.93572 -0.00113 0.00000 -0.00987 -0.00986 -2.94558 D22 -1.49945 -0.00100 0.00000 -0.00016 -0.00013 -1.49958 D23 -2.68651 0.00027 0.00000 -0.00544 -0.00545 -2.69196 D24 0.01587 -0.00038 0.00000 -0.00343 -0.00343 0.01243 D25 1.45214 -0.00025 0.00000 0.00628 0.00630 1.45844 D26 -1.77533 -0.00075 0.00000 -0.00075 -0.00080 -1.77613 D27 1.78373 -0.00012 0.00000 -0.00205 -0.00211 1.78163 D28 1.85637 -0.00041 0.00000 0.00466 0.00456 1.86093 D29 -2.33996 -0.00028 0.00000 0.00758 0.00753 -2.33243 D30 1.94794 -0.00050 0.00000 0.01740 0.01759 1.96553 D31 -2.28430 0.00005 0.00000 0.02218 0.02213 -2.26218 D32 -0.04753 -0.00026 0.00000 -0.01091 -0.01089 -0.05843 D33 -1.56148 -0.00103 0.00000 -0.00918 -0.00929 -1.57077 D34 1.99208 -0.00117 0.00000 -0.00561 -0.00573 1.98635 D35 0.07469 -0.00004 0.00000 -0.00684 -0.00676 0.06793 D36 -1.25026 -0.00034 0.00000 -0.02114 -0.02107 -1.27133 D37 2.36415 -0.00104 0.00000 -0.02541 -0.02542 2.33873 D38 -2.19802 0.00038 0.00000 -0.00005 0.00000 -2.19802 D39 2.76021 0.00008 0.00000 -0.01435 -0.01431 2.74590 D40 0.09144 -0.00061 0.00000 -0.01862 -0.01866 0.07278 D41 1.37520 0.00037 0.00000 0.00490 0.00491 1.38011 D42 0.05024 0.00006 0.00000 -0.00940 -0.00940 0.04084 D43 -2.61853 -0.00063 0.00000 -0.01367 -0.01375 -2.63228 D44 -2.00624 0.00181 0.00000 0.01476 0.01487 -1.99138 D45 1.58814 0.00104 0.00000 0.00835 0.00843 1.59658 Item Value Threshold Converged? Maximum Force 0.009161 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.063094 0.001800 NO RMS Displacement 0.015452 0.001200 NO Predicted change in Energy=-3.097581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.402706 -0.232036 0.119781 2 1 0 3.552401 0.093572 -0.501644 3 1 0 4.635905 -1.304184 0.063352 4 6 0 4.811958 0.510628 1.209439 5 1 0 5.368808 0.023233 2.025774 6 6 0 4.719059 1.903408 1.205609 7 1 0 5.211926 2.464733 2.015520 8 6 0 4.215185 2.579487 0.110711 9 1 0 3.387480 2.159233 -0.479994 10 1 0 4.318268 3.671688 0.046531 11 6 0 5.759669 0.580087 -1.316966 12 1 0 6.649527 0.178375 -0.805849 13 1 0 5.311173 -0.082572 -2.071423 14 6 0 5.564469 1.949151 -1.383686 15 1 0 4.925458 2.370197 -2.174124 16 1 0 6.324076 2.640807 -0.990798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102365 0.000000 3 H 1.098666 1.856589 0.000000 4 C 1.380721 2.165231 2.153613 0.000000 5 H 2.152051 3.113218 2.479976 1.101834 0.000000 6 C 2.416448 2.747965 3.405923 1.395880 2.151721 7 H 3.394293 3.835693 4.283397 2.151341 2.446556 8 C 2.817784 2.644623 3.906679 2.417337 3.395989 9 H 2.666192 2.072347 3.721430 2.757031 3.842789 10 H 3.905324 3.699994 4.986028 3.404172 4.281619 11 C 2.136618 2.402806 2.592026 2.699203 3.411271 12 H 2.464434 3.113184 2.647294 2.747442 3.111656 13 H 2.376768 2.364003 2.550605 3.371224 4.098968 14 C 2.892695 2.875689 3.679720 3.059398 3.920697 15 H 3.508118 3.140938 4.311753 3.862561 4.831557 16 H 3.630189 3.796031 4.418608 3.415436 4.106572 6 7 8 9 10 6 C 0.000000 7 H 1.101798 0.000000 8 C 1.381946 2.152896 0.000000 9 H 2.163286 3.106368 1.100291 0.000000 10 H 2.151955 2.476345 1.098931 1.852326 0.000000 11 C 3.032727 3.867476 2.901946 2.970102 3.673521 12 H 3.278477 3.905670 3.539977 3.830265 4.285389 13 H 3.877326 4.816816 3.612403 3.355433 4.423353 14 C 2.724199 3.456113 2.109766 2.366448 2.562356 15 H 3.418054 4.200491 2.401824 2.297817 2.644592 16 H 2.818517 3.210269 2.380021 3.019343 2.482344 11 12 13 14 15 11 C 0.000000 12 H 1.102025 0.000000 13 H 1.099760 1.860365 0.000000 14 C 1.384518 2.155666 2.159870 0.000000 15 H 2.152933 3.106231 2.485035 1.100185 0.000000 16 H 2.161367 2.490722 3.100083 1.099887 1.851924 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 -0.458016 1.380572 0.539064 2 1 0 -0.141837 0.995876 1.522552 3 1 0 -0.401769 2.472059 0.426996 4 6 0 -1.287583 0.640817 -0.280063 5 1 0 -1.897906 1.149407 -1.043529 6 6 0 -1.216812 -0.753060 -0.304183 7 1 0 -1.768494 -1.293279 -1.090166 8 6 0 -0.313893 -1.433110 0.490828 9 1 0 -0.071739 -1.075190 1.502705 10 1 0 -0.141129 -2.506179 0.328581 11 6 0 1.408706 0.764851 -0.298415 12 1 0 1.204018 1.233459 -1.274616 13 1 0 1.916317 1.408105 0.435088 14 6 0 1.501924 -0.613243 -0.203244 15 1 0 2.055283 -1.065101 0.633431 16 1 0 1.441300 -1.240123 -1.104964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845867 3.8474340 2.4600928 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 142.1967328046 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.000396 0.000330 0.023443 Ang= -2.69 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) = 0.112039461221 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.001161026 -0.000461208 -0.001372402 2 1 0.001665517 -0.000827057 -0.000252671 3 1 -0.000037530 0.000178025 -0.000144651 4 6 0.000045336 -0.001474517 0.001234343 5 1 -0.000033879 -0.000066976 0.000012487 6 6 0.001205586 0.001542730 0.000545041 7 1 0.000022661 0.000067811 -0.000060356 8 6 -0.001010414 0.001243938 0.000123253 9 1 -0.000140558 0.000011517 -0.000879456 10 1 -0.000158804 0.000192117 -0.000068898 11 6 -0.001055706 0.001448057 0.001289590 12 1 -0.002439730 0.000144971 -0.000156162 13 1 -0.000158612 0.000201948 -0.000013657 14 6 0.001055918 -0.001271969 -0.000880831 15 1 -0.000436230 -0.000049329 -0.000238862 16 1 0.000315420 -0.000880057 0.000863231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439730 RMS 0.000849320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228334 RMS 0.000510510 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11111 -0.00291 0.00896 0.01218 0.01541 Eigenvalues --- 0.01770 0.01961 0.02185 0.02283 0.02441 Eigenvalues --- 0.02862 0.02956 0.03055 0.04099 0.04651 Eigenvalues --- 0.04952 0.05531 0.05736 0.06752 0.06968 Eigenvalues --- 0.08001 0.08142 0.09164 0.09281 0.10806 Eigenvalues --- 0.10944 0.11837 0.15255 0.22060 0.24888 Eigenvalues --- 0.32924 0.35157 0.37054 0.40858 0.40995 Eigenvalues --- 0.41404 0.41696 0.42088 0.42597 0.66544 Eigenvalues --- 0.69500 0.77262 Eigenvectors required to have negative eigenvalues: D37 A7 R7 A3 A20 1 0.25962 -0.23301 -0.23111 0.23041 0.22478 D38 A26 A19 R4 A32 1 -0.22337 -0.22086 -0.21224 -0.21146 -0.21095 RFO step: Lambda0=3.551164869D-06 Lambda=-3.47128730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.09359021 RMS(Int)= 0.00693203 Iteration 2 RMS(Cart)= 0.00790089 RMS(Int)= 0.00203467 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00203463 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00203463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 -0.00048 0.00000 -0.00493 -0.00425 2.07892 R2 2.07618 -0.00017 0.00000 0.00357 0.00357 2.07975 R3 2.60918 0.00125 0.00000 0.01003 0.01104 2.62022 R4 4.65711 -0.00179 0.00000 -0.12382 -0.12333 4.53377 R5 4.54065 -0.00111 0.00000 -0.09733 -0.09836 4.44228 R6 2.08217 0.00002 0.00000 0.00018 0.00018 2.08235 R7 2.63783 0.00223 0.00000 0.00470 0.00474 2.64257 R8 2.08210 0.00000 0.00000 -0.00091 -0.00091 2.08119 R9 2.61150 0.00124 0.00000 0.01713 0.01619 2.62769 R10 2.07925 0.00053 0.00000 0.01389 0.01397 2.09322 R11 2.07668 0.00018 0.00000 -0.00296 -0.00296 2.07371 R12 4.49759 0.00013 0.00000 0.03636 0.03902 4.53660 R13 4.47194 0.00005 0.00000 0.01940 0.01978 4.49171 R14 5.70573 0.00001 0.00000 0.07381 0.07134 5.77707 R15 2.08253 -0.00087 0.00000 -0.00632 -0.00612 2.07641 R16 2.07825 -0.00005 0.00000 0.00407 0.00407 2.08231 R17 2.61636 -0.00145 0.00000 -0.01391 -0.01402 2.60234 R18 2.07905 0.00041 0.00000 0.00165 0.00165 2.08070 R19 2.07849 0.00017 0.00000 -0.01084 -0.01040 2.06809 A1 2.00756 -0.00025 0.00000 -0.01002 -0.01175 1.99581 A2 2.11138 0.00023 0.00000 0.01819 0.01996 2.13134 A3 2.02897 -0.00027 0.00000 -0.00700 -0.01117 2.01781 A4 2.09731 0.00008 0.00000 -0.01667 -0.01633 2.08097 A5 1.52048 0.00027 0.00000 -0.06347 -0.06149 1.45899 A6 1.50736 -0.00014 0.00000 0.08262 0.08046 1.58782 A7 1.09563 0.00025 0.00000 -0.00025 -0.00504 1.09059 A8 2.09044 -0.00004 0.00000 -0.01299 -0.01246 2.07798 A9 2.11157 -0.00003 0.00000 0.01667 0.01568 2.12724 A10 2.06807 0.00002 0.00000 -0.00432 -0.00417 2.06390 A11 2.06752 -0.00001 0.00000 -0.00053 0.00086 2.06837 A12 2.11131 0.00010 0.00000 0.00653 0.00309 2.11440 A13 2.09008 -0.00012 0.00000 -0.00629 -0.00455 2.08552 A14 2.10921 0.00049 0.00000 0.00793 0.00621 2.11542 A15 2.09243 -0.00012 0.00000 0.00531 0.00838 2.10081 A16 1.62704 -0.00074 0.00000 -0.10999 -0.11073 1.51631 A17 2.00294 -0.00017 0.00000 -0.01128 -0.01217 1.99077 A18 1.43462 0.00057 0.00000 0.09851 0.10055 1.53518 A19 1.10054 0.00028 0.00000 -0.00054 -0.00508 1.09547 A20 2.10666 -0.00052 0.00000 -0.02445 -0.02745 2.07921 A21 1.30379 -0.00021 0.00000 -0.01909 -0.01617 1.28761 A22 1.65796 0.00108 0.00000 0.09633 0.09335 1.75131 A23 2.01289 0.00023 0.00000 -0.01362 -0.01568 1.99720 A24 2.09053 -0.00040 0.00000 -0.00435 -0.00263 2.08790 A25 2.10049 0.00001 0.00000 -0.01112 -0.01239 2.08810 A26 1.04573 0.00052 0.00000 0.01126 0.00579 1.05152 A27 1.77122 0.00046 0.00000 -0.04850 -0.05233 1.71888 A28 1.27246 -0.00025 0.00000 0.05258 0.05386 1.32632 A29 2.08857 0.00003 0.00000 0.01216 0.01312 2.10169 A30 2.10277 -0.00053 0.00000 -0.04075 -0.04019 2.06258 A31 2.00106 0.00051 0.00000 0.01874 0.01801 2.01907 A32 1.08961 0.00025 0.00000 -0.00771 -0.01336 1.07625 D1 -1.79444 -0.00013 0.00000 -0.00160 -0.00364 -1.79809 D2 1.73155 -0.00032 0.00000 0.02582 0.02231 1.75386 D3 -0.05449 -0.00009 0.00000 -0.09045 -0.09155 -0.14604 D4 2.73172 0.00004 0.00000 0.00426 0.00439 2.73611 D5 -0.58574 -0.00034 0.00000 -0.00045 -0.00234 -0.58808 D6 -0.00595 -0.00009 0.00000 0.03110 0.03003 0.02408 D7 2.95978 -0.00047 0.00000 0.02639 0.02330 2.98308 D8 -1.48139 -0.00031 0.00000 0.05417 0.05330 -1.42810 D9 1.48433 -0.00070 0.00000 0.04946 0.04657 1.53090 D10 0.12233 0.00020 0.00000 0.20080 0.20134 0.32367 D11 2.15701 0.00001 0.00000 0.15473 0.15588 2.31289 D12 -2.02325 0.00007 0.00000 0.13660 0.13533 -1.88791 D13 0.12738 0.00019 0.00000 0.20795 0.20682 0.33420 D14 2.05940 0.00038 0.00000 0.18359 0.18291 2.24232 D15 -2.12717 0.00012 0.00000 0.14757 0.14690 -1.98027 D16 -2.96078 0.00035 0.00000 -0.05693 -0.05506 -3.01584 D17 -0.00045 0.00013 0.00000 -0.05949 -0.05930 -0.05974 D18 0.00715 -0.00003 0.00000 -0.06247 -0.06257 -0.05542 D19 2.96748 -0.00025 0.00000 -0.06503 -0.06681 2.90067 D20 0.63321 -0.00013 0.00000 0.01398 0.01520 0.64841 D21 -2.94558 0.00038 0.00000 0.01638 0.01873 -2.92685 D22 -1.49958 0.00061 0.00000 0.06700 0.07016 -1.42941 D23 -2.69196 -0.00033 0.00000 0.01200 0.01148 -2.68047 D24 0.01243 0.00017 0.00000 0.01440 0.01501 0.02745 D25 1.45844 0.00040 0.00000 0.06502 0.06644 1.52488 D26 -1.77613 0.00075 0.00000 0.04307 0.04573 -1.73040 D27 1.78163 0.00027 0.00000 0.03715 0.03787 1.81950 D28 1.86093 0.00039 0.00000 0.13924 0.13886 1.99979 D29 -2.33243 0.00036 0.00000 0.15710 0.15335 -2.17909 D30 1.96553 -0.00002 0.00000 0.12386 0.12269 2.08823 D31 -2.26218 -0.00011 0.00000 0.15183 0.15054 -2.11164 D32 -0.05843 -0.00009 0.00000 -0.09600 -0.09583 -0.15426 D33 -1.57077 0.00027 0.00000 -0.05380 -0.05596 -1.62673 D34 1.98635 0.00065 0.00000 0.02117 0.01660 2.00295 D35 0.06793 -0.00027 0.00000 -0.10806 -0.10909 -0.04115 D36 -1.27133 -0.00022 0.00000 -0.14354 -0.14312 -1.41446 D37 2.33873 -0.00039 0.00000 -0.12465 -0.12658 2.21216 D38 -2.19802 -0.00024 0.00000 -0.15262 -0.15226 -2.35027 D39 2.74590 -0.00019 0.00000 -0.18811 -0.18629 2.55961 D40 0.07278 -0.00036 0.00000 -0.16922 -0.16975 -0.09696 D41 1.38011 0.00012 0.00000 -0.07338 -0.07530 1.30481 D42 0.04084 0.00017 0.00000 -0.10886 -0.10934 -0.06850 D43 -2.63228 0.00000 0.00000 -0.08997 -0.09279 -2.72507 D44 -1.99138 -0.00019 0.00000 -0.01398 -0.01093 -2.00231 D45 1.59658 -0.00024 0.00000 0.00468 0.00515 1.60173 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.316041 0.001800 NO RMS Displacement 0.093082 0.001200 NO Predicted change in Energy=-1.887127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.450064 -0.241987 0.134044 2 1 0 3.568999 0.004429 -0.476904 3 1 0 4.732874 -1.305405 0.114428 4 6 0 4.849044 0.545142 1.203530 5 1 0 5.461201 0.094066 2.001054 6 6 0 4.685396 1.933919 1.200022 7 1 0 5.128836 2.517543 2.022000 8 6 0 4.176418 2.595323 0.087810 9 1 0 3.372301 2.147137 -0.528214 10 1 0 4.238479 3.688569 0.015952 11 6 0 5.681846 0.561851 -1.343623 12 1 0 6.574313 0.065695 -0.937830 13 1 0 5.164717 -0.005541 -2.134101 14 6 0 5.600721 1.936469 -1.327884 15 1 0 5.077745 2.473314 -2.134498 16 1 0 6.395114 2.495281 -0.823556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100115 0.000000 3 H 1.100557 1.849309 0.000000 4 C 1.386563 2.180537 2.150387 0.000000 5 H 2.149664 3.119093 2.459337 1.101931 0.000000 6 C 2.434391 2.789508 3.416722 1.398390 2.151415 7 H 3.411761 3.872125 4.290752 2.153728 2.446252 8 C 2.850850 2.720402 3.940308 2.429094 3.401096 9 H 2.703345 2.152329 3.766191 2.783181 3.869858 10 H 3.938018 3.776771 5.019353 3.415298 4.284405 11 C 2.084933 2.350754 2.552079 2.679893 3.384431 12 H 2.399170 3.041072 2.525482 2.791388 3.142748 13 H 2.389795 2.300591 2.632873 3.397453 4.146967 14 C 2.864772 2.929990 3.652830 2.984772 3.807328 15 H 3.593484 3.334565 4.410819 3.861681 4.786507 16 H 3.491827 3.783046 4.253007 3.209743 3.823146 6 7 8 9 10 6 C 0.000000 7 H 1.101319 0.000000 8 C 1.390514 2.157369 0.000000 9 H 2.180936 3.118687 1.107683 0.000000 10 H 2.163458 2.487622 1.097362 1.849972 0.000000 11 C 3.057060 3.931663 2.906944 2.917538 3.702448 12 H 3.410086 4.106283 3.633298 3.840973 4.414866 13 H 3.886854 4.862142 3.560635 3.228878 4.373454 14 C 2.688519 3.432498 2.113508 2.376912 2.594505 15 H 3.400575 4.157047 2.401235 2.365392 2.608764 16 H 2.707975 3.114666 2.400668 3.057095 2.603801 11 12 13 14 15 11 C 0.000000 12 H 1.098789 0.000000 13 H 1.101913 1.850163 0.000000 14 C 1.377100 2.144719 2.147438 0.000000 15 H 2.155020 3.077070 2.480381 1.101060 0.000000 16 H 2.125411 2.438865 3.079857 1.094384 1.858631 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 0.037913 1.462924 0.511262 2 1 0 0.214902 1.058832 1.519051 3 1 0 0.434007 2.477483 0.353132 4 6 0 -0.991656 1.004491 -0.296440 5 1 0 -1.376524 1.658194 -1.095690 6 6 0 -1.410913 -0.329362 -0.272874 7 1 0 -2.148829 -0.661706 -1.019822 8 6 0 -0.762310 -1.273308 0.515674 9 1 0 -0.371197 -1.012160 1.518566 10 1 0 -0.963548 -2.343315 0.378592 11 6 0 1.585621 0.273797 -0.221895 12 1 0 1.662810 0.860325 -1.147834 13 1 0 2.265206 0.599623 0.581980 14 6 0 1.181595 -1.041383 -0.280793 15 1 0 1.583222 -1.780302 0.429859 16 1 0 0.858447 -1.439923 -1.247446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548090 3.9084192 2.4694120 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 142.2901568350 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986060 -0.004061 -0.003131 0.166313 Ang= -19.16 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) = 0.112332621996 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.005708209 0.002346456 -0.005283436 2 1 -0.001531134 0.000925928 0.001888765 3 1 -0.000041485 0.000505412 -0.000347138 4 6 -0.002896217 0.007488056 0.001787415 5 1 -0.001270374 -0.000014764 0.001014626 6 6 0.000068118 -0.005352842 -0.004642932 7 1 0.000496331 0.000049903 -0.000333133 8 6 0.001032448 -0.009104078 -0.003672371 9 1 0.003381482 0.000830841 0.002924708 10 1 0.000997785 0.000443143 0.000610725 11 6 -0.004025663 -0.017328356 0.000202874 12 1 0.000511051 -0.001037559 0.001988749 13 1 0.000103880 -0.000039531 -0.000251304 14 6 -0.004881208 0.015869715 0.002101671 15 1 -0.000850713 -0.000235811 0.001339837 16 1 0.003197491 0.004653486 0.000670941 ------------------------------------------------------------------- Cartesian Forces: Max 0.017328356 RMS 0.004450151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014815931 RMS 0.002317367 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.11134 0.00214 0.00974 0.01221 0.01537 Eigenvalues --- 0.01772 0.01954 0.02198 0.02293 0.02438 Eigenvalues --- 0.02868 0.02953 0.03073 0.04174 0.04628 Eigenvalues --- 0.04887 0.05508 0.05767 0.06771 0.06866 Eigenvalues --- 0.08005 0.08127 0.09180 0.09266 0.10801 Eigenvalues --- 0.10937 0.11832 0.15240 0.21932 0.24880 Eigenvalues --- 0.33075 0.35136 0.36842 0.40852 0.40999 Eigenvalues --- 0.41403 0.41695 0.42115 0.42513 0.66506 Eigenvalues --- 0.69721 0.77264 Eigenvectors required to have negative eigenvalues: D38 D37 A7 R7 R4 1 -0.24559 0.23630 -0.22916 -0.22895 -0.22722 A3 A26 A32 A20 A19 1 0.22515 -0.21621 -0.21522 0.21480 -0.21334 RFO step: Lambda0=9.936441463D-04 Lambda=-2.08356703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874302 RMS(Int)= 0.00076902 Iteration 2 RMS(Cart)= 0.00062600 RMS(Int)= 0.00020963 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07892 0.00014 0.00000 0.00233 0.00246 2.08137 R2 2.07975 -0.00049 0.00000 -0.00284 -0.00284 2.07691 R3 2.62022 0.00013 0.00000 -0.01312 -0.01302 2.60720 R4 4.53377 -0.00203 0.00000 0.01671 0.01657 4.55035 R5 4.44228 -0.00199 0.00000 0.02332 0.02319 4.46547 R6 2.08235 0.00003 0.00000 -0.00015 -0.00015 2.08219 R7 2.64257 -0.00797 0.00000 0.00723 0.00716 2.64973 R8 2.08119 -0.00002 0.00000 0.00038 0.00038 2.08158 R9 2.62769 -0.00439 0.00000 -0.01116 -0.01134 2.61636 R10 2.09322 -0.00459 0.00000 -0.01234 -0.01243 2.08079 R11 2.07371 0.00046 0.00000 0.00267 0.00267 2.07638 R12 4.53660 -0.00160 0.00000 0.01502 0.01508 4.55168 R13 4.49171 -0.00418 0.00000 0.00929 0.00943 4.50115 R14 5.77707 0.00116 0.00000 0.01638 0.01645 5.79352 R15 2.07641 0.00141 0.00000 0.00685 0.00706 2.08347 R16 2.08231 0.00015 0.00000 -0.00231 -0.00231 2.08000 R17 2.60234 0.01482 0.00000 0.01335 0.01342 2.61576 R18 2.08070 -0.00069 0.00000 -0.00115 -0.00115 2.07956 R19 2.06809 0.00261 0.00000 0.01862 0.01843 2.08651 A1 1.99581 0.00049 0.00000 0.00874 0.00880 2.00462 A2 2.13134 -0.00220 0.00000 -0.01792 -0.01801 2.11333 A3 2.01781 0.00217 0.00000 -0.02366 -0.02396 1.99385 A4 2.08097 0.00095 0.00000 0.01492 0.01481 2.09579 A5 1.45899 -0.00114 0.00000 0.00855 0.00878 1.46777 A6 1.58782 0.00110 0.00000 0.00748 0.00719 1.59501 A7 1.09059 -0.00186 0.00000 0.03184 0.03176 1.12235 A8 2.07798 0.00082 0.00000 0.01346 0.01351 2.09148 A9 2.12724 -0.00094 0.00000 -0.01479 -0.01478 2.11247 A10 2.06390 0.00023 0.00000 0.00188 0.00183 2.06573 A11 2.06837 -0.00053 0.00000 -0.00157 -0.00139 2.06698 A12 2.11440 0.00160 0.00000 -0.00230 -0.00258 2.11182 A13 2.08552 -0.00084 0.00000 0.00519 0.00526 2.09078 A14 2.11542 -0.00069 0.00000 -0.00935 -0.00951 2.10591 A15 2.10081 -0.00088 0.00000 -0.00553 -0.00532 2.09549 A16 1.51631 0.00067 0.00000 0.02719 0.02721 1.54352 A17 1.99077 0.00066 0.00000 0.01647 0.01647 2.00724 A18 1.53518 -0.00279 0.00000 -0.04235 -0.04245 1.49273 A19 1.09547 -0.00262 0.00000 -0.00150 -0.00170 1.09377 A20 2.07921 0.00160 0.00000 -0.03191 -0.03201 2.04720 A21 1.28761 0.00018 0.00000 -0.00888 -0.00868 1.27894 A22 1.75131 -0.00193 0.00000 -0.01185 -0.01183 1.73948 A23 1.99720 0.00015 0.00000 0.01072 0.01008 2.00729 A24 2.08790 -0.00014 0.00000 0.01010 0.00949 2.09739 A25 2.08810 0.00021 0.00000 0.00714 0.00654 2.09465 A26 1.05152 -0.00181 0.00000 0.03483 0.03466 1.08618 A27 1.71888 -0.00340 0.00000 -0.02461 -0.02417 1.69471 A28 1.32632 0.00002 0.00000 -0.01573 -0.01597 1.31034 A29 2.10169 -0.00040 0.00000 -0.00652 -0.00687 2.09481 A30 2.06258 0.00157 0.00000 0.03101 0.03064 2.09323 A31 2.01907 -0.00076 0.00000 -0.00678 -0.00699 2.01208 A32 1.07625 -0.00374 0.00000 -0.00387 -0.00399 1.07226 D1 -1.79809 0.00003 0.00000 0.01513 0.01537 -1.78271 D2 1.75386 0.00171 0.00000 -0.00379 -0.00335 1.75052 D3 -0.14604 -0.00002 0.00000 0.01836 0.01850 -0.12754 D4 2.73611 -0.00190 0.00000 -0.01073 -0.01088 2.72523 D5 -0.58808 -0.00118 0.00000 -0.00696 -0.00702 -0.59510 D6 0.02408 0.00000 0.00000 -0.02864 -0.02866 -0.00458 D7 2.98308 0.00073 0.00000 -0.02487 -0.02481 2.95827 D8 -1.42810 0.00074 0.00000 -0.04190 -0.04223 -1.47033 D9 1.53090 0.00147 0.00000 -0.03813 -0.03838 1.49252 D10 0.32367 -0.00030 0.00000 -0.04233 -0.04235 0.28132 D11 2.31289 -0.00010 0.00000 -0.03069 -0.03075 2.28214 D12 -1.88791 0.00078 0.00000 -0.01693 -0.01698 -1.90489 D13 0.33420 -0.00039 0.00000 -0.04544 -0.04515 0.28905 D14 2.24232 -0.00030 0.00000 -0.03384 -0.03374 2.20857 D15 -1.98027 0.00037 0.00000 -0.02409 -0.02442 -2.00469 D16 -3.01584 -0.00060 0.00000 0.03782 0.03750 -2.97834 D17 -0.05974 0.00072 0.00000 0.04652 0.04615 -0.01360 D18 -0.05542 0.00018 0.00000 0.04274 0.04251 -0.01291 D19 2.90067 0.00151 0.00000 0.05145 0.05116 2.95183 D20 0.64841 0.00063 0.00000 -0.03188 -0.03210 0.61632 D21 -2.92685 -0.00170 0.00000 -0.02362 -0.02369 -2.95054 D22 -1.42941 -0.00446 0.00000 -0.05625 -0.05647 -1.48589 D23 -2.68047 0.00201 0.00000 -0.02381 -0.02404 -2.70452 D24 0.02745 -0.00032 0.00000 -0.01555 -0.01564 0.01181 D25 1.52488 -0.00308 0.00000 -0.04818 -0.04842 1.47647 D26 -1.73040 -0.00306 0.00000 -0.02728 -0.02716 -1.75756 D27 1.81950 -0.00054 0.00000 -0.03040 -0.03049 1.78901 D28 1.99979 0.00008 0.00000 -0.01159 -0.01146 1.98832 D29 -2.17909 -0.00062 0.00000 -0.01558 -0.01582 -2.19491 D30 2.08823 0.00027 0.00000 0.00009 -0.00008 2.08815 D31 -2.11164 0.00054 0.00000 -0.00215 -0.00208 -2.11372 D32 -0.15426 0.00008 0.00000 0.02127 0.02109 -0.13317 D33 -1.62673 -0.00086 0.00000 0.03932 0.03957 -1.58716 D34 2.00295 -0.00138 0.00000 -0.02020 -0.02019 1.98276 D35 -0.04115 -0.00035 0.00000 0.00714 0.00717 -0.03398 D36 -1.41446 0.00156 0.00000 0.03962 0.03944 -1.37502 D37 2.21216 0.00084 0.00000 0.00107 0.00089 2.21304 D38 -2.35027 -0.00065 0.00000 0.05457 0.05477 -2.29550 D39 2.55961 0.00127 0.00000 0.08705 0.08704 2.64665 D40 -0.09696 0.00054 0.00000 0.04850 0.04849 -0.04848 D41 1.30481 -0.00118 0.00000 -0.00910 -0.00902 1.29579 D42 -0.06850 0.00074 0.00000 0.02338 0.02325 -0.04524 D43 -2.72507 0.00001 0.00000 -0.01517 -0.01530 -2.74037 D44 -2.00231 0.00154 0.00000 0.01875 0.01857 -1.98374 D45 1.60173 0.00078 0.00000 -0.01743 -0.01763 1.58409 Item Value Threshold Converged? Maximum Force 0.014816 0.000450 NO RMS Force 0.002317 0.000300 NO Maximum Displacement 0.115162 0.001800 NO RMS Displacement 0.028736 0.001200 NO Predicted change in Energy=-5.940743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.444140 -0.244238 0.149933 2 1 0 3.579237 0.037850 -0.470940 3 1 0 4.711783 -1.309551 0.112619 4 6 0 4.831790 0.528903 1.224863 5 1 0 5.406618 0.074637 2.047838 6 6 0 4.696541 1.924282 1.197881 7 1 0 5.159301 2.511736 2.006646 8 6 0 4.184570 2.569663 0.085113 9 1 0 3.387049 2.105580 -0.515737 10 1 0 4.250009 3.663525 0.004568 11 6 0 5.700022 0.576878 -1.362905 12 1 0 6.576533 0.073574 -0.922482 13 1 0 5.169853 -0.002160 -2.134364 14 6 0 5.612552 1.958266 -1.351738 15 1 0 5.048147 2.480638 -2.138866 16 1 0 6.399921 2.556223 -0.860195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101414 0.000000 3 H 1.099053 1.854371 0.000000 4 C 1.379672 2.164664 2.152070 0.000000 5 H 2.151764 3.112060 2.478678 1.101850 0.000000 6 C 2.421648 2.755350 3.411115 1.402178 2.155882 7 H 3.399152 3.841243 4.288339 2.156403 2.449963 8 C 2.826592 2.661898 3.914973 2.425413 3.401595 9 H 2.661241 2.077125 3.716567 2.757331 3.843866 10 H 3.915282 3.717736 4.995638 3.413714 4.288685 11 C 2.130763 2.363024 2.590831 2.729959 3.459986 12 H 2.407941 3.031328 2.542000 2.804023 3.192413 13 H 2.408999 2.301877 2.639703 3.417707 4.189603 14 C 2.910537 2.932264 3.692472 3.048202 3.891989 15 H 3.609484 3.302557 4.421296 3.894965 4.842089 16 H 3.562025 3.801313 4.329017 3.304017 3.949883 6 7 8 9 10 6 C 0.000000 7 H 1.101523 0.000000 8 C 1.384515 2.155400 0.000000 9 H 2.164284 3.109383 1.101106 0.000000 10 H 2.156004 2.482287 1.098774 1.855428 0.000000 11 C 3.062694 3.923001 2.892153 2.899046 3.674223 12 H 3.384587 4.066076 3.601000 3.803590 4.377201 13 H 3.878023 4.844353 3.537109 3.200142 4.342625 14 C 2.709388 3.433731 2.116006 2.381903 2.569825 15 H 3.401034 4.147119 2.387420 2.352543 2.574987 16 H 2.745274 3.124084 2.408645 3.065800 2.568279 11 12 13 14 15 11 C 0.000000 12 H 1.102524 0.000000 13 H 1.100688 1.858264 0.000000 14 C 1.384199 2.159996 2.156793 0.000000 15 H 2.156700 3.099921 2.485783 1.100453 0.000000 16 H 2.158791 2.489702 3.111575 1.104136 1.862259 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 -0.423187 1.410623 0.500763 2 1 0 -0.121843 1.052055 1.497626 3 1 0 -0.336860 2.496517 0.354828 4 6 0 -1.274026 0.671444 -0.294964 5 1 0 -1.869965 1.173153 -1.074206 6 6 0 -1.242876 -0.730303 -0.279574 7 1 0 -1.824897 -1.276142 -1.038958 8 6 0 -0.346126 -1.414831 0.523012 9 1 0 -0.068372 -1.024314 1.514366 10 1 0 -0.207811 -2.497294 0.394767 11 6 0 1.454763 0.718992 -0.230745 12 1 0 1.318834 1.299858 -1.157933 13 1 0 1.979195 1.249932 0.578320 14 6 0 1.465703 -0.664553 -0.271873 15 1 0 2.033984 -1.233282 0.479526 16 1 0 1.292233 -1.188714 -1.228053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757710 3.8380628 2.4460675 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 142.0874654890 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988572 0.004207 0.001301 -0.150688 Ang= 17.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111814987448 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.000925736 -0.000815318 -0.000862648 2 1 0.000192141 -0.000538272 0.000128101 3 1 0.000137161 0.000332517 -0.000332602 4 6 0.000062825 0.005180375 0.000235395 5 1 -0.000244796 0.000154751 -0.000026182 6 6 -0.000169118 -0.002491230 -0.002434807 7 1 0.000194817 -0.000105156 -0.000300732 8 6 0.000487221 -0.001923291 0.003740460 9 1 0.000715647 0.000525646 -0.000913248 10 1 -0.000076601 -0.000134082 0.000070394 11 6 0.002108434 0.001459774 0.000030699 12 1 -0.002132300 0.001112884 0.000127753 13 1 0.000093667 0.000378826 0.000436886 14 6 0.001888857 -0.001361050 0.001056816 15 1 -0.000379312 -0.000104891 0.000707470 16 1 -0.001952907 -0.001671482 -0.001663755 ------------------------------------------------------------------- Cartesian Forces: Max 0.005180375 RMS 0.001376899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004430657 RMS 0.000776766 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.11101 -0.00102 0.00877 0.01239 0.01539 Eigenvalues --- 0.01789 0.01994 0.02171 0.02265 0.02443 Eigenvalues --- 0.02871 0.02949 0.03069 0.04310 0.04651 Eigenvalues --- 0.04917 0.05486 0.05898 0.06848 0.06928 Eigenvalues --- 0.07986 0.08312 0.09216 0.09371 0.10811 Eigenvalues --- 0.10947 0.11980 0.15283 0.22121 0.25224 Eigenvalues --- 0.33069 0.35088 0.36937 0.40856 0.40996 Eigenvalues --- 0.41404 0.41695 0.42112 0.42545 0.66563 Eigenvalues --- 0.69799 0.77471 Eigenvectors required to have negative eigenvalues: D38 D37 A7 R4 A3 1 -0.24826 0.23261 -0.22706 -0.22486 0.22410 A26 A19 A32 A20 R7 1 -0.21637 -0.21588 -0.21479 0.21426 -0.21409 RFO step: Lambda0=7.133741659D-07 Lambda=-1.93078910D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.09049087 RMS(Int)= 0.00601595 Iteration 2 RMS(Cart)= 0.00741273 RMS(Int)= 0.00201065 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00201062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00201062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08137 -0.00091 0.00000 0.00291 0.00231 2.08368 R2 2.07691 -0.00028 0.00000 -0.00089 -0.00089 2.07602 R3 2.60720 0.00089 0.00000 0.01416 0.01424 2.62145 R4 4.55035 -0.00056 0.00000 0.06665 0.06759 4.61793 R5 4.46547 0.00035 0.00000 0.07063 0.07024 4.53571 R6 2.08219 -0.00021 0.00000 0.00034 0.00034 2.08254 R7 2.64973 -0.00443 0.00000 -0.04322 -0.04278 2.60695 R8 2.08158 -0.00020 0.00000 0.00141 0.00141 2.08298 R9 2.61636 -0.00333 0.00000 -0.01098 -0.01059 2.60577 R10 2.08079 0.00020 0.00000 0.00240 0.00353 2.08432 R11 2.07638 -0.00014 0.00000 0.00021 0.00021 2.07659 R12 4.55168 0.00006 0.00000 -0.06885 -0.06649 4.48519 R13 4.50115 0.00028 0.00000 -0.05235 -0.05279 4.44835 R14 5.79352 -0.00079 0.00000 -0.12101 -0.12367 5.66985 R15 2.08347 -0.00202 0.00000 -0.01451 -0.01458 2.06889 R16 2.08000 -0.00055 0.00000 -0.00282 -0.00282 2.07718 R17 2.61576 -0.00287 0.00000 -0.00794 -0.00843 2.60733 R18 2.07956 -0.00036 0.00000 0.00009 0.00009 2.07965 R19 2.08651 -0.00239 0.00000 -0.03159 -0.03068 2.05583 A1 2.00462 -0.00011 0.00000 -0.00954 -0.01122 1.99340 A2 2.11333 0.00004 0.00000 0.01648 0.01694 2.13027 A3 1.99385 0.00028 0.00000 0.04779 0.04600 2.03985 A4 2.09579 0.00024 0.00000 -0.00595 -0.00423 2.09156 A5 1.46777 -0.00003 0.00000 0.05675 0.05782 1.52559 A6 1.59501 -0.00059 0.00000 -0.10180 -0.10233 1.49268 A7 1.12235 -0.00044 0.00000 -0.03428 -0.03766 1.08469 A8 2.09148 -0.00005 0.00000 -0.01512 -0.01386 2.07762 A9 2.11247 0.00030 0.00000 0.01489 0.01228 2.12475 A10 2.06573 -0.00024 0.00000 0.00212 0.00311 2.06884 A11 2.06698 -0.00012 0.00000 0.00130 0.00181 2.06879 A12 2.11182 0.00025 0.00000 0.00490 0.00298 2.11480 A13 2.09078 -0.00012 0.00000 -0.00757 -0.00656 2.08422 A14 2.10591 0.00080 0.00000 0.02363 0.02420 2.13011 A15 2.09549 -0.00035 0.00000 -0.00179 -0.00073 2.09476 A16 1.54352 -0.00010 0.00000 0.07620 0.07347 1.61699 A17 2.00724 -0.00027 0.00000 -0.01493 -0.01622 1.99102 A18 1.49273 0.00020 0.00000 -0.06135 -0.05892 1.43380 A19 1.09377 0.00004 0.00000 0.01857 0.01320 1.10697 A20 2.04720 0.00027 0.00000 0.05582 0.05518 2.10238 A21 1.27894 -0.00031 0.00000 -0.00360 -0.00227 1.27667 A22 1.73948 0.00000 0.00000 -0.06611 -0.06950 1.66998 A23 2.00729 0.00030 0.00000 0.02310 0.02226 2.02954 A24 2.09739 -0.00039 0.00000 -0.01516 -0.01359 2.08380 A25 2.09465 0.00016 0.00000 0.00354 0.00343 2.09808 A26 1.08618 -0.00008 0.00000 -0.03268 -0.03705 1.04913 A27 1.69471 0.00007 0.00000 0.09237 0.08776 1.78247 A28 1.31034 -0.00032 0.00000 -0.06172 -0.05934 1.25100 A29 2.09481 0.00034 0.00000 -0.00341 -0.00270 2.09211 A30 2.09323 -0.00030 0.00000 0.00289 0.00481 2.09803 A31 2.01208 -0.00009 0.00000 -0.00514 -0.00661 2.00547 A32 1.07226 0.00011 0.00000 0.02527 0.01908 1.09134 D1 -1.78271 0.00004 0.00000 -0.01869 -0.02014 -1.80285 D2 1.75052 -0.00046 0.00000 -0.01959 -0.02276 1.72775 D3 -0.12754 0.00009 0.00000 0.06914 0.06870 -0.05884 D4 2.72523 0.00016 0.00000 -0.03799 -0.03742 2.68781 D5 -0.59510 0.00014 0.00000 -0.02539 -0.02684 -0.62194 D6 -0.00458 -0.00029 0.00000 -0.03852 -0.03903 -0.04361 D7 2.95827 -0.00031 0.00000 -0.02593 -0.02845 2.92982 D8 -1.47033 0.00009 0.00000 -0.04533 -0.04678 -1.51711 D9 1.49252 0.00007 0.00000 -0.03273 -0.03619 1.45633 D10 0.28132 0.00004 0.00000 -0.14902 -0.14946 0.13186 D11 2.28214 -0.00006 0.00000 -0.12967 -0.12684 2.15530 D12 -1.90489 0.00024 0.00000 -0.12673 -0.12500 -2.02989 D13 0.28905 0.00004 0.00000 -0.15174 -0.15280 0.13625 D14 2.20857 0.00021 0.00000 -0.13452 -0.13472 2.07385 D15 -2.00469 0.00036 0.00000 -0.11445 -0.11231 -2.11699 D16 -2.97834 0.00014 0.00000 0.07170 0.07381 -2.90452 D17 -0.01360 0.00016 0.00000 0.06205 0.06206 0.04846 D18 -0.01291 0.00014 0.00000 0.08236 0.08264 0.06973 D19 2.95183 0.00015 0.00000 0.07272 0.07089 3.02272 D20 0.61632 -0.00046 0.00000 -0.03064 -0.02895 0.58737 D21 -2.95054 -0.00004 0.00000 -0.01549 -0.01247 -2.96301 D22 -1.48589 0.00017 0.00000 -0.04185 -0.03789 -1.52378 D23 -2.70452 -0.00045 0.00000 -0.03950 -0.03995 -2.74447 D24 0.01181 -0.00002 0.00000 -0.02436 -0.02348 -0.01166 D25 1.47647 0.00019 0.00000 -0.05071 -0.04889 1.42757 D26 -1.75756 0.00017 0.00000 0.00263 0.00574 -1.75182 D27 1.78901 -0.00020 0.00000 -0.01425 -0.01271 1.77629 D28 1.98832 0.00031 0.00000 -0.14269 -0.14309 1.84523 D29 -2.19491 -0.00005 0.00000 -0.14787 -0.14956 -2.34447 D30 2.08815 -0.00050 0.00000 -0.14891 -0.14844 1.93970 D31 -2.11372 -0.00017 0.00000 -0.17382 -0.17484 -2.28856 D32 -0.13317 0.00005 0.00000 0.07004 0.07063 -0.06254 D33 -1.58716 0.00017 0.00000 0.04077 0.03859 -1.54857 D34 1.98276 -0.00005 0.00000 0.01175 0.00698 1.98974 D35 -0.03398 0.00016 0.00000 0.11934 0.11971 0.08573 D36 -1.37502 0.00049 0.00000 0.13848 0.13993 -1.23509 D37 2.21304 0.00066 0.00000 0.15416 0.15291 2.36595 D38 -2.29550 0.00006 0.00000 0.11363 0.11500 -2.18050 D39 2.64665 0.00040 0.00000 0.13276 0.13522 2.78187 D40 -0.04848 0.00056 0.00000 0.14845 0.14819 0.09972 D41 1.29579 -0.00020 0.00000 0.07873 0.07779 1.37358 D42 -0.04524 0.00014 0.00000 0.09787 0.09801 0.05277 D43 -2.74037 0.00030 0.00000 0.11355 0.11099 -2.62938 D44 -1.98374 -0.00007 0.00000 -0.01195 -0.00712 -1.99085 D45 1.58409 -0.00002 0.00000 0.00272 0.00447 1.58856 Item Value Threshold Converged? Maximum Force 0.004431 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.283652 0.001800 NO RMS Displacement 0.090318 0.001200 NO Predicted change in Energy=-1.156550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.403324 -0.235240 0.106815 2 1 0 3.551305 0.059919 -0.527811 3 1 0 4.650150 -1.304750 0.060869 4 6 0 4.802826 0.518930 1.200422 5 1 0 5.329134 0.020438 2.030470 6 6 0 4.736986 1.896886 1.194758 7 1 0 5.269578 2.452698 1.983689 8 6 0 4.215996 2.582064 0.117492 9 1 0 3.389159 2.176671 -0.489593 10 1 0 4.323769 3.673925 0.056093 11 6 0 5.761336 0.587980 -1.301018 12 1 0 6.640412 0.205386 -0.772380 13 1 0 5.313540 -0.081534 -2.048988 14 6 0 5.557245 1.950365 -1.378045 15 1 0 4.903729 2.363235 -2.161344 16 1 0 6.309579 2.638834 -0.999195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102636 0.000000 3 H 1.098583 1.848330 0.000000 4 C 1.387209 2.182609 2.155852 0.000000 5 H 2.150103 3.115612 2.469103 1.102032 0.000000 6 C 2.416798 2.783438 3.397604 1.379539 2.137782 7 H 3.390879 3.871109 4.266069 2.137949 2.433439 8 C 2.823546 2.686902 3.911396 2.402838 3.385335 9 H 2.683570 2.123297 3.743447 2.757301 3.842338 10 H 3.910304 3.741481 4.989364 3.390129 4.272808 11 C 2.122235 2.400194 2.583002 2.679684 3.407009 12 H 2.443705 3.102185 2.633621 2.714218 3.099939 13 H 2.345123 2.332264 2.527417 3.343657 4.080761 14 C 2.883264 2.884524 3.672747 3.044117 3.923599 15 H 3.485258 3.130933 4.296120 3.835767 4.820889 16 H 3.621790 3.805401 4.407867 3.406260 4.122637 6 7 8 9 10 6 C 0.000000 7 H 1.102268 0.000000 8 C 1.378914 2.146966 0.000000 9 H 2.175305 3.119180 1.102975 0.000000 10 H 2.150622 2.470137 1.098884 1.847441 0.000000 11 C 2.998570 3.808976 2.894239 2.968093 3.664888 12 H 3.217737 3.811235 3.509738 3.812686 4.252524 13 H 3.842973 4.763060 3.604579 3.351782 4.417520 14 C 2.700926 3.411209 2.105855 2.353966 2.559077 15 H 3.392448 4.162108 2.390388 2.263510 2.640319 16 H 2.799457 3.164465 2.373458 3.000356 2.475578 11 12 13 14 15 11 C 0.000000 12 H 1.094810 0.000000 13 H 1.099195 1.863502 0.000000 14 C 1.379739 2.141268 2.153641 0.000000 15 H 2.151089 3.098645 2.481424 1.100501 0.000000 16 H 2.144218 2.466285 3.081324 1.087899 1.844711 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 -0.499137 1.369760 0.537413 2 1 0 -0.158608 1.033511 1.530782 3 1 0 -0.490245 2.460090 0.403300 4 6 0 -1.306224 0.581622 -0.269928 5 1 0 -1.961017 1.069034 -1.010299 6 6 0 -1.172457 -0.790807 -0.310821 7 1 0 -1.671488 -1.344496 -1.122849 8 6 0 -0.264141 -1.443677 0.495483 9 1 0 -0.017477 -1.084978 1.508915 10 1 0 -0.051278 -2.509428 0.332975 11 6 0 1.363439 0.809398 -0.311520 12 1 0 1.121611 1.243384 -1.287115 13 1 0 1.840141 1.481834 0.415675 14 6 0 1.515945 -0.557121 -0.197292 15 1 0 2.074997 -0.977069 0.652535 16 1 0 1.488812 -1.186933 -1.083928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3881194 3.8982575 2.4844298 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 142.4929999481 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 0.001588 0.000772 -0.034644 Ang= 3.98 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) = 0.112776877369 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.002225662 0.002315909 0.000412419 2 1 0.001931411 0.001056154 0.001188121 3 1 0.000018044 -0.000325500 0.000613589 4 6 -0.000636287 -0.020910305 -0.000296283 5 1 0.001280692 -0.000623841 -0.000127411 6 6 -0.000077716 0.014106613 0.003746618 7 1 -0.001049912 0.000588543 0.001140834 8 6 -0.001831626 0.004605622 -0.008313831 9 1 0.000095885 -0.000384036 0.002426441 10 1 0.000064371 0.000550897 0.000277158 11 6 -0.005841113 -0.005390047 0.001059687 12 1 0.002386014 -0.002559230 0.000657015 13 1 0.001259111 -0.000547483 -0.001501631 14 6 -0.006223011 0.002513853 -0.003316041 15 1 0.000283320 -0.000140725 -0.001311769 16 1 0.006115154 0.005143577 0.003345083 ------------------------------------------------------------------- Cartesian Forces: Max 0.020910305 RMS 0.004534413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018875399 RMS 0.002506597 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.10886 -0.00815 0.00311 0.01074 0.01550 Eigenvalues --- 0.01784 0.01909 0.02216 0.02310 0.02416 Eigenvalues --- 0.02887 0.02992 0.03251 0.04235 0.04600 Eigenvalues --- 0.04956 0.05491 0.05924 0.06814 0.06989 Eigenvalues --- 0.08014 0.08446 0.09255 0.09307 0.10842 Eigenvalues --- 0.10963 0.12122 0.15288 0.22511 0.25088 Eigenvalues --- 0.33045 0.36491 0.38484 0.40878 0.41178 Eigenvalues --- 0.41420 0.41699 0.42179 0.43456 0.66682 Eigenvalues --- 0.69885 0.78212 Eigenvectors required to have negative eigenvalues: D38 A20 R12 A7 A26 1 0.25277 -0.22404 0.22396 0.22288 0.22188 A3 D39 R4 D37 R5 1 -0.22094 0.21971 0.21229 -0.20844 0.20621 RFO step: Lambda0=2.317577930D-05 Lambda=-8.26115301D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.05874858 RMS(Int)= 0.00331559 Iteration 2 RMS(Cart)= 0.00341591 RMS(Int)= 0.00097648 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00097640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08368 0.00026 0.00000 -0.00529 -0.00515 2.07853 R2 2.07602 0.00030 0.00000 0.00645 0.00645 2.08247 R3 2.62145 -0.00268 0.00000 -0.00665 -0.00618 2.61527 R4 4.61793 -0.00043 0.00000 -0.17547 -0.17542 4.44251 R5 4.53571 -0.00182 0.00000 -0.08176 -0.08164 4.45407 R6 2.08254 0.00080 0.00000 -0.00155 -0.00155 2.08098 R7 2.60695 0.01888 0.00000 0.09312 0.09278 2.69973 R8 2.08298 0.00061 0.00000 -0.00151 -0.00151 2.08148 R9 2.60577 0.00666 0.00000 0.00384 0.00301 2.60878 R10 2.08432 -0.00144 0.00000 -0.01777 -0.01821 2.06611 R11 2.07659 0.00054 0.00000 0.00002 0.00002 2.07661 R12 4.48519 0.00050 0.00000 0.02176 0.02109 4.50627 R13 4.44835 -0.00128 0.00000 -0.06466 -0.06440 4.38395 R14 5.66985 0.00155 0.00000 -0.00728 -0.00687 5.66299 R15 2.06889 0.00374 0.00000 0.00055 0.00077 2.06966 R16 2.07718 0.00084 0.00000 0.00380 0.00380 2.08098 R17 2.60733 0.00825 0.00000 0.02909 0.02949 2.63682 R18 2.07965 0.00071 0.00000 0.00312 0.00312 2.08277 R19 2.05583 0.00741 0.00000 0.03302 0.03289 2.08872 A1 1.99340 0.00040 0.00000 0.00370 0.00329 1.99669 A2 2.13027 -0.00029 0.00000 0.00613 0.00414 2.13441 A3 2.03985 -0.00046 0.00000 0.02210 0.01910 2.05895 A4 2.09156 -0.00048 0.00000 -0.03129 -0.03075 2.06080 A5 1.52559 -0.00014 0.00000 -0.05822 -0.05795 1.46764 A6 1.49268 0.00134 0.00000 0.07664 0.07815 1.57084 A7 1.08469 0.00118 0.00000 -0.01637 -0.01675 1.06794 A8 2.07762 0.00034 0.00000 0.01784 0.01825 2.09587 A9 2.12475 -0.00148 0.00000 -0.02548 -0.02710 2.09765 A10 2.06884 0.00109 0.00000 0.01461 0.01487 2.08371 A11 2.06879 0.00027 0.00000 -0.00358 -0.00229 2.06650 A12 2.11480 -0.00011 0.00000 -0.00974 -0.01261 2.10219 A13 2.08422 -0.00022 0.00000 0.00795 0.00893 2.09315 A14 2.13011 -0.00146 0.00000 0.01972 0.01852 2.14863 A15 2.09476 0.00056 0.00000 0.00037 0.00137 2.09613 A16 1.61699 -0.00010 0.00000 -0.03474 -0.03542 1.58157 A17 1.99102 0.00053 0.00000 -0.01333 -0.01311 1.97791 A18 1.43380 0.00001 0.00000 0.02968 0.02970 1.46350 A19 1.10697 0.00064 0.00000 0.01126 0.01038 1.11735 A20 2.10238 -0.00142 0.00000 -0.04374 -0.04659 2.05579 A21 1.27667 0.00121 0.00000 0.01764 0.01815 1.29481 A22 1.66998 0.00071 0.00000 0.02844 0.02975 1.69974 A23 2.02954 -0.00089 0.00000 -0.04410 -0.04361 1.98593 A24 2.08380 0.00109 0.00000 0.07294 0.07214 2.15593 A25 2.09808 -0.00059 0.00000 -0.04345 -0.04329 2.05479 A26 1.04913 0.00070 0.00000 0.02435 0.02368 1.07281 A27 1.78247 0.00071 0.00000 -0.02215 -0.02265 1.75982 A28 1.25100 0.00050 0.00000 0.00454 0.00441 1.25541 A29 2.09211 -0.00097 0.00000 -0.03543 -0.03470 2.05741 A30 2.09803 0.00062 0.00000 0.04278 0.04165 2.13969 A31 2.00547 0.00046 0.00000 -0.01853 -0.01831 1.98715 A32 1.09134 -0.00013 0.00000 -0.02593 -0.02613 1.06521 D1 -1.80285 0.00008 0.00000 -0.00025 -0.00121 -1.80407 D2 1.72775 0.00117 0.00000 0.06553 0.06520 1.79295 D3 -0.05884 -0.00011 0.00000 -0.05858 -0.06131 -0.12015 D4 2.68781 -0.00034 0.00000 -0.18861 -0.18918 2.49862 D5 -0.62194 -0.00066 0.00000 -0.13857 -0.13883 -0.76077 D6 -0.04361 0.00061 0.00000 -0.12735 -0.12814 -0.17175 D7 2.92982 0.00030 0.00000 -0.07731 -0.07779 2.85204 D8 -1.51711 -0.00007 0.00000 -0.10874 -0.10850 -1.62560 D9 1.45633 -0.00039 0.00000 -0.05871 -0.05814 1.39819 D10 0.13186 -0.00003 0.00000 0.12647 0.12833 0.26019 D11 2.15530 0.00027 0.00000 0.10349 0.10396 2.25926 D12 -2.02989 -0.00033 0.00000 0.07125 0.06962 -1.96028 D13 0.13625 -0.00010 0.00000 0.12604 0.12351 0.25976 D14 2.07385 -0.00037 0.00000 0.08806 0.08726 2.16112 D15 -2.11699 -0.00126 0.00000 0.03323 0.03355 -2.08345 D16 -2.90452 -0.00042 0.00000 0.17936 0.17869 -2.72583 D17 0.04846 -0.00074 0.00000 0.14762 0.14666 0.19512 D18 0.06973 -0.00080 0.00000 0.22948 0.22905 0.29878 D19 3.02272 -0.00113 0.00000 0.19774 0.19701 -3.06346 D20 0.58737 0.00147 0.00000 -0.12363 -0.12397 0.46340 D21 -2.96301 0.00050 0.00000 -0.10712 -0.10660 -3.06962 D22 -1.52378 0.00044 0.00000 -0.09286 -0.09286 -1.61664 D23 -2.74447 0.00119 0.00000 -0.15690 -0.15773 -2.90220 D24 -0.01166 0.00022 0.00000 -0.14038 -0.14036 -0.15203 D25 1.42757 0.00016 0.00000 -0.12613 -0.12662 1.30096 D26 -1.75182 0.00040 0.00000 0.04799 0.04945 -1.70237 D27 1.77629 0.00127 0.00000 0.02996 0.03060 1.80689 D28 1.84523 -0.00070 0.00000 -0.01043 -0.01147 1.83376 D29 -2.34447 -0.00012 0.00000 -0.00623 -0.00678 -2.35125 D30 1.93970 0.00126 0.00000 0.03931 0.03764 1.97734 D31 -2.28856 0.00009 0.00000 0.00800 0.00733 -2.28123 D32 -0.06254 0.00002 0.00000 -0.05837 -0.05760 -0.12014 D33 -1.54857 -0.00036 0.00000 -0.03662 -0.03784 -1.58641 D34 1.98974 0.00078 0.00000 0.01276 0.01185 2.00159 D35 0.08573 -0.00058 0.00000 -0.01813 -0.01692 0.06880 D36 -1.23509 -0.00147 0.00000 -0.00879 -0.00795 -1.24304 D37 2.36595 -0.00184 0.00000 0.02367 0.02469 2.39064 D38 -2.18050 0.00003 0.00000 -0.02845 -0.02884 -2.20935 D39 2.78187 -0.00086 0.00000 -0.01912 -0.01987 2.76200 D40 0.09972 -0.00123 0.00000 0.01335 0.01277 0.11249 D41 1.37358 0.00127 0.00000 0.02159 0.02132 1.39490 D42 0.05277 0.00038 0.00000 0.03092 0.03029 0.08306 D43 -2.62938 0.00001 0.00000 0.06339 0.06293 -2.56645 D44 -1.99085 -0.00047 0.00000 -0.02301 -0.02354 -2.01439 D45 1.58856 -0.00046 0.00000 0.01320 0.01285 1.60141 Item Value Threshold Converged? Maximum Force 0.018875 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.281667 0.001800 NO RMS Displacement 0.059302 0.001200 NO Predicted change in Energy=-3.499912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.444166 -0.234491 0.096121 2 1 0 3.579816 0.025504 -0.532458 3 1 0 4.727227 -1.299006 0.063243 4 6 0 4.787490 0.496346 1.220086 5 1 0 5.180083 -0.015421 2.112627 6 6 0 4.771768 1.924357 1.180843 7 1 0 5.400127 2.475143 1.898502 8 6 0 4.200935 2.588600 0.113731 9 1 0 3.404728 2.159122 -0.500264 10 1 0 4.251653 3.684806 0.056008 11 6 0 5.741571 0.587814 -1.284820 12 1 0 6.594608 0.114024 -0.787478 13 1 0 5.296097 -0.025816 -2.083361 14 6 0 5.556002 1.969340 -1.347547 15 1 0 4.908031 2.366625 -2.145693 16 1 0 6.313769 2.688860 -0.987307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099913 0.000000 3 H 1.101997 1.850875 0.000000 4 C 1.383941 2.179812 2.136635 0.000000 5 H 2.157745 3.091763 2.460212 1.101210 0.000000 6 C 2.438149 2.821665 3.411903 1.428636 2.190360 7 H 3.391837 3.901773 4.250314 2.179727 2.509418 8 C 2.833604 2.715292 3.923393 2.438359 3.425673 9 H 2.676843 2.141032 3.745022 2.763414 3.835064 10 H 3.924228 3.766716 5.006457 3.436347 4.333975 11 C 2.065537 2.356995 2.531058 2.682012 3.495969 12 H 2.350875 3.026853 2.491484 2.728032 3.229279 13 H 2.349356 2.313775 2.559792 3.382913 4.197605 14 C 2.859585 2.889321 3.655035 3.058277 4.006668 15 H 3.465069 3.138078 4.283566 3.852395 4.886864 16 H 3.635273 3.843806 4.418579 3.465433 4.267079 6 7 8 9 10 6 C 0.000000 7 H 1.101469 0.000000 8 C 1.380506 2.153216 0.000000 9 H 2.179457 3.136170 1.093337 0.000000 10 H 2.152895 2.485369 1.098897 1.831511 0.000000 11 C 2.967550 3.716467 2.886632 2.923246 3.689043 12 H 3.236408 3.770432 3.558845 3.800033 4.353320 13 H 3.838375 4.703281 3.586330 3.295061 4.408683 14 C 2.647603 3.288915 2.086869 2.319888 2.571793 15 H 3.358573 4.075469 2.377868 2.238395 2.648759 16 H 2.768231 3.034519 2.384618 2.996723 2.516493 11 12 13 14 15 11 C 0.000000 12 H 1.095217 0.000000 13 H 1.101208 1.839838 0.000000 14 C 1.395344 2.198768 2.142340 0.000000 15 H 2.144775 3.124661 2.424511 1.102152 0.000000 16 H 2.197798 2.597803 3.099428 1.105302 1.849809 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 -0.721208 1.262602 0.513884 2 1 0 -0.333716 1.026629 1.515869 3 1 0 -0.920239 2.332945 0.343151 4 6 0 -1.422399 0.340789 -0.243668 5 1 0 -2.265161 0.669277 -0.871770 6 6 0 -0.970552 -1.011868 -0.328247 7 1 0 -1.270672 -1.610797 -1.202573 8 6 0 0.022039 -1.471789 0.513794 9 1 0 0.213501 -1.043240 1.501253 10 1 0 0.412778 -2.492460 0.399216 11 6 0 1.163374 1.050206 -0.304458 12 1 0 0.828521 1.521056 -1.234874 13 1 0 1.573232 1.760640 0.430361 14 6 0 1.571849 -0.281210 -0.218074 15 1 0 2.218585 -0.568116 0.627005 16 1 0 1.684561 -0.928319 -1.107027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3331355 3.9639659 2.4855580 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 142.3983182197 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995490 0.000319 -0.003869 -0.094782 Ang= 10.89 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) = 0.116838071329 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0055 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 0.001908701 -0.001751706 -0.005355164 2 1 0.000110674 0.001986156 -0.000434660 3 1 -0.002369685 -0.000549328 -0.000065566 4 6 -0.000478080 0.040910952 0.004417368 5 1 0.005367312 0.002542676 -0.003072265 6 6 -0.001325446 -0.039934197 0.005002538 7 1 -0.005487859 -0.001120517 0.003338476 8 6 0.010244161 0.001646535 -0.007879768 9 1 -0.007559615 -0.003502646 0.002357584 10 1 0.002334117 0.000734155 -0.000208655 11 6 -0.009404425 -0.000547223 0.002764295 12 1 0.005352120 0.004700833 -0.000052104 13 1 0.000174512 -0.000816417 -0.001907639 14 6 0.000861129 0.001654704 0.002432237 15 1 0.001426639 0.000269625 -0.001595868 16 1 -0.001154252 -0.006223602 0.000259194 ------------------------------------------------------------------- Cartesian Forces: Max 0.040910952 RMS 0.009018563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039544778 RMS 0.004541616 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.11015 0.00131 0.00662 0.01068 0.01587 Eigenvalues --- 0.01816 0.02087 0.02219 0.02314 0.02583 Eigenvalues --- 0.02886 0.03058 0.03267 0.04211 0.04571 Eigenvalues --- 0.04990 0.05515 0.05913 0.06801 0.07013 Eigenvalues --- 0.08014 0.08419 0.09246 0.09320 0.10762 Eigenvalues --- 0.11031 0.12138 0.15207 0.22549 0.25093 Eigenvalues --- 0.33009 0.36408 0.39262 0.40876 0.41241 Eigenvalues --- 0.41467 0.41698 0.42196 0.45043 0.66683 Eigenvalues --- 0.69910 0.78501 Eigenvectors required to have negative eigenvalues: D38 R4 A3 R5 A7 1 -0.25399 -0.24917 0.22391 -0.22334 -0.22138 D39 R12 R13 A26 D37 1 -0.22085 -0.21507 -0.21432 -0.21112 0.21091 RFO step: Lambda0=1.569810863D-03 Lambda=-8.62724387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04489064 RMS(Int)= 0.00169087 Iteration 2 RMS(Cart)= 0.00157401 RMS(Int)= 0.00057914 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00057914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07853 0.00112 0.00000 0.00178 0.00198 2.08051 R2 2.08247 -0.00008 0.00000 -0.00414 -0.00414 2.07833 R3 2.61527 0.00598 0.00000 0.00144 0.00104 2.61631 R4 4.44251 -0.00003 0.00000 0.08335 0.08368 4.52618 R5 4.45407 -0.00261 0.00000 0.01943 0.01929 4.47337 R6 2.08098 -0.00176 0.00000 0.00121 0.00121 2.08219 R7 2.69973 -0.03954 0.00000 -0.06098 -0.06162 2.63811 R8 2.08148 -0.00152 0.00000 0.00104 0.00104 2.08252 R9 2.60878 0.00340 0.00000 0.00297 0.00271 2.61148 R10 2.06611 0.00349 0.00000 0.00974 0.01008 2.07619 R11 2.07661 0.00085 0.00000 -0.00107 -0.00107 2.07555 R12 4.50627 -0.00226 0.00000 0.00800 0.00792 4.51419 R13 4.38395 -0.00083 0.00000 0.05854 0.06036 4.44432 R14 5.66299 0.00192 0.00000 0.03675 0.03482 5.69781 R15 2.06966 0.00077 0.00000 0.00972 0.00967 2.07933 R16 2.08098 0.00177 0.00000 -0.00118 -0.00118 2.07981 R17 2.63682 -0.00724 0.00000 -0.02788 -0.02724 2.60958 R18 2.08277 0.00041 0.00000 -0.00337 -0.00337 2.07939 R19 2.08872 -0.00467 0.00000 -0.01388 -0.01233 2.07639 A1 1.99669 -0.00029 0.00000 0.00230 0.00234 1.99904 A2 2.13441 -0.00103 0.00000 -0.00902 -0.01002 2.12440 A3 2.05895 0.00152 0.00000 -0.04104 -0.04140 2.01755 A4 2.06080 0.00077 0.00000 0.02272 0.02286 2.08366 A5 1.46764 0.00030 0.00000 0.01836 0.01834 1.48599 A6 1.57084 -0.00030 0.00000 -0.00300 -0.00304 1.56779 A7 1.06794 -0.00176 0.00000 0.03908 0.03953 1.10747 A8 2.09587 0.00025 0.00000 -0.01104 -0.01047 2.08540 A9 2.09765 0.00284 0.00000 0.02671 0.02520 2.12285 A10 2.08371 -0.00316 0.00000 -0.01902 -0.01851 2.06519 A11 2.06650 -0.00241 0.00000 -0.00848 -0.00787 2.05863 A12 2.10219 0.00233 0.00000 0.01887 0.01762 2.11980 A13 2.09315 0.00011 0.00000 -0.00833 -0.00780 2.08535 A14 2.14863 -0.00294 0.00000 -0.04822 -0.04823 2.10039 A15 2.09613 -0.00068 0.00000 0.00071 0.00062 2.09675 A16 1.58157 0.00156 0.00000 -0.00023 -0.00030 1.58127 A17 1.97791 0.00273 0.00000 0.04094 0.04104 2.01895 A18 1.46350 -0.00021 0.00000 0.00955 0.00980 1.47330 A19 1.11735 -0.00238 0.00000 0.00511 0.00374 1.12109 A20 2.05579 0.00341 0.00000 -0.00261 -0.00338 2.05241 A21 1.29481 0.00053 0.00000 0.00926 0.00883 1.30364 A22 1.69974 -0.00066 0.00000 0.01581 0.01584 1.71558 A23 1.98593 0.00130 0.00000 0.01958 0.02006 2.00599 A24 2.15593 -0.00413 0.00000 -0.05553 -0.05597 2.09996 A25 2.05479 0.00212 0.00000 0.03752 0.03757 2.09236 A26 1.07281 -0.00288 0.00000 0.01195 0.01214 1.08495 A27 1.75982 -0.00225 0.00000 -0.01621 -0.01710 1.74272 A28 1.25541 0.00077 0.00000 0.02278 0.02363 1.27904 A29 2.05741 0.00112 0.00000 0.03267 0.03284 2.09025 A30 2.13969 -0.00359 0.00000 -0.05151 -0.05221 2.08747 A31 1.98715 0.00195 0.00000 0.03577 0.03581 2.02296 A32 1.06521 -0.00173 0.00000 0.02641 0.02605 1.09126 D1 -1.80407 -0.00039 0.00000 0.01597 0.01586 -1.78821 D2 1.79295 0.00067 0.00000 -0.02773 -0.02736 1.76559 D3 -0.12015 0.00061 0.00000 0.01896 0.01844 -0.10171 D4 2.49862 0.00078 0.00000 0.11338 0.11322 2.61184 D5 -0.76077 -0.00018 0.00000 0.07906 0.07891 -0.68187 D6 -0.17175 0.00215 0.00000 0.07357 0.07354 -0.09822 D7 2.85204 0.00120 0.00000 0.03925 0.03922 2.89126 D8 -1.62560 0.00202 0.00000 0.05576 0.05566 -1.56994 D9 1.39819 0.00106 0.00000 0.02144 0.02134 1.41953 D10 0.26019 -0.00144 0.00000 -0.03790 -0.03737 0.22282 D11 2.25926 -0.00141 0.00000 -0.03071 -0.03065 2.22861 D12 -1.96028 -0.00061 0.00000 -0.00849 -0.00831 -1.96859 D13 0.25976 -0.00118 0.00000 -0.03257 -0.03291 0.22685 D14 2.16112 0.00014 0.00000 -0.00574 -0.00574 2.15537 D15 -2.08345 0.00251 0.00000 0.02929 0.02950 -2.05395 D16 -2.72583 -0.00246 0.00000 -0.10443 -0.10464 -2.83048 D17 0.19512 -0.00232 0.00000 -0.09511 -0.09555 0.09957 D18 0.29878 -0.00319 0.00000 -0.13800 -0.13807 0.16070 D19 -3.06346 -0.00304 0.00000 -0.12869 -0.12899 3.09074 D20 0.46340 0.00335 0.00000 0.08046 0.07988 0.54328 D21 -3.06962 0.00120 0.00000 0.06917 0.06948 -3.00014 D22 -1.61664 0.00191 0.00000 0.08005 0.08061 -1.53603 D23 -2.90220 0.00319 0.00000 0.08997 0.08916 -2.81304 D24 -0.15203 0.00103 0.00000 0.07868 0.07876 -0.07326 D25 1.30096 0.00174 0.00000 0.08956 0.08989 1.39085 D26 -1.70237 -0.00311 0.00000 -0.03395 -0.03358 -1.73595 D27 1.80689 -0.00050 0.00000 -0.01678 -0.01653 1.79036 D28 1.83376 0.00181 0.00000 0.07048 0.07082 1.90458 D29 -2.35125 0.00095 0.00000 0.07075 0.07102 -2.28023 D30 1.97734 -0.00027 0.00000 0.03726 0.03688 2.01422 D31 -2.28123 0.00156 0.00000 0.07727 0.07680 -2.20444 D32 -0.12014 0.00040 0.00000 0.01514 0.01536 -0.10478 D33 -1.58641 -0.00218 0.00000 -0.00438 -0.00357 -1.58998 D34 2.00159 -0.00113 0.00000 -0.01974 -0.01862 1.98298 D35 0.06880 -0.00055 0.00000 -0.02146 -0.02150 0.04731 D36 -1.24304 -0.00037 0.00000 -0.04110 -0.04117 -1.28421 D37 2.39064 0.00023 0.00000 -0.09143 -0.09091 2.29972 D38 -2.20935 -0.00165 0.00000 0.00761 0.00747 -2.20188 D39 2.76200 -0.00147 0.00000 -0.01203 -0.01220 2.74979 D40 0.11249 -0.00088 0.00000 -0.06236 -0.06195 0.05054 D41 1.39490 -0.00029 0.00000 -0.00286 -0.00261 1.39228 D42 0.08306 -0.00011 0.00000 -0.02250 -0.02229 0.06077 D43 -2.56645 0.00049 0.00000 -0.07283 -0.07203 -2.63848 D44 -2.01439 0.00154 0.00000 0.03148 0.03003 -1.98436 D45 1.60141 0.00224 0.00000 -0.01746 -0.01832 1.58309 Item Value Threshold Converged? Maximum Force 0.039545 0.000450 NO RMS Force 0.004542 0.000300 NO Maximum Displacement 0.206106 0.001800 NO RMS Displacement 0.044911 0.001200 NO Predicted change in Energy=-4.364041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.437487 -0.243508 0.123150 2 1 0 3.580597 0.022295 -0.514973 3 1 0 4.717818 -1.306526 0.091906 4 6 0 4.790941 0.520237 1.222506 5 1 0 5.264691 0.034467 2.090641 6 6 0 4.729485 1.914649 1.195549 7 1 0 5.291060 2.471368 1.963108 8 6 0 4.203603 2.592511 0.112173 9 1 0 3.400845 2.142332 -0.487827 10 1 0 4.285603 3.686195 0.053320 11 6 0 5.727325 0.587923 -1.336727 12 1 0 6.599146 0.144729 -0.832499 13 1 0 5.273696 -0.041003 -2.117728 14 6 0 5.569327 1.959115 -1.379583 15 1 0 4.942562 2.412541 -2.162130 16 1 0 6.343883 2.608477 -0.948651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100960 0.000000 3 H 1.099804 1.851308 0.000000 4 C 1.384492 2.175250 2.149574 0.000000 5 H 2.152337 3.102506 2.468253 1.101848 0.000000 6 C 2.427538 2.797648 3.405016 1.396026 2.150051 7 H 3.388891 3.881305 4.254702 2.146048 2.440378 8 C 2.845668 2.717989 3.932852 2.423246 3.403503 9 H 2.672107 2.127818 3.736996 2.736567 3.816479 10 H 3.933257 3.774143 5.011543 3.412573 4.294695 11 C 2.118065 2.367205 2.578572 2.725999 3.502455 12 H 2.395154 3.037672 2.549521 2.762907 3.215226 13 H 2.400372 2.332255 2.606344 3.421286 4.209055 14 C 2.896691 2.907554 3.681679 3.073617 3.979890 15 H 3.540085 3.206455 4.354612 3.880665 4.883140 16 H 3.594012 3.809484 4.365100 3.389144 4.126437 6 7 8 9 10 6 C 0.000000 7 H 1.102020 0.000000 8 C 1.381937 2.150162 0.000000 9 H 2.156590 3.112597 1.098673 0.000000 10 H 2.154087 2.476699 1.098332 1.859879 0.000000 11 C 3.027921 3.824474 2.905067 2.923924 3.689185 12 H 3.277381 3.865198 3.552840 3.786601 4.321937 13 H 3.885684 4.792236 3.612887 3.306221 4.425130 14 C 2.708988 3.393143 2.119370 2.351831 2.585336 15 H 3.401074 4.140350 2.398104 2.291985 2.638562 16 H 2.772232 3.099287 2.388808 3.015149 2.530205 11 12 13 14 15 11 C 0.000000 12 H 1.100335 0.000000 13 H 1.100586 1.855566 0.000000 14 C 1.380930 2.156809 2.152377 0.000000 15 H 2.150901 3.107275 2.476186 1.100367 0.000000 16 H 2.147880 2.479659 3.087359 1.098777 1.864034 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 -0.480426 1.389748 0.505221 2 1 0 -0.138930 1.075145 1.503479 3 1 0 -0.458936 2.476337 0.336604 4 6 0 -1.324074 0.600440 -0.257714 5 1 0 -2.028875 1.078368 -0.956936 6 6 0 -1.187332 -0.788203 -0.300856 7 1 0 -1.670203 -1.329251 -1.130646 8 6 0 -0.279451 -1.448815 0.504808 9 1 0 -0.023517 -1.049526 1.495842 10 1 0 -0.093793 -2.521824 0.361580 11 6 0 1.395074 0.792596 -0.277154 12 1 0 1.167503 1.293203 -1.230224 13 1 0 1.919389 1.417576 0.461617 14 6 0 1.512678 -0.582234 -0.222544 15 1 0 2.083518 -1.049624 0.593848 16 1 0 1.425034 -1.171599 -1.145733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712925 3.8555230 2.4418226 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 142.1406250077 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994834 0.000014 0.001916 0.101499 Ang= 11.65 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) = 0.112659753309 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.001263746 0.000981954 0.001486129 2 1 0.001126820 0.001232495 -0.000309777 3 1 -0.000758457 0.000019441 0.000173871 4 6 -0.000251921 -0.002020229 -0.001139699 5 1 0.002991952 0.000056595 -0.001357944 6 6 0.000409942 0.001249601 -0.001389968 7 1 -0.002762847 0.000409017 0.002047112 8 6 0.001801360 -0.002289195 0.000938805 9 1 -0.002678818 0.001004296 -0.000309674 10 1 0.000424020 -0.000357068 -0.001040024 11 6 0.000082547 -0.003997497 0.000577231 12 1 0.000376639 0.000748295 -0.000656597 13 1 -0.000947193 -0.000249489 0.000851997 14 6 0.000717933 0.001452346 0.000086197 15 1 0.000775574 0.000530449 -0.000064682 16 1 -0.000043804 0.001228989 0.000107024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997497 RMS 0.001317933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395131 RMS 0.000693660 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 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 --- -0.10901 0.00118 0.00685 0.01095 0.01619 Eigenvalues --- 0.01820 0.02123 0.02250 0.02317 0.02751 Eigenvalues --- 0.02899 0.03279 0.03556 0.04267 0.04663 Eigenvalues --- 0.05024 0.05626 0.05969 0.06859 0.07223 Eigenvalues --- 0.08089 0.08496 0.09263 0.09471 0.10810 Eigenvalues --- 0.10984 0.12444 0.15320 0.22733 0.25331 Eigenvalues --- 0.33184 0.36494 0.39332 0.40874 0.41249 Eigenvalues --- 0.41484 0.41702 0.42227 0.45521 0.66708 Eigenvalues --- 0.70294 0.78552 Eigenvectors required to have negative eigenvalues: D38 R4 R5 A3 A7 1 -0.24777 -0.24315 -0.22184 0.22158 -0.22128 R13 R12 D39 A26 D37 1 -0.21915 -0.21837 -0.21703 -0.21229 0.21015 RFO step: Lambda0=4.789434716D-06 Lambda=-3.18141816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07577843 RMS(Int)= 0.00439656 Iteration 2 RMS(Cart)= 0.00473928 RMS(Int)= 0.00102019 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00101998 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08051 -0.00031 0.00000 0.00240 0.00195 2.08246 R2 2.07833 -0.00022 0.00000 -0.00170 -0.00170 2.07663 R3 2.61631 -0.00190 0.00000 -0.01275 -0.01322 2.60309 R4 4.52618 -0.00026 0.00000 0.00960 0.01017 4.53635 R5 4.47337 -0.00043 0.00000 -0.01036 -0.01064 4.46273 R6 2.08219 0.00019 0.00000 -0.00010 -0.00010 2.08209 R7 2.63811 0.00085 0.00000 0.00691 0.00707 2.64518 R8 2.08252 0.00022 0.00000 -0.00070 -0.00070 2.08182 R9 2.61148 -0.00063 0.00000 -0.00144 -0.00081 2.61067 R10 2.07619 0.00036 0.00000 0.01219 0.01257 2.08876 R11 2.07555 -0.00027 0.00000 0.00173 0.00173 2.07728 R12 4.51419 -0.00009 0.00000 0.02658 0.02685 4.54104 R13 4.44432 0.00039 0.00000 0.04303 0.04189 4.48621 R14 5.69781 0.00073 0.00000 0.06259 0.06308 5.76089 R15 2.07933 -0.00083 0.00000 -0.00598 -0.00625 2.07308 R16 2.07981 -0.00007 0.00000 -0.00094 -0.00094 2.07887 R17 2.60958 0.00240 0.00000 0.01295 0.01282 2.62240 R18 2.07939 -0.00018 0.00000 0.00147 0.00147 2.08086 R19 2.07639 0.00014 0.00000 0.00384 0.00380 2.08019 A1 1.99904 0.00001 0.00000 0.00206 0.00192 2.00096 A2 2.12440 0.00021 0.00000 -0.00329 -0.00455 2.11985 A3 2.01755 0.00026 0.00000 -0.01499 -0.01452 2.00304 A4 2.08366 -0.00014 0.00000 0.01369 0.01481 2.09847 A5 1.48599 -0.00022 0.00000 -0.02140 -0.02062 1.46537 A6 1.56779 -0.00026 0.00000 0.00847 0.00712 1.57492 A7 1.10747 -0.00038 0.00000 0.00628 0.00529 1.11276 A8 2.08540 -0.00013 0.00000 0.00683 0.00816 2.09356 A9 2.12285 -0.00015 0.00000 -0.01688 -0.02002 2.10283 A10 2.06519 0.00030 0.00000 0.00660 0.00790 2.07309 A11 2.05863 0.00053 0.00000 0.01467 0.01498 2.07361 A12 2.11980 -0.00065 0.00000 -0.01088 -0.01343 2.10637 A13 2.08535 0.00024 0.00000 0.00725 0.00782 2.09317 A14 2.10039 0.00092 0.00000 0.05439 0.05426 2.15466 A15 2.09675 0.00020 0.00000 -0.00151 -0.00088 2.09586 A16 1.58127 0.00016 0.00000 -0.03109 -0.03242 1.54885 A17 2.01895 -0.00114 0.00000 -0.05316 -0.05339 1.96556 A18 1.47330 -0.00055 0.00000 0.00865 0.00996 1.48326 A19 1.12109 -0.00054 0.00000 -0.01881 -0.01913 1.10196 A20 2.05241 0.00064 0.00000 0.00190 0.00277 2.05517 A21 1.30364 -0.00017 0.00000 -0.03736 -0.03694 1.26671 A22 1.71558 -0.00040 0.00000 0.02258 0.02063 1.73620 A23 2.00599 0.00006 0.00000 0.01106 0.01091 2.01690 A24 2.09996 -0.00022 0.00000 -0.00604 -0.00627 2.09369 A25 2.09236 0.00017 0.00000 -0.00122 -0.00036 2.09200 A26 1.08495 -0.00046 0.00000 -0.00223 -0.00360 1.08135 A27 1.74272 -0.00070 0.00000 -0.04681 -0.04906 1.69366 A28 1.27904 -0.00016 0.00000 0.01435 0.01558 1.29462 A29 2.09025 0.00014 0.00000 0.00036 0.00079 2.09104 A30 2.08747 0.00121 0.00000 0.04923 0.04983 2.13730 A31 2.02296 -0.00119 0.00000 -0.04574 -0.04631 1.97665 A32 1.09126 -0.00033 0.00000 -0.01163 -0.01263 1.07863 D1 -1.78821 0.00031 0.00000 0.01192 0.01081 -1.77739 D2 1.76559 0.00018 0.00000 -0.02348 -0.02545 1.74014 D3 -0.10171 0.00018 0.00000 -0.02086 -0.02063 -0.12234 D4 2.61184 0.00102 0.00000 0.14943 0.14996 2.76180 D5 -0.68187 0.00116 0.00000 0.12337 0.12275 -0.55912 D6 -0.09822 0.00084 0.00000 0.11527 0.11497 0.01676 D7 2.89126 0.00097 0.00000 0.08921 0.08777 2.97902 D8 -1.56994 0.00123 0.00000 0.13588 0.13559 -1.43435 D9 1.41953 0.00137 0.00000 0.10982 0.10838 1.52792 D10 0.22282 -0.00031 0.00000 0.04742 0.04742 0.27024 D11 2.22861 -0.00038 0.00000 0.03733 0.03818 2.26679 D12 -1.96859 -0.00049 0.00000 0.05135 0.05342 -1.91517 D13 0.22685 -0.00027 0.00000 0.05023 0.05069 0.27754 D14 2.15537 -0.00034 0.00000 0.04555 0.04611 2.20148 D15 -2.05395 -0.00008 0.00000 0.03845 0.03994 -2.01401 D16 -2.83048 -0.00189 0.00000 -0.20557 -0.20423 -3.03471 D17 0.09957 -0.00121 0.00000 -0.14520 -0.14456 -0.04499 D18 0.16070 -0.00179 0.00000 -0.23129 -0.23107 -0.07037 D19 3.09074 -0.00111 0.00000 -0.17091 -0.17139 2.91935 D20 0.54328 0.00054 0.00000 0.06592 0.06684 0.61011 D21 -3.00014 0.00021 0.00000 0.05313 0.05451 -2.94562 D22 -1.53603 -0.00034 0.00000 0.04510 0.04718 -1.48885 D23 -2.81304 0.00126 0.00000 0.12804 0.12799 -2.68505 D24 -0.07326 0.00094 0.00000 0.11524 0.11566 0.04240 D25 1.39085 0.00039 0.00000 0.10721 0.10833 1.49918 D26 -1.73595 -0.00045 0.00000 -0.01257 -0.01181 -1.74776 D27 1.79036 -0.00041 0.00000 -0.01037 -0.00974 1.78062 D28 1.90458 -0.00015 0.00000 0.05939 0.05803 1.96261 D29 -2.28023 0.00006 0.00000 0.06081 0.06012 -2.22011 D30 2.01422 -0.00029 0.00000 0.04385 0.04248 2.05671 D31 -2.20444 0.00003 0.00000 0.05633 0.05580 -2.14864 D32 -0.10478 0.00013 0.00000 -0.02323 -0.02340 -0.12817 D33 -1.58998 0.00003 0.00000 0.01560 0.01472 -1.57526 D34 1.98298 -0.00004 0.00000 0.00657 0.00422 1.98720 D35 0.04731 -0.00063 0.00000 -0.09663 -0.09605 -0.04874 D36 -1.28421 -0.00007 0.00000 -0.08762 -0.08689 -1.37109 D37 2.29972 -0.00017 0.00000 -0.08602 -0.08657 2.21316 D38 -2.20188 -0.00100 0.00000 -0.11479 -0.11364 -2.31551 D39 2.74979 -0.00044 0.00000 -0.10578 -0.10448 2.64532 D40 0.05054 -0.00054 0.00000 -0.10419 -0.10416 -0.05362 D41 1.39228 -0.00104 0.00000 -0.12718 -0.12725 1.26503 D42 0.06077 -0.00048 0.00000 -0.11817 -0.11809 -0.05732 D43 -2.63848 -0.00059 0.00000 -0.11658 -0.11777 -2.75626 D44 -1.98436 0.00039 0.00000 0.00604 0.00777 -1.97660 D45 1.58309 -0.00001 0.00000 -0.00261 -0.00163 1.58146 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.364062 0.001800 NO RMS Displacement 0.077159 0.001200 NO Predicted change in Energy=-2.278653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.436260 -0.236462 0.150538 2 1 0 3.570291 0.057738 -0.464224 3 1 0 4.691929 -1.304059 0.100953 4 6 0 4.852504 0.527562 1.218481 5 1 0 5.457344 0.071496 2.018562 6 6 0 4.701436 1.919001 1.197811 7 1 0 5.134728 2.512293 2.018723 8 6 0 4.182080 2.555365 0.087012 9 1 0 3.392344 2.119063 -0.551501 10 1 0 4.236652 3.650063 0.003328 11 6 0 5.699992 0.567074 -1.348525 12 1 0 6.569619 0.063591 -0.908385 13 1 0 5.155073 -0.007500 -2.112152 14 6 0 5.624689 1.952731 -1.341969 15 1 0 5.064017 2.474189 -2.133326 16 1 0 6.389109 2.583660 -0.863093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101993 0.000000 3 H 1.098904 1.852563 0.000000 4 C 1.377496 2.167096 2.151625 0.000000 5 H 2.151038 3.118555 2.480975 1.101797 0.000000 6 C 2.411042 2.739736 3.404601 1.399768 2.158311 7 H 3.396120 3.825877 4.294003 2.158516 2.462026 8 C 2.804094 2.629884 3.892980 2.416956 3.395112 9 H 2.670415 2.070832 3.719192 2.792451 3.880977 10 H 3.894431 3.683401 4.975956 3.406741 4.284554 11 C 2.118933 2.361575 2.572609 2.703575 3.412000 12 H 2.400535 3.032042 2.532774 2.772600 3.131171 13 H 2.385137 2.287238 2.606415 3.386880 4.142512 14 C 2.903877 2.929503 3.682220 3.030393 3.854895 15 H 3.599686 3.294898 4.405180 3.881843 4.813088 16 H 3.576891 3.805931 4.350191 3.304791 3.934856 6 7 8 9 10 6 C 0.000000 7 H 1.101650 0.000000 8 C 1.381508 2.154275 0.000000 9 H 2.194046 3.129949 1.105324 0.000000 10 H 2.153924 2.482515 1.099247 1.834299 0.000000 11 C 3.051008 3.929601 2.884116 2.892950 3.670653 12 H 3.371753 4.077133 3.591670 3.800975 4.374556 13 H 3.856560 4.838792 3.514444 3.172558 4.323948 14 C 2.702595 3.442009 2.118083 2.374000 2.572433 15 H 3.396495 4.152827 2.390461 2.328686 2.575365 16 H 2.745422 3.143793 2.403015 3.048532 2.553620 11 12 13 14 15 11 C 0.000000 12 H 1.097028 0.000000 13 H 1.100091 1.858777 0.000000 14 C 1.387717 2.156325 2.157829 0.000000 15 H 2.158116 3.094883 2.483450 1.101144 0.000000 16 H 2.185668 2.526931 3.130032 1.100787 1.838844 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 -0.406578 1.403601 0.512291 2 1 0 -0.115901 1.027706 1.506573 3 1 0 -0.298546 2.489554 0.383350 4 6 0 -1.250916 0.688319 -0.308051 5 1 0 -1.808439 1.203164 -1.106837 6 6 0 -1.249616 -0.711196 -0.281460 7 1 0 -1.859984 -1.256742 -1.018660 8 6 0 -0.366608 -1.400167 0.527354 9 1 0 -0.045127 -1.041856 1.522344 10 1 0 -0.243255 -2.486029 0.408898 11 6 0 1.451483 0.706587 -0.230443 12 1 0 1.321227 1.289937 -1.150338 13 1 0 1.970501 1.223820 0.590099 14 6 0 1.452799 -0.680113 -0.283545 15 1 0 2.018693 -1.256019 0.465198 16 1 0 1.277444 -1.235722 -1.217504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874146 3.8629343 2.4705035 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 142.2752063591 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 -0.002549 0.001156 0.034289 Ang= -3.94 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) = 0.112368131401 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 -0.000349441 -0.003914351 -0.003684709 2 1 -0.000170381 -0.000679045 0.001138234 3 1 0.000113247 -0.000063041 -0.000033620 4 6 -0.000106288 0.003676325 0.002831750 5 1 -0.001019347 0.000296120 0.000453121 6 6 -0.002123980 -0.001628436 -0.000052817 7 1 0.001239847 -0.000111151 -0.001140338 8 6 -0.001920427 0.003501576 -0.002687093 9 1 0.002983013 -0.001818556 0.003397036 10 1 0.000762906 0.000821068 0.001424963 11 6 0.001020389 0.008724314 -0.000301504 12 1 0.000792469 -0.000840176 0.001094022 13 1 0.000916551 0.000443460 -0.000843058 14 6 -0.002041693 -0.002966428 -0.001854518 15 1 -0.001320117 -0.001074733 -0.000099364 16 1 0.001223252 -0.004366946 0.000357895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724314 RMS 0.002214788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006333706 RMS 0.001265310 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 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 --- -0.11163 -0.00141 0.00889 0.01158 0.01669 Eigenvalues --- 0.01821 0.02051 0.02255 0.02307 0.02802 Eigenvalues --- 0.02878 0.03309 0.03657 0.04559 0.04886 Eigenvalues --- 0.05080 0.05757 0.05985 0.06927 0.07651 Eigenvalues --- 0.08068 0.08502 0.09257 0.09782 0.10877 Eigenvalues --- 0.10986 0.12829 0.15340 0.22582 0.25430 Eigenvalues --- 0.33282 0.36427 0.39338 0.40883 0.41249 Eigenvalues --- 0.41488 0.41699 0.42240 0.45555 0.66807 Eigenvalues --- 0.70417 0.78839 Eigenvectors required to have negative eigenvalues: D38 R4 D39 R5 A7 1 0.24916 0.24426 0.22729 0.22165 0.21665 A3 R13 R12 A26 D5 1 -0.21396 0.21069 0.21034 0.20775 0.20346 RFO step: Lambda0=1.327472150D-05 Lambda=-1.79866318D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.07563644 RMS(Int)= 0.00421334 Iteration 2 RMS(Cart)= 0.00557175 RMS(Int)= 0.00151160 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00151158 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08246 -0.00096 0.00000 -0.00271 -0.00269 2.07978 R2 2.07663 0.00009 0.00000 -0.00040 -0.00040 2.07623 R3 2.60309 0.00351 0.00000 0.01586 0.01607 2.61916 R4 4.53635 0.00119 0.00000 0.04954 0.05073 4.58708 R5 4.46273 0.00059 0.00000 0.04352 0.04239 4.50512 R6 2.08209 -0.00035 0.00000 -0.00058 -0.00058 2.08152 R7 2.64518 -0.00123 0.00000 -0.00618 -0.00558 2.63959 R8 2.08182 -0.00042 0.00000 0.00040 0.00040 2.08221 R9 2.61067 -0.00084 0.00000 -0.00312 -0.00273 2.60794 R10 2.08876 -0.00160 0.00000 -0.01999 -0.02010 2.06866 R11 2.07728 0.00075 0.00000 0.00080 0.00080 2.07808 R12 4.54104 0.00055 0.00000 -0.09038 -0.09000 4.45104 R13 4.48621 -0.00014 0.00000 -0.07347 -0.07485 4.41136 R14 5.76089 -0.00075 0.00000 -0.14198 -0.14120 5.61969 R15 2.07308 0.00145 0.00000 0.00512 0.00472 2.07780 R16 2.07887 -0.00010 0.00000 0.00204 0.00204 2.08091 R17 2.62240 -0.00633 0.00000 -0.00219 -0.00279 2.61961 R18 2.08086 0.00023 0.00000 -0.00123 -0.00123 2.07963 R19 2.08019 -0.00048 0.00000 -0.00598 -0.00636 2.07383 A1 2.00096 0.00007 0.00000 0.00577 0.00384 2.00481 A2 2.11985 -0.00082 0.00000 -0.01209 -0.01176 2.10809 A3 2.00304 -0.00003 0.00000 0.05588 0.05445 2.05749 A4 2.09847 0.00069 0.00000 -0.00617 -0.00496 2.09351 A5 1.46537 0.00052 0.00000 0.04483 0.04532 1.51068 A6 1.57492 -0.00005 0.00000 -0.06244 -0.06296 1.51195 A7 1.11276 0.00056 0.00000 -0.04097 -0.04360 1.06915 A8 2.09356 0.00006 0.00000 -0.00733 -0.00646 2.08710 A9 2.10283 0.00049 0.00000 0.00872 0.00679 2.10962 A10 2.07309 -0.00070 0.00000 -0.00550 -0.00501 2.06807 A11 2.07361 -0.00078 0.00000 0.00107 0.00175 2.07536 A12 2.10637 0.00133 0.00000 0.00345 0.00166 2.10803 A13 2.09317 -0.00070 0.00000 -0.00387 -0.00299 2.09018 A14 2.15466 -0.00251 0.00000 -0.03480 -0.03441 2.12024 A15 2.09586 -0.00072 0.00000 -0.01008 -0.00905 2.08682 A16 1.54885 -0.00044 0.00000 0.07305 0.07145 1.62030 A17 1.96556 0.00306 0.00000 0.04379 0.04294 2.00850 A18 1.48326 0.00115 0.00000 -0.04931 -0.04724 1.43602 A19 1.10196 0.00077 0.00000 0.02496 0.02251 1.12447 A20 2.05517 -0.00084 0.00000 0.05851 0.05886 2.11404 A21 1.26671 -0.00008 0.00000 0.00922 0.01021 1.27692 A22 1.73620 0.00073 0.00000 -0.07668 -0.08001 1.65619 A23 2.01690 0.00022 0.00000 0.00187 0.00112 2.01802 A24 2.09369 0.00027 0.00000 0.01543 0.01695 2.11064 A25 2.09200 -0.00051 0.00000 -0.01346 -0.01342 2.07858 A26 1.08135 0.00030 0.00000 -0.04383 -0.04735 1.03400 A27 1.69366 0.00167 0.00000 0.08626 0.08203 1.77569 A28 1.29462 0.00035 0.00000 -0.04266 -0.03978 1.25484 A29 2.09104 -0.00017 0.00000 -0.01012 -0.00942 2.08162 A30 2.13730 -0.00356 0.00000 -0.03919 -0.03780 2.09950 A31 1.97665 0.00335 0.00000 0.04946 0.04838 2.02503 A32 1.07863 0.00046 0.00000 0.03223 0.02882 1.10745 D1 -1.77739 -0.00074 0.00000 -0.02806 -0.02956 -1.80695 D2 1.74014 -0.00074 0.00000 0.00819 0.00577 1.74591 D3 -0.12234 -0.00009 0.00000 0.05696 0.05736 -0.06498 D4 2.76180 -0.00028 0.00000 0.00229 0.00219 2.76399 D5 -0.55912 -0.00132 0.00000 -0.02489 -0.02644 -0.58556 D6 0.01676 -0.00012 0.00000 0.03813 0.03755 0.05430 D7 2.97902 -0.00116 0.00000 0.01095 0.00892 2.98794 D8 -1.43435 -0.00065 0.00000 0.02237 0.02144 -1.41291 D9 1.52792 -0.00168 0.00000 -0.00481 -0.00718 1.52073 D10 0.27024 0.00009 0.00000 -0.12544 -0.12609 0.14415 D11 2.26679 0.00040 0.00000 -0.09331 -0.09093 2.17586 D12 -1.91517 0.00107 0.00000 -0.09458 -0.09250 -2.00767 D13 0.27754 -0.00003 0.00000 -0.12815 -0.12898 0.14856 D14 2.20148 0.00030 0.00000 -0.13013 -0.12981 2.07167 D15 -2.01401 -0.00043 0.00000 -0.12362 -0.12153 -2.13553 D16 -3.03471 0.00201 0.00000 0.01292 0.01423 -3.02048 D17 -0.04499 0.00079 0.00000 0.01745 0.01720 -0.02779 D18 -0.07037 0.00106 0.00000 -0.01416 -0.01425 -0.08462 D19 2.91935 -0.00016 0.00000 -0.00963 -0.01128 2.90806 D20 0.61011 0.00077 0.00000 0.02120 0.02200 0.63212 D21 -2.94562 0.00099 0.00000 0.02811 0.03037 -2.91525 D22 -1.48885 0.00213 0.00000 0.01462 0.01749 -1.47135 D23 -2.68505 -0.00047 0.00000 0.02621 0.02541 -2.65964 D24 0.04240 -0.00025 0.00000 0.03313 0.03378 0.07618 D25 1.49918 0.00089 0.00000 0.01964 0.02090 1.52008 D26 -1.74776 0.00046 0.00000 -0.01207 -0.00977 -1.75752 D27 1.78062 0.00094 0.00000 -0.00867 -0.00776 1.77286 D28 1.96261 0.00117 0.00000 -0.09453 -0.09525 1.86736 D29 -2.22011 0.00042 0.00000 -0.10925 -0.11073 -2.33084 D30 2.05671 0.00109 0.00000 -0.09698 -0.09813 1.95857 D31 -2.14864 0.00048 0.00000 -0.12885 -0.13009 -2.27873 D32 -0.12817 0.00009 0.00000 0.05914 0.05965 -0.06853 D33 -1.57526 0.00044 0.00000 0.02278 0.02171 -1.55355 D34 1.98720 0.00062 0.00000 0.01676 0.01344 2.00064 D35 -0.04874 0.00147 0.00000 0.11751 0.11729 0.06855 D36 -1.37109 0.00013 0.00000 0.11822 0.11879 -1.25231 D37 2.21316 0.00032 0.00000 0.10555 0.10384 2.31699 D38 -2.31551 0.00177 0.00000 0.09606 0.09761 -2.21790 D39 2.64532 0.00043 0.00000 0.09677 0.09911 2.74443 D40 -0.05362 0.00061 0.00000 0.08410 0.08416 0.03054 D41 1.26503 0.00177 0.00000 0.08570 0.08523 1.35027 D42 -0.05732 0.00043 0.00000 0.08640 0.08673 0.02941 D43 -2.75626 0.00061 0.00000 0.07374 0.07178 -2.68448 D44 -1.97660 -0.00100 0.00000 -0.00486 -0.00219 -1.97879 D45 1.58146 -0.00015 0.00000 -0.00471 -0.00423 1.57723 Item Value Threshold Converged? Maximum Force 0.006334 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.277407 0.001800 NO RMS Displacement 0.075166 0.001200 NO Predicted change in Energy=-1.078291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.416072 -0.221191 0.098958 2 1 0 3.555462 0.100778 -0.506800 3 1 0 4.643692 -1.294663 0.044418 4 6 0 4.827359 0.518444 1.196583 5 1 0 5.425798 0.034885 1.984826 6 6 0 4.712445 1.910485 1.206668 7 1 0 5.153381 2.475316 2.043708 8 6 0 4.216440 2.586168 0.110307 9 1 0 3.411266 2.168403 -0.502482 10 1 0 4.330410 3.678185 0.048740 11 6 0 5.754568 0.568112 -1.299901 12 1 0 6.639791 0.146850 -0.802029 13 1 0 5.276152 -0.080770 -2.049995 14 6 0 5.564273 1.939169 -1.375065 15 1 0 4.917219 2.350057 -2.164732 16 1 0 6.313738 2.625580 -0.960970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100570 0.000000 3 H 1.098694 1.853467 0.000000 4 C 1.386001 2.166490 2.156055 0.000000 5 H 2.154442 3.116199 2.478825 1.101492 0.000000 6 C 2.420517 2.747657 3.410063 1.396813 2.152274 7 H 3.405412 3.833649 4.297637 2.157141 2.456294 8 C 2.814471 2.644783 3.904835 2.414270 3.389014 9 H 2.661113 2.072652 3.716288 2.759440 3.846679 10 H 3.900640 3.702298 4.982708 3.398304 4.268717 11 C 2.090784 2.384005 2.551700 2.663571 3.343927 12 H 2.427377 3.098769 2.603622 2.723498 3.041854 13 H 2.318934 2.318445 2.502021 3.331777 4.039251 14 C 2.856268 2.858127 3.649667 3.029006 3.864498 15 H 3.462190 3.108437 4.270732 3.829011 4.778861 16 H 3.581716 3.766827 4.378147 3.362199 4.022170 6 7 8 9 10 6 C 0.000000 7 H 1.101860 0.000000 8 C 1.380063 2.151322 0.000000 9 H 2.163511 3.100362 1.094688 0.000000 10 H 2.147443 2.470643 1.099673 1.851516 0.000000 11 C 3.028345 3.895969 2.902942 2.947520 3.676902 12 H 3.295441 3.966029 3.557423 3.820966 4.304344 13 H 3.858590 4.827738 3.591998 3.306263 4.407818 14 C 2.718782 3.484867 2.107509 2.334392 2.563945 15 H 3.406097 4.216922 2.392205 2.250326 2.647211 16 H 2.788217 3.224453 2.355387 2.973813 2.461926 11 12 13 14 15 11 C 0.000000 12 H 1.099526 0.000000 13 H 1.101168 1.862456 0.000000 14 C 1.386239 2.167375 2.149115 0.000000 15 H 2.150446 3.111003 2.459862 1.100492 0.000000 16 H 2.158870 2.505130 3.096271 1.097421 1.864195 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 -0.171905 1.426106 0.544096 2 1 0 0.055463 0.989179 1.528298 3 1 0 0.080047 2.490620 0.441831 4 6 0 -1.134017 0.860703 -0.277888 5 1 0 -1.604134 1.471588 -1.064714 6 6 0 -1.341539 -0.520520 -0.293462 7 1 0 -2.030998 -0.947200 -1.039576 8 6 0 -0.570870 -1.359331 0.485666 9 1 0 -0.233628 -1.062734 1.483985 10 1 0 -0.597932 -2.443877 0.305919 11 6 0 1.506206 0.509602 -0.301683 12 1 0 1.399074 1.031120 -1.263712 13 1 0 2.111256 1.029777 0.457200 14 6 0 1.354139 -0.865596 -0.215874 15 1 0 1.816906 -1.406761 0.623216 16 1 0 1.151864 -1.457496 -1.117580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3938936 3.9059695 2.4843574 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 142.5081612083 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997550 -0.001918 -0.001440 0.069913 Ang= -8.02 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) = 0.112398613836 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.003884314 0.001314478 0.000225371 2 1 -0.000616188 -0.000665908 -0.000036206 3 1 0.000221507 -0.000159594 -0.000010757 4 6 0.000461684 0.002455876 0.000719671 5 1 -0.001817589 -0.000352778 0.001177711 6 6 0.001012386 -0.005860776 0.005574795 7 1 0.001556375 -0.000459307 -0.000856962 8 6 0.002373287 0.004138503 -0.004732256 9 1 -0.004348148 -0.000956008 -0.001389047 10 1 -0.001257825 0.000147095 0.000131571 11 6 -0.006751676 -0.002895507 0.001094093 12 1 -0.000209784 0.001099346 -0.000471740 13 1 0.002694308 -0.000365411 -0.002376461 14 6 -0.001080718 0.001323412 0.003124163 15 1 0.001541318 0.000675100 -0.000764679 16 1 0.002336748 0.000561478 -0.001409268 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751676 RMS 0.002332858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006841032 RMS 0.001108949 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 23 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 --- -0.11067 0.00247 0.00915 0.00960 0.01654 Eigenvalues --- 0.01820 0.02079 0.02252 0.02440 0.02843 Eigenvalues --- 0.02873 0.03475 0.03697 0.04602 0.04954 Eigenvalues --- 0.05296 0.05829 0.06002 0.06862 0.07816 Eigenvalues --- 0.08084 0.08606 0.09248 0.09801 0.10848 Eigenvalues --- 0.10965 0.12838 0.15363 0.22716 0.25279 Eigenvalues --- 0.33287 0.36598 0.39479 0.40883 0.41264 Eigenvalues --- 0.41493 0.41703 0.42253 0.46048 0.67005 Eigenvalues --- 0.70542 0.79037 Eigenvectors required to have negative eigenvalues: R4 D38 R12 R13 R5 1 0.25195 0.24195 0.23124 0.23104 0.22963 D39 A3 A7 A26 A20 1 0.21913 -0.21775 0.21772 0.20833 -0.20645 RFO step: Lambda0=1.000379989D-04 Lambda=-1.40960566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03995883 RMS(Int)= 0.00104286 Iteration 2 RMS(Cart)= 0.00131924 RMS(Int)= 0.00036550 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00036550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07978 0.00179 0.00000 0.00205 0.00216 2.08193 R2 2.07623 0.00020 0.00000 0.00062 0.00062 2.07685 R3 2.61916 0.00058 0.00000 -0.00709 -0.00713 2.61204 R4 4.58708 -0.00130 0.00000 -0.01596 -0.01572 4.57135 R5 4.50512 -0.00094 0.00000 -0.01649 -0.01668 4.48844 R6 2.08152 0.00001 0.00000 0.00060 0.00060 2.08212 R7 2.63959 -0.00253 0.00000 0.00382 0.00379 2.64339 R8 2.08221 -0.00026 0.00000 -0.00011 -0.00011 2.08210 R9 2.60794 0.00684 0.00000 0.00401 0.00402 2.61196 R10 2.06866 0.00267 0.00000 0.00987 0.01006 2.07872 R11 2.07808 0.00001 0.00000 -0.00159 -0.00159 2.07649 R12 4.45104 -0.00046 0.00000 0.05526 0.05570 4.50673 R13 4.41136 -0.00012 0.00000 0.04989 0.04976 4.46112 R14 5.61969 0.00177 0.00000 0.08965 0.08928 5.70897 R15 2.07780 0.00072 0.00000 0.00088 0.00074 2.07855 R16 2.08091 0.00066 0.00000 -0.00162 -0.00162 2.07929 R17 2.61961 0.00181 0.00000 -0.00516 -0.00513 2.61448 R18 2.07963 -0.00011 0.00000 -0.00032 -0.00032 2.07931 R19 2.07383 0.00025 0.00000 0.00335 0.00349 2.07731 A1 2.00481 -0.00014 0.00000 -0.00167 -0.00236 2.00244 A2 2.10809 0.00029 0.00000 0.00816 0.00868 2.11677 A3 2.05749 -0.00069 0.00000 -0.03826 -0.03868 2.01881 A4 2.09351 -0.00039 0.00000 -0.00080 -0.00065 2.09286 A5 1.51068 0.00051 0.00000 -0.01803 -0.01800 1.49268 A6 1.51195 0.00063 0.00000 0.03991 0.03970 1.55165 A7 1.06915 0.00047 0.00000 0.03493 0.03431 1.10346 A8 2.08710 0.00000 0.00000 0.00070 0.00081 2.08791 A9 2.10962 0.00027 0.00000 0.00591 0.00526 2.11488 A10 2.06807 -0.00026 0.00000 -0.00135 -0.00125 2.06682 A11 2.07536 -0.00091 0.00000 -0.00841 -0.00834 2.06702 A12 2.10803 0.00090 0.00000 0.00682 0.00625 2.11428 A13 2.09018 -0.00007 0.00000 -0.00181 -0.00164 2.08854 A14 2.12024 0.00005 0.00000 -0.00456 -0.00462 2.11563 A15 2.08682 0.00045 0.00000 0.00665 0.00693 2.09375 A16 1.62030 -0.00004 0.00000 -0.03693 -0.03699 1.58331 A17 2.00850 -0.00069 0.00000 -0.00552 -0.00571 2.00279 A18 1.43602 0.00041 0.00000 0.03101 0.03146 1.46749 A19 1.12447 -0.00089 0.00000 -0.01222 -0.01287 1.11160 A20 2.11404 -0.00042 0.00000 -0.03926 -0.03925 2.07478 A21 1.27692 0.00146 0.00000 0.01411 0.01416 1.29108 A22 1.65619 0.00135 0.00000 0.04804 0.04736 1.70356 A23 2.01802 -0.00036 0.00000 -0.00666 -0.00663 2.01139 A24 2.11064 -0.00157 0.00000 -0.01592 -0.01554 2.09510 A25 2.07858 0.00123 0.00000 0.01517 0.01471 2.09328 A26 1.03400 0.00064 0.00000 0.03485 0.03404 1.06804 A27 1.77569 -0.00020 0.00000 -0.03548 -0.03612 1.73957 A28 1.25484 0.00014 0.00000 0.02776 0.02833 1.28317 A29 2.08162 0.00063 0.00000 0.00986 0.00999 2.09162 A30 2.09950 -0.00030 0.00000 -0.00296 -0.00272 2.09678 A31 2.02503 -0.00075 0.00000 -0.01217 -0.01241 2.01262 A32 1.10745 -0.00069 0.00000 -0.01435 -0.01529 1.09216 D1 -1.80695 -0.00017 0.00000 0.01625 0.01581 -1.79114 D2 1.74591 0.00054 0.00000 0.00216 0.00138 1.74729 D3 -0.06498 0.00000 0.00000 -0.02905 -0.02897 -0.09395 D4 2.76399 -0.00114 0.00000 -0.04636 -0.04632 2.71767 D5 -0.58556 -0.00114 0.00000 -0.01712 -0.01747 -0.60302 D6 0.05430 -0.00046 0.00000 -0.06110 -0.06124 -0.00694 D7 2.98794 -0.00046 0.00000 -0.03186 -0.03239 2.95555 D8 -1.41291 -0.00147 0.00000 -0.06364 -0.06360 -1.47651 D9 1.52073 -0.00147 0.00000 -0.03440 -0.03474 1.48599 D10 0.14415 -0.00009 0.00000 0.06399 0.06374 0.20789 D11 2.17586 -0.00010 0.00000 0.04447 0.04508 2.22094 D12 -2.00767 -0.00061 0.00000 0.04137 0.04188 -1.96579 D13 0.14856 -0.00007 0.00000 0.06572 0.06542 0.21399 D14 2.07167 0.00033 0.00000 0.06936 0.06888 2.14055 D15 -2.13553 0.00111 0.00000 0.06993 0.07059 -2.06494 D16 -3.02048 0.00077 0.00000 0.05671 0.05720 -2.96328 D17 -0.02779 0.00012 0.00000 0.03045 0.03070 0.00291 D18 -0.08462 0.00081 0.00000 0.08587 0.08594 0.00132 D19 2.90806 0.00015 0.00000 0.05961 0.05945 2.96751 D20 0.63212 0.00054 0.00000 -0.02517 -0.02481 0.60730 D21 -2.91525 -0.00018 0.00000 -0.03618 -0.03569 -2.95094 D22 -1.47135 0.00026 0.00000 -0.02155 -0.02086 -1.49221 D23 -2.65964 -0.00019 0.00000 -0.05221 -0.05218 -2.71182 D24 0.07618 -0.00091 0.00000 -0.06321 -0.06306 0.01312 D25 1.52008 -0.00048 0.00000 -0.04858 -0.04823 1.47185 D26 -1.75752 0.00008 0.00000 0.00317 0.00367 -1.75386 D27 1.77286 0.00052 0.00000 0.01107 0.01126 1.78411 D28 1.86736 -0.00035 0.00000 0.05255 0.05258 1.91994 D29 -2.33084 0.00011 0.00000 0.06337 0.06298 -2.26786 D30 1.95857 -0.00037 0.00000 0.05744 0.05756 2.01613 D31 -2.27873 0.00035 0.00000 0.07890 0.07855 -2.20018 D32 -0.06853 -0.00004 0.00000 -0.03034 -0.03017 -0.09870 D33 -1.55355 -0.00148 0.00000 -0.02728 -0.02728 -1.58083 D34 2.00064 0.00003 0.00000 -0.01194 -0.01238 1.98826 D35 0.06855 -0.00147 0.00000 -0.04579 -0.04617 0.02239 D36 -1.25231 -0.00157 0.00000 -0.05974 -0.05991 -1.31222 D37 2.31699 -0.00028 0.00000 -0.04297 -0.04357 2.27342 D38 -2.21790 -0.00109 0.00000 -0.02531 -0.02505 -2.24295 D39 2.74443 -0.00119 0.00000 -0.03926 -0.03880 2.70563 D40 0.03054 0.00010 0.00000 -0.02249 -0.02246 0.00808 D41 1.35027 0.00087 0.00000 -0.00410 -0.00410 1.34616 D42 0.02941 0.00077 0.00000 -0.01805 -0.01785 0.01156 D43 -2.68448 0.00206 0.00000 -0.00128 -0.00151 -2.68599 D44 -1.97879 -0.00009 0.00000 -0.00450 -0.00391 -1.98270 D45 1.57723 0.00084 0.00000 0.00664 0.00655 1.58378 Item Value Threshold Converged? Maximum Force 0.006841 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.131219 0.001800 NO RMS Displacement 0.039766 0.001200 NO Predicted change in Energy=-7.393647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.427584 -0.238215 0.129003 2 1 0 3.567899 0.056341 -0.493853 3 1 0 4.681478 -1.306664 0.086577 4 6 0 4.820647 0.521062 1.215078 5 1 0 5.381786 0.047288 2.036447 6 6 0 4.710329 1.915460 1.201694 7 1 0 5.189755 2.487408 2.012246 8 6 0 4.201148 2.581659 0.102895 9 1 0 3.396215 2.144566 -0.506252 10 1 0 4.286947 3.675076 0.035734 11 6 0 5.727228 0.575425 -1.336064 12 1 0 6.607574 0.124709 -0.854745 13 1 0 5.242828 -0.045856 -2.104215 14 6 0 5.584744 1.951177 -1.369937 15 1 0 4.977906 2.419496 -2.159324 16 1 0 6.353999 2.596874 -0.923050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101712 0.000000 3 H 1.099021 1.853305 0.000000 4 C 1.382230 2.169282 2.152548 0.000000 5 H 2.151826 3.113307 2.474996 1.101810 0.000000 6 C 2.422587 2.763394 3.409751 1.398819 2.153540 7 H 3.399489 3.849809 4.285035 2.153656 2.447784 8 C 2.829071 2.671019 3.917912 2.422145 3.399347 9 H 2.672997 2.095307 3.730192 2.761838 3.847907 10 H 3.916927 3.727295 4.997596 3.409324 4.285134 11 C 2.120733 2.375178 2.580651 2.707983 3.431048 12 H 2.419056 3.061787 2.577744 2.763037 3.141264 13 H 2.385138 2.325746 2.589270 3.393720 4.144039 14 C 2.894698 2.902686 3.681148 3.051454 3.907612 15 H 3.550031 3.216584 4.360758 3.874967 4.836836 16 H 3.585474 3.794848 4.365121 3.351382 4.025445 6 7 8 9 10 6 C 0.000000 7 H 1.101802 0.000000 8 C 1.382188 2.152173 0.000000 9 H 2.167133 3.110813 1.100013 0.000000 10 H 2.152896 2.476332 1.098833 1.851921 0.000000 11 C 3.044667 3.893037 2.902499 2.929917 3.682944 12 H 3.321938 3.976455 3.569952 3.809737 4.333978 13 H 3.880638 4.833786 3.586121 3.280459 4.397547 14 C 2.716462 3.447132 2.116856 2.360722 2.575270 15 H 3.409119 4.177498 2.397349 2.304339 2.621485 16 H 2.771375 3.159654 2.384861 3.021058 2.520812 11 12 13 14 15 11 C 0.000000 12 H 1.099919 0.000000 13 H 1.100313 1.858171 0.000000 14 C 1.383525 2.155826 2.155043 0.000000 15 H 2.154029 3.102223 2.480157 1.100322 0.000000 16 H 2.156312 2.486074 3.100625 1.099267 1.858352 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 -0.381862 1.411339 0.519415 2 1 0 -0.083294 1.037668 1.511884 3 1 0 -0.274695 2.496891 0.385486 4 6 0 -1.255843 0.700935 -0.281862 5 1 0 -1.845774 1.230194 -1.047272 6 6 0 -1.255902 -0.697856 -0.290695 7 1 0 -1.844798 -1.217537 -1.063419 8 6 0 -0.384019 -1.417691 0.504354 9 1 0 -0.092771 -1.057595 1.502118 10 1 0 -0.272196 -2.500614 0.355333 11 6 0 1.452092 0.693626 -0.267356 12 1 0 1.290843 1.222971 -1.217942 13 1 0 1.998548 1.262535 0.499726 14 6 0 1.460027 -0.689555 -0.237530 15 1 0 2.004251 -1.216877 0.560255 16 1 0 1.312932 -1.262423 -1.164122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747118 3.8567429 2.4526661 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 142.1788219579 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997801 0.002322 0.001070 -0.066239 Ang= 7.60 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) = 0.111694860707 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 0.000172211 0.000356195 0.000045177 2 1 0.000706451 -0.000081860 0.000275511 3 1 0.000078051 0.000134450 -0.000174756 4 6 -0.000246792 0.001513355 -0.000352383 5 1 -0.000024956 0.000095946 -0.000006538 6 6 0.000036960 -0.001555848 -0.000253522 7 1 0.000028921 -0.000106174 -0.000060633 8 6 -0.000017097 -0.000215349 0.000452509 9 1 -0.000588335 -0.000183525 -0.000157602 10 1 0.000007962 0.000070272 -0.000037048 11 6 -0.000615922 0.000304869 0.000001838 12 1 -0.000565299 0.000072061 0.000243225 13 1 0.000051946 -0.000015634 -0.000020815 14 6 0.000355413 -0.000433253 0.000156047 15 1 0.000024213 0.000084892 0.000122223 16 1 0.000596274 -0.000040397 -0.000233233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555848 RMS 0.000410208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776601 RMS 0.000236143 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 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 --- -0.11104 0.00217 0.01018 0.01108 0.01660 Eigenvalues --- 0.01814 0.02047 0.02238 0.02437 0.02856 Eigenvalues --- 0.02873 0.03545 0.03708 0.04615 0.04954 Eigenvalues --- 0.05299 0.05831 0.06040 0.06879 0.07818 Eigenvalues --- 0.08079 0.08650 0.09257 0.09790 0.10873 Eigenvalues --- 0.10959 0.12849 0.15375 0.22760 0.25457 Eigenvalues --- 0.33344 0.36550 0.39543 0.40883 0.41267 Eigenvalues --- 0.41498 0.41703 0.42253 0.46254 0.67026 Eigenvalues --- 0.70606 0.79163 Eigenvectors required to have negative eigenvalues: R4 D38 R5 R12 R13 1 -0.24352 -0.24186 -0.22778 -0.22713 -0.22361 D39 A7 A3 A26 A20 1 -0.22256 -0.21629 0.21519 -0.20979 0.20816 RFO step: Lambda0=1.587752301D-06 Lambda=-8.09475320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02014017 RMS(Int)= 0.00030156 Iteration 2 RMS(Cart)= 0.00039816 RMS(Int)= 0.00010987 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08193 -0.00045 0.00000 -0.00218 -0.00221 2.07972 R2 2.07685 -0.00011 0.00000 -0.00005 -0.00005 2.07680 R3 2.61204 -0.00043 0.00000 -0.00123 -0.00124 2.61080 R4 4.57135 -0.00050 0.00000 -0.02235 -0.02229 4.54906 R5 4.48844 -0.00040 0.00000 -0.01118 -0.01121 4.47722 R6 2.08212 -0.00006 0.00000 0.00009 0.00009 2.08220 R7 2.64339 -0.00178 0.00000 -0.00370 -0.00367 2.63971 R8 2.08210 -0.00009 0.00000 0.00008 0.00008 2.08218 R9 2.61196 -0.00031 0.00000 -0.00131 -0.00129 2.61067 R10 2.07872 0.00015 0.00000 0.00072 0.00077 2.07950 R11 2.07649 0.00007 0.00000 0.00006 0.00006 2.07655 R12 4.50673 0.00022 0.00000 0.02720 0.02732 4.53405 R13 4.46112 0.00003 0.00000 0.01680 0.01681 4.47793 R14 5.70897 0.00039 0.00000 0.04114 0.04099 5.74996 R15 2.07855 -0.00019 0.00000 -0.00011 -0.00011 2.07843 R16 2.07929 0.00000 0.00000 -0.00013 -0.00013 2.07916 R17 2.61448 -0.00064 0.00000 -0.00107 -0.00110 2.61339 R18 2.07931 -0.00006 0.00000 0.00019 0.00019 2.07949 R19 2.07731 -0.00016 0.00000 0.00129 0.00135 2.07866 A1 2.00244 -0.00001 0.00000 0.00112 0.00099 2.00344 A2 2.11677 -0.00008 0.00000 -0.00021 -0.00017 2.11660 A3 2.01881 0.00010 0.00000 -0.00838 -0.00852 2.01029 A4 2.09286 0.00010 0.00000 0.00110 0.00120 2.09406 A5 1.49268 -0.00011 0.00000 -0.01825 -0.01819 1.47449 A6 1.55165 -0.00001 0.00000 0.02015 0.02011 1.57176 A7 1.10346 -0.00003 0.00000 0.00702 0.00680 1.11026 A8 2.08791 0.00005 0.00000 0.00025 0.00032 2.08823 A9 2.11488 0.00008 0.00000 0.00053 0.00040 2.11528 A10 2.06682 -0.00013 0.00000 -0.00059 -0.00054 2.06628 A11 2.06702 -0.00015 0.00000 -0.00051 -0.00048 2.06654 A12 2.11428 0.00016 0.00000 -0.00014 -0.00025 2.11403 A13 2.08854 -0.00002 0.00000 0.00010 0.00015 2.08870 A14 2.11563 0.00004 0.00000 -0.00169 -0.00164 2.11398 A15 2.09375 -0.00001 0.00000 0.00115 0.00121 2.09496 A16 1.58331 -0.00008 0.00000 -0.02119 -0.02126 1.56206 A17 2.00279 -0.00002 0.00000 0.00091 0.00084 2.00363 A18 1.46749 -0.00002 0.00000 0.01244 0.01254 1.48003 A19 1.11160 -0.00015 0.00000 -0.00633 -0.00658 1.10502 A20 2.07478 -0.00008 0.00000 -0.01729 -0.01729 2.05749 A21 1.29108 0.00006 0.00000 -0.01236 -0.01227 1.27881 A22 1.70356 0.00013 0.00000 0.02070 0.02048 1.72404 A23 2.01139 0.00004 0.00000 0.00158 0.00147 2.01286 A24 2.09510 -0.00017 0.00000 0.00108 0.00119 2.09629 A25 2.09328 0.00012 0.00000 -0.00004 0.00000 2.09329 A26 1.06804 0.00001 0.00000 0.01183 0.01155 1.07959 A27 1.73957 -0.00023 0.00000 -0.02196 -0.02217 1.71740 A28 1.28317 -0.00007 0.00000 0.00550 0.00564 1.28881 A29 2.09162 0.00012 0.00000 0.00169 0.00169 2.09331 A30 2.09678 -0.00006 0.00000 -0.00189 -0.00180 2.09499 A31 2.01262 -0.00006 0.00000 0.00153 0.00148 2.01410 A32 1.09216 -0.00023 0.00000 -0.01079 -0.01109 1.08107 D1 -1.79114 0.00010 0.00000 0.00837 0.00828 -1.78286 D2 1.74729 0.00003 0.00000 0.00277 0.00259 1.74988 D3 -0.09395 0.00001 0.00000 -0.01783 -0.01785 -0.11180 D4 2.71767 -0.00003 0.00000 -0.00337 -0.00335 2.71432 D5 -0.60302 -0.00002 0.00000 -0.00215 -0.00223 -0.60526 D6 -0.00694 -0.00007 0.00000 -0.00924 -0.00927 -0.01621 D7 2.95555 -0.00006 0.00000 -0.00801 -0.00815 2.94740 D8 -1.47651 0.00007 0.00000 0.00025 0.00018 -1.47633 D9 1.48599 0.00008 0.00000 0.00148 0.00130 1.48729 D10 0.20789 -0.00003 0.00000 0.03877 0.03877 0.24665 D11 2.22094 -0.00008 0.00000 0.02981 0.02999 2.25093 D12 -1.96579 0.00004 0.00000 0.03010 0.03017 -1.93561 D13 0.21399 -0.00005 0.00000 0.03887 0.03870 0.25269 D14 2.14055 0.00003 0.00000 0.03648 0.03660 2.17716 D15 -2.06494 0.00013 0.00000 0.03126 0.03133 -2.03361 D16 -2.96328 -0.00003 0.00000 0.00208 0.00219 -2.96109 D17 0.00291 -0.00003 0.00000 -0.00152 -0.00151 0.00140 D18 0.00132 -0.00001 0.00000 0.00338 0.00338 0.00470 D19 2.96751 -0.00001 0.00000 -0.00022 -0.00032 2.96719 D20 0.60730 -0.00004 0.00000 -0.00407 -0.00398 0.60332 D21 -2.95094 0.00000 0.00000 -0.00281 -0.00265 -2.95359 D22 -1.49221 -0.00006 0.00000 -0.00076 -0.00056 -1.49277 D23 -2.71182 -0.00005 0.00000 -0.00777 -0.00780 -2.71962 D24 0.01312 -0.00001 0.00000 -0.00651 -0.00646 0.00666 D25 1.47185 -0.00008 0.00000 -0.00446 -0.00438 1.46747 D26 -1.75386 0.00002 0.00000 0.00222 0.00242 -1.75143 D27 1.78411 -0.00003 0.00000 0.00093 0.00103 1.78515 D28 1.91994 0.00004 0.00000 0.03170 0.03168 1.95162 D29 -2.26786 0.00004 0.00000 0.03468 0.03459 -2.23328 D30 2.01613 -0.00007 0.00000 0.03295 0.03292 2.04905 D31 -2.20018 0.00011 0.00000 0.04026 0.04027 -2.15990 D32 -0.09870 0.00003 0.00000 -0.01780 -0.01769 -0.11638 D33 -1.58083 -0.00002 0.00000 0.00379 0.00374 -1.57709 D34 1.98826 -0.00002 0.00000 -0.00254 -0.00275 1.98551 D35 0.02239 -0.00026 0.00000 -0.02714 -0.02712 -0.00474 D36 -1.31222 -0.00006 0.00000 -0.02150 -0.02142 -1.33363 D37 2.27342 -0.00006 0.00000 -0.02527 -0.02532 2.24810 D38 -2.24295 -0.00014 0.00000 -0.02278 -0.02270 -2.26565 D39 2.70563 0.00006 0.00000 -0.01713 -0.01699 2.68864 D40 0.00808 0.00005 0.00000 -0.02090 -0.02090 -0.01281 D41 1.34616 -0.00012 0.00000 -0.02981 -0.02986 1.31630 D42 0.01156 0.00008 0.00000 -0.02417 -0.02415 -0.01259 D43 -2.68599 0.00008 0.00000 -0.02794 -0.02806 -2.71405 D44 -1.98270 0.00010 0.00000 -0.00149 -0.00124 -1.98394 D45 1.58378 0.00005 0.00000 -0.00519 -0.00507 1.57871 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.072673 0.001800 NO RMS Displacement 0.020166 0.001200 NO Predicted change in Energy=-4.078540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.435421 -0.240588 0.137113 2 1 0 3.573083 0.043490 -0.484873 3 1 0 4.702411 -1.305853 0.095713 4 6 0 4.823806 0.526984 1.218198 5 1 0 5.387635 0.061612 2.042582 6 6 0 4.704573 1.918610 1.197632 7 1 0 5.182693 2.497596 2.004003 8 6 0 4.192311 2.575240 0.095366 9 1 0 3.393142 2.126328 -0.513514 10 1 0 4.268095 3.669062 0.022453 11 6 0 5.714474 0.576640 -1.347147 12 1 0 6.589680 0.100126 -0.881701 13 1 0 5.204371 -0.023911 -2.115045 14 6 0 5.599781 1.954761 -1.359913 15 1 0 5.008267 2.449357 -2.145031 16 1 0 6.378325 2.576353 -0.893604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100542 0.000000 3 H 1.098994 1.852886 0.000000 4 C 1.381576 2.167607 2.152673 0.000000 5 H 2.151477 3.111424 2.475842 1.101855 0.000000 6 C 2.420594 2.761732 3.407549 1.396876 2.151501 7 H 3.397255 3.848114 4.282344 2.151651 2.444895 8 C 2.826611 2.670184 3.914472 2.419688 3.396878 9 H 2.666824 2.090792 3.723602 2.757449 3.843785 10 H 3.914908 3.726284 4.994375 3.407532 4.283455 11 C 2.122938 2.369244 2.578740 2.716017 3.444176 12 H 2.407259 3.043112 2.548313 2.776705 3.161934 13 H 2.389654 2.307185 2.604379 3.399827 4.162543 14 C 2.901099 2.919958 3.681811 3.047514 3.899487 15 H 3.573813 3.256390 4.383616 3.878254 4.835427 16 H 3.573851 3.801558 4.342691 3.328085 3.990812 6 7 8 9 10 6 C 0.000000 7 H 1.101843 0.000000 8 C 1.381508 2.151691 0.000000 9 H 2.165876 3.110984 1.100422 0.000000 10 H 2.153054 2.476965 1.098865 1.852791 0.000000 11 C 3.049046 3.899111 2.896934 2.912912 3.678436 12 H 3.344269 4.006839 3.581652 3.802487 4.352534 13 H 3.872598 4.829599 3.558900 3.235580 4.368474 14 C 2.709934 3.432865 2.117499 2.369616 2.573548 15 H 3.398135 4.152978 2.387679 2.318366 2.594903 16 H 2.758141 3.135580 2.399317 3.042747 2.546810 11 12 13 14 15 11 C 0.000000 12 H 1.099860 0.000000 13 H 1.100242 1.858926 0.000000 14 C 1.382945 2.155983 2.154465 0.000000 15 H 2.154627 3.100929 2.481212 1.100420 0.000000 16 H 2.155285 2.485260 3.103460 1.099978 1.859908 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 -0.397789 1.411813 0.509957 2 1 0 -0.099467 1.049854 1.505537 3 1 0 -0.294841 2.496196 0.363999 4 6 0 -1.262463 0.686907 -0.287290 5 1 0 -1.857192 1.204259 -1.057179 6 6 0 -1.248661 -0.709900 -0.286050 7 1 0 -1.829322 -1.240477 -1.057657 8 6 0 -0.370365 -1.414662 0.514246 9 1 0 -0.081325 -1.040858 1.508055 10 1 0 -0.248488 -2.497949 0.375899 11 6 0 1.453252 0.702562 -0.249960 12 1 0 1.301604 1.256539 -1.187939 13 1 0 1.986323 1.252005 0.540281 14 6 0 1.460928 -0.680354 -0.254492 15 1 0 2.010062 -1.229049 0.525451 16 1 0 1.303230 -1.228711 -1.194912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799217 3.8551273 2.4539401 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 142.2035151901 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000425 0.000338 -0.003844 Ang= 0.44 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) = 0.111664944620 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000143575 -0.000325358 0.000256452 2 1 -0.000047571 -0.000000831 -0.000089605 3 1 -0.000114836 0.000056472 -0.000000965 4 6 0.000173286 -0.001001677 0.000065096 5 1 0.000110970 -0.000027745 -0.000036997 6 6 0.000161167 0.000784314 0.000177065 7 1 -0.000097235 0.000022192 0.000064712 8 6 -0.000340913 0.000473864 0.000278071 9 1 -0.000186400 0.000044101 -0.000309339 10 1 -0.000010832 0.000019083 -0.000012373 11 6 -0.000037122 0.000427615 -0.000085284 12 1 -0.000401803 0.000122978 0.000127994 13 1 0.000291714 -0.000021604 -0.000161649 14 6 0.000236157 -0.000483653 0.000004670 15 1 0.000124289 0.000052230 0.000141429 16 1 -0.000004446 -0.000141982 -0.000419277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001677 RMS 0.000271136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058460 RMS 0.000163527 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 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 --- -0.11221 0.00274 0.01063 0.01139 0.01649 Eigenvalues --- 0.01813 0.02033 0.02231 0.02447 0.02860 Eigenvalues --- 0.02872 0.03623 0.03709 0.04603 0.04966 Eigenvalues --- 0.05282 0.05836 0.06062 0.06896 0.07853 Eigenvalues --- 0.08072 0.08699 0.09242 0.09757 0.10871 Eigenvalues --- 0.10956 0.12836 0.15371 0.22738 0.25549 Eigenvalues --- 0.33359 0.36492 0.39587 0.40881 0.41269 Eigenvalues --- 0.41500 0.41702 0.42251 0.46426 0.67038 Eigenvalues --- 0.70609 0.79169 Eigenvectors required to have negative eigenvalues: D38 R12 R4 D39 R5 1 -0.23894 -0.22991 -0.22920 -0.22341 -0.22336 R13 A7 A3 A26 A20 1 -0.22068 -0.21609 0.21554 -0.21364 0.21300 RFO step: Lambda0=3.245385395D-06 Lambda=-1.55837574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323516 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07972 0.00016 0.00000 0.00095 0.00095 2.08067 R2 2.07680 -0.00008 0.00000 -0.00007 -0.00007 2.07673 R3 2.61080 0.00005 0.00000 0.00047 0.00047 2.61127 R4 4.54906 -0.00013 0.00000 -0.00127 -0.00127 4.54779 R5 4.47722 0.00015 0.00000 0.00102 0.00102 4.47824 R6 2.08220 0.00004 0.00000 -0.00002 -0.00002 2.08218 R7 2.63971 0.00106 0.00000 0.00109 0.00109 2.64080 R8 2.08218 0.00002 0.00000 -0.00003 -0.00003 2.08215 R9 2.61067 0.00041 0.00000 0.00078 0.00078 2.61145 R10 2.07950 0.00029 0.00000 0.00063 0.00064 2.08013 R11 2.07655 0.00002 0.00000 0.00000 0.00000 2.07655 R12 4.53405 0.00022 0.00000 -0.00187 -0.00187 4.53218 R13 4.47793 0.00019 0.00000 -0.00356 -0.00355 4.47437 R14 5.74996 -0.00004 0.00000 -0.00549 -0.00550 5.74446 R15 2.07843 -0.00013 0.00000 -0.00030 -0.00030 2.07813 R16 2.07916 -0.00001 0.00000 -0.00007 -0.00007 2.07909 R17 2.61339 -0.00028 0.00000 -0.00012 -0.00012 2.61326 R18 2.07949 -0.00014 0.00000 -0.00018 -0.00018 2.07931 R19 2.07866 -0.00021 0.00000 -0.00124 -0.00124 2.07742 A1 2.00344 -0.00007 0.00000 -0.00135 -0.00136 2.00208 A2 2.11660 0.00011 0.00000 0.00069 0.00069 2.11729 A3 2.01029 -0.00015 0.00000 0.00243 0.00243 2.01272 A4 2.09406 -0.00001 0.00000 -0.00035 -0.00034 2.09371 A5 1.47449 0.00013 0.00000 0.00392 0.00392 1.47841 A6 1.57176 -0.00006 0.00000 -0.00358 -0.00358 1.56818 A7 1.11026 0.00012 0.00000 -0.00201 -0.00202 1.10824 A8 2.08823 -0.00001 0.00000 -0.00020 -0.00019 2.08804 A9 2.11528 -0.00003 0.00000 0.00005 0.00005 2.11532 A10 2.06628 0.00003 0.00000 -0.00002 -0.00002 2.06626 A11 2.06654 0.00001 0.00000 -0.00022 -0.00022 2.06632 A12 2.11403 0.00000 0.00000 0.00092 0.00092 2.11495 A13 2.08870 -0.00002 0.00000 -0.00035 -0.00035 2.08834 A14 2.11398 0.00019 0.00000 0.00229 0.00229 2.11627 A15 2.09496 0.00000 0.00000 -0.00045 -0.00046 2.09450 A16 1.56206 -0.00003 0.00000 0.00239 0.00239 1.56444 A17 2.00363 -0.00012 0.00000 -0.00124 -0.00124 2.00239 A18 1.48003 0.00014 0.00000 -0.00156 -0.00156 1.47847 A19 1.10502 0.00016 0.00000 0.00132 0.00131 1.10633 A20 2.05749 -0.00021 0.00000 0.00163 0.00163 2.05912 A21 1.27881 0.00010 0.00000 0.00552 0.00552 1.28433 A22 1.72404 0.00022 0.00000 -0.00141 -0.00141 1.72263 A23 2.01286 -0.00006 0.00000 -0.00156 -0.00156 2.01129 A24 2.09629 -0.00004 0.00000 -0.00103 -0.00103 2.09526 A25 2.09329 0.00005 0.00000 0.00047 0.00046 2.09375 A26 1.07959 0.00024 0.00000 -0.00103 -0.00103 1.07856 A27 1.71740 0.00016 0.00000 0.00388 0.00388 1.72128 A28 1.28881 -0.00004 0.00000 -0.00046 -0.00046 1.28836 A29 2.09331 0.00014 0.00000 0.00053 0.00053 2.09384 A30 2.09499 -0.00002 0.00000 0.00065 0.00066 2.09564 A31 2.01410 -0.00015 0.00000 -0.00260 -0.00260 2.01150 A32 1.08107 0.00015 0.00000 0.00060 0.00059 1.08167 D1 -1.78286 -0.00003 0.00000 -0.00318 -0.00318 -1.78604 D2 1.74988 -0.00011 0.00000 -0.00035 -0.00035 1.74953 D3 -0.11180 0.00001 0.00000 0.00213 0.00214 -0.10966 D4 2.71432 0.00010 0.00000 0.00036 0.00036 2.71468 D5 -0.60526 0.00004 0.00000 -0.00077 -0.00077 -0.60602 D6 -0.01621 0.00002 0.00000 0.00354 0.00354 -0.01267 D7 2.94740 -0.00003 0.00000 0.00241 0.00241 2.94981 D8 -1.47633 -0.00009 0.00000 0.00106 0.00106 -1.47527 D9 1.48729 -0.00015 0.00000 -0.00007 -0.00007 1.48721 D10 0.24665 -0.00002 0.00000 -0.00481 -0.00481 0.24184 D11 2.25093 -0.00005 0.00000 -0.00418 -0.00417 2.24676 D12 -1.93561 -0.00007 0.00000 -0.00435 -0.00434 -1.93996 D13 0.25269 -0.00003 0.00000 -0.00502 -0.00502 0.24767 D14 2.17716 -0.00002 0.00000 -0.00449 -0.00449 2.17267 D15 -2.03361 -0.00002 0.00000 -0.00358 -0.00358 -2.03719 D16 -2.96109 0.00000 0.00000 -0.00188 -0.00188 -2.96297 D17 0.00140 -0.00005 0.00000 0.00032 0.00032 0.00172 D18 0.00470 -0.00006 0.00000 -0.00301 -0.00301 0.00169 D19 2.96719 -0.00011 0.00000 -0.00082 -0.00082 2.96637 D20 0.60332 -0.00007 0.00000 -0.00033 -0.00033 0.60299 D21 -2.95359 0.00011 0.00000 0.00104 0.00104 -2.95254 D22 -1.49277 0.00025 0.00000 0.00066 0.00067 -1.49211 D23 -2.71962 -0.00012 0.00000 0.00191 0.00191 -2.71771 D24 0.00666 0.00006 0.00000 0.00328 0.00328 0.00994 D25 1.46747 0.00021 0.00000 0.00290 0.00290 1.47038 D26 -1.75143 0.00021 0.00000 0.00145 0.00145 -1.74998 D27 1.78515 0.00002 0.00000 0.00002 0.00002 1.78517 D28 1.95162 -0.00007 0.00000 -0.00594 -0.00594 1.94568 D29 -2.23328 -0.00008 0.00000 -0.00657 -0.00657 -2.23984 D30 2.04905 -0.00012 0.00000 -0.00598 -0.00598 2.04307 D31 -2.15990 -0.00002 0.00000 -0.00640 -0.00640 -2.16630 D32 -0.11638 0.00001 0.00000 0.00224 0.00224 -0.11414 D33 -1.57709 0.00000 0.00000 -0.00435 -0.00435 -1.58144 D34 1.98551 0.00009 0.00000 0.00075 0.00075 1.98626 D35 -0.00474 -0.00009 0.00000 0.00295 0.00295 -0.00178 D36 -1.33363 -0.00013 0.00000 0.00131 0.00131 -1.33232 D37 2.24810 -0.00002 0.00000 0.00560 0.00560 2.25370 D38 -2.26565 0.00003 0.00000 0.00270 0.00270 -2.26295 D39 2.68864 -0.00002 0.00000 0.00106 0.00106 2.68970 D40 -0.01281 0.00009 0.00000 0.00535 0.00535 -0.00747 D41 1.31630 0.00015 0.00000 0.00854 0.00855 1.32485 D42 -0.01259 0.00011 0.00000 0.00691 0.00691 -0.00569 D43 -2.71405 0.00022 0.00000 0.01119 0.01119 -2.70285 D44 -1.98394 -0.00008 0.00000 -0.00114 -0.00114 -1.98507 D45 1.57871 -0.00003 0.00000 0.00225 0.00225 1.58095 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.014789 0.001800 NO RMS Displacement 0.003234 0.001200 NO Predicted change in Energy=-6.175509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.434651 -0.241027 0.136072 2 1 0 3.571503 0.043062 -0.485675 3 1 0 4.699177 -1.306897 0.095384 4 6 0 4.824046 0.525848 1.217607 5 1 0 5.388860 0.059727 2.040880 6 6 0 4.705643 1.918137 1.197907 7 1 0 5.183029 2.496014 2.005488 8 6 0 4.192984 2.577029 0.096659 9 1 0 3.392858 2.131525 -0.514073 10 1 0 4.270909 3.670794 0.025207 11 6 0 5.714758 0.576226 -1.344788 12 1 0 6.590446 0.103745 -0.876524 13 1 0 5.212197 -0.027104 -2.115423 14 6 0 5.596961 1.953990 -1.360583 15 1 0 5.005158 2.446047 -2.146942 16 1 0 6.374889 2.578689 -0.898963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101045 0.000000 3 H 1.098958 1.852476 0.000000 4 C 1.381826 2.168667 2.152657 0.000000 5 H 2.151572 3.112322 2.475537 1.101845 0.000000 6 C 2.421347 2.763446 3.408291 1.397454 2.151994 7 H 3.397966 3.849660 4.283076 2.152017 2.445222 8 C 2.828673 2.673264 3.916774 2.421179 3.398076 9 H 2.671520 2.096282 3.728358 2.761379 3.847616 10 H 3.916816 3.729693 4.996574 3.408587 4.283988 11 C 2.121208 2.369785 2.579080 2.713259 3.440310 12 H 2.406588 3.044743 2.551747 2.771953 3.155470 13 H 2.391562 2.313629 2.605518 3.400810 4.160962 14 C 2.899834 2.918833 3.682287 3.046974 3.898909 15 H 3.571834 3.254153 4.382493 3.878164 4.835246 16 H 3.575838 3.802523 4.346782 3.331537 3.995009 6 7 8 9 10 6 C 0.000000 7 H 1.101828 0.000000 8 C 1.381920 2.151831 0.000000 9 H 2.167905 3.112194 1.100759 0.000000 10 H 2.153143 2.476607 1.098863 1.852336 0.000000 11 C 3.047021 3.897777 2.897719 2.915521 3.679394 12 H 3.338827 4.001220 3.579391 3.803661 4.349393 13 H 3.875400 4.832068 3.565615 3.245612 4.375246 14 C 2.709540 3.434467 2.117282 2.367735 2.574150 15 H 3.399473 4.156538 2.389671 2.316182 2.599492 16 H 2.760358 3.140573 2.398327 3.039837 2.544311 11 12 13 14 15 11 C 0.000000 12 H 1.099700 0.000000 13 H 1.100206 1.857838 0.000000 14 C 1.382880 2.155164 2.154660 0.000000 15 H 2.154812 3.100562 2.482003 1.100324 0.000000 16 H 2.155085 2.484415 3.101900 1.099324 1.857743 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 -0.395308 1.412344 0.511328 2 1 0 -0.097275 1.049941 1.507390 3 1 0 -0.292975 2.497038 0.367532 4 6 0 -1.261167 0.689082 -0.286559 5 1 0 -1.854480 1.207871 -1.056558 6 6 0 -1.249146 -0.708320 -0.286584 7 1 0 -1.832120 -1.237248 -1.057558 8 6 0 -0.372095 -1.416233 0.513005 9 1 0 -0.080681 -1.046275 1.507932 10 1 0 -0.251923 -2.499365 0.371995 11 6 0 1.451841 0.701573 -0.251803 12 1 0 1.297801 1.251817 -1.191400 13 1 0 1.990906 1.253873 0.532307 14 6 0 1.460044 -0.681283 -0.252499 15 1 0 2.010109 -1.228052 0.528004 16 1 0 1.305615 -1.232586 -1.190971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762019 3.8581519 2.4538904 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 142.1962910723 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000154 0.000487 Ang= -0.06 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) = 0.111658164827 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000010350 -0.000037319 -0.000141615 2 1 0.000215410 0.000050564 0.000137251 3 1 0.000005394 0.000041374 -0.000043829 4 6 0.000042510 0.000029929 -0.000099619 5 1 0.000041512 -0.000000591 -0.000012972 6 6 -0.000107619 -0.000027948 0.000030798 7 1 -0.000036309 0.000012059 0.000013231 8 6 -0.000050629 -0.000002761 0.000021028 9 1 -0.000056629 -0.000026143 0.000042918 10 1 -0.000002876 0.000039030 0.000031750 11 6 -0.000029488 -0.000111874 -0.000024048 12 1 -0.000222083 0.000039668 0.000206373 13 1 0.000030436 -0.000015123 -0.000050651 14 6 -0.000123673 0.000000428 -0.000101241 15 1 -0.000038841 -0.000021211 0.000039771 16 1 0.000343236 0.000029918 -0.000049145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343236 RMS 0.000090731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174542 RMS 0.000042670 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 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 --- -0.11228 0.00174 0.01077 0.01182 0.01611 Eigenvalues --- 0.01807 0.01998 0.02224 0.02508 0.02861 Eigenvalues --- 0.02898 0.03424 0.03738 0.04539 0.05020 Eigenvalues --- 0.05311 0.05767 0.06061 0.06865 0.07896 Eigenvalues --- 0.08056 0.08769 0.09206 0.09630 0.10875 Eigenvalues --- 0.10955 0.12818 0.15369 0.22757 0.25603 Eigenvalues --- 0.33340 0.36485 0.39600 0.40880 0.41272 Eigenvalues --- 0.41501 0.41691 0.42249 0.46453 0.67044 Eigenvalues --- 0.70618 0.79158 Eigenvectors required to have negative eigenvalues: D38 R4 R12 R5 D39 1 0.23602 0.23177 0.22531 0.22512 0.22165 R13 A3 A7 A26 D43 1 0.21977 -0.21618 0.21553 0.21287 -0.21203 RFO step: Lambda0=8.611481424D-09 Lambda=-4.25501089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401361 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08067 -0.00017 0.00000 -0.00052 -0.00052 2.08015 R2 2.07673 -0.00004 0.00000 -0.00009 -0.00009 2.07664 R3 2.61127 -0.00003 0.00000 0.00003 0.00003 2.61131 R4 4.54779 -0.00016 0.00000 -0.00044 -0.00043 4.54736 R5 4.47824 -0.00010 0.00000 0.00282 0.00282 4.48106 R6 2.08218 0.00001 0.00000 0.00005 0.00005 2.08224 R7 2.64080 -0.00001 0.00000 -0.00036 -0.00036 2.64045 R8 2.08215 0.00000 0.00000 0.00007 0.00007 2.08222 R9 2.61145 -0.00004 0.00000 -0.00021 -0.00021 2.61124 R10 2.08013 -0.00001 0.00000 -0.00065 -0.00065 2.07949 R11 2.07655 0.00004 0.00000 0.00003 0.00003 2.07658 R12 4.53218 0.00014 0.00000 -0.00001 -0.00001 4.53217 R13 4.47437 -0.00002 0.00000 -0.00298 -0.00298 4.47139 R14 5.74446 0.00010 0.00000 -0.00445 -0.00445 5.74000 R15 2.07813 -0.00005 0.00000 0.00016 0.00016 2.07829 R16 2.07909 0.00003 0.00000 -0.00001 -0.00001 2.07908 R17 2.61326 0.00002 0.00000 0.00000 0.00000 2.61326 R18 2.07931 -0.00002 0.00000 -0.00008 -0.00008 2.07923 R19 2.07742 0.00012 0.00000 0.00064 0.00065 2.07807 A1 2.00208 0.00001 0.00000 0.00127 0.00127 2.00335 A2 2.11729 -0.00003 0.00000 -0.00196 -0.00195 2.11533 A3 2.01272 0.00005 0.00000 0.00322 0.00321 2.01593 A4 2.09371 0.00003 0.00000 0.00071 0.00071 2.09442 A5 1.47841 -0.00003 0.00000 0.00187 0.00187 1.48029 A6 1.56818 -0.00002 0.00000 -0.00448 -0.00448 1.56370 A7 1.10824 -0.00001 0.00000 -0.00164 -0.00165 1.10660 A8 2.08804 -0.00002 0.00000 -0.00005 -0.00005 2.08799 A9 2.11532 0.00004 0.00000 -0.00012 -0.00013 2.11519 A10 2.06626 -0.00002 0.00000 0.00009 0.00009 2.06635 A11 2.06632 0.00001 0.00000 -0.00004 -0.00004 2.06628 A12 2.11495 0.00000 0.00000 0.00050 0.00049 2.11544 A13 2.08834 -0.00002 0.00000 -0.00045 -0.00045 2.08789 A14 2.11627 -0.00003 0.00000 0.00020 0.00020 2.11647 A15 2.09450 -0.00001 0.00000 -0.00043 -0.00043 2.09407 A16 1.56444 0.00000 0.00000 0.00452 0.00452 1.56896 A17 2.00239 0.00003 0.00000 0.00003 0.00003 2.00242 A18 1.47847 0.00003 0.00000 -0.00175 -0.00174 1.47673 A19 1.10633 0.00003 0.00000 0.00191 0.00190 1.10823 A20 2.05912 -0.00004 0.00000 0.00085 0.00084 2.05996 A21 1.28433 0.00002 0.00000 0.00306 0.00306 1.28739 A22 1.72263 0.00001 0.00000 -0.00381 -0.00381 1.71882 A23 2.01129 0.00002 0.00000 0.00069 0.00069 2.01198 A24 2.09526 -0.00001 0.00000 -0.00073 -0.00072 2.09454 A25 2.09375 -0.00001 0.00000 0.00046 0.00046 2.09421 A26 1.07856 0.00001 0.00000 -0.00025 -0.00027 1.07829 A27 1.72128 0.00000 0.00000 0.00357 0.00356 1.72484 A28 1.28836 0.00000 0.00000 -0.00308 -0.00308 1.28528 A29 2.09384 0.00001 0.00000 -0.00045 -0.00045 2.09339 A30 2.09564 -0.00005 0.00000 -0.00027 -0.00027 2.09538 A31 2.01150 0.00004 0.00000 0.00087 0.00087 2.01237 A32 1.08167 -0.00003 0.00000 0.00065 0.00064 1.08230 D1 -1.78604 0.00002 0.00000 0.00007 0.00007 -1.78597 D2 1.74953 0.00001 0.00000 -0.00020 -0.00021 1.74932 D3 -0.10966 0.00002 0.00000 0.00467 0.00468 -0.10498 D4 2.71468 -0.00001 0.00000 0.00124 0.00124 2.71592 D5 -0.60602 0.00001 0.00000 0.00067 0.00066 -0.60536 D6 -0.01267 -0.00001 0.00000 0.00087 0.00087 -0.01180 D7 2.94981 0.00000 0.00000 0.00030 0.00029 2.95011 D8 -1.47527 0.00003 0.00000 0.00136 0.00135 -1.47391 D9 1.48721 0.00004 0.00000 0.00078 0.00078 1.48799 D10 0.24184 -0.00004 0.00000 -0.01049 -0.01050 0.23134 D11 2.24676 -0.00004 0.00000 -0.00781 -0.00780 2.23896 D12 -1.93996 -0.00001 0.00000 -0.00671 -0.00671 -1.94667 D13 0.24767 -0.00005 0.00000 -0.01104 -0.01104 0.23664 D14 2.17267 -0.00002 0.00000 -0.00895 -0.00895 2.16373 D15 -2.03719 -0.00003 0.00000 -0.00747 -0.00747 -2.04466 D16 -2.96297 -0.00003 0.00000 -0.00098 -0.00097 -2.96394 D17 0.00172 -0.00005 0.00000 -0.00101 -0.00101 0.00071 D18 0.00169 -0.00002 0.00000 -0.00155 -0.00155 0.00013 D19 2.96637 -0.00004 0.00000 -0.00159 -0.00159 2.96477 D20 0.60299 0.00003 0.00000 0.00120 0.00120 0.60419 D21 -2.95254 0.00002 0.00000 0.00062 0.00063 -2.95192 D22 -1.49211 0.00006 0.00000 0.00126 0.00126 -1.49084 D23 -2.71771 0.00000 0.00000 0.00120 0.00120 -2.71651 D24 0.00994 -0.00001 0.00000 0.00063 0.00063 0.01057 D25 1.47038 0.00003 0.00000 0.00126 0.00127 1.47164 D26 -1.74998 0.00001 0.00000 -0.00057 -0.00056 -1.75054 D27 1.78517 0.00003 0.00000 0.00009 0.00009 1.78526 D28 1.94568 0.00000 0.00000 -0.00596 -0.00597 1.93971 D29 -2.23984 -0.00001 0.00000 -0.00679 -0.00679 -2.24664 D30 2.04307 -0.00002 0.00000 -0.00659 -0.00659 2.03648 D31 -2.16630 0.00000 0.00000 -0.00799 -0.00799 -2.17429 D32 -0.11414 0.00003 0.00000 0.00510 0.00510 -0.10904 D33 -1.58144 0.00001 0.00000 0.00071 0.00071 -1.58073 D34 1.98626 0.00000 0.00000 -0.00046 -0.00047 1.98579 D35 -0.00178 0.00000 0.00000 0.00441 0.00441 0.00263 D36 -1.33232 0.00000 0.00000 0.00599 0.00599 -1.32633 D37 2.25370 -0.00001 0.00000 0.00539 0.00538 2.25908 D38 -2.26295 0.00005 0.00000 0.00710 0.00710 -2.25585 D39 2.68970 0.00005 0.00000 0.00868 0.00868 2.69838 D40 -0.00747 0.00004 0.00000 0.00807 0.00807 0.00061 D41 1.32485 0.00003 0.00000 0.00584 0.00583 1.33068 D42 -0.00569 0.00004 0.00000 0.00741 0.00741 0.00173 D43 -2.70285 0.00003 0.00000 0.00681 0.00680 -2.69605 D44 -1.98507 0.00001 0.00000 0.00013 0.00014 -1.98494 D45 1.58095 0.00001 0.00000 -0.00014 -0.00014 1.58081 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014277 0.001800 NO RMS Displacement 0.004014 0.001200 NO Predicted change in Energy=-2.124342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.433210 -0.240523 0.134441 2 1 0 3.570352 0.046853 -0.485707 3 1 0 4.696401 -1.306604 0.091888 4 6 0 4.823435 0.524850 1.216762 5 1 0 5.388663 0.057463 2.039068 6 6 0 4.705901 1.917042 1.198543 7 1 0 5.183111 2.493705 2.007142 8 6 0 4.194567 2.578019 0.098071 9 1 0 3.393985 2.134916 -0.513194 10 1 0 4.274152 3.671804 0.028537 11 6 0 5.717019 0.575981 -1.342907 12 1 0 6.592377 0.108380 -0.868968 13 1 0 5.219315 -0.031640 -2.113319 14 6 0 5.594756 1.953298 -1.363095 15 1 0 4.998239 2.440227 -2.149027 16 1 0 6.372586 2.582037 -0.906002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100768 0.000000 3 H 1.098913 1.852957 0.000000 4 C 1.381843 2.167278 2.153068 0.000000 5 H 2.151579 3.111407 2.476170 1.101872 0.000000 6 C 2.421108 2.761119 3.408324 1.397264 2.151902 7 H 3.397847 3.847385 4.283390 2.151850 2.445107 8 C 2.828861 2.671561 3.916909 2.421249 3.398020 9 H 2.672477 2.095679 3.729139 2.761954 3.848194 10 H 3.916991 3.728277 4.996685 3.408359 4.283437 11 C 2.120708 2.371275 2.577679 2.711644 3.437214 12 H 2.406360 3.046852 2.553458 2.766383 3.147729 13 H 2.390401 2.318266 2.600367 3.399388 4.156794 14 C 2.899078 2.915913 3.681165 3.048124 3.900177 15 H 3.566497 3.245571 4.376248 3.876565 4.834267 16 H 3.579182 3.802146 4.350507 3.337366 4.001877 6 7 8 9 10 6 C 0.000000 7 H 1.101862 0.000000 8 C 1.381807 2.151483 0.000000 9 H 2.167634 3.111558 1.100417 0.000000 10 H 2.152792 2.475682 1.098879 1.852077 0.000000 11 C 3.046272 3.896864 2.898695 2.918080 3.680603 12 H 3.332365 3.993472 3.575441 3.803043 4.344844 13 H 3.876775 4.832895 3.570809 3.253643 4.381367 14 C 2.711709 3.438021 2.117974 2.366160 2.575635 15 H 3.400795 4.160622 2.390465 2.311448 2.604393 16 H 2.765713 3.147866 2.398322 3.037479 2.542514 11 12 13 14 15 11 C 0.000000 12 H 1.099783 0.000000 13 H 1.100203 1.858309 0.000000 14 C 1.382880 2.154793 2.154941 0.000000 15 H 2.154503 3.101183 2.481990 1.100283 0.000000 16 H 2.155206 2.483678 3.101444 1.099666 1.858507 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 -0.391858 1.412235 0.513125 2 1 0 -0.095853 1.046047 1.508101 3 1 0 -0.286290 2.496826 0.371254 4 6 0 -1.259455 0.692106 -0.285736 5 1 0 -1.850783 1.213255 -1.055708 6 6 0 -1.251026 -0.705131 -0.287094 7 1 0 -1.835948 -1.231806 -1.058185 8 6 0 -0.375512 -1.416577 0.510848 9 1 0 -0.083087 -1.049592 1.506200 10 1 0 -0.258501 -2.499780 0.367615 11 6 0 1.451999 0.699278 -0.254524 12 1 0 1.293651 1.244965 -1.196158 13 1 0 1.993354 1.255302 0.525359 14 6 0 1.460337 -0.683568 -0.249527 15 1 0 2.007265 -1.226628 0.535696 16 1 0 1.309286 -1.238647 -1.186723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765639 3.8579828 2.4537015 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 142.1981144501 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000015 0.000936 Ang= -0.11 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) = 0.111656882471 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000073946 0.000037190 0.000007559 2 1 0.000095423 -0.000030500 -0.000104716 3 1 -0.000031129 0.000041665 -0.000019577 4 6 0.000135561 -0.000236668 -0.000025554 5 1 0.000003478 0.000008361 0.000005308 6 6 -0.000000308 0.000189235 0.000115694 7 1 -0.000005782 -0.000001006 0.000016727 8 6 -0.000039610 0.000112293 0.000097141 9 1 -0.000251035 -0.000114896 -0.000063967 10 1 0.000015433 0.000037766 -0.000014246 11 6 -0.000022688 -0.000057305 0.000063880 12 1 -0.000193753 0.000016766 0.000046944 13 1 0.000004647 -0.000010795 0.000000212 14 6 0.000062031 0.000030442 -0.000015215 15 1 0.000064313 0.000042872 -0.000006727 16 1 0.000089473 -0.000065420 -0.000103462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251035 RMS 0.000084596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211361 RMS 0.000044766 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 28 29 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 --- -0.11227 0.00288 0.01074 0.01203 0.01474 Eigenvalues --- 0.01795 0.01952 0.02213 0.02526 0.02844 Eigenvalues --- 0.02873 0.03101 0.03731 0.04462 0.05018 Eigenvalues --- 0.05325 0.05525 0.06063 0.06764 0.07901 Eigenvalues --- 0.08014 0.08740 0.09095 0.09592 0.10873 Eigenvalues --- 0.10950 0.12824 0.15368 0.22762 0.25604 Eigenvalues --- 0.33245 0.36410 0.39612 0.40870 0.41274 Eigenvalues --- 0.41499 0.41659 0.42223 0.46478 0.67042 Eigenvalues --- 0.70619 0.79145 Eigenvectors required to have negative eigenvalues: D38 R4 R12 R5 D39 1 0.23769 0.22870 0.22750 0.22695 0.22561 R13 A3 A7 A26 A20 1 0.21804 -0.21402 0.21400 0.21337 -0.21268 RFO step: Lambda0=1.913748730D-08 Lambda=-2.17993729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144557 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08015 0.00002 0.00000 0.00029 0.00029 2.08044 R2 2.07664 -0.00005 0.00000 0.00000 0.00000 2.07664 R3 2.61131 0.00003 0.00000 0.00012 0.00012 2.61143 R4 4.54736 -0.00014 0.00000 -0.00340 -0.00340 4.54397 R5 4.48106 -0.00009 0.00000 -0.00155 -0.00155 4.47951 R6 2.08224 0.00000 0.00000 -0.00003 -0.00003 2.08220 R7 2.64045 0.00021 0.00000 0.00050 0.00050 2.64095 R8 2.08222 0.00001 0.00000 -0.00003 -0.00003 2.08219 R9 2.61124 0.00010 0.00000 -0.00007 -0.00007 2.61117 R10 2.07949 0.00017 0.00000 0.00041 0.00041 2.07990 R11 2.07658 0.00004 0.00000 0.00002 0.00002 2.07660 R12 4.53217 0.00006 0.00000 0.00285 0.00285 4.53503 R13 4.47139 0.00010 0.00000 0.00131 0.00131 4.47271 R14 5.74000 0.00008 0.00000 0.00352 0.00352 5.74353 R15 2.07829 -0.00007 0.00000 -0.00002 -0.00002 2.07827 R16 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R17 2.61326 0.00002 0.00000 0.00011 0.00011 2.61337 R18 2.07923 -0.00001 0.00000 -0.00006 -0.00006 2.07918 R19 2.07807 -0.00008 0.00000 -0.00043 -0.00043 2.07764 A1 2.00335 -0.00004 0.00000 -0.00110 -0.00110 2.00225 A2 2.11533 0.00007 0.00000 0.00134 0.00134 2.11667 A3 2.01593 -0.00002 0.00000 -0.00040 -0.00040 2.01553 A4 2.09442 -0.00002 0.00000 -0.00027 -0.00027 2.09416 A5 1.48029 0.00001 0.00000 -0.00064 -0.00065 1.47964 A6 1.56370 -0.00002 0.00000 0.00087 0.00087 1.56457 A7 1.10660 0.00001 0.00000 0.00017 0.00017 1.10676 A8 2.08799 0.00001 0.00000 0.00005 0.00005 2.08804 A9 2.11519 0.00000 0.00000 0.00004 0.00004 2.11523 A10 2.06635 -0.00001 0.00000 -0.00005 -0.00005 2.06630 A11 2.06628 0.00002 0.00000 0.00006 0.00006 2.06634 A12 2.11544 -0.00005 0.00000 -0.00038 -0.00038 2.11507 A13 2.08789 0.00004 0.00000 0.00034 0.00034 2.08824 A14 2.11647 0.00002 0.00000 -0.00033 -0.00033 2.11614 A15 2.09407 -0.00001 0.00000 0.00024 0.00024 2.09431 A16 1.56896 -0.00001 0.00000 -0.00163 -0.00163 1.56733 A17 2.00242 0.00001 0.00000 0.00040 0.00040 2.00281 A18 1.47673 0.00003 0.00000 0.00071 0.00071 1.47744 A19 1.10823 0.00001 0.00000 -0.00041 -0.00041 1.10782 A20 2.05996 -0.00002 0.00000 -0.00148 -0.00149 2.05848 A21 1.28739 -0.00001 0.00000 -0.00022 -0.00022 1.28717 A22 1.71882 0.00003 0.00000 0.00198 0.00198 1.72080 A23 2.01198 -0.00001 0.00000 -0.00042 -0.00042 2.01156 A24 2.09454 0.00000 0.00000 0.00025 0.00025 2.09479 A25 2.09421 0.00001 0.00000 -0.00009 -0.00009 2.09413 A26 1.07829 0.00003 0.00000 0.00097 0.00096 1.07926 A27 1.72484 -0.00002 0.00000 -0.00200 -0.00200 1.72284 A28 1.28528 0.00003 0.00000 0.00134 0.00134 1.28662 A29 2.09339 0.00004 0.00000 0.00053 0.00053 2.09392 A30 2.09538 -0.00001 0.00000 -0.00018 -0.00018 2.09520 A31 2.01237 -0.00003 0.00000 -0.00068 -0.00068 2.01169 A32 1.08230 0.00003 0.00000 -0.00107 -0.00107 1.08123 D1 -1.78597 0.00002 0.00000 -0.00021 -0.00021 -1.78618 D2 1.74932 0.00000 0.00000 -0.00002 -0.00002 1.74930 D3 -0.10498 -0.00001 0.00000 -0.00179 -0.00179 -0.10677 D4 2.71592 0.00002 0.00000 -0.00009 -0.00009 2.71583 D5 -0.60536 0.00003 0.00000 0.00014 0.00014 -0.60522 D6 -0.01180 0.00000 0.00000 0.00026 0.00026 -0.01154 D7 2.95011 0.00002 0.00000 0.00050 0.00049 2.95060 D8 -1.47391 0.00000 0.00000 0.00048 0.00048 -1.47343 D9 1.48799 0.00002 0.00000 0.00072 0.00072 1.48871 D10 0.23134 0.00001 0.00000 0.00381 0.00381 0.23515 D11 2.23896 -0.00003 0.00000 0.00223 0.00223 2.24118 D12 -1.94667 -0.00005 0.00000 0.00190 0.00190 -1.94477 D13 0.23664 0.00001 0.00000 0.00377 0.00377 0.24040 D14 2.16373 0.00000 0.00000 0.00336 0.00336 2.16709 D15 -2.04466 0.00000 0.00000 0.00278 0.00278 -2.04188 D16 -2.96394 0.00000 0.00000 -0.00052 -0.00052 -2.96445 D17 0.00071 -0.00002 0.00000 -0.00028 -0.00028 0.00042 D18 0.00013 0.00001 0.00000 -0.00028 -0.00028 -0.00014 D19 2.96477 0.00000 0.00000 -0.00004 -0.00004 2.96473 D20 0.60419 -0.00002 0.00000 -0.00063 -0.00063 0.60356 D21 -2.95192 0.00003 0.00000 0.00032 0.00032 -2.95159 D22 -1.49084 0.00006 0.00000 0.00018 0.00018 -1.49066 D23 -2.71651 -0.00003 0.00000 -0.00043 -0.00043 -2.71694 D24 0.01057 0.00002 0.00000 0.00053 0.00053 0.01110 D25 1.47164 0.00005 0.00000 0.00039 0.00039 1.47203 D26 -1.75054 0.00003 0.00000 0.00053 0.00053 -1.75001 D27 1.78526 -0.00001 0.00000 -0.00036 -0.00036 1.78490 D28 1.93971 0.00002 0.00000 0.00220 0.00220 1.94191 D29 -2.24664 0.00001 0.00000 0.00258 0.00258 -2.24406 D30 2.03648 0.00000 0.00000 0.00259 0.00259 2.03907 D31 -2.17429 0.00005 0.00000 0.00366 0.00366 -2.17063 D32 -0.10904 -0.00001 0.00000 -0.00176 -0.00176 -0.11080 D33 -1.58073 0.00002 0.00000 -0.00067 -0.00067 -1.58140 D34 1.98579 0.00002 0.00000 -0.00002 -0.00002 1.98577 D35 0.00263 0.00001 0.00000 -0.00121 -0.00121 0.00141 D36 -1.32633 -0.00001 0.00000 -0.00166 -0.00166 -1.32799 D37 2.25908 0.00002 0.00000 -0.00066 -0.00066 2.25842 D38 -2.25585 0.00000 0.00000 -0.00112 -0.00112 -2.25697 D39 2.69838 -0.00002 0.00000 -0.00157 -0.00157 2.69681 D40 0.00061 0.00002 0.00000 -0.00056 -0.00056 0.00004 D41 1.33068 0.00001 0.00000 -0.00036 -0.00036 1.33032 D42 0.00173 -0.00001 0.00000 -0.00081 -0.00081 0.00091 D43 -2.69605 0.00003 0.00000 0.00019 0.00019 -2.69586 D44 -1.98494 0.00002 0.00000 -0.00012 -0.00012 -1.98505 D45 1.58081 0.00003 0.00000 0.00055 0.00055 1.58137 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005043 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-1.080279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.433649 -0.240554 0.134789 2 1 0 3.570462 0.045173 -0.485930 3 1 0 4.697127 -1.306582 0.092758 4 6 0 4.824092 0.525257 1.216804 5 1 0 5.389839 0.058327 2.038990 6 6 0 4.705794 1.917649 1.198449 7 1 0 5.182711 2.494699 2.006926 8 6 0 4.193744 2.577750 0.097831 9 1 0 3.393551 2.133184 -0.513273 10 1 0 4.272724 3.671531 0.027390 11 6 0 5.715764 0.576065 -1.343194 12 1 0 6.590467 0.106505 -0.870005 13 1 0 5.217407 -0.030059 -2.114370 14 6 0 5.595600 1.953639 -1.362243 15 1 0 5.000907 2.442708 -2.148188 16 1 0 6.374230 2.580514 -0.904501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100919 0.000000 3 H 1.098910 1.852429 0.000000 4 C 1.381907 2.168264 2.152960 0.000000 5 H 2.151652 3.112157 2.476014 1.101855 0.000000 6 C 2.421420 2.762658 3.408562 1.397528 2.152093 7 H 3.398176 3.848877 4.283640 2.152116 2.445372 8 C 2.828737 2.672677 3.916817 2.421190 3.397975 9 H 2.671407 2.095671 3.728079 2.761348 3.847628 10 H 3.916865 3.729228 4.996599 3.408482 4.283658 11 C 2.120170 2.370457 2.577584 2.711319 3.437070 12 H 2.404563 3.044947 2.551169 2.765900 3.147392 13 H 2.391088 2.317305 2.602234 3.399969 4.157877 14 C 2.899262 2.917422 3.681485 3.047455 3.899094 15 H 3.568426 3.249223 4.378505 3.876990 4.834149 16 H 3.578324 3.803192 4.349336 3.335707 3.999324 6 7 8 9 10 6 C 0.000000 7 H 1.101849 0.000000 8 C 1.381770 2.151649 0.000000 9 H 2.167586 3.111782 1.100635 0.000000 10 H 2.152912 2.476201 1.098889 1.852504 0.000000 11 C 3.046283 3.897256 2.898247 2.916515 3.680051 12 H 3.333277 3.995245 3.576036 3.801967 4.345878 13 H 3.876865 4.833289 3.569647 3.251089 4.379649 14 C 2.711124 3.437226 2.118143 2.366855 2.575312 15 H 3.400406 4.159414 2.390470 2.313513 2.602574 16 H 2.765045 3.146981 2.399833 3.039344 2.544615 11 12 13 14 15 11 C 0.000000 12 H 1.099773 0.000000 13 H 1.100208 1.858060 0.000000 14 C 1.382937 2.154986 2.154944 0.000000 15 H 2.154853 3.101338 2.482457 1.100253 0.000000 16 H 2.154959 2.483681 3.101147 1.099438 1.857892 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 -0.391187 1.412648 0.512607 2 1 0 -0.094880 1.047945 1.508205 3 1 0 -0.285466 2.497157 0.370245 4 6 0 -1.258865 0.692524 -0.286281 5 1 0 -1.849703 1.213545 -1.056691 6 6 0 -1.251284 -0.704984 -0.286856 7 1 0 -1.836532 -1.231791 -1.057590 8 6 0 -0.376179 -1.416049 0.511809 9 1 0 -0.083515 -1.047694 1.506826 10 1 0 -0.259096 -2.499372 0.369471 11 6 0 1.452248 0.698453 -0.253418 12 1 0 1.294523 1.246083 -1.194016 13 1 0 1.994499 1.252664 0.527140 14 6 0 1.459522 -0.684462 -0.250758 15 1 0 2.006931 -1.229756 0.532540 16 1 0 1.307710 -1.237557 -1.188736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760800 3.8586055 2.4540390 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 142.1984537347 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000024 0.000252 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) = 0.111655541164 A.U. after 11 cycles NFock= 10 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 0.000025598 0.000049510 -0.000045555 2 1 0.000150129 0.000040772 0.000047049 3 1 0.000010804 0.000015733 -0.000009260 4 6 0.000004700 0.000047228 -0.000080100 5 1 -0.000000953 0.000006248 -0.000001782 6 6 0.000020164 -0.000159844 0.000141259 7 1 -0.000004871 -0.000007006 -0.000000063 8 6 -0.000025752 0.000076238 -0.000067701 9 1 -0.000140879 -0.000021219 -0.000004428 10 1 -0.000020942 0.000015255 0.000002852 11 6 0.000012815 -0.000080830 0.000021752 12 1 -0.000137292 0.000053827 0.000036603 13 1 -0.000028690 -0.000005682 0.000010421 14 6 -0.000043136 -0.000050211 -0.000053088 15 1 0.000007065 -0.000004190 -0.000022174 16 1 0.000171240 0.000024171 0.000024213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171240 RMS 0.000062628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125852 RMS 0.000030737 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 28 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 --- -0.11296 0.00080 0.01094 0.01151 0.01438 Eigenvalues --- 0.01782 0.01931 0.02203 0.02611 0.02777 Eigenvalues --- 0.02888 0.02958 0.03745 0.04435 0.05073 Eigenvalues --- 0.05304 0.05421 0.06061 0.06705 0.07883 Eigenvalues --- 0.07959 0.08717 0.08982 0.09584 0.10877 Eigenvalues --- 0.10949 0.12821 0.15367 0.22788 0.25663 Eigenvalues --- 0.33152 0.36350 0.39635 0.40866 0.41276 Eigenvalues --- 0.41497 0.41651 0.42201 0.46589 0.67021 Eigenvalues --- 0.70607 0.79156 Eigenvectors required to have negative eigenvalues: R4 D38 R5 D39 R12 1 0.23867 0.23780 0.23227 0.22782 0.21686 R13 D43 A3 A7 A26 1 0.21281 -0.21277 -0.21222 0.21216 0.20957 RFO step: Lambda0=2.415217260D-08 Lambda=-3.55208665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00772462 RMS(Int)= 0.00004482 Iteration 2 RMS(Cart)= 0.00005648 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08044 -0.00008 0.00000 -0.00081 -0.00081 2.07962 R2 2.07664 -0.00001 0.00000 0.00008 0.00008 2.07672 R3 2.61143 -0.00006 0.00000 -0.00067 -0.00066 2.61076 R4 4.54397 -0.00010 0.00000 -0.00970 -0.00970 4.53427 R5 4.47951 -0.00009 0.00000 -0.00404 -0.00405 4.47547 R6 2.08220 0.00000 0.00000 0.00003 0.00003 2.08224 R7 2.64095 -0.00010 0.00000 -0.00096 -0.00095 2.64000 R8 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R9 2.61117 0.00013 0.00000 0.00066 0.00067 2.61184 R10 2.07990 0.00004 0.00000 0.00013 0.00013 2.08003 R11 2.07660 0.00001 0.00000 -0.00021 -0.00021 2.07638 R12 4.53503 0.00005 0.00000 0.01003 0.01005 4.54507 R13 4.47271 0.00003 0.00000 0.00595 0.00594 4.47865 R14 5.74353 0.00008 0.00000 0.01306 0.01305 5.75658 R15 2.07827 -0.00007 0.00000 -0.00071 -0.00071 2.07756 R16 2.07909 0.00001 0.00000 0.00001 0.00001 2.07910 R17 2.61337 -0.00002 0.00000 -0.00061 -0.00061 2.61276 R18 2.07918 0.00001 0.00000 0.00006 0.00006 2.07924 R19 2.07764 0.00007 0.00000 0.00127 0.00128 2.07892 A1 2.00225 0.00001 0.00000 0.00198 0.00196 2.00421 A2 2.11667 0.00000 0.00000 -0.00230 -0.00229 2.11438 A3 2.01553 0.00000 0.00000 -0.00218 -0.00219 2.01334 A4 2.09416 -0.00001 0.00000 -0.00013 -0.00012 2.09404 A5 1.47964 -0.00001 0.00000 -0.00638 -0.00637 1.47327 A6 1.56457 0.00001 0.00000 0.00910 0.00909 1.57366 A7 1.10676 0.00000 0.00000 0.00159 0.00156 1.10832 A8 2.08804 -0.00001 0.00000 0.00005 0.00005 2.08809 A9 2.11523 0.00002 0.00000 0.00005 0.00003 2.11526 A10 2.06630 -0.00002 0.00000 -0.00019 -0.00018 2.06612 A11 2.06634 0.00000 0.00000 -0.00019 -0.00018 2.06616 A12 2.11507 -0.00002 0.00000 0.00060 0.00058 2.11565 A13 2.08824 0.00001 0.00000 -0.00038 -0.00037 2.08786 A14 2.11614 -0.00002 0.00000 0.00081 0.00081 2.11695 A15 2.09431 0.00002 0.00000 0.00054 0.00055 2.09486 A16 1.56733 -0.00001 0.00000 -0.00879 -0.00880 1.55852 A17 2.00281 0.00000 0.00000 -0.00121 -0.00122 2.00159 A18 1.47744 0.00002 0.00000 0.00694 0.00695 1.48439 A19 1.10782 0.00000 0.00000 -0.00106 -0.00110 1.10673 A20 2.05848 0.00000 0.00000 -0.00604 -0.00603 2.05245 A21 1.28717 0.00000 0.00000 -0.00219 -0.00218 1.28500 A22 1.72080 -0.00001 0.00000 0.00610 0.00606 1.72686 A23 2.01156 0.00001 0.00000 0.00002 0.00001 2.01158 A24 2.09479 0.00000 0.00000 0.00081 0.00082 2.09561 A25 2.09413 -0.00001 0.00000 -0.00031 -0.00031 2.09382 A26 1.07926 0.00000 0.00000 0.00401 0.00397 1.08323 A27 1.72284 0.00000 0.00000 -0.00606 -0.00610 1.71675 A28 1.28662 0.00000 0.00000 0.00200 0.00202 1.28864 A29 2.09392 0.00000 0.00000 0.00043 0.00043 2.09434 A30 2.09520 -0.00002 0.00000 -0.00130 -0.00129 2.09391 A31 2.01169 0.00002 0.00000 0.00121 0.00120 2.01289 A32 1.08123 -0.00001 0.00000 -0.00281 -0.00285 1.07838 D1 -1.78618 0.00002 0.00000 0.00177 0.00175 -1.78442 D2 1.74930 0.00003 0.00000 0.00295 0.00292 1.75222 D3 -0.10677 0.00001 0.00000 -0.00611 -0.00611 -0.11288 D4 2.71583 -0.00001 0.00000 -0.00133 -0.00132 2.71451 D5 -0.60522 0.00000 0.00000 -0.00193 -0.00194 -0.60715 D6 -0.01154 0.00000 0.00000 -0.00052 -0.00052 -0.01206 D7 2.95060 0.00001 0.00000 -0.00111 -0.00113 2.94946 D8 -1.47343 0.00001 0.00000 0.00157 0.00156 -1.47187 D9 1.48871 0.00002 0.00000 0.00097 0.00094 1.48965 D10 0.23515 -0.00002 0.00000 0.01319 0.01320 0.24835 D11 2.24118 -0.00002 0.00000 0.01205 0.01207 2.25326 D12 -1.94477 -0.00003 0.00000 0.01130 0.01131 -1.93346 D13 0.24040 -0.00002 0.00000 0.01300 0.01298 0.25338 D14 2.16709 -0.00001 0.00000 0.01271 0.01271 2.17980 D15 -2.04188 -0.00002 0.00000 0.01084 0.01085 -2.03103 D16 -2.96445 -0.00001 0.00000 -0.00083 -0.00081 -2.96527 D17 0.00042 -0.00002 0.00000 -0.00068 -0.00067 -0.00025 D18 -0.00014 0.00000 0.00000 -0.00140 -0.00140 -0.00154 D19 2.96473 -0.00001 0.00000 -0.00124 -0.00126 2.96347 D20 0.60356 0.00001 0.00000 -0.00139 -0.00138 0.60218 D21 -2.95159 0.00000 0.00000 -0.00128 -0.00125 -2.95285 D22 -1.49066 0.00002 0.00000 0.00160 0.00163 -1.48903 D23 -2.71694 0.00000 0.00000 -0.00121 -0.00121 -2.71815 D24 0.01110 -0.00001 0.00000 -0.00110 -0.00109 0.01001 D25 1.47203 0.00001 0.00000 0.00178 0.00179 1.47382 D26 -1.75001 0.00002 0.00000 0.00264 0.00267 -1.74735 D27 1.78490 0.00002 0.00000 0.00218 0.00219 1.78709 D28 1.94191 -0.00001 0.00000 0.01155 0.01155 1.95346 D29 -2.24406 0.00000 0.00000 0.01266 0.01264 -2.23142 D30 2.03907 -0.00001 0.00000 0.01122 0.01121 2.05028 D31 -2.17063 -0.00001 0.00000 0.01320 0.01320 -2.15743 D32 -0.11080 0.00001 0.00000 -0.00594 -0.00593 -0.11673 D33 -1.58140 0.00000 0.00000 -0.00077 -0.00078 -1.58218 D34 1.98577 0.00000 0.00000 -0.00195 -0.00199 1.98378 D35 0.00141 -0.00001 0.00000 -0.01143 -0.01142 -0.01001 D36 -1.32799 -0.00002 0.00000 -0.01037 -0.01036 -1.33835 D37 2.25842 -0.00002 0.00000 -0.01152 -0.01153 2.24689 D38 -2.25697 0.00000 0.00000 -0.00922 -0.00921 -2.26618 D39 2.69681 0.00000 0.00000 -0.00817 -0.00815 2.68867 D40 0.00004 -0.00001 0.00000 -0.00932 -0.00932 -0.00928 D41 1.33032 -0.00001 0.00000 -0.01056 -0.01057 1.31975 D42 0.00091 -0.00001 0.00000 -0.00951 -0.00951 -0.00859 D43 -2.69586 -0.00002 0.00000 -0.01066 -0.01068 -2.70654 D44 -1.98505 0.00001 0.00000 -0.00107 -0.00103 -1.98608 D45 1.58137 0.00001 0.00000 -0.00202 -0.00200 1.57937 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.025673 0.001800 NO RMS Displacement 0.007726 0.001200 NO Predicted change in Energy=-1.788936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.437874 -0.241160 0.137377 2 1 0 3.572718 0.041827 -0.481087 3 1 0 4.705649 -1.306213 0.096706 4 6 0 4.825769 0.527424 1.217892 5 1 0 5.393418 0.063766 2.040641 6 6 0 4.703220 1.918913 1.197313 7 1 0 5.177703 2.498498 2.005401 8 6 0 4.189908 2.576607 0.095399 9 1 0 3.392266 2.129261 -0.517133 10 1 0 4.264453 3.670520 0.023939 11 6 0 5.711077 0.575445 -1.348029 12 1 0 6.583768 0.096213 -0.881738 13 1 0 5.203821 -0.022419 -2.119856 14 6 0 5.600852 1.953615 -1.358678 15 1 0 5.012728 2.452380 -2.143515 16 1 0 6.382845 2.571128 -0.892399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100488 0.000000 3 H 1.098951 1.853264 0.000000 4 C 1.381556 2.166211 2.152606 0.000000 5 H 2.151385 3.110392 2.475632 1.101871 0.000000 6 C 2.420700 2.760165 3.407752 1.397026 2.151545 7 H 3.397438 3.846275 4.282730 2.151549 2.444523 8 C 2.828969 2.671773 3.916923 2.421459 3.398054 9 H 2.672186 2.095529 3.728841 2.762449 3.848777 10 H 3.917165 3.728399 4.996780 3.408760 4.283727 11 C 2.119981 2.368314 2.576583 2.714779 3.441774 12 H 2.399432 3.038075 2.539977 2.772174 3.155675 13 H 2.393663 2.313047 2.609492 3.403793 4.165706 14 C 2.899610 2.922059 3.680491 3.045240 3.894859 15 H 3.576043 3.263137 4.386332 3.878075 4.832967 16 H 3.571038 3.803072 4.338789 3.324837 3.983535 6 7 8 9 10 6 C 0.000000 7 H 1.101844 0.000000 8 C 1.382124 2.151732 0.000000 9 H 2.168449 3.112442 1.100703 0.000000 10 H 2.153474 2.476661 1.098775 1.851741 0.000000 11 C 3.049499 3.902321 2.898635 2.912321 3.681644 12 H 3.343823 4.010432 3.582976 3.801566 4.356046 13 H 3.875948 4.834609 3.562346 3.237311 4.372192 14 C 2.709251 3.434091 2.119722 2.370000 2.577858 15 H 3.397281 4.152451 2.388556 2.318496 2.596466 16 H 2.759243 3.139249 2.405150 3.046250 2.556545 11 12 13 14 15 11 C 0.000000 12 H 1.099400 0.000000 13 H 1.100212 1.857757 0.000000 14 C 1.382612 2.154887 2.154469 0.000000 15 H 2.154849 3.100286 2.482278 1.100284 0.000000 16 H 2.154442 2.483080 3.102134 1.100115 1.859198 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 -0.379248 1.416740 0.509396 2 1 0 -0.089294 1.050742 1.505913 3 1 0 -0.263250 2.499802 0.363744 4 6 0 -1.252893 0.702626 -0.287776 5 1 0 -1.838610 1.226917 -1.059900 6 6 0 -1.257651 -0.694389 -0.285166 7 1 0 -1.848096 -1.217581 -1.054391 8 6 0 -0.388529 -1.412209 0.514601 9 1 0 -0.090412 -1.044785 1.508418 10 1 0 -0.282039 -2.496929 0.375500 11 6 0 1.461516 0.685491 -0.246369 12 1 0 1.314678 1.245004 -1.181283 13 1 0 2.006468 1.224741 0.542746 14 6 0 1.451457 -0.697039 -0.257541 15 1 0 1.995002 -1.257386 0.517827 16 1 0 1.287642 -1.237847 -1.201439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767975 3.8570839 2.4534545 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 142.1962696131 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000255 0.000051 0.004543 Ang= -0.52 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) = 0.111659712272 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 -0.000178421 -0.000261727 0.000021096 2 1 -0.000115363 -0.000067467 -0.000242137 3 1 -0.000085557 0.000038043 -0.000069981 4 6 0.000351558 -0.000366156 0.000145192 5 1 0.000012400 -0.000010505 0.000025559 6 6 -0.000304977 0.000809949 -0.000240404 7 1 0.000003331 0.000039349 0.000005277 8 6 0.000129327 -0.000220255 0.000375582 9 1 0.000017603 -0.000101434 0.000010629 10 1 0.000107021 0.000059397 0.000033148 11 6 -0.000020186 -0.000092981 -0.000052404 12 1 0.000123301 -0.000011636 0.000131366 13 1 0.000001853 -0.000027199 -0.000010012 14 6 0.000188025 0.000297090 0.000001367 15 1 0.000030619 0.000023635 0.000073040 16 1 -0.000260533 -0.000108102 -0.000207319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809949 RMS 0.000194204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593186 RMS 0.000102189 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 28 29 30 31 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 --- -0.11255 0.00248 0.01090 0.01125 0.01278 Eigenvalues --- 0.01793 0.01957 0.02215 0.02585 0.02762 Eigenvalues --- 0.02911 0.02936 0.03800 0.04481 0.05059 Eigenvalues --- 0.05294 0.05433 0.06061 0.06710 0.07885 Eigenvalues --- 0.07965 0.08749 0.08980 0.09587 0.10880 Eigenvalues --- 0.10949 0.12842 0.15384 0.22801 0.25707 Eigenvalues --- 0.33162 0.36331 0.39660 0.40867 0.41277 Eigenvalues --- 0.41499 0.41651 0.42204 0.46759 0.67102 Eigenvalues --- 0.70608 0.79184 Eigenvectors required to have negative eigenvalues: D38 R5 D39 R4 R12 1 0.23515 0.22857 0.22775 0.22417 0.22408 D43 A26 A20 R13 A7 1 -0.21577 0.21328 -0.21283 0.21218 0.21125 RFO step: Lambda0=3.762538642D-07 Lambda=-1.01038680D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577427 RMS(Int)= 0.00002582 Iteration 2 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07962 0.00012 0.00000 0.00062 0.00062 2.08024 R2 2.07672 -0.00006 0.00000 -0.00008 -0.00008 2.07663 R3 2.61076 0.00035 0.00000 0.00062 0.00062 2.61139 R4 4.53427 0.00007 0.00000 0.00489 0.00489 4.53916 R5 4.47547 0.00005 0.00000 0.00236 0.00236 4.47782 R6 2.08224 0.00003 0.00000 -0.00003 -0.00003 2.08220 R7 2.64000 0.00059 0.00000 0.00091 0.00091 2.64091 R8 2.08218 0.00003 0.00000 0.00000 0.00000 2.08218 R9 2.61184 -0.00041 0.00000 -0.00060 -0.00060 2.61124 R10 2.08003 0.00012 0.00000 0.00002 0.00002 2.08005 R11 2.07638 0.00006 0.00000 0.00019 0.00019 2.07658 R12 4.54507 -0.00001 0.00000 -0.00545 -0.00545 4.53963 R13 4.47865 0.00008 0.00000 -0.00385 -0.00385 4.47480 R14 5.75658 -0.00010 0.00000 -0.00811 -0.00812 5.74846 R15 2.07756 0.00011 0.00000 0.00056 0.00056 2.07813 R16 2.07910 0.00002 0.00000 0.00002 0.00002 2.07912 R17 2.61276 0.00021 0.00000 0.00059 0.00059 2.61335 R18 2.07924 -0.00006 0.00000 -0.00012 -0.00012 2.07912 R19 2.07892 -0.00021 0.00000 -0.00107 -0.00107 2.07785 A1 2.00421 -0.00010 0.00000 -0.00189 -0.00190 2.00231 A2 2.11438 0.00008 0.00000 0.00213 0.00214 2.11651 A3 2.01334 0.00000 0.00000 0.00211 0.00211 2.01544 A4 2.09404 0.00005 0.00000 0.00015 0.00016 2.09420 A5 1.47327 0.00003 0.00000 0.00471 0.00472 1.47799 A6 1.57366 -0.00010 0.00000 -0.00736 -0.00736 1.56630 A7 1.10832 -0.00001 0.00000 -0.00140 -0.00141 1.10691 A8 2.08809 0.00002 0.00000 -0.00002 -0.00001 2.08808 A9 2.11526 -0.00004 0.00000 -0.00004 -0.00005 2.11522 A10 2.06612 0.00002 0.00000 0.00017 0.00018 2.06629 A11 2.06616 0.00005 0.00000 0.00023 0.00023 2.06639 A12 2.11565 -0.00004 0.00000 -0.00065 -0.00066 2.11499 A13 2.08786 -0.00001 0.00000 0.00038 0.00039 2.08825 A14 2.11695 0.00003 0.00000 -0.00096 -0.00095 2.11600 A15 2.09486 -0.00009 0.00000 -0.00046 -0.00045 2.09441 A16 1.55852 0.00007 0.00000 0.00664 0.00663 1.56515 A17 2.00159 0.00007 0.00000 0.00132 0.00131 2.00290 A18 1.48439 -0.00002 0.00000 -0.00500 -0.00499 1.47940 A19 1.10673 0.00005 0.00000 0.00095 0.00093 1.10766 A20 2.05245 0.00001 0.00000 0.00387 0.00387 2.05631 A21 1.28500 -0.00007 0.00000 0.00190 0.00191 1.28691 A22 1.72686 0.00005 0.00000 -0.00409 -0.00411 1.72275 A23 2.01158 0.00001 0.00000 0.00017 0.00017 2.01174 A24 2.09561 -0.00003 0.00000 -0.00081 -0.00080 2.09481 A25 2.09382 0.00003 0.00000 0.00024 0.00024 2.09407 A26 1.08323 -0.00001 0.00000 -0.00247 -0.00250 1.08073 A27 1.71675 -0.00004 0.00000 0.00393 0.00391 1.72065 A28 1.28864 0.00006 0.00000 -0.00122 -0.00122 1.28742 A29 2.09434 0.00002 0.00000 -0.00010 -0.00010 2.09424 A30 2.09391 0.00004 0.00000 0.00077 0.00078 2.09469 A31 2.01289 -0.00007 0.00000 -0.00106 -0.00106 2.01183 A32 1.07838 0.00008 0.00000 0.00164 0.00161 1.07999 D1 -1.78442 -0.00001 0.00000 -0.00125 -0.00126 -1.78568 D2 1.75222 -0.00010 0.00000 -0.00227 -0.00229 1.74993 D3 -0.11288 -0.00001 0.00000 0.00458 0.00458 -0.10830 D4 2.71451 0.00005 0.00000 0.00136 0.00137 2.71588 D5 -0.60715 0.00007 0.00000 0.00214 0.00213 -0.60502 D6 -0.01206 -0.00002 0.00000 0.00071 0.00071 -0.01135 D7 2.94946 0.00001 0.00000 0.00149 0.00147 2.95094 D8 -1.47187 0.00001 0.00000 -0.00046 -0.00046 -1.47234 D9 1.48965 0.00003 0.00000 0.00032 0.00030 1.48995 D10 0.24835 0.00002 0.00000 -0.01003 -0.01003 0.23832 D11 2.25326 -0.00007 0.00000 -0.00966 -0.00964 2.24361 D12 -1.93346 -0.00001 0.00000 -0.00894 -0.00893 -1.94239 D13 0.25338 0.00003 0.00000 -0.01000 -0.01000 0.24338 D14 2.17980 0.00000 0.00000 -0.00941 -0.00941 2.17039 D15 -2.03103 0.00002 0.00000 -0.00810 -0.00810 -2.03913 D16 -2.96527 0.00000 0.00000 -0.00018 -0.00017 -2.96544 D17 -0.00025 -0.00002 0.00000 -0.00041 -0.00041 -0.00066 D18 -0.00154 0.00003 0.00000 0.00057 0.00057 -0.00097 D19 2.96347 0.00001 0.00000 0.00034 0.00033 2.96380 D20 0.60218 -0.00002 0.00000 0.00135 0.00135 0.60353 D21 -2.95285 0.00003 0.00000 0.00139 0.00140 -2.95145 D22 -1.48903 0.00006 0.00000 -0.00050 -0.00049 -1.48952 D23 -2.71815 -0.00003 0.00000 0.00110 0.00110 -2.71705 D24 0.01001 0.00002 0.00000 0.00114 0.00114 0.01115 D25 1.47382 0.00005 0.00000 -0.00075 -0.00074 1.47308 D26 -1.74735 -0.00005 0.00000 -0.00199 -0.00197 -1.74932 D27 1.78709 -0.00006 0.00000 -0.00166 -0.00166 1.78543 D28 1.95346 0.00006 0.00000 -0.00844 -0.00844 1.94502 D29 -2.23142 -0.00004 0.00000 -0.00929 -0.00930 -2.24073 D30 2.05028 0.00003 0.00000 -0.00809 -0.00809 2.04219 D31 -2.15743 0.00005 0.00000 -0.00919 -0.00919 -2.16662 D32 -0.11673 -0.00002 0.00000 0.00455 0.00455 -0.11218 D33 -1.58218 0.00006 0.00000 0.00056 0.00055 -1.58163 D34 1.98378 0.00004 0.00000 0.00145 0.00143 1.98521 D35 -0.01001 0.00013 0.00000 0.00883 0.00883 -0.00118 D36 -1.33835 0.00008 0.00000 0.00805 0.00805 -1.33029 D37 2.24689 0.00011 0.00000 0.00931 0.00930 2.25619 D38 -2.26618 0.00009 0.00000 0.00779 0.00779 -2.25839 D39 2.68867 0.00004 0.00000 0.00701 0.00702 2.69569 D40 -0.00928 0.00007 0.00000 0.00827 0.00826 -0.00101 D41 1.31975 0.00007 0.00000 0.00876 0.00875 1.32850 D42 -0.00859 0.00002 0.00000 0.00798 0.00798 -0.00061 D43 -2.70654 0.00005 0.00000 0.00923 0.00922 -2.69732 D44 -1.98608 0.00003 0.00000 0.00085 0.00088 -1.98521 D45 1.57937 0.00003 0.00000 0.00185 0.00186 1.58122 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.019319 0.001800 NO RMS Displacement 0.005776 0.001200 NO Predicted change in Energy=-4.872571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.434681 -0.240523 0.135241 2 1 0 3.570920 0.044305 -0.484905 3 1 0 4.699081 -1.306325 0.093318 4 6 0 4.824940 0.525906 1.216856 5 1 0 5.391650 0.059778 2.038833 6 6 0 4.704998 1.918136 1.198339 7 1 0 5.180951 2.495863 2.006891 8 6 0 4.192599 2.577468 0.097376 9 1 0 3.393163 2.131672 -0.513964 10 1 0 4.270347 3.671307 0.026644 11 6 0 5.714278 0.575812 -1.344170 12 1 0 6.588030 0.103773 -0.871864 13 1 0 5.214044 -0.028232 -2.115783 14 6 0 5.597095 1.953654 -1.361447 15 1 0 5.004207 2.445374 -2.147056 16 1 0 6.377086 2.577836 -0.902077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100814 0.000000 3 H 1.098908 1.852375 0.000000 4 C 1.381886 2.168063 2.152963 0.000000 5 H 2.151659 3.112001 2.476069 1.101854 0.000000 6 C 2.421375 2.762369 3.408556 1.397509 2.152073 7 H 3.398206 3.848556 4.283760 2.152122 2.445389 8 C 2.828624 2.672536 3.916681 2.421156 3.397903 9 H 2.670869 2.095124 3.727471 2.761197 3.847528 10 H 3.916787 3.729078 4.996507 3.408478 4.283616 11 C 2.119534 2.369561 2.576711 2.711507 3.437308 12 H 2.402022 3.042405 2.547171 2.765761 3.147287 13 H 2.391565 2.316222 2.603620 3.400730 4.159342 14 C 2.899257 2.918788 3.681064 3.046693 3.897548 15 H 3.570333 3.253027 4.380368 3.877164 4.833513 16 H 3.576606 3.803601 4.346633 3.333084 3.995078 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381807 2.151684 0.000000 9 H 2.167600 3.111837 1.100713 0.000000 10 H 2.152998 2.476337 1.098877 1.852615 0.000000 11 C 3.047102 3.898800 2.898308 2.915050 3.680510 12 H 3.335185 3.998649 3.577245 3.801006 4.348134 13 H 3.876969 4.834108 3.568067 3.247557 4.378031 14 C 2.711015 3.436986 2.118944 2.367961 2.576314 15 H 3.399878 4.158012 2.390321 2.315354 2.601237 16 H 2.764566 3.146355 2.402268 3.041955 2.548833 11 12 13 14 15 11 C 0.000000 12 H 1.099699 0.000000 13 H 1.100223 1.858117 0.000000 14 C 1.382923 2.154925 2.154907 0.000000 15 H 2.155014 3.101242 2.482687 1.100221 0.000000 16 H 2.154730 2.483223 3.101184 1.099550 1.858041 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 -0.385644 1.414180 0.511894 2 1 0 -0.091537 1.048858 1.507802 3 1 0 -0.275387 2.498155 0.368931 4 6 0 -1.255870 0.697118 -0.286941 5 1 0 -1.844094 1.219998 -1.058091 6 6 0 -1.254269 -0.700390 -0.286319 7 1 0 -1.842006 -1.225389 -1.056382 8 6 0 -0.381808 -1.414442 0.512639 9 1 0 -0.087213 -1.046261 1.507237 10 1 0 -0.269190 -2.498347 0.371229 11 6 0 1.455401 0.692916 -0.251490 12 1 0 1.300315 1.243825 -1.190524 13 1 0 1.999674 1.242495 0.530957 14 6 0 1.456517 -0.690006 -0.252654 15 1 0 2.002100 -1.240190 0.528450 16 1 0 1.301377 -1.239398 -1.192393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762099 3.8584419 2.4540836 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 142.1987993069 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000192 -0.000046 -0.002572 Ang= 0.30 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) = 0.111654843437 A.U. after 12 cycles NFock= 11 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 -0.000001037 0.000003456 -0.000010103 2 1 0.000064152 0.000041183 0.000014924 3 1 0.000005346 0.000004564 -0.000002521 4 6 -0.000005484 0.000021677 -0.000031793 5 1 -0.000008987 0.000003833 0.000002473 6 6 0.000021339 -0.000083991 0.000064938 7 1 0.000005457 -0.000004529 -0.000003462 8 6 0.000005467 0.000021397 -0.000037782 9 1 -0.000065398 0.000011325 -0.000007758 10 1 -0.000009544 0.000003818 -0.000003673 11 6 0.000024039 -0.000042079 0.000002516 12 1 -0.000036717 0.000041196 0.000002485 13 1 -0.000018810 -0.000004855 0.000019471 14 6 -0.000024793 -0.000032005 -0.000022109 15 1 -0.000004320 -0.000006119 -0.000015594 16 1 0.000049290 0.000021130 0.000027988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083991 RMS 0.000028268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066610 RMS 0.000014643 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 28 29 30 31 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 --- -0.11224 0.00208 0.01035 0.01153 0.01500 Eigenvalues --- 0.01787 0.01948 0.02213 0.02571 0.02760 Eigenvalues --- 0.02902 0.02965 0.03796 0.04489 0.05085 Eigenvalues --- 0.05277 0.05410 0.06058 0.06691 0.07861 Eigenvalues --- 0.07967 0.08749 0.08969 0.09586 0.10881 Eigenvalues --- 0.10949 0.12842 0.15386 0.22826 0.25729 Eigenvalues --- 0.33125 0.36344 0.39677 0.40868 0.41280 Eigenvalues --- 0.41500 0.41655 0.42201 0.46855 0.67156 Eigenvalues --- 0.70618 0.79273 Eigenvectors required to have negative eigenvalues: R4 D38 R5 D43 D39 1 0.23387 0.23048 0.23021 -0.22373 0.22287 R12 A3 D37 A7 R13 1 0.21677 -0.21218 -0.21146 0.21129 0.21109 RFO step: Lambda0=4.870944946D-09 Lambda=-2.43291356D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085114 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08024 -0.00003 0.00000 -0.00008 -0.00008 2.08016 R2 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07661 R3 2.61139 -0.00003 0.00000 -0.00011 -0.00011 2.61128 R4 4.53916 -0.00002 0.00000 0.00069 0.00069 4.53985 R5 4.47782 -0.00004 0.00000 0.00047 0.00047 4.47829 R6 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R7 2.64091 -0.00005 0.00000 -0.00013 -0.00013 2.64078 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.61124 0.00007 0.00000 0.00016 0.00016 2.61140 R10 2.08005 0.00002 0.00000 0.00006 0.00006 2.08011 R11 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R12 4.53963 0.00000 0.00000 -0.00008 -0.00008 4.53954 R13 4.47480 0.00001 0.00000 0.00019 0.00019 4.47498 R14 5.74846 0.00003 0.00000 -0.00027 -0.00027 5.74819 R15 2.07813 -0.00003 0.00000 -0.00007 -0.00007 2.07806 R16 2.07912 0.00000 0.00000 -0.00002 -0.00002 2.07910 R17 2.61335 -0.00001 0.00000 -0.00005 -0.00005 2.61329 R18 2.07912 0.00001 0.00000 0.00000 0.00000 2.07912 R19 2.07785 0.00004 0.00000 0.00016 0.00016 2.07801 A1 2.00231 0.00001 0.00000 0.00042 0.00042 2.00274 A2 2.11651 0.00000 0.00000 -0.00058 -0.00058 2.11593 A3 2.01544 -0.00001 0.00000 0.00036 0.00036 2.01580 A4 2.09420 -0.00001 0.00000 0.00015 0.00015 2.09435 A5 1.47799 0.00000 0.00000 0.00059 0.00059 1.47858 A6 1.56630 0.00001 0.00000 -0.00079 -0.00079 1.56550 A7 1.10691 0.00001 0.00000 -0.00014 -0.00014 1.10677 A8 2.08808 0.00000 0.00000 0.00010 0.00010 2.08818 A9 2.11522 0.00001 0.00000 -0.00015 -0.00015 2.11507 A10 2.06629 -0.00001 0.00000 0.00002 0.00002 2.06632 A11 2.06639 0.00000 0.00000 -0.00009 -0.00009 2.06629 A12 2.11499 -0.00001 0.00000 0.00019 0.00019 2.11518 A13 2.08825 0.00001 0.00000 -0.00008 -0.00008 2.08817 A14 2.11600 0.00000 0.00000 0.00030 0.00030 2.11630 A15 2.09441 0.00001 0.00000 -0.00005 -0.00005 2.09436 A16 1.56515 0.00000 0.00000 0.00071 0.00071 1.56586 A17 2.00290 -0.00001 0.00000 -0.00031 -0.00031 2.00259 A18 1.47940 0.00000 0.00000 -0.00048 -0.00048 1.47892 A19 1.10766 -0.00001 0.00000 0.00003 0.00003 1.10769 A20 2.05631 0.00001 0.00000 0.00051 0.00051 2.05682 A21 1.28691 0.00000 0.00000 0.00041 0.00041 1.28731 A22 1.72275 -0.00002 0.00000 -0.00106 -0.00107 1.72168 A23 2.01174 0.00000 0.00000 0.00013 0.00013 2.01187 A24 2.09481 0.00000 0.00000 -0.00017 -0.00017 2.09464 A25 2.09407 0.00000 0.00000 0.00021 0.00021 2.09428 A26 1.08073 0.00000 0.00000 -0.00023 -0.00023 1.08050 A27 1.72065 0.00001 0.00000 0.00100 0.00100 1.72165 A28 1.28742 -0.00001 0.00000 -0.00059 -0.00059 1.28683 A29 2.09424 0.00000 0.00000 -0.00004 -0.00004 2.09420 A30 2.09469 -0.00001 0.00000 -0.00017 -0.00017 2.09452 A31 2.01183 0.00001 0.00000 0.00016 0.00016 2.01198 A32 1.07999 0.00000 0.00000 0.00015 0.00015 1.08014 D1 -1.78568 0.00001 0.00000 -0.00001 -0.00001 -1.78568 D2 1.74993 0.00001 0.00000 -0.00006 -0.00006 1.74987 D3 -0.10830 0.00001 0.00000 0.00112 0.00112 -0.10718 D4 2.71588 0.00000 0.00000 0.00026 0.00026 2.71613 D5 -0.60502 0.00000 0.00000 0.00012 0.00012 -0.60490 D6 -0.01135 0.00000 0.00000 0.00015 0.00015 -0.01120 D7 2.95094 0.00000 0.00000 0.00001 0.00001 2.95095 D8 -1.47234 0.00000 0.00000 -0.00006 -0.00006 -1.47240 D9 1.48995 0.00000 0.00000 -0.00020 -0.00020 1.48975 D10 0.23832 -0.00002 0.00000 -0.00246 -0.00246 0.23586 D11 2.24361 -0.00001 0.00000 -0.00166 -0.00166 2.24195 D12 -1.94239 -0.00002 0.00000 -0.00145 -0.00145 -1.94384 D13 0.24338 -0.00002 0.00000 -0.00249 -0.00249 0.24088 D14 2.17039 -0.00001 0.00000 -0.00222 -0.00222 2.16818 D15 -2.03913 -0.00001 0.00000 -0.00172 -0.00172 -2.04085 D16 -2.96544 0.00000 0.00000 0.00026 0.00026 -2.96518 D17 -0.00066 0.00000 0.00000 0.00031 0.00031 -0.00035 D18 -0.00097 0.00001 0.00000 0.00013 0.00013 -0.00084 D19 2.96380 0.00001 0.00000 0.00018 0.00018 2.96399 D20 0.60353 0.00001 0.00000 0.00030 0.00030 0.60383 D21 -2.95145 0.00000 0.00000 0.00004 0.00004 -2.95141 D22 -1.48952 0.00000 0.00000 -0.00011 -0.00011 -1.48963 D23 -2.71705 0.00001 0.00000 0.00035 0.00035 -2.71670 D24 0.01115 0.00000 0.00000 0.00009 0.00009 0.01124 D25 1.47308 0.00000 0.00000 -0.00005 -0.00005 1.47303 D26 -1.74932 0.00001 0.00000 -0.00017 -0.00017 -1.74949 D27 1.78543 0.00001 0.00000 0.00003 0.00003 1.78546 D28 1.94502 -0.00001 0.00000 -0.00121 -0.00121 1.94381 D29 -2.24073 0.00000 0.00000 -0.00131 -0.00131 -2.24203 D30 2.04219 -0.00001 0.00000 -0.00157 -0.00157 2.04062 D31 -2.16662 -0.00002 0.00000 -0.00187 -0.00187 -2.16849 D32 -0.11218 0.00001 0.00000 0.00115 0.00115 -0.11103 D33 -1.58163 0.00000 0.00000 0.00038 0.00038 -1.58125 D34 1.98521 0.00000 0.00000 -0.00011 -0.00011 1.98510 D35 -0.00118 0.00000 0.00000 0.00082 0.00082 -0.00036 D36 -1.33029 0.00000 0.00000 0.00095 0.00095 -1.32935 D37 2.25619 -0.00001 0.00000 0.00105 0.00105 2.25724 D38 -2.25839 0.00000 0.00000 0.00119 0.00119 -2.25720 D39 2.69569 0.00000 0.00000 0.00131 0.00131 2.69700 D40 -0.00101 -0.00001 0.00000 0.00142 0.00142 0.00041 D41 1.32850 -0.00001 0.00000 0.00070 0.00070 1.32920 D42 -0.00061 -0.00001 0.00000 0.00083 0.00083 0.00021 D43 -2.69732 -0.00002 0.00000 0.00093 0.00093 -2.69638 D44 -1.98521 0.00000 0.00000 -0.00008 -0.00008 -1.98529 D45 1.58122 0.00000 0.00000 0.00007 0.00007 1.58129 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-1.191951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.434436 -0.240424 0.134963 2 1 0 3.570872 0.045388 -0.484929 3 1 0 4.698415 -1.306302 0.092678 4 6 0 4.824744 0.525585 1.216784 5 1 0 5.391288 0.059207 2.038726 6 6 0 4.705171 1.917780 1.198402 7 1 0 5.181378 2.495224 2.007008 8 6 0 4.192793 2.577604 0.097619 9 1 0 3.392902 2.132602 -0.513762 10 1 0 4.270952 3.671435 0.027186 11 6 0 5.714918 0.575809 -1.343837 12 1 0 6.588743 0.104941 -0.870588 13 1 0 5.215494 -0.029285 -2.115138 14 6 0 5.596590 1.953513 -1.361932 15 1 0 5.002855 2.444197 -2.147553 16 1 0 6.376517 2.578533 -0.903394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098894 1.852579 0.000000 4 C 1.381828 2.167628 2.152994 0.000000 5 H 2.151664 3.111742 2.476245 1.101848 0.000000 6 C 2.421166 2.761538 3.408427 1.397442 2.152021 7 H 3.397977 3.847750 4.283633 2.152004 2.445250 8 C 2.828616 2.671754 3.916683 2.421296 3.398031 9 H 2.671496 2.094986 3.728028 2.761787 3.848079 10 H 3.916757 3.728350 4.996486 3.408548 4.283647 11 C 2.119604 2.369810 2.576664 2.711404 3.437055 12 H 2.402384 3.042996 2.548103 2.765097 3.146442 13 H 2.391148 2.316881 2.602421 3.400334 4.158524 14 C 2.899079 2.917809 3.680897 3.047048 3.898079 15 H 3.569338 3.251027 4.379219 3.877056 4.833631 16 H 3.577203 3.803101 4.347428 3.334329 3.996717 6 7 8 9 10 6 C 0.000000 7 H 1.101843 0.000000 8 C 1.381891 2.151710 0.000000 9 H 2.167880 3.111981 1.100745 0.000000 10 H 2.153044 2.476296 1.098879 1.852459 0.000000 11 C 3.046876 3.898330 2.898593 2.916228 3.680712 12 H 3.333909 3.996835 3.576600 3.801596 4.347187 13 H 3.876989 4.833880 3.569045 3.249616 4.379160 14 C 2.711313 3.437384 2.119062 2.368059 2.576474 15 H 3.400168 4.158708 2.390563 2.314803 2.602169 16 H 2.765418 3.147338 2.402223 3.041813 2.548296 11 12 13 14 15 11 C 0.000000 12 H 1.099659 0.000000 13 H 1.100213 1.858153 0.000000 14 C 1.382895 2.154763 2.155004 0.000000 15 H 2.154964 3.101258 2.482817 1.100223 0.000000 16 H 2.154671 2.482896 3.101131 1.099633 1.858205 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 -0.386213 1.413759 0.512303 2 1 0 -0.092125 1.047540 1.507839 3 1 0 -0.276291 2.497836 0.369959 4 6 0 -1.256228 0.696757 -0.286715 5 1 0 -1.844703 1.219643 -1.057661 6 6 0 -1.253935 -0.700683 -0.286597 7 1 0 -1.841344 -1.225605 -1.056965 8 6 0 -0.381311 -1.414853 0.512220 9 1 0 -0.087048 -1.047440 1.507236 10 1 0 -0.268289 -2.498644 0.370239 11 6 0 1.454953 0.693658 -0.252081 12 1 0 1.298799 1.243419 -1.191565 13 1 0 1.998878 1.244560 0.529662 14 6 0 1.457132 -0.689235 -0.251997 15 1 0 2.002654 -1.238254 0.529972 16 1 0 1.303086 -1.239474 -1.191518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762909 3.8582154 2.4540403 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 142.1984332956 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000019 -0.000233 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) = 0.111654756805 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 -0.000015967 -0.000025621 -0.000013558 2 1 0.000044459 0.000005531 -0.000041068 3 1 -0.000005755 0.000005208 -0.000007698 4 6 0.000042165 -0.000011095 0.000001929 5 1 -0.000007289 -0.000000061 0.000007092 6 6 -0.000032772 0.000064503 -0.000004661 7 1 0.000006009 0.000005977 -0.000004906 8 6 0.000019260 -0.000025289 0.000032286 9 1 -0.000033631 -0.000010063 0.000019657 10 1 0.000004898 0.000005593 0.000001812 11 6 -0.000013360 -0.000037791 0.000013153 12 1 -0.000015521 0.000014199 0.000000585 13 1 -0.000018041 0.000000244 0.000012399 14 6 0.000022369 0.000001580 -0.000018556 15 1 0.000008547 0.000001966 -0.000009655 16 1 -0.000005372 0.000005120 0.000011189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064503 RMS 0.000020360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043867 RMS 0.000011271 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 28 29 30 31 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 --- -0.11194 0.00207 0.00985 0.01172 0.01486 Eigenvalues --- 0.01793 0.01965 0.02228 0.02549 0.02766 Eigenvalues --- 0.02904 0.03012 0.03824 0.04503 0.05096 Eigenvalues --- 0.05218 0.05408 0.06055 0.06673 0.07783 Eigenvalues --- 0.07967 0.08720 0.08954 0.09575 0.10883 Eigenvalues --- 0.10949 0.12843 0.15410 0.22839 0.25749 Eigenvalues --- 0.33077 0.36326 0.39690 0.40870 0.41281 Eigenvalues --- 0.41500 0.41659 0.42187 0.46928 0.67233 Eigenvalues --- 0.70625 0.79316 Eigenvectors required to have negative eigenvalues: R4 D38 R5 D39 D43 1 -0.23332 -0.23141 -0.22976 -0.22440 0.22403 R12 R13 A3 A7 D37 1 -0.21760 -0.21190 0.21100 -0.21040 0.21036 RFO step: Lambda0=4.108182128D-10 Lambda=-1.00476691D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019860 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 0.00000 0.00000 0.00005 0.00005 2.08021 R2 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R3 2.61128 0.00004 0.00000 0.00008 0.00008 2.61136 R4 4.53985 -0.00002 0.00000 -0.00029 -0.00029 4.53956 R5 4.47829 -0.00004 0.00000 -0.00061 -0.00061 4.47769 R6 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 R7 2.64078 0.00004 0.00000 0.00009 0.00009 2.64087 R8 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.61140 -0.00004 0.00000 -0.00007 -0.00007 2.61132 R10 2.08011 0.00001 0.00000 -0.00002 -0.00002 2.08009 R11 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R12 4.53954 0.00000 0.00000 0.00014 0.00014 4.53968 R13 4.47498 0.00003 0.00000 0.00041 0.00041 4.47539 R14 5.74819 0.00000 0.00000 0.00032 0.00032 5.74852 R15 2.07806 -0.00001 0.00000 0.00003 0.00003 2.07808 R16 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R17 2.61329 0.00001 0.00000 0.00005 0.00005 2.61334 R18 2.07912 0.00000 0.00000 -0.00002 -0.00002 2.07911 R19 2.07801 0.00001 0.00000 -0.00002 -0.00002 2.07798 A1 2.00274 -0.00001 0.00000 -0.00020 -0.00020 2.00254 A2 2.11593 0.00001 0.00000 0.00027 0.00027 2.11620 A3 2.01580 -0.00001 0.00000 -0.00011 -0.00011 2.01569 A4 2.09435 0.00000 0.00000 0.00002 0.00002 2.09437 A5 1.47858 0.00000 0.00000 0.00020 0.00020 1.47878 A6 1.56550 0.00000 0.00000 -0.00029 -0.00029 1.56521 A7 1.10677 0.00000 0.00000 0.00009 0.00009 1.10686 A8 2.08818 0.00000 0.00000 -0.00001 -0.00001 2.08817 A9 2.11507 0.00000 0.00000 0.00003 0.00003 2.11510 A10 2.06632 0.00000 0.00000 0.00002 0.00002 2.06634 A11 2.06629 0.00001 0.00000 0.00008 0.00008 2.06638 A12 2.11518 -0.00002 0.00000 -0.00016 -0.00016 2.11502 A13 2.08817 0.00000 0.00000 0.00006 0.00006 2.08822 A14 2.11630 0.00000 0.00000 -0.00018 -0.00018 2.11611 A15 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A16 1.56586 0.00000 0.00000 0.00012 0.00012 1.56598 A17 2.00259 0.00000 0.00000 0.00012 0.00012 2.00271 A18 1.47892 0.00000 0.00000 -0.00011 -0.00011 1.47881 A19 1.10769 0.00000 0.00000 -0.00011 -0.00011 1.10758 A20 2.05682 0.00001 0.00000 0.00011 0.00011 2.05693 A21 1.28731 -0.00001 0.00000 -0.00009 -0.00009 1.28723 A22 1.72168 0.00000 0.00000 -0.00001 -0.00001 1.72168 A23 2.01187 0.00001 0.00000 0.00013 0.00013 2.01200 A24 2.09464 -0.00001 0.00000 -0.00012 -0.00012 2.09452 A25 2.09428 0.00000 0.00000 0.00000 0.00000 2.09427 A26 1.08050 -0.00001 0.00000 -0.00005 -0.00005 1.08046 A27 1.72165 0.00000 0.00000 -0.00010 -0.00010 1.72155 A28 1.28683 0.00001 0.00000 0.00018 0.00018 1.28701 A29 2.09420 -0.00001 0.00000 0.00003 0.00003 2.09423 A30 2.09452 0.00001 0.00000 0.00004 0.00004 2.09456 A31 2.01198 0.00000 0.00000 -0.00007 -0.00007 2.01191 A32 1.08014 0.00002 0.00000 0.00001 0.00001 1.08015 D1 -1.78568 0.00001 0.00000 0.00002 0.00002 -1.78567 D2 1.74987 -0.00001 0.00000 -0.00021 -0.00021 1.74966 D3 -0.10718 0.00000 0.00000 0.00009 0.00009 -0.10708 D4 2.71613 0.00001 0.00000 0.00014 0.00014 2.71627 D5 -0.60490 0.00001 0.00000 0.00042 0.00042 -0.60448 D6 -0.01120 0.00000 0.00000 -0.00005 -0.00005 -0.01126 D7 2.95095 0.00000 0.00000 0.00023 0.00023 2.95118 D8 -1.47240 0.00000 0.00000 -0.00011 -0.00011 -1.47250 D9 1.48975 0.00001 0.00000 0.00017 0.00017 1.48993 D10 0.23586 0.00000 0.00000 -0.00023 -0.00023 0.23563 D11 2.24195 -0.00001 0.00000 -0.00037 -0.00037 2.24159 D12 -1.94384 0.00000 0.00000 -0.00033 -0.00033 -1.94417 D13 0.24088 0.00000 0.00000 -0.00020 -0.00020 0.24068 D14 2.16818 0.00000 0.00000 -0.00011 -0.00011 2.16807 D15 -2.04085 0.00000 0.00000 -0.00011 -0.00011 -2.04097 D16 -2.96518 0.00001 0.00000 0.00007 0.00007 -2.96511 D17 -0.00035 0.00000 0.00000 -0.00009 -0.00009 -0.00044 D18 -0.00084 0.00001 0.00000 0.00034 0.00034 -0.00050 D19 2.96399 0.00001 0.00000 0.00018 0.00018 2.96417 D20 0.60383 0.00000 0.00000 0.00022 0.00022 0.60405 D21 -2.95141 0.00000 0.00000 0.00010 0.00010 -2.95132 D22 -1.48963 0.00000 0.00000 0.00004 0.00004 -1.48959 D23 -2.71670 0.00000 0.00000 0.00006 0.00006 -2.71664 D24 0.01124 0.00000 0.00000 -0.00006 -0.00006 0.01117 D25 1.47303 0.00000 0.00000 -0.00012 -0.00012 1.47290 D26 -1.74949 0.00000 0.00000 -0.00015 -0.00015 -1.74964 D27 1.78546 0.00000 0.00000 -0.00001 -0.00001 1.78545 D28 1.94381 0.00001 0.00000 -0.00009 -0.00009 1.94372 D29 -2.24203 0.00000 0.00000 -0.00008 -0.00008 -2.24211 D30 2.04062 0.00001 0.00000 -0.00002 -0.00002 2.04060 D31 -2.16849 0.00000 0.00000 0.00003 0.00003 -2.16845 D32 -0.11103 0.00000 0.00000 0.00008 0.00008 -0.11096 D33 -1.58125 0.00001 0.00000 0.00007 0.00007 -1.58118 D34 1.98510 0.00000 0.00000 0.00006 0.00006 1.98516 D35 -0.00036 0.00002 0.00000 0.00043 0.00043 0.00007 D36 -1.32935 0.00001 0.00000 0.00028 0.00028 -1.32906 D37 2.25724 0.00000 0.00000 0.00032 0.00032 2.25757 D38 -2.25720 0.00001 0.00000 0.00037 0.00037 -2.25683 D39 2.69700 0.00000 0.00000 0.00022 0.00022 2.69723 D40 0.00041 -0.00001 0.00000 0.00026 0.00026 0.00067 D41 1.32920 0.00000 0.00000 0.00033 0.00033 1.32952 D42 0.00021 -0.00001 0.00000 0.00018 0.00018 0.00039 D43 -2.69638 -0.00001 0.00000 0.00022 0.00022 -2.69616 D44 -1.98529 0.00000 0.00000 0.00012 0.00012 -1.98517 D45 1.58129 0.00000 0.00000 0.00014 0.00014 1.58143 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.003262D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,12) 2.4024 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3698 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3974 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,16) 2.4022 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3681 -DE/DX = 0.0 ! ! R14 R(9,16) 3.0418 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7483 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2341 -DE/DX = 0.0 ! ! A3 A(2,1,12) 115.4967 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9975 -DE/DX = 0.0 ! ! A5 A(3,1,12) 84.7166 -DE/DX = 0.0 ! ! A6 A(4,1,12) 89.6968 -DE/DX = 0.0 ! ! A7 A(1,2,11) 63.4134 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6438 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.1846 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3911 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3899 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1909 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6432 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.2549 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.998 -DE/DX = 0.0 ! ! A16 A(6,8,16) 89.7173 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7401 -DE/DX = 0.0 ! ! A18 A(10,8,16) 84.7357 -DE/DX = 0.0 ! ! A19 A(8,9,14) 63.4659 -DE/DX = 0.0 ! ! A20 A(2,11,12) 117.847 -DE/DX = 0.0 ! ! A21 A(2,11,13) 73.7576 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6451 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2719 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.014 -DE/DX = 0.0 ! ! A25 A(13,11,14) 119.9934 -DE/DX = 0.0 ! ! A26 A(1,12,11) 61.9081 -DE/DX = 0.0 ! ! A27 A(9,14,11) 98.6433 -DE/DX = 0.0 ! ! A28 A(9,14,15) 73.7299 -DE/DX = 0.0 ! ! A29 A(11,14,15) 119.9888 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.0074 -DE/DX = 0.0 ! ! A31 A(15,14,16) 115.2782 -DE/DX = 0.0 ! ! A32 A(8,16,14) 61.8874 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -102.3121 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 100.2601 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -6.1407 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 155.6229 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -34.6583 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.6419 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 169.0769 -DE/DX = 0.0 ! ! D8 D(12,1,4,5) -84.3622 -DE/DX = 0.0 ! ! D9 D(12,1,4,6) 85.3566 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) 13.5137 -DE/DX = 0.0 ! ! D11 D(3,1,12,11) 128.4544 -DE/DX = 0.0 ! ! D12 D(4,1,12,11) -111.374 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 13.8015 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 124.2273 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) -116.9323 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.8924 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.02 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0483 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.8241 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 34.597 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -169.1035 -DE/DX = 0.0 ! ! D22 D(4,6,8,16) -85.3492 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6556 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6439 -DE/DX = 0.0 ! ! D25 D(7,6,8,16) 84.3982 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) -100.2383 -DE/DX = 0.0 ! ! D27 D(10,8,9,14) 102.2995 -DE/DX = 0.0 ! ! D28 D(6,8,16,14) 111.3722 -DE/DX = 0.0 ! ! D29 D(10,8,16,14) -128.459 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.9191 -DE/DX = 0.0 ! ! D31 D(8,9,14,15) -124.2451 -DE/DX = 0.0 ! ! D32 D(2,11,12,1) -6.3616 -DE/DX = 0.0 ! ! D33 D(13,11,12,1) -90.5988 -DE/DX = 0.0 ! ! D34 D(14,11,12,1) 113.7381 -DE/DX = 0.0 ! ! D35 D(2,11,14,9) -0.0208 -DE/DX = 0.0 ! ! D36 D(2,11,14,15) -76.1659 -DE/DX = 0.0 ! ! D37 D(2,11,14,16) 129.3305 -DE/DX = 0.0 ! ! D38 D(12,11,14,9) -129.3282 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5268 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0232 -DE/DX = 0.0 ! ! D41 D(13,11,14,9) 76.1573 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0122 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.4914 -DE/DX = 0.0 ! ! D44 D(11,14,16,8) -113.7487 -DE/DX = 0.0 ! ! D45 D(15,14,16,8) 90.6012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.434436 -0.240424 0.134963 2 1 0 3.570872 0.045388 -0.484929 3 1 0 4.698415 -1.306302 0.092678 4 6 0 4.824744 0.525585 1.216784 5 1 0 5.391288 0.059207 2.038726 6 6 0 4.705171 1.917780 1.198402 7 1 0 5.181378 2.495224 2.007008 8 6 0 4.192793 2.577604 0.097619 9 1 0 3.392902 2.132602 -0.513762 10 1 0 4.270952 3.671435 0.027186 11 6 0 5.714918 0.575809 -1.343837 12 1 0 6.588743 0.104941 -0.870588 13 1 0 5.215494 -0.029285 -2.115138 14 6 0 5.596590 1.953513 -1.361932 15 1 0 5.002855 2.444197 -2.147553 16 1 0 6.376517 2.578533 -0.903394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098894 1.852579 0.000000 4 C 1.381828 2.167628 2.152994 0.000000 5 H 2.151664 3.111742 2.476245 1.101848 0.000000 6 C 2.421166 2.761538 3.408427 1.397442 2.152021 7 H 3.397977 3.847750 4.283633 2.152004 2.445250 8 C 2.828616 2.671754 3.916683 2.421296 3.398031 9 H 2.671496 2.094986 3.728028 2.761787 3.848079 10 H 3.916757 3.728350 4.996486 3.408548 4.283647 11 C 2.119604 2.369810 2.576664 2.711404 3.437055 12 H 2.402384 3.042996 2.548103 2.765097 3.146442 13 H 2.391148 2.316881 2.602421 3.400334 4.158524 14 C 2.899079 2.917809 3.680897 3.047048 3.898079 15 H 3.569338 3.251027 4.379219 3.877056 4.833631 16 H 3.577203 3.803101 4.347428 3.334329 3.996717 6 7 8 9 10 6 C 0.000000 7 H 1.101843 0.000000 8 C 1.381891 2.151710 0.000000 9 H 2.167880 3.111981 1.100745 0.000000 10 H 2.153044 2.476296 1.098879 1.852459 0.000000 11 C 3.046876 3.898330 2.898593 2.916228 3.680712 12 H 3.333909 3.996835 3.576600 3.801596 4.347187 13 H 3.876989 4.833880 3.569045 3.249616 4.379160 14 C 2.711313 3.437384 2.119062 2.368059 2.576474 15 H 3.400168 4.158708 2.390563 2.314803 2.602169 16 H 2.765418 3.147338 2.402223 3.041813 2.548296 11 12 13 14 15 11 C 0.000000 12 H 1.099659 0.000000 13 H 1.100213 1.858153 0.000000 14 C 1.382895 2.154763 2.155004 0.000000 15 H 2.154964 3.101258 2.482817 1.100223 0.000000 16 H 2.154671 2.482896 3.101131 1.099633 1.858205 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 -0.386213 1.413759 0.512303 2 1 0 -0.092125 1.047540 1.507839 3 1 0 -0.276291 2.497836 0.369959 4 6 0 -1.256228 0.696757 -0.286715 5 1 0 -1.844703 1.219643 -1.057661 6 6 0 -1.253935 -0.700683 -0.286597 7 1 0 -1.841344 -1.225605 -1.056965 8 6 0 -0.381311 -1.414853 0.512220 9 1 0 -0.087048 -1.047440 1.507236 10 1 0 -0.268289 -2.498644 0.370239 11 6 0 1.454953 0.693658 -0.252081 12 1 0 1.298799 1.243419 -1.191565 13 1 0 1.998878 1.244560 0.529662 14 6 0 1.457132 -0.689235 -0.251997 15 1 0 2.002654 -1.238254 0.529972 16 1 0 1.303086 -1.239474 -1.191518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762909 3.8582154 2.4540403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169148 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890076 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165102 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169110 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897615 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895376 0.000000 0.000000 0.000000 14 C 0.000000 4.212113 0.000000 0.000000 15 H 0.000000 0.000000 0.895389 0.000000 16 H 0.000000 0.000000 0.000000 0.891995 Mulliken charges: 1 1 C -0.169148 2 H 0.109924 3 H 0.102382 4 C -0.165102 5 H 0.121450 6 C -0.165135 7 H 0.121454 8 C -0.169110 9 H 0.109930 10 H 0.102385 11 C -0.212152 12 H 0.107996 13 H 0.104624 14 C -0.212113 15 H 0.104611 16 H 0.108005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043158 4 C -0.043652 6 C -0.043681 8 C 0.043204 11 C 0.000468 14 C 0.000503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0007 Z= 0.1266 Tot= 0.5605 N-N= 1.421984332956D+02 E-N=-2.403645583470D+02 KE=-2.140086143311D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C6H10|NK2413|21-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,4.4344357057,-0.2404244606,0.1349629399|H,3.570872311,0.0 453877169,-0.4849291248|H,4.6984146785,-1.3063021143,0.0926779382|C,4. 8247435502,0.5255848913,1.2167841843|H,5.3912882999,0.0592068265,2.038 7260421|C,4.7051709512,1.9177800701,1.1984020489|H,5.1813781925,2.4952 240964,2.0070081536|C,4.1927930755,2.5776039853,0.0976189611|H,3.39290 20322,2.1326019372,-0.5137623368|H,4.2709523362,3.6714347231,0.0271861 394|C,5.7149179796,0.5758089111,-1.3438366476|H,6.5887429877,0.1049408 766,-0.8705882674|H,5.2154942604,-0.029284848,-2.115138166|C,5.5965898 291,1.9535129405,-1.3619321556|H,5.002855155,2.4441972872,-2.147552729 1|H,6.3765168256,2.5785328707,-0.9033936603||Version=EM64W-G09RevD.01| State=1-A|HF=0.1116548|RMSD=3.663e-009|RMSF=2.036e-005|Dipole=0.026522 8,-0.0005459,-0.2189066|PG=C01 [X(C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 11:14:43 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.4344357057,-0.2404244606,0.1349629399 H,0,3.570872311,0.0453877169,-0.4849291248 H,0,4.6984146785,-1.3063021143,0.0926779382 C,0,4.8247435502,0.5255848913,1.2167841843 H,0,5.3912882999,0.0592068265,2.0387260421 C,0,4.7051709512,1.9177800701,1.1984020489 H,0,5.1813781925,2.4952240964,2.0070081536 C,0,4.1927930755,2.5776039853,0.0976189611 H,0,3.3929020322,2.1326019372,-0.5137623368 H,0,4.2709523362,3.6714347231,0.0271861394 C,0,5.7149179796,0.5758089111,-1.3438366476 H,0,6.5887429877,0.1049408766,-0.8705882674 H,0,5.2154942604,-0.029284848,-2.115138166 C,0,5.5965898291,1.9535129405,-1.3619321556 H,0,5.002855155,2.4441972872,-2.1475527291 H,0,6.3765168256,2.5785328707,-0.9033936603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.4024 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3698 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(8,16) 2.4022 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.3681 calculate D2E/DX2 analytically ! ! R14 R(9,16) 3.0418 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7483 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2341 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 115.4967 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9975 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 84.7166 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 89.6968 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 63.4134 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.6438 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.1846 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3911 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3899 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1909 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.6432 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.2549 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 119.998 calculate D2E/DX2 analytically ! ! A16 A(6,8,16) 89.7173 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.7401 calculate D2E/DX2 analytically ! ! A18 A(10,8,16) 84.7357 calculate D2E/DX2 analytically ! ! A19 A(8,9,14) 63.4659 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 117.847 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 73.7576 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6451 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.2719 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.014 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 119.9934 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 61.9081 calculate D2E/DX2 analytically ! ! A27 A(9,14,11) 98.6433 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 73.7299 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 119.9888 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 120.0074 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 115.2782 calculate D2E/DX2 analytically ! ! A32 A(8,16,14) 61.8874 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -102.3121 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 100.2601 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) -6.1407 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 155.6229 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -34.6583 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.6419 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 169.0769 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,5) -84.3622 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,6) 85.3566 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) 13.5137 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,11) 128.4544 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,11) -111.374 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 13.8015 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 124.2273 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) -116.9323 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.8924 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.02 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0483 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.8241 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 34.597 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -169.1035 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,16) -85.3492 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -155.6556 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6439 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,16) 84.3982 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) -100.2383 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,14) 102.2995 calculate D2E/DX2 analytically ! ! D28 D(6,8,16,14) 111.3722 calculate D2E/DX2 analytically ! ! D29 D(10,8,16,14) -128.459 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 116.9191 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,15) -124.2451 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,1) -6.3616 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,1) -90.5988 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,1) 113.7381 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,9) -0.0208 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,15) -76.1659 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,16) 129.3305 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,9) -129.3282 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5268 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0232 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,9) 76.1573 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0122 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.4914 calculate D2E/DX2 analytically ! ! D44 D(11,14,16,8) -113.7487 calculate D2E/DX2 analytically ! ! D45 D(15,14,16,8) 90.6012 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 4.434436 -0.240424 0.134963 2 1 0 3.570872 0.045388 -0.484929 3 1 0 4.698415 -1.306302 0.092678 4 6 0 4.824744 0.525585 1.216784 5 1 0 5.391288 0.059207 2.038726 6 6 0 4.705171 1.917780 1.198402 7 1 0 5.181378 2.495224 2.007008 8 6 0 4.192793 2.577604 0.097619 9 1 0 3.392902 2.132602 -0.513762 10 1 0 4.270952 3.671435 0.027186 11 6 0 5.714918 0.575809 -1.343837 12 1 0 6.588743 0.104941 -0.870588 13 1 0 5.215494 -0.029285 -2.115138 14 6 0 5.596590 1.953513 -1.361932 15 1 0 5.002855 2.444197 -2.147553 16 1 0 6.376517 2.578533 -0.903394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098894 1.852579 0.000000 4 C 1.381828 2.167628 2.152994 0.000000 5 H 2.151664 3.111742 2.476245 1.101848 0.000000 6 C 2.421166 2.761538 3.408427 1.397442 2.152021 7 H 3.397977 3.847750 4.283633 2.152004 2.445250 8 C 2.828616 2.671754 3.916683 2.421296 3.398031 9 H 2.671496 2.094986 3.728028 2.761787 3.848079 10 H 3.916757 3.728350 4.996486 3.408548 4.283647 11 C 2.119604 2.369810 2.576664 2.711404 3.437055 12 H 2.402384 3.042996 2.548103 2.765097 3.146442 13 H 2.391148 2.316881 2.602421 3.400334 4.158524 14 C 2.899079 2.917809 3.680897 3.047048 3.898079 15 H 3.569338 3.251027 4.379219 3.877056 4.833631 16 H 3.577203 3.803101 4.347428 3.334329 3.996717 6 7 8 9 10 6 C 0.000000 7 H 1.101843 0.000000 8 C 1.381891 2.151710 0.000000 9 H 2.167880 3.111981 1.100745 0.000000 10 H 2.153044 2.476296 1.098879 1.852459 0.000000 11 C 3.046876 3.898330 2.898593 2.916228 3.680712 12 H 3.333909 3.996835 3.576600 3.801596 4.347187 13 H 3.876989 4.833880 3.569045 3.249616 4.379160 14 C 2.711313 3.437384 2.119062 2.368059 2.576474 15 H 3.400168 4.158708 2.390563 2.314803 2.602169 16 H 2.765418 3.147338 2.402223 3.041813 2.548296 11 12 13 14 15 11 C 0.000000 12 H 1.099659 0.000000 13 H 1.100213 1.858153 0.000000 14 C 1.382895 2.154763 2.155004 0.000000 15 H 2.154964 3.101258 2.482817 1.100223 0.000000 16 H 2.154671 2.482896 3.101131 1.099633 1.858205 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 -0.386213 1.413759 0.512303 2 1 0 -0.092125 1.047540 1.507839 3 1 0 -0.276291 2.497836 0.369959 4 6 0 -1.256228 0.696757 -0.286715 5 1 0 -1.844703 1.219643 -1.057661 6 6 0 -1.253935 -0.700683 -0.286597 7 1 0 -1.841344 -1.225605 -1.056965 8 6 0 -0.381311 -1.414853 0.512220 9 1 0 -0.087048 -1.047440 1.507236 10 1 0 -0.268289 -2.498644 0.370239 11 6 0 1.454953 0.693658 -0.252081 12 1 0 1.298799 1.243419 -1.191565 13 1 0 1.998878 1.244560 0.529662 14 6 0 1.457132 -0.689235 -0.251997 15 1 0 2.002654 -1.238254 0.529972 16 1 0 1.303086 -1.239474 -1.191518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762909 3.8582154 2.4540403 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 142.1984332956 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\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_BUTADIENE_ETHENE.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) = 0.111654756805 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.09D-08 Max=3.52D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.04D-09 Max=4.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169148 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890076 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165102 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169110 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897615 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895376 0.000000 0.000000 0.000000 14 C 0.000000 4.212113 0.000000 0.000000 15 H 0.000000 0.000000 0.895389 0.000000 16 H 0.000000 0.000000 0.000000 0.891995 Mulliken charges: 1 1 C -0.169148 2 H 0.109924 3 H 0.102382 4 C -0.165102 5 H 0.121450 6 C -0.165135 7 H 0.121454 8 C -0.169110 9 H 0.109930 10 H 0.102385 11 C -0.212152 12 H 0.107996 13 H 0.104624 14 C -0.212113 15 H 0.104611 16 H 0.108005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043158 4 C -0.043652 6 C -0.043681 8 C 0.043204 11 C 0.000468 14 C 0.000503 APT charges: 1 1 C -0.032787 2 H 0.044898 3 H 0.067306 4 C -0.168935 5 H 0.101510 6 C -0.168949 7 H 0.101522 8 C -0.032821 9 H 0.044898 10 H 0.067354 11 C -0.129070 12 H 0.052419 13 H 0.064625 14 C -0.129052 15 H 0.064603 16 H 0.052440 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079417 4 C -0.067424 6 C -0.067428 8 C 0.079431 11 C -0.012025 14 C -0.012009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0007 Z= 0.1266 Tot= 0.5605 N-N= 1.421984332956D+02 E-N=-2.403645583469D+02 KE=-2.140086143303D+01 Exact polarizability: 66.761 -0.014 74.365 8.392 0.012 41.029 Approx polarizability: 55.345 -0.013 63.273 7.300 0.011 28.364 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 --- -956.1271 -2.9993 -1.8929 -0.0201 -0.0032 0.0270 Low frequencies --- 3.8125 147.2437 246.6567 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3290992 1.4057525 1.2371745 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 -- -956.1271 147.2436 246.6567 Red. masses -- 6.2260 1.9527 4.8562 Frc consts -- 3.3534 0.0249 0.1741 IR Inten -- 5.6222 0.2691 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 3 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 5 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.10 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 13 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 16 1 0.22 0.06 -0.09 0.22 -0.23 0.29 -0.19 0.27 -0.02 4 5 6 A A A Frequencies -- 272.3535 389.5255 422.0373 Red. masses -- 2.8224 2.8252 2.0645 Frc consts -- 0.1233 0.2526 0.2167 IR Inten -- 0.4652 0.0430 2.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.15 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 3 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 4 6 0.17 0.00 -0.09 0.10 0.00 0.06 -0.11 -0.03 0.12 5 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.01 -0.35 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 12 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 15 1 -0.03 0.00 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 16 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 7 8 9 A A A Frequencies -- 505.9744 629.5951 685.3775 Red. masses -- 3.5556 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8489 0.5522 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.01 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 -0.18 -0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 3 1 -0.15 0.01 0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 -0.02 -0.09 0.11 -0.11 0.12 0.01 0.00 0.02 5 1 0.25 -0.06 -0.25 0.24 -0.03 0.06 0.03 0.00 0.00 6 6 -0.07 -0.02 0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 -0.07 0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 -0.09 0.48 -0.19 -0.01 0.03 0.01 10 1 0.15 0.01 -0.24 0.13 0.05 0.31 0.00 0.00 0.05 11 6 0.26 0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 13 1 0.24 0.03 -0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 14 6 -0.26 0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 0.03 0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 16 1 -0.24 0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4209 816.6932 876.3167 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2587 0.3658 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 2 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 3 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 4 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 5 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 6 6 -0.05 0.00 0.04 0.07 0.02 -0.03 0.01 0.00 0.00 7 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 12 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 13 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1156 923.2054 938.4292 Red. masses -- 1.2155 1.1517 1.0717 Frc consts -- 0.6011 0.5783 0.5561 IR Inten -- 2.3224 29.1916 0.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 2 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.03 3 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 4 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 5 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.05 0.00 -0.02 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 13 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.23 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3512 992.4988 1046.3671 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6416 2.4832 1.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 2 1 0.17 -0.01 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 3 1 -0.16 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 4 6 -0.11 0.02 0.08 -0.03 0.03 0.03 0.01 0.00 0.00 5 1 0.49 -0.04 -0.42 0.02 -0.13 -0.13 0.04 0.02 -0.01 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 10 1 0.15 0.02 -0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 15 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.4987 1100.5775 1101.0976 Red. masses -- 1.5750 1.2107 1.3556 Frc consts -- 1.0995 0.8641 0.9683 IR Inten -- 0.1024 34.3038 0.9841 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.07 -0.03 -0.05 0.04 -0.06 -0.02 2 1 -0.37 -0.22 -0.02 -0.37 0.08 0.13 -0.18 0.17 0.13 3 1 0.21 0.11 0.36 -0.32 0.04 0.12 -0.33 -0.01 -0.04 4 6 0.02 -0.06 0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 5 1 0.01 -0.21 -0.02 0.01 -0.02 0.00 0.00 0.14 0.04 6 6 -0.01 -0.06 -0.08 0.00 0.02 0.03 0.02 0.03 0.01 7 1 -0.01 -0.21 0.02 0.01 0.07 -0.01 0.00 0.13 -0.04 8 6 -0.04 0.09 0.05 0.05 0.01 -0.04 -0.06 -0.06 0.03 9 1 0.37 -0.22 0.02 -0.30 -0.02 0.08 0.30 0.19 -0.16 10 1 -0.21 0.11 -0.36 -0.20 -0.04 0.12 0.42 0.01 -0.01 11 6 0.04 -0.01 -0.01 0.05 -0.01 -0.03 0.07 -0.01 -0.02 12 1 -0.20 0.01 0.04 -0.39 0.11 0.12 -0.24 0.02 0.05 13 1 -0.12 0.04 0.06 -0.35 0.10 0.17 -0.22 0.08 0.10 14 6 -0.04 -0.01 0.01 0.03 0.00 -0.02 -0.08 -0.02 0.03 15 1 0.12 0.04 -0.06 -0.26 -0.07 0.13 0.32 0.11 -0.16 16 1 0.19 0.01 -0.04 -0.30 -0.10 0.10 0.36 0.06 -0.09 22 23 24 A A A Frequencies -- 1170.6381 1208.3430 1268.0231 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0807 0.2400 0.4082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 3 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 5 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.12 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6997 1370.8455 1393.0671 Red. masses -- 1.1968 1.2482 1.1026 Frc consts -- 1.2922 1.3820 1.2607 IR Inten -- 0.0221 0.4073 0.7241 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 2 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 3 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 4 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 5 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 6 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.02 -0.40 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 0.38 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 13 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.16 -0.11 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 -0.02 0.26 0.17 0.02 0.16 0.11 16 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6183 1484.0810 1540.6802 Red. masses -- 1.1157 1.8388 3.7970 Frc consts -- 1.2803 2.3862 5.3103 IR Inten -- 0.2999 0.9724 3.6782 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 -0.08 -0.17 -0.04 0.02 0.42 0.07 0.19 -0.02 -0.08 3 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 4 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 5 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.05 6 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 7 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.06 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.08 -0.17 0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 10 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 13 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7239 1720.5327 3144.6235 Red. masses -- 6.6526 8.8686 1.0978 Frc consts -- 11.1910 15.4678 6.3963 IR Inten -- 3.8903 0.0620 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 2 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 3 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 4 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 -0.07 -0.01 0.01 0.05 -0.04 0.06 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 8 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.06 0.21 0.09 -0.12 -0.17 0.01 0.05 0.06 0.16 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.08 0.01 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 13 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.24 0.26 0.34 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.05 -0.03 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.2252 3150.6808 3174.1645 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3912 6.3832 6.5813 IR Inten -- 3.0233 0.7838 7.6281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 -0.01 0.03 -0.04 0.00 0.00 0.00 2 1 0.16 -0.18 0.54 0.13 -0.15 0.44 0.00 0.00 -0.02 3 1 -0.04 -0.31 0.02 -0.03 -0.27 0.02 0.01 0.05 -0.01 4 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.14 0.13 -0.19 -0.18 0.16 -0.23 0.03 -0.03 0.04 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.13 -0.12 -0.17 0.19 0.17 0.25 0.04 0.03 0.05 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.15 0.17 0.51 -0.14 -0.16 -0.47 0.00 0.00 -0.01 10 1 -0.04 0.29 0.02 0.04 -0.29 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 0.00 0.01 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 13 1 -0.02 -0.02 -0.03 0.08 0.09 0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.03 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 16 1 -0.01 -0.02 -0.03 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5883 3183.4515 3187.1874 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4431 6.4835 6.2880 IR Inten -- 12.3808 42.2135 18.2671 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 0.01 2 1 0.08 -0.08 0.26 0.07 -0.07 0.22 -0.02 0.03 -0.06 3 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 4 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.33 -0.29 0.43 0.35 -0.31 0.45 -0.04 0.04 -0.06 6 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 -0.02 -0.03 -0.06 10 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 13 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.19 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 -0.01 0.01 -0.01 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8908 3197.8633 3198.5462 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3558 6.3323 IR Inten -- 2.0429 4.6021 40.6757 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 0.08 -0.11 0.26 0.09 -0.13 0.30 -0.06 0.08 -0.19 3 1 0.05 0.47 -0.07 0.07 0.62 -0.09 -0.03 -0.33 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.03 -0.01 9 1 -0.07 -0.10 -0.24 0.08 0.12 0.28 0.07 0.10 0.24 10 1 -0.05 0.44 0.06 0.06 -0.59 -0.08 0.04 -0.42 -0.06 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 12 1 0.05 -0.16 0.29 -0.02 0.05 -0.09 0.06 -0.19 0.33 13 1 -0.14 -0.14 -0.21 0.06 0.06 0.08 -0.18 -0.18 -0.27 14 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 0.22 0.02 -0.02 0.03 0.19 -0.18 0.27 16 1 -0.05 -0.17 -0.30 0.00 -0.01 -0.02 -0.06 -0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.39059 467.76580 735.41630 X 0.99964 -0.00067 0.02693 Y 0.00067 1.00000 0.00004 Z -0.02693 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18516 0.11778 Rotational constants (GHZ): 4.37629 3.85822 2.45404 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.2 (Joules/Mol) 88.86763 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.88 391.86 560.44 607.22 (Kelvin) 727.98 905.85 986.10 1049.47 1175.04 1260.82 1318.08 1328.29 1350.19 1416.26 1427.98 1505.49 1566.10 1583.48 1584.23 1684.29 1738.53 1824.40 1947.67 1972.34 2004.31 2007.98 2135.26 2216.69 2431.13 2475.46 4524.41 4531.03 4533.12 4566.91 4567.52 4580.27 4585.65 4598.17 4601.01 4601.99 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.990 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 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 0.208208D-51 -51.681502 -119.001056 Total V=0 0.287636D+14 13.458843 30.990132 Vib (Bot) 0.528347D-64 -64.277081 -148.003448 Vib (Bot) 1 0.137818D+01 0.139307 0.320767 Vib (Bot) 2 0.792515D+00 -0.100992 -0.232544 Vib (Bot) 3 0.708744D+00 -0.149511 -0.344261 Vib (Bot) 4 0.461053D+00 -0.336249 -0.774241 Vib (Bot) 5 0.415403D+00 -0.381530 -0.878505 Vib (Bot) 6 0.323099D+00 -0.490665 -1.129798 Vib (V=0) 0.729901D+01 0.863264 1.987739 Vib (V=0) 1 0.196608D+01 0.293601 0.676042 Vib (V=0) 2 0.143706D+01 0.157475 0.362599 Vib (V=0) 3 0.136736D+01 0.135884 0.312884 Vib (V=0) 4 0.118013D+01 0.071928 0.165621 Vib (V=0) 5 0.115005D+01 0.060715 0.139802 Vib (V=0) 6 0.109531D+01 0.039537 0.091036 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129782 11.811759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015968 -0.000025621 -0.000013557 2 1 0.000044459 0.000005531 -0.000041068 3 1 -0.000005754 0.000005208 -0.000007698 4 6 0.000042165 -0.000011096 0.000001930 5 1 -0.000007289 -0.000000061 0.000007092 6 6 -0.000032772 0.000064503 -0.000004662 7 1 0.000006010 0.000005977 -0.000004906 8 6 0.000019260 -0.000025289 0.000032286 9 1 -0.000033631 -0.000010063 0.000019657 10 1 0.000004898 0.000005593 0.000001812 11 6 -0.000013360 -0.000037791 0.000013153 12 1 -0.000015522 0.000014199 0.000000584 13 1 -0.000018041 0.000000244 0.000012399 14 6 0.000022369 0.000001579 -0.000018557 15 1 0.000008547 0.000001966 -0.000009654 16 1 -0.000005372 0.000005120 0.000011189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064503 RMS 0.000020361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043867 RMS 0.000011271 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 --- -0.12097 0.00263 0.01051 0.01120 0.01228 Eigenvalues --- 0.01327 0.01451 0.01629 0.01713 0.01917 Eigenvalues --- 0.02361 0.02511 0.02808 0.03257 0.03579 Eigenvalues --- 0.03652 0.04761 0.05147 0.05436 0.05944 Eigenvalues --- 0.07276 0.08208 0.08644 0.09061 0.11085 Eigenvalues --- 0.11600 0.11628 0.16389 0.27506 0.29404 Eigenvalues --- 0.29805 0.33233 0.35404 0.35844 0.36056 Eigenvalues --- 0.36281 0.36459 0.36943 0.46062 0.60169 Eigenvalues --- 0.61681 0.73074 Eigenvectors required to have negative eigenvalues: R12 R4 R13 A19 R5 1 -0.28712 -0.26291 -0.23306 -0.22962 -0.21864 A32 A3 D43 A7 D39 1 -0.20626 0.20390 0.20357 -0.19928 -0.19666 Angle between quadratic step and forces= 53.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030487 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R2 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07659 R3 2.61128 0.00004 0.00000 0.00006 0.00006 2.61134 R4 4.53985 -0.00002 0.00000 -0.00045 -0.00045 4.53940 R5 4.47829 -0.00004 0.00000 -0.00201 -0.00201 4.47628 R6 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.64078 0.00004 0.00000 0.00007 0.00007 2.64085 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.61140 -0.00004 0.00000 -0.00006 -0.00006 2.61134 R10 2.08011 0.00001 0.00000 0.00004 0.00004 2.08015 R11 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R12 4.53954 0.00000 0.00000 -0.00014 -0.00014 4.53940 R13 4.47498 0.00003 0.00000 0.00130 0.00130 4.47628 R14 5.74819 0.00000 0.00000 0.00071 0.00071 5.74891 R15 2.07806 -0.00001 0.00000 -0.00004 -0.00004 2.07801 R16 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R17 2.61329 0.00001 0.00000 0.00004 0.00004 2.61333 R18 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R19 2.07801 0.00001 0.00000 0.00001 0.00001 2.07801 A1 2.00274 -0.00001 0.00000 -0.00009 -0.00009 2.00265 A2 2.11593 0.00001 0.00000 0.00021 0.00021 2.11615 A3 2.01580 -0.00001 0.00000 -0.00074 -0.00074 2.01506 A4 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A5 1.47858 0.00000 0.00000 0.00022 0.00022 1.47880 A6 1.56550 0.00000 0.00000 0.00013 0.00013 1.56563 A7 1.10677 0.00000 0.00000 0.00055 0.00055 1.10732 A8 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A9 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A10 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A11 2.06629 0.00001 0.00000 0.00005 0.00005 2.06635 A12 2.11518 -0.00002 0.00000 -0.00011 -0.00011 2.11507 A13 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A14 2.11630 0.00000 0.00000 -0.00015 -0.00015 2.11615 A15 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A16 1.56586 0.00000 0.00000 -0.00023 -0.00023 1.56563 A17 2.00259 0.00000 0.00000 0.00005 0.00005 2.00265 A18 1.47892 0.00000 0.00000 -0.00011 -0.00011 1.47880 A19 1.10769 0.00000 0.00000 -0.00037 -0.00037 1.10732 A20 2.05682 0.00001 0.00000 0.00029 0.00029 2.05711 A21 1.28731 -0.00001 0.00000 -0.00020 -0.00020 1.28711 A22 1.72168 0.00000 0.00000 -0.00008 -0.00008 1.72161 A23 2.01187 0.00001 0.00000 0.00012 0.00012 2.01199 A24 2.09464 -0.00001 0.00000 -0.00009 -0.00009 2.09455 A25 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A26 1.08050 -0.00001 0.00000 -0.00012 -0.00012 1.08038 A27 1.72165 0.00000 0.00000 -0.00004 -0.00004 1.72161 A28 1.28683 0.00001 0.00000 0.00028 0.00028 1.28711 A29 2.09420 -0.00001 0.00000 0.00004 0.00004 2.09424 A30 2.09452 0.00001 0.00000 0.00003 0.00003 2.09455 A31 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A32 1.08014 0.00002 0.00000 0.00025 0.00025 1.08038 D1 -1.78568 0.00001 0.00000 0.00016 0.00016 -1.78552 D2 1.74987 -0.00001 0.00000 -0.00024 -0.00024 1.74962 D3 -0.10718 0.00000 0.00000 0.00001 0.00001 -0.10717 D4 2.71613 0.00001 0.00000 0.00038 0.00038 2.71651 D5 -0.60490 0.00001 0.00000 0.00071 0.00071 -0.60419 D6 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D7 2.95095 0.00000 0.00000 0.00031 0.00031 2.95126 D8 -1.47240 0.00000 0.00000 -0.00035 -0.00035 -1.47275 D9 1.48975 0.00001 0.00000 -0.00002 -0.00002 1.48973 D10 0.23586 0.00000 0.00000 -0.00004 -0.00004 0.23582 D11 2.24195 -0.00001 0.00000 -0.00012 -0.00012 2.24183 D12 -1.94384 0.00000 0.00000 -0.00012 -0.00012 -1.94396 D13 0.24088 0.00000 0.00000 0.00009 0.00009 0.24097 D14 2.16818 0.00000 0.00000 0.00010 0.00010 2.16827 D15 -2.04085 0.00000 0.00000 0.00007 0.00007 -2.04078 D16 -2.96518 0.00001 0.00000 0.00052 0.00052 -2.96467 D17 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D18 -0.00084 0.00001 0.00000 0.00084 0.00084 0.00000 D19 2.96399 0.00001 0.00000 0.00068 0.00068 2.96467 D20 0.60383 0.00000 0.00000 0.00036 0.00036 0.60419 D21 -2.95141 0.00000 0.00000 0.00016 0.00016 -2.95126 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-0.00041 -0.00041 0.00000 D41 1.32920 0.00000 0.00000 0.00009 0.00009 1.32929 D42 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D43 -2.69638 -0.00001 0.00000 -0.00041 -0.00041 -2.69679 D44 -1.98529 0.00000 0.00000 0.00018 0.00018 -1.98511 D45 1.58129 0.00000 0.00000 -0.00001 -0.00001 1.58128 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.119334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,12) 2.4024 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3698 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3974 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,16) 2.4022 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3681 -DE/DX = 0.0 ! ! R14 R(9,16) 3.0418 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7483 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2341 -DE/DX = 0.0 ! ! A3 A(2,1,12) 115.4967 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9975 -DE/DX = 0.0 ! ! A5 A(3,1,12) 84.7166 -DE/DX = 0.0 ! ! A6 A(4,1,12) 89.6968 -DE/DX = 0.0 ! ! A7 A(1,2,11) 63.4134 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6438 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.1846 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3911 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3899 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1909 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6432 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.2549 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.998 -DE/DX = 0.0 ! ! A16 A(6,8,16) 89.7173 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7401 -DE/DX = 0.0 ! ! A18 A(10,8,16) 84.7357 -DE/DX = 0.0 ! ! A19 A(8,9,14) 63.4659 -DE/DX = 0.0 ! ! A20 A(2,11,12) 117.847 -DE/DX = 0.0 ! ! A21 A(2,11,13) 73.7576 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6451 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2719 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.014 -DE/DX = 0.0 ! ! A25 A(13,11,14) 119.9934 -DE/DX = 0.0 ! ! A26 A(1,12,11) 61.9081 -DE/DX = 0.0 ! ! A27 A(9,14,11) 98.6433 -DE/DX = 0.0 ! ! A28 A(9,14,15) 73.7299 -DE/DX = 0.0 ! ! A29 A(11,14,15) 119.9888 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.0074 -DE/DX = 0.0 ! ! A31 A(15,14,16) 115.2782 -DE/DX = 0.0 ! ! A32 A(8,16,14) 61.8874 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -102.3121 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 100.2601 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -6.1407 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 155.6229 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -34.6583 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.6419 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 169.0769 -DE/DX = 0.0 ! ! D8 D(12,1,4,5) -84.3622 -DE/DX = 0.0 ! ! D9 D(12,1,4,6) 85.3566 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) 13.5137 -DE/DX = 0.0 ! ! D11 D(3,1,12,11) 128.4544 -DE/DX = 0.0 ! ! D12 D(4,1,12,11) -111.374 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 13.8015 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 124.2273 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) -116.9323 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.8924 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.02 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0483 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.8241 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 34.597 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -169.1035 -DE/DX = 0.0 ! ! D22 D(4,6,8,16) -85.3492 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6556 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6439 -DE/DX = 0.0 ! ! D25 D(7,6,8,16) 84.3982 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) -100.2383 -DE/DX = 0.0 ! ! D27 D(10,8,9,14) 102.2995 -DE/DX = 0.0 ! ! D28 D(6,8,16,14) 111.3722 -DE/DX = 0.0 ! ! D29 D(10,8,16,14) -128.459 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.9191 -DE/DX = 0.0 ! ! D31 D(8,9,14,15) -124.2451 -DE/DX = 0.0 ! ! D32 D(2,11,12,1) -6.3616 -DE/DX = 0.0 ! ! D33 D(13,11,12,1) -90.5988 -DE/DX = 0.0 ! ! D34 D(14,11,12,1) 113.7381 -DE/DX = 0.0 ! ! D35 D(2,11,14,9) -0.0208 -DE/DX = 0.0 ! ! D36 D(2,11,14,15) -76.1659 -DE/DX = 0.0 ! ! D37 D(2,11,14,16) 129.3305 -DE/DX = 0.0 ! ! D38 D(12,11,14,9) -129.3282 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5268 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0232 -DE/DX = 0.0 ! ! D41 D(13,11,14,9) 76.1573 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0122 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.4914 -DE/DX = 0.0 ! ! D44 D(11,14,16,8) -113.7487 -DE/DX = 0.0 ! ! 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 11:14:46 2016.