Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cy cloaddition\diels_alder_ts_opt_HOME.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77185 0.54511 0.07734 C -1.55026 -0.53955 0.07734 H -1.23048 1.55076 0.07734 H -2.6456 -0.46764 0.07734 H -1.15337 -1.56292 0.07735 C 0.67761 0.54511 0.07734 C 1.45602 -0.53955 0.07734 H 1.13624 1.55076 0.07735 H 2.55136 -0.46764 0.07734 H 1.05913 -1.56292 0.07734 C -0.95142 -1.34103 1.91141 C 0.36862 -1.22644 1.86221 H -1.61996 -0.47342 1.99203 H -1.46482 -2.31122 1.87483 H 1.03716 -2.09405 1.78158 H 0.88202 -0.25625 1.89879 Add virtual bond connecting atoms C11 and H5 Dist= 3.51D+00. Add virtual bond connecting atoms C12 and H10 Dist= 3.67D+00. Add virtual bond connecting atoms H13 and C2 Dist= 3.62D+00. Add virtual bond connecting atoms H15 and H10 Dist= 3.37D+00. Add virtual bond connecting atoms H16 and C7 Dist= 3.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1053 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.9171 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.8584 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1053 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.9306 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.9431 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.7852 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8193 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.6653 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5154 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.909 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.1366 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 89.6087 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.9544 calculate D2E/DX2 analytically ! ! A8 A(4,2,13) 87.7916 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 92.5966 calculate D2E/DX2 analytically ! ! A10 A(2,5,11) 85.8699 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 125.6653 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 114.5154 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.909 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 123.1366 calculate D2E/DX2 analytically ! ! A16 A(6,7,16) 72.9886 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.9544 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 106.6818 calculate D2E/DX2 analytically ! ! A19 A(10,7,16) 91.6793 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 88.1115 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 106.3695 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 94.6967 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 95.7742 calculate D2E/DX2 analytically ! ! A24 A(5,11,14) 79.0975 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A28 A(10,12,11) 111.8946 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 90.9999 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(2,13,11) 82.9528 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 88.7354 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -87.1543 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) 92.8457 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.9999 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,11) 81.6707 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,11) -98.3293 calculate D2E/DX2 analytically ! ! D13 D(13,2,5,11) -9.5579 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,11) -106.7526 calculate D2E/DX2 analytically ! ! D15 D(4,2,13,11) 131.2933 calculate D2E/DX2 analytically ! ! D16 D(5,2,13,11) 16.4022 calculate D2E/DX2 analytically ! ! D17 D(2,5,11,12) -106.6795 calculate D2E/DX2 analytically ! ! D18 D(2,5,11,13) 16.919 calculate D2E/DX2 analytically ! ! D19 D(2,5,11,14) 130.8769 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) -180.0 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,16) -80.6116 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) 99.3883 calculate D2E/DX2 analytically ! ! D26 D(6,7,10,12) -66.7877 calculate D2E/DX2 analytically ! ! D27 D(6,7,10,15) -95.749 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,12) 113.2123 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,15) 84.251 calculate D2E/DX2 analytically ! ! D30 D(16,7,10,12) 3.9196 calculate D2E/DX2 analytically ! ! D31 D(16,7,10,15) -25.0416 calculate D2E/DX2 analytically ! ! D32 D(6,7,16,12) 117.3139 calculate D2E/DX2 analytically ! ! D33 D(9,7,16,12) -123.6501 calculate D2E/DX2 analytically ! ! D34 D(10,7,16,12) -6.9444 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,11) 119.2305 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,16) -6.8998 calculate D2E/DX2 analytically ! ! D37 D(5,11,12,10) -6.3425 calculate D2E/DX2 analytically ! ! D38 D(5,11,12,15) -80.0506 calculate D2E/DX2 analytically ! ! D39 D(5,11,12,16) 99.9498 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,10) -106.2907 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,10) 73.7079 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! ! D46 D(5,11,13,2) -9.64 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,2) 89.7281 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,2) -90.2707 calculate D2E/DX2 analytically ! ! D49 D(10,12,16,7) 3.9151 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,7) -113.1177 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,7) 66.8827 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771852 0.545108 0.077343 2 6 0 -1.550265 -0.539553 0.077344 3 1 0 -1.230480 1.550759 0.077342 4 1 0 -2.645597 -0.467641 0.077344 5 1 0 -1.153366 -1.562921 0.077345 6 6 0 0.677611 0.545108 0.077344 7 6 0 1.456024 -0.539553 0.077343 8 1 0 1.136239 1.550759 0.077346 9 1 0 2.551356 -0.467641 0.077344 10 1 0 1.059125 -1.562921 0.077342 11 6 0 -0.951415 -1.341032 1.911412 12 6 0 0.368623 -1.226440 1.862209 13 1 0 -1.619956 -0.473424 1.992025 14 1 0 -1.464816 -2.311220 1.874834 15 1 0 1.037163 -2.094047 1.781577 16 1 0 0.882024 -0.256253 1.898792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465055 0.000000 5 H 2.142274 1.097638 3.114635 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403926 4.102251 2.802890 8 H 2.156884 3.403926 2.366720 4.286750 3.864880 9 H 3.474100 4.102251 4.286750 5.196953 3.863237 10 H 2.792179 2.802890 3.864880 3.863237 2.212491 11 C 2.636964 2.089209 3.435717 2.645160 1.858445 12 C 2.761306 2.709186 3.668204 3.584277 2.369685 13 H 2.328668 1.917090 2.813364 2.172091 2.251823 14 H 3.445255 2.525287 4.266236 2.832666 1.971780 15 H 3.625202 3.466359 4.618575 4.371765 2.825760 16 H 2.587501 3.051878 3.323499 3.975735 3.027847 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.129925 1.097690 2.465055 0.000000 10 H 2.142274 1.097638 3.114635 1.851051 0.000000 11 C 3.094359 3.130805 4.010556 4.049200 2.730443 12 C 2.533693 2.200000 3.389367 2.919905 1.943133 13 H 3.159466 3.623814 3.919174 4.589758 3.468499 14 H 3.997446 3.860191 4.991126 4.770680 3.187665 15 H 3.162093 2.344421 4.024778 2.800427 1.785216 16 H 2.000409 1.930650 2.578291 2.479723 2.248650 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 -0.116250 1.328943 -0.219119 2 6 0 0.959169 1.097285 0.537336 3 1 0 -0.133513 2.201465 -0.897411 4 1 0 1.839965 1.751772 0.509592 5 1 0 1.034685 0.248292 1.228942 6 6 0 -1.319475 0.521234 -0.247438 7 6 0 -1.536403 -0.577958 0.478603 8 1 0 -2.098166 0.882618 -0.943652 9 1 0 -2.474116 -1.144211 0.408058 10 1 0 -0.801943 -0.984609 1.185718 11 6 0 1.499659 -0.754396 -0.265125 12 6 0 0.339197 -1.392149 -0.333319 13 1 0 1.742943 0.105304 -0.903811 14 1 0 2.295417 -1.043034 0.434617 15 1 0 0.095906 -2.251837 0.305380 16 1 0 -0.456560 -1.103513 -1.033064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6785567 3.8762451 2.4668810 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8627875705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.447761303 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-01 1.73D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.74D-02 4.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-04 2.24D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.37D-07 8.37D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-10 1.79D-06. 27 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-13 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 252 with 51 vectors. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18769 -10.18256 -10.17793 -10.17370 -10.17087 Alpha occ. eigenvalues -- -10.16375 -0.82492 -0.74917 -0.73548 -0.61730 Alpha occ. eigenvalues -- -0.58658 -0.51344 -0.48968 -0.47866 -0.44322 Alpha occ. eigenvalues -- -0.42406 -0.40495 -0.37600 -0.35143 -0.33806 Alpha occ. eigenvalues -- -0.31069 -0.21665 -0.20208 Alpha virt. eigenvalues -- -0.01940 0.03861 0.09211 0.09770 0.12293 Alpha virt. eigenvalues -- 0.13157 0.14495 0.15595 0.16315 0.19665 Alpha virt. eigenvalues -- 0.20773 0.22453 0.24991 0.31030 0.34428 Alpha virt. eigenvalues -- 0.36199 0.45592 0.46083 0.50488 0.51911 Alpha virt. eigenvalues -- 0.54746 0.57975 0.59714 0.62013 0.62817 Alpha virt. eigenvalues -- 0.65100 0.65563 0.73354 0.73891 0.77434 Alpha virt. eigenvalues -- 0.80274 0.82223 0.84741 0.85905 0.86208 Alpha virt. eigenvalues -- 0.88438 0.88719 0.90394 0.91717 0.93301 Alpha virt. eigenvalues -- 0.95044 0.97232 0.98997 1.09927 1.11545 Alpha virt. eigenvalues -- 1.14966 1.18577 1.21502 1.28606 1.31867 Alpha virt. eigenvalues -- 1.37156 1.50416 1.53268 1.55745 1.57296 Alpha virt. eigenvalues -- 1.67782 1.79240 1.79433 1.86628 1.89763 Alpha virt. eigenvalues -- 1.95798 1.99846 2.02559 2.04789 2.10801 Alpha virt. eigenvalues -- 2.14144 2.15613 2.22038 2.23230 2.28986 Alpha virt. eigenvalues -- 2.30285 2.35095 2.46477 2.57435 2.58076 Alpha virt. eigenvalues -- 2.59463 2.64201 2.74511 2.75806 2.89305 Alpha virt. eigenvalues -- 3.10832 4.16548 4.20807 4.25418 4.28192 Alpha virt. eigenvalues -- 4.40309 4.52787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820497 0.608697 0.367918 -0.027222 -0.027512 0.523189 2 C 0.608697 5.235673 -0.061553 0.362865 0.377613 -0.038659 3 H 0.367918 -0.061553 0.618358 -0.007511 0.005488 -0.039530 4 H -0.027222 0.362865 -0.007511 0.560328 -0.041803 0.004526 5 H -0.027512 0.377613 0.005488 -0.041803 0.562475 -0.011806 6 C 0.523189 -0.038659 -0.039530 0.004526 -0.011806 4.831359 7 C -0.052091 -0.023098 0.007168 0.000043 0.008864 0.619591 8 H -0.040144 0.006798 -0.008011 -0.000164 0.000028 0.365042 9 H 0.004625 0.000019 -0.000170 0.000003 -0.000210 -0.025230 10 H -0.012271 0.008152 0.000040 -0.000170 0.005811 -0.032632 11 C -0.059391 -0.044978 0.000449 -0.002508 -0.026499 -0.014184 12 C -0.037297 -0.044446 -0.000364 0.003110 -0.026764 -0.051493 13 H -0.012216 -0.013399 0.000977 -0.003073 -0.007567 -0.000365 14 H 0.002648 -0.004557 -0.000095 0.000141 -0.004342 0.000224 15 H 0.001768 0.001749 -0.000006 -0.000049 -0.000206 0.000793 16 H 0.000262 0.000443 0.000051 -0.000131 0.001025 -0.022061 7 8 9 10 11 12 1 C -0.052091 -0.040144 0.004625 -0.012271 -0.059391 -0.037297 2 C -0.023098 0.006798 0.000019 0.008152 -0.044978 -0.044446 3 H 0.007168 -0.008011 -0.000170 0.000040 0.000449 -0.000364 4 H 0.000043 -0.000164 0.000003 -0.000170 -0.002508 0.003110 5 H 0.008864 0.000028 -0.000210 0.005811 -0.026499 -0.026764 6 C 0.619591 0.365042 -0.025230 -0.032632 -0.014184 -0.051493 7 C 5.213141 -0.060151 0.360592 0.373312 -0.018451 -0.042387 8 H -0.060151 0.613327 -0.007294 0.005546 0.000389 0.000189 9 H 0.360592 -0.007294 0.560967 -0.042400 0.000833 0.001009 10 H 0.373312 0.005546 -0.042400 0.568342 -0.008459 -0.017560 11 C -0.018451 0.000389 0.000833 -0.008459 5.195205 0.644527 12 C -0.042387 0.000189 0.001009 -0.017560 0.644527 5.202372 13 H 0.001538 -0.000136 -0.000022 0.000072 0.384494 -0.033795 14 H -0.000127 0.000007 -0.000009 0.000039 0.370414 -0.041806 15 H -0.009242 -0.000204 0.001080 -0.010246 -0.042096 0.370487 16 H -0.035007 0.002808 0.000005 -0.006963 -0.032572 0.395400 13 14 15 16 1 C -0.012216 0.002648 0.001768 0.000262 2 C -0.013399 -0.004557 0.001749 0.000443 3 H 0.000977 -0.000095 -0.000006 0.000051 4 H -0.003073 0.000141 -0.000049 -0.000131 5 H -0.007567 -0.004342 -0.000206 0.001025 6 C -0.000365 0.000224 0.000793 -0.022061 7 C 0.001538 -0.000127 -0.009242 -0.035007 8 H -0.000136 0.000007 -0.000204 0.002808 9 H -0.000022 -0.000009 0.001080 0.000005 10 H 0.000072 0.000039 -0.010246 -0.006963 11 C 0.384494 0.370414 -0.042096 -0.032572 12 C -0.033795 -0.041806 0.370487 0.395400 13 H 0.544934 -0.042857 0.004804 -0.007572 14 H -0.042857 0.578492 -0.007134 0.005004 15 H 0.004804 -0.007134 0.587182 -0.038861 16 H -0.007572 0.005004 -0.038861 0.544265 Mulliken charges: 1 1 C -0.061461 2 C -0.371318 3 H 0.116791 4 H 0.151615 5 H 0.185405 6 C -0.108762 7 C -0.343694 8 H 0.121969 9 H 0.146201 10 H 0.169385 11 C -0.347172 12 C -0.321181 13 H 0.184182 14 H 0.143958 15 H 0.140181 16 H 0.193904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055330 2 C -0.034299 6 C 0.013207 7 C -0.028109 11 C -0.019033 12 C 0.012903 APT charges: 1 1 C -0.572282 2 C -0.708216 3 H 0.476432 4 H 0.550586 5 H 0.285755 6 C -0.602483 7 C -0.703505 8 H 0.491531 9 H 0.579419 10 H 0.275364 11 C -0.755065 12 C -0.773988 13 H 0.303928 14 H 0.481299 15 H 0.408229 16 H 0.262996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.095850 2 C 0.128124 6 C -0.110952 7 C 0.151278 11 C 0.030161 12 C -0.102762 Electronic spatial extent (au): = 569.7936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2226 Y= -0.0790 Z= 0.2011 Tot= 0.3102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5669 YY= -39.2937 ZZ= -39.5299 XY= 3.0616 XZ= 2.7688 YZ= -3.9458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8966 YY= -0.8302 ZZ= -1.0664 XY= 3.0616 XZ= 2.7688 YZ= -3.9458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1762 YYY= 1.9561 ZZZ= -0.1064 XYY= -1.3543 XXY= 0.9887 XXZ= 0.0040 XZZ= 0.0549 YZZ= 0.1963 YYZ= 1.1552 XYZ= -0.5048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.5340 YYYY= -316.1086 ZZZZ= -101.1723 XXXY= 12.8157 XXXZ= 11.3337 YYYX= 11.0957 YYYZ= -15.2793 ZZZX= 4.8468 ZZZY= -6.5681 XXYY= -111.6842 XXZZ= -81.1132 YYZZ= -70.5965 XXYZ= -6.5178 YYXZ= 4.5716 ZZXY= 1.2333 N-N= 2.328627875705D+02 E-N=-1.008006798948D+03 KE= 2.327423077658D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 139.596 14.162 115.433 8.794 -15.594 68.656 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 0.023067785 0.046150131 -0.027337782 2 6 -0.021052714 -0.022108436 -0.029557679 3 1 0.001618464 -0.010747630 0.000514597 4 1 0.006420780 0.000707741 0.000373872 5 1 -0.010408837 0.015112670 -0.030721149 6 6 -0.021812206 0.040037205 -0.036140633 7 6 0.019722999 -0.019461271 -0.035944617 8 1 -0.001360089 -0.010316946 0.000862170 9 1 -0.006273192 -0.000192848 0.006086143 10 1 0.007144204 0.014054279 -0.024971310 11 6 -0.036137027 -0.010182134 0.034238313 12 6 0.044848184 -0.005247454 0.062960150 13 1 0.010090130 -0.017407917 0.026615806 14 1 0.004804182 0.003729091 0.002606575 15 1 -0.007560567 0.002921163 0.017035207 16 1 -0.013112094 -0.027047645 0.033380335 ------------------------------------------------------------------- Cartesian Forces: Max 0.062960150 RMS 0.022946208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049229845 RMS 0.012718816 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 --- -0.01307 0.00443 0.00734 0.00945 0.01231 Eigenvalues --- 0.01277 0.01441 0.01576 0.01777 0.01870 Eigenvalues --- 0.02048 0.02177 0.02497 0.02881 0.03183 Eigenvalues --- 0.04111 0.05287 0.05684 0.06535 0.07054 Eigenvalues --- 0.07977 0.08435 0.08713 0.09954 0.12159 Eigenvalues --- 0.12983 0.13198 0.16986 0.26367 0.26706 Eigenvalues --- 0.29048 0.30878 0.31405 0.32127 0.32420 Eigenvalues --- 0.32608 0.33535 0.33954 0.33993 0.56285 Eigenvalues --- 0.59060 0.62288 Eigenvectors required to have negative eigenvalues: D5 A10 D26 D27 A23 1 -0.22655 -0.20617 -0.20607 -0.20597 0.20560 A9 D40 D39 D41 D21 1 0.20386 -0.20058 0.20029 -0.19974 0.19150 RFO step: Lambda0=2.442657463D-03 Lambda=-7.59604674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.03593770 RMS(Int)= 0.00098416 Iteration 2 RMS(Cart)= 0.00095514 RMS(Int)= 0.00030439 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00030439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.03482 0.00000 0.02205 0.02163 2.54455 R2 2.08870 -0.01045 0.00000 -0.01293 -0.01293 2.07578 R3 2.73909 -0.00970 0.00000 -0.02017 -0.02038 2.71871 R4 2.07433 -0.00636 0.00000 -0.00834 -0.00834 2.06600 R5 2.07424 -0.00530 0.00000 -0.01589 -0.01608 2.05816 R6 3.62277 0.04549 0.00000 0.13986 0.13960 3.76237 R7 3.51195 0.03540 0.00000 0.12844 0.12872 3.64067 R8 2.52292 0.03468 0.00000 0.02332 0.02350 2.54642 R9 2.08870 -0.00995 0.00000 -0.01241 -0.01241 2.07629 R10 2.07433 -0.00627 0.00000 -0.00785 -0.00785 2.06648 R11 2.07424 -0.00185 0.00000 -0.01216 -0.01203 2.06221 R12 3.64840 0.04923 0.00000 0.13746 0.13716 3.78556 R13 3.67199 0.02010 0.00000 0.06392 0.06441 3.73640 R14 3.37357 0.02110 0.00000 0.10002 0.10002 3.47359 R15 2.50562 0.03025 0.00000 0.02319 0.02343 2.52905 R16 2.07542 -0.00631 0.00000 -0.01757 -0.01770 2.05772 R17 2.07542 -0.00562 0.00000 -0.00804 -0.00804 2.06737 R18 2.07542 -0.01508 0.00000 -0.01476 -0.01498 2.06044 R19 2.07542 -0.01607 0.00000 -0.02163 -0.02132 2.05410 A1 2.09124 0.00021 0.00000 -0.00229 -0.00216 2.08909 A2 2.19327 -0.00665 0.00000 -0.01637 -0.01710 2.17617 A3 1.99867 0.00644 0.00000 0.01866 0.01880 2.01747 A4 2.12771 -0.00295 0.00000 -0.00171 -0.00182 2.12589 A5 2.14914 0.00377 0.00000 -0.00220 -0.00316 2.14598 A6 1.56397 0.01961 0.00000 0.03586 0.03602 1.59999 A7 2.00633 -0.00082 0.00000 0.00391 0.00388 2.01022 A8 1.53225 0.00270 0.00000 -0.00286 -0.00306 1.52919 A9 1.61612 -0.01691 0.00000 0.00901 0.00904 1.62516 A10 1.49871 0.01701 0.00000 -0.00759 -0.00770 1.49102 A11 2.19327 -0.00057 0.00000 -0.00877 -0.00883 2.18444 A12 1.99867 0.00347 0.00000 0.01729 0.01709 2.01576 A13 2.09124 -0.00290 0.00000 -0.00852 -0.00870 2.08254 A14 2.12771 -0.00463 0.00000 -0.00634 -0.00613 2.12158 A15 2.14914 0.00601 0.00000 0.00524 0.00492 2.15406 A16 1.27389 0.02811 0.00000 0.07346 0.07381 1.34770 A17 2.00633 -0.00137 0.00000 0.00110 0.00081 2.00714 A18 1.86195 -0.00357 0.00000 -0.04857 -0.04867 1.81328 A19 1.60011 -0.01902 0.00000 -0.00306 -0.00324 1.59687 A20 1.53784 0.01453 0.00000 -0.00037 -0.00037 1.53747 A21 1.85650 0.01102 0.00000 -0.00956 -0.00889 1.84761 A22 1.65277 0.00499 0.00000 0.01265 0.01313 1.66590 A23 1.67158 -0.01188 0.00000 0.01609 0.01590 1.68748 A24 1.38051 0.00400 0.00000 0.00285 0.00267 1.38318 A25 2.14180 -0.00005 0.00000 0.00827 0.00774 2.14954 A26 2.14183 -0.00043 0.00000 -0.01216 -0.01225 2.12958 A27 1.99956 0.00047 0.00000 0.00389 0.00384 2.00339 A28 1.95293 -0.01060 0.00000 -0.05277 -0.05251 1.90042 A29 1.58825 -0.00072 0.00000 0.03537 0.03535 1.62360 A30 2.14180 0.00167 0.00000 -0.01115 -0.01133 2.13046 A31 2.14183 -0.00055 0.00000 0.00026 0.00080 2.14263 A32 1.99956 -0.00112 0.00000 0.01089 0.01053 2.01009 A33 1.44780 0.01207 0.00000 -0.01268 -0.01262 1.43518 A34 1.54873 0.00451 0.00000 -0.03280 -0.03261 1.51612 D1 0.00000 0.00440 0.00000 0.01698 0.01687 0.01687 D2 -3.14159 -0.00383 0.00000 -0.03621 -0.03607 3.10552 D3 -1.52113 -0.01112 0.00000 -0.00208 -0.00193 -1.52306 D4 3.14159 -0.00110 0.00000 -0.01696 -0.01691 3.12468 D5 0.00000 -0.00933 0.00000 -0.07015 -0.06986 -0.06986 D6 1.62046 -0.01662 0.00000 -0.03602 -0.03571 1.58475 D7 0.00000 -0.00371 0.00000 -0.00918 -0.00896 -0.00896 D8 -3.14159 0.00216 0.00000 0.02321 0.02352 -3.11807 D9 -3.14159 -0.00895 0.00000 -0.04155 -0.04150 3.10010 D10 0.00000 -0.00309 0.00000 -0.00916 -0.00902 -0.00902 D11 1.42542 0.01438 0.00000 0.06076 0.06043 1.48586 D12 -1.71617 0.00667 0.00000 0.01096 0.01071 -1.70546 D13 -0.16682 0.00177 0.00000 0.01213 0.01171 -0.15511 D14 -1.86318 -0.00369 0.00000 -0.00742 -0.00734 -1.87053 D15 2.29150 0.00032 0.00000 -0.00401 -0.00410 2.28740 D16 0.28627 0.00069 0.00000 -0.00764 -0.00769 0.27858 D17 -1.86191 0.00256 0.00000 -0.02054 -0.02064 -1.88255 D18 0.29529 0.00142 0.00000 -0.00722 -0.00734 0.28795 D19 2.28423 0.00397 0.00000 -0.00585 -0.00590 2.27834 D20 -3.14159 -0.00117 0.00000 0.02021 0.01983 -3.12176 D21 0.00000 0.00529 0.00000 0.05234 0.05205 0.05205 D22 -1.40694 0.01185 0.00000 0.00607 0.00614 -1.40080 D23 0.00000 -0.00732 0.00000 -0.01376 -0.01379 -0.01379 D24 3.14159 -0.00086 0.00000 0.01837 0.01843 -3.12317 D25 1.73465 0.00570 0.00000 -0.02790 -0.02748 1.70717 D26 -1.16567 -0.01775 0.00000 -0.08371 -0.08417 -1.24984 D27 -1.67113 -0.01115 0.00000 -0.06848 -0.06883 -1.73997 D28 1.97593 -0.01170 0.00000 -0.05362 -0.05389 1.92204 D29 1.47046 -0.00510 0.00000 -0.03840 -0.03855 1.43191 D30 0.06841 0.00213 0.00000 0.00210 0.00197 0.07038 D31 -0.43706 0.00874 0.00000 0.01732 0.01731 -0.41975 D32 2.04751 0.00272 0.00000 -0.01328 -0.01190 2.03561 D33 -2.15810 0.00333 0.00000 0.00162 0.00113 -2.15697 D34 -0.12120 -0.00544 0.00000 -0.00720 -0.00719 -0.12839 D35 2.08097 -0.01072 0.00000 -0.00789 -0.00816 2.07280 D36 -0.12042 -0.00640 0.00000 -0.00961 -0.00968 -0.13010 D37 -0.11070 -0.00404 0.00000 0.00421 0.00428 -0.10642 D38 -1.39715 -0.00259 0.00000 0.00678 0.00689 -1.39026 D39 1.74445 -0.01366 0.00000 0.01005 0.01049 1.75495 D40 -1.85512 0.00695 0.00000 -0.02522 -0.02551 -1.88064 D41 -3.14157 0.00840 0.00000 -0.02266 -0.02290 3.11871 D42 0.00003 -0.00267 0.00000 -0.01939 -0.01929 -0.01927 D43 1.28645 0.00391 0.00000 0.01603 0.01589 1.30233 D44 0.00000 0.00536 0.00000 0.01860 0.01850 0.01849 D45 -3.14159 -0.00571 0.00000 0.02186 0.02211 -3.11948 D46 -0.16825 0.00182 0.00000 0.01172 0.01131 -0.15693 D47 1.56605 -0.00010 0.00000 0.03945 0.03978 1.60583 D48 -1.57552 0.00272 0.00000 0.00128 0.00112 -1.57441 D49 0.06833 0.00266 0.00000 0.00250 0.00247 0.07080 D50 -1.97428 0.01649 0.00000 0.04193 0.04141 -1.93287 D51 1.16732 0.00625 0.00000 0.04496 0.04479 1.21211 Item Value Threshold Converged? Maximum Force 0.049230 0.000450 NO RMS Force 0.012719 0.000300 NO Maximum Displacement 0.177802 0.001800 NO RMS Displacement 0.036361 0.001200 NO Predicted change in Energy=-3.031180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775517 0.577666 0.032286 2 6 0 -1.548490 -0.524533 0.060166 3 1 0 -1.244056 1.571168 0.037255 4 1 0 -2.639951 -0.462688 0.072231 5 1 0 -1.142007 -1.534316 0.023945 6 6 0 0.663133 0.569004 0.035160 7 6 0 1.432372 -0.536614 0.075834 8 1 0 1.142019 1.557874 0.033084 9 1 0 2.523961 -0.473982 0.094047 10 1 0 1.028715 -1.550415 0.063737 11 6 0 -0.942569 -1.356868 1.931922 12 6 0 0.391115 -1.247668 1.910680 13 1 0 -1.608243 -0.503283 2.050118 14 1 0 -1.446238 -2.325975 1.868658 15 1 0 1.041615 -2.117154 1.812285 16 1 0 0.904560 -0.293127 1.992880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346517 0.000000 3 H 1.098454 2.117822 0.000000 4 H 2.135426 1.093278 2.467046 0.000000 5 H 2.143560 1.089129 3.107189 1.842432 0.000000 6 C 1.438679 2.467332 2.154462 3.460654 2.771752 7 C 2.473517 2.980928 3.406978 4.072995 2.761435 8 H 2.153545 3.402351 2.386116 4.288065 3.844281 9 H 3.463572 4.072906 4.287635 5.163971 3.816876 10 H 2.790156 2.773884 3.861408 3.826530 2.171146 11 C 2.716421 2.136210 3.500579 2.671913 1.926561 12 C 2.867270 2.776580 3.758902 3.630902 2.447937 13 H 2.435883 1.990962 2.913348 2.231167 2.320729 14 H 3.500465 2.554661 4.310759 2.850253 2.030332 15 H 3.705728 3.509275 4.688150 4.395336 2.882024 16 H 2.724861 3.131515 3.452045 4.034997 3.099305 6 7 8 9 10 6 C 0.000000 7 C 1.347506 0.000000 8 H 1.098727 2.114949 0.000000 9 H 2.134003 1.093537 2.458031 0.000000 10 H 2.150908 1.091274 3.110504 1.842658 0.000000 11 C 3.144036 3.123815 4.055467 4.021704 2.722781 12 C 2.625236 2.226314 3.458365 2.906506 1.977218 13 H 3.220093 3.625499 3.985063 4.571890 3.463487 14 H 4.023936 3.834374 5.015246 4.726691 3.159846 15 H 3.242972 2.380349 4.084295 2.801733 1.838146 16 H 2.152725 2.003231 2.706176 2.502147 2.306032 11 12 13 14 15 11 C 0.000000 12 C 1.338315 0.000000 13 H 1.088899 2.137986 0.000000 14 H 1.094008 2.130816 1.838853 0.000000 15 H 2.128223 1.090339 3.111735 2.497238 0.000000 16 H 2.132404 1.086983 2.522225 3.110330 1.838063 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 -0.348467 1.329596 -0.231588 2 6 0 0.763027 1.250278 0.524320 3 1 0 -0.479659 2.176110 -0.919196 4 1 0 1.541097 2.017401 0.487102 5 1 0 0.932706 0.452894 1.246531 6 6 0 -1.400103 0.347948 -0.246652 7 6 0 -1.414124 -0.785442 0.482048 8 1 0 -2.228641 0.553075 -0.938496 9 1 0 -2.237684 -1.501351 0.411011 10 1 0 -0.635654 -1.047771 1.200411 11 6 0 1.613156 -0.549389 -0.251486 12 6 0 0.570431 -1.384670 -0.329702 13 1 0 1.748268 0.298896 -0.920708 14 1 0 2.419155 -0.694200 0.473943 15 1 0 0.463585 -2.241152 0.336527 16 1 0 -0.226691 -1.263824 -1.058760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204388 3.8344923 2.4076122 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8393773142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997087 0.006788 0.001108 -0.075959 Ang= 8.75 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.478233668 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0079 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 0.012635805 0.027250084 -0.020261154 2 6 -0.012945033 -0.010704679 -0.023751017 3 1 0.000615822 -0.006742869 0.000590678 4 1 0.003890288 0.000704448 0.000521501 5 1 -0.007179809 0.009974375 -0.025139249 6 6 -0.011102343 0.022907311 -0.026434834 7 6 0.009998551 -0.008518079 -0.027622165 8 1 -0.000557846 -0.006418354 0.000763727 9 1 -0.003900075 0.000052654 0.005241299 10 1 0.005268181 0.010220324 -0.022432915 11 6 -0.020513354 -0.007956829 0.026458464 12 6 0.025125588 -0.005425293 0.047874662 13 1 0.006989695 -0.010660956 0.021940455 14 1 0.003222033 0.002036230 0.002040398 15 1 -0.003743585 -0.000511860 0.014373199 16 1 -0.007803917 -0.016206508 0.025836951 ------------------------------------------------------------------- Cartesian Forces: Max 0.047874662 RMS 0.015823307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037580899 RMS 0.009044887 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 --- -0.01020 0.00444 0.00733 0.00947 0.01226 Eigenvalues --- 0.01281 0.01442 0.01576 0.01777 0.01868 Eigenvalues --- 0.02046 0.02176 0.02496 0.02885 0.03200 Eigenvalues --- 0.04098 0.05302 0.05676 0.06507 0.06896 Eigenvalues --- 0.07951 0.08309 0.08684 0.09933 0.11858 Eigenvalues --- 0.12972 0.13135 0.16969 0.26357 0.26688 Eigenvalues --- 0.29044 0.30869 0.31399 0.32149 0.32418 Eigenvalues --- 0.32599 0.33535 0.33954 0.33994 0.56200 Eigenvalues --- 0.59036 0.62170 Eigenvectors required to have negative eigenvalues: D5 D26 D41 D27 D40 1 -0.22860 -0.20858 -0.20728 -0.20686 -0.20650 A23 A10 D39 A9 D21 1 0.20476 -0.20415 0.20372 0.20075 0.19202 RFO step: Lambda0=3.110263630D-03 Lambda=-5.29406623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.03347957 RMS(Int)= 0.00090120 Iteration 2 RMS(Cart)= 0.00087843 RMS(Int)= 0.00033657 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00033657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54455 0.02018 0.00000 0.01415 0.01382 2.55837 R2 2.07578 -0.00635 0.00000 -0.00791 -0.00791 2.06787 R3 2.71871 -0.00475 0.00000 -0.01514 -0.01532 2.70339 R4 2.06600 -0.00383 0.00000 -0.00552 -0.00552 2.06047 R5 2.05816 -0.00309 0.00000 -0.01182 -0.01201 2.04615 R6 3.76237 0.03548 0.00000 0.13785 0.13754 3.89992 R7 3.64067 0.02856 0.00000 0.12760 0.12787 3.76854 R8 2.54642 0.02016 0.00000 0.01579 0.01592 2.56234 R9 2.07629 -0.00603 0.00000 -0.00760 -0.00760 2.06869 R10 2.06648 -0.00381 0.00000 -0.00514 -0.00514 2.06134 R11 2.06221 -0.00062 0.00000 -0.00998 -0.00996 2.05225 R12 3.78556 0.03758 0.00000 0.12968 0.12941 3.91497 R13 3.73640 0.01690 0.00000 0.06933 0.06981 3.80621 R14 3.47359 0.01765 0.00000 0.10623 0.10622 3.57981 R15 2.52905 0.01762 0.00000 0.01780 0.01799 2.54704 R16 2.05772 -0.00337 0.00000 -0.01255 -0.01261 2.04511 R17 2.06737 -0.00341 0.00000 -0.00560 -0.00560 2.06178 R18 2.06044 -0.00895 0.00000 -0.00755 -0.00770 2.05274 R19 2.05410 -0.00909 0.00000 -0.01173 -0.01141 2.04269 A1 2.08909 -0.00028 0.00000 -0.00106 -0.00098 2.08811 A2 2.17617 -0.00409 0.00000 -0.01466 -0.01545 2.16072 A3 2.01747 0.00425 0.00000 0.01469 0.01479 2.03226 A4 2.12589 -0.00187 0.00000 -0.00031 -0.00044 2.12545 A5 2.14598 0.00174 0.00000 -0.00670 -0.00774 2.13823 A6 1.59999 0.01368 0.00000 0.02733 0.02758 1.62756 A7 2.01022 -0.00011 0.00000 0.00463 0.00453 2.01474 A8 1.52919 0.00194 0.00000 -0.00469 -0.00493 1.52426 A9 1.62516 -0.01177 0.00000 0.02356 0.02361 1.64877 A10 1.49102 0.01202 0.00000 -0.02212 -0.02228 1.46873 A11 2.18444 0.00005 0.00000 -0.00856 -0.00880 2.17563 A12 2.01576 0.00234 0.00000 0.01452 0.01438 2.03014 A13 2.08254 -0.00251 0.00000 -0.00691 -0.00703 2.07551 A14 2.12158 -0.00325 0.00000 -0.00313 -0.00280 2.11878 A15 2.15406 0.00422 0.00000 0.00064 -0.00026 2.15380 A16 1.34770 0.01981 0.00000 0.06666 0.06716 1.41486 A17 2.00714 -0.00109 0.00000 0.00161 0.00171 2.00885 A18 1.81328 -0.00295 0.00000 -0.05591 -0.05606 1.75722 A19 1.59687 -0.01332 0.00000 0.01228 0.01219 1.60906 A20 1.53747 0.01071 0.00000 -0.01406 -0.01429 1.52318 A21 1.84761 0.00851 0.00000 -0.02238 -0.02179 1.82582 A22 1.66590 0.00413 0.00000 0.01292 0.01321 1.67910 A23 1.68748 -0.00846 0.00000 0.03031 0.03013 1.71761 A24 1.38318 0.00272 0.00000 -0.00099 -0.00112 1.38206 A25 2.14954 -0.00057 0.00000 0.00638 0.00556 2.15510 A26 2.12958 -0.00017 0.00000 -0.01167 -0.01184 2.11774 A27 2.00339 0.00079 0.00000 0.00353 0.00335 2.00675 A28 1.90042 -0.00725 0.00000 -0.05058 -0.05030 1.85012 A29 1.62360 -0.00072 0.00000 0.04332 0.04340 1.66699 A30 2.13046 0.00104 0.00000 -0.01051 -0.01073 2.11973 A31 2.14263 -0.00047 0.00000 0.00081 0.00134 2.14397 A32 2.01009 -0.00055 0.00000 0.00964 0.00922 2.01931 A33 1.43518 0.00850 0.00000 -0.02651 -0.02648 1.40870 A34 1.51612 0.00284 0.00000 -0.04224 -0.04202 1.47410 D1 0.01687 0.00296 0.00000 0.01702 0.01690 0.03378 D2 3.10552 -0.00281 0.00000 -0.03982 -0.03964 3.06588 D3 -1.52306 -0.00778 0.00000 0.00561 0.00565 -1.51741 D4 3.12468 -0.00124 0.00000 -0.02141 -0.02140 3.10328 D5 -0.06986 -0.00700 0.00000 -0.07825 -0.07795 -0.14780 D6 1.58475 -0.01198 0.00000 -0.03282 -0.03266 1.55210 D7 -0.00896 -0.00267 0.00000 -0.00496 -0.00477 -0.01373 D8 -3.11807 0.00178 0.00000 0.02972 0.02999 -3.08808 D9 3.10010 -0.00678 0.00000 -0.04222 -0.04221 3.05789 D10 -0.00902 -0.00233 0.00000 -0.00754 -0.00744 -0.01646 D11 1.48586 0.01021 0.00000 0.05988 0.05939 1.54524 D12 -1.70546 0.00474 0.00000 0.00639 0.00606 -1.69939 D13 -0.15511 0.00136 0.00000 0.01246 0.01200 -0.14311 D14 -1.87053 -0.00190 0.00000 -0.00773 -0.00785 -1.87838 D15 2.28740 0.00039 0.00000 -0.00654 -0.00660 2.28080 D16 0.27858 0.00017 0.00000 -0.01050 -0.01046 0.26812 D17 -1.88255 0.00199 0.00000 -0.02543 -0.02563 -1.90818 D18 0.28795 0.00060 0.00000 -0.01028 -0.01030 0.27765 D19 2.27834 0.00285 0.00000 -0.01144 -0.01145 2.26688 D20 -3.12176 -0.00045 0.00000 0.02574 0.02536 -3.09640 D21 0.05205 0.00407 0.00000 0.06031 0.05999 0.11204 D22 -1.40080 0.00814 0.00000 -0.00076 -0.00063 -1.40143 D23 -0.01379 -0.00497 0.00000 -0.00980 -0.00987 -0.02366 D24 -3.12317 -0.00045 0.00000 0.02477 0.02476 -3.09841 D25 1.70717 0.00362 0.00000 -0.03631 -0.03587 1.67131 D26 -1.24984 -0.01297 0.00000 -0.08715 -0.08752 -1.33736 D27 -1.73997 -0.00846 0.00000 -0.07282 -0.07306 -1.81303 D28 1.92204 -0.00868 0.00000 -0.05457 -0.05481 1.86723 D29 1.43191 -0.00416 0.00000 -0.04024 -0.04035 1.39157 D30 0.07038 0.00135 0.00000 0.00146 0.00142 0.07180 D31 -0.41975 0.00587 0.00000 0.01580 0.01588 -0.40387 D32 2.03561 0.00171 0.00000 -0.01663 -0.01498 2.02063 D33 -2.15697 0.00177 0.00000 -0.00284 -0.00308 -2.16005 D34 -0.12839 -0.00365 0.00000 -0.00605 -0.00616 -0.13455 D35 2.07280 -0.00757 0.00000 -0.00325 -0.00387 2.06893 D36 -0.13010 -0.00442 0.00000 -0.00820 -0.00837 -0.13847 D37 -0.10642 -0.00273 0.00000 0.00905 0.00907 -0.09735 D38 -1.39026 -0.00180 0.00000 0.00988 0.00998 -1.38028 D39 1.75495 -0.00954 0.00000 0.02710 0.02746 1.78240 D40 -1.88064 0.00486 0.00000 -0.03818 -0.03846 -1.91910 D41 3.11871 0.00579 0.00000 -0.03736 -0.03755 3.08116 D42 -0.01927 -0.00195 0.00000 -0.02014 -0.02008 -0.03935 D43 1.30233 0.00303 0.00000 0.01593 0.01574 1.31807 D44 0.01849 0.00396 0.00000 0.01676 0.01665 0.03514 D45 -3.11948 -0.00378 0.00000 0.03398 0.03412 -3.08536 D46 -0.15693 0.00144 0.00000 0.01190 0.01146 -0.14547 D47 1.60583 0.00051 0.00000 0.05010 0.05034 1.65617 D48 -1.57441 0.00220 0.00000 -0.00078 -0.00106 -1.57546 D49 0.07080 0.00169 0.00000 0.00181 0.00188 0.07268 D50 -1.93287 0.01138 0.00000 0.03253 0.03198 -1.90088 D51 1.21211 0.00413 0.00000 0.04869 0.04856 1.26067 Item Value Threshold Converged? Maximum Force 0.037581 0.000450 NO RMS Force 0.009045 0.000300 NO Maximum Displacement 0.169415 0.001800 NO RMS Displacement 0.033832 0.001200 NO Predicted change in Energy=-2.018572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781494 0.601237 -0.011089 2 6 0 -1.546628 -0.514246 0.044830 3 1 0 -1.258591 1.585936 0.001900 4 1 0 -2.635446 -0.462988 0.071720 5 1 0 -1.129752 -1.510447 -0.033927 6 6 0 0.648977 0.586349 -0.002530 7 6 0 1.407911 -0.534452 0.077276 8 1 0 1.144502 1.562475 0.000149 9 1 0 2.496545 -0.481637 0.121616 10 1 0 0.996518 -1.538882 0.041436 11 6 0 -0.931257 -1.362985 1.944911 12 6 0 0.412955 -1.264301 1.949550 13 1 0 -1.592173 -0.521686 2.108060 14 1 0 -1.428919 -2.330254 1.860617 15 1 0 1.045943 -2.139905 1.837238 16 1 0 0.931327 -0.325126 2.082531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353831 0.000000 3 H 1.094269 2.120277 0.000000 4 H 2.139292 1.090356 2.469554 0.000000 5 H 2.140330 1.082776 3.099270 1.837239 0.000000 6 C 1.430574 2.456468 2.153604 3.448776 2.749803 7 C 2.468014 2.954786 3.407633 4.043993 2.721152 8 H 2.152571 3.399550 2.403208 4.289012 3.823119 9 H 3.454818 4.044034 4.288384 5.132268 3.772622 10 H 2.782839 2.741803 3.853773 3.788091 2.127796 11 C 2.776064 2.170103 3.546629 2.687582 1.994227 12 C 2.958216 2.833814 3.835525 3.668937 2.524819 13 H 2.531591 2.063747 2.998209 2.288787 2.404078 14 H 3.537807 2.570763 4.338246 2.853514 2.085876 15 H 3.777525 3.546395 4.749867 4.413812 2.937878 16 H 2.859222 3.213760 3.574483 4.096857 3.183147 6 7 8 9 10 6 C 0.000000 7 C 1.355929 0.000000 8 H 1.094703 2.114814 0.000000 9 H 2.137642 1.090816 2.453807 0.000000 10 H 2.153908 1.086005 3.105160 1.836920 0.000000 11 C 3.176409 3.105839 4.080342 3.981333 2.714862 12 C 2.700227 2.242326 3.510838 2.880148 2.014160 13 H 3.271864 3.622811 4.034403 4.545898 3.465105 14 H 4.036773 3.801686 5.023661 4.674482 3.133439 15 H 3.312822 2.409557 4.134275 2.792393 1.894354 16 H 2.293030 2.071713 2.818651 2.513880 2.375610 11 12 13 14 15 11 C 0.000000 12 C 1.347838 0.000000 13 H 1.082226 2.144095 0.000000 14 H 1.091046 2.129945 1.832702 0.000000 15 H 2.127092 1.086264 3.106708 2.482282 0.000000 16 H 2.136659 1.080945 2.531273 3.104923 1.834864 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 -0.618484 1.266873 -0.240076 2 6 0 0.501565 1.382691 0.511546 3 1 0 -0.885080 2.064280 -0.940428 4 1 0 1.136511 2.267785 0.463300 5 1 0 0.773146 0.656132 1.267033 6 6 0 -1.457435 0.108131 -0.244794 7 6 0 -1.228806 -1.012265 0.483893 8 1 0 -2.304514 0.125051 -0.938008 9 1 0 -1.882120 -1.882518 0.408254 10 1 0 -0.434672 -1.095006 1.220039 11 6 0 1.697049 -0.264413 -0.241589 12 6 0 0.842875 -1.303845 -0.323042 13 1 0 1.706692 0.556983 -0.946166 14 1 0 2.493950 -0.241857 0.503274 15 1 0 0.898241 -2.138600 0.369842 16 1 0 0.077261 -1.375280 -1.082762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4387150 3.7801734 2.3647671 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3649037109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995692 0.005946 0.001482 -0.092518 Ang= 10.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.498765351 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0084 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 0.006586693 0.016511393 -0.014841122 2 6 -0.008552410 -0.004404526 -0.018914454 3 1 0.000078123 -0.004144544 0.000511512 4 1 0.002249446 0.000539012 0.000458077 5 1 -0.005191141 0.005264894 -0.020850146 6 6 -0.004146650 0.012915883 -0.019228781 7 6 0.004437349 -0.002363911 -0.021533517 8 1 -0.000248800 -0.003843982 0.000612662 9 1 -0.002430146 0.000194180 0.004133507 10 1 0.003916185 0.007108518 -0.020196122 11 6 -0.010223057 -0.006317968 0.021310733 12 6 0.013016916 -0.005167505 0.035760204 13 1 0.004488090 -0.005728322 0.018437038 14 1 0.001974727 0.000949250 0.001436591 15 1 -0.001488295 -0.002006915 0.012031034 16 1 -0.004467030 -0.009505458 0.020872784 ------------------------------------------------------------------- Cartesian Forces: Max 0.035760204 RMS 0.011387055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029000064 RMS 0.006611062 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 --- -0.00669 0.00443 0.00728 0.00950 0.01207 Eigenvalues --- 0.01283 0.01440 0.01576 0.01776 0.01876 Eigenvalues --- 0.02042 0.02163 0.02493 0.02859 0.03091 Eigenvalues --- 0.04084 0.05311 0.05650 0.06348 0.06695 Eigenvalues --- 0.07878 0.08135 0.08644 0.09889 0.11498 Eigenvalues --- 0.12935 0.13069 0.16939 0.26316 0.26638 Eigenvalues --- 0.29028 0.30856 0.31375 0.32130 0.32410 Eigenvalues --- 0.32592 0.33531 0.33954 0.33994 0.56040 Eigenvalues --- 0.58978 0.62088 Eigenvectors required to have negative eigenvalues: D5 D41 D26 D39 D27 1 -0.23428 -0.21244 -0.21221 0.21026 -0.21016 D40 A10 A23 A9 D21 1 -0.20846 -0.20484 0.20149 0.19982 0.19451 RFO step: Lambda0=3.236030387D-03 Lambda=-3.94695410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.03215309 RMS(Int)= 0.00089753 Iteration 2 RMS(Cart)= 0.00085718 RMS(Int)= 0.00036787 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00036787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55837 0.01248 0.00000 0.01190 0.01167 2.57004 R2 2.06787 -0.00376 0.00000 -0.00443 -0.00443 2.06344 R3 2.70339 -0.00138 0.00000 -0.01048 -0.01061 2.69279 R4 2.06047 -0.00222 0.00000 -0.00327 -0.00327 2.05720 R5 2.04615 -0.00097 0.00000 -0.00575 -0.00589 2.04026 R6 3.89992 0.02790 0.00000 0.13256 0.13230 4.03222 R7 3.76854 0.02313 0.00000 0.12591 0.12608 3.89462 R8 2.56234 0.01158 0.00000 0.01126 0.01134 2.57368 R9 2.06869 -0.00354 0.00000 -0.00432 -0.00432 2.06437 R10 2.06134 -0.00224 0.00000 -0.00308 -0.00308 2.05826 R11 2.05225 0.00032 0.00000 -0.00779 -0.00784 2.04441 R12 3.91497 0.02900 0.00000 0.12286 0.12256 4.03753 R13 3.80621 0.01435 0.00000 0.06892 0.06939 3.87560 R14 3.57981 0.01474 0.00000 0.10627 0.10632 3.68613 R15 2.54704 0.00992 0.00000 0.01413 0.01427 2.56132 R16 2.04511 -0.00099 0.00000 -0.00671 -0.00671 2.03840 R17 2.06178 -0.00185 0.00000 -0.00323 -0.00323 2.05855 R18 2.05274 -0.00530 0.00000 -0.00343 -0.00351 2.04924 R19 2.04269 -0.00470 0.00000 -0.00520 -0.00493 2.03776 A1 2.08811 -0.00048 0.00000 -0.00141 -0.00134 2.08677 A2 2.16072 -0.00238 0.00000 -0.01228 -0.01306 2.14766 A3 2.03226 0.00266 0.00000 0.01138 0.01144 2.04370 A4 2.12545 -0.00114 0.00000 -0.00089 -0.00112 2.12433 A5 2.13823 0.00066 0.00000 -0.00614 -0.00727 2.13096 A6 1.62756 0.00944 0.00000 0.02103 0.02129 1.64886 A7 2.01474 0.00012 0.00000 0.00144 0.00116 2.01590 A8 1.52426 0.00148 0.00000 -0.00438 -0.00456 1.51969 A9 1.64877 -0.00809 0.00000 0.03635 0.03636 1.68513 A10 1.46873 0.00831 0.00000 -0.03594 -0.03602 1.43271 A11 2.17563 0.00021 0.00000 -0.01065 -0.01107 2.16456 A12 2.03014 0.00143 0.00000 0.01159 0.01152 2.04166 A13 2.07551 -0.00182 0.00000 -0.00299 -0.00306 2.07245 A14 2.11878 -0.00231 0.00000 -0.00075 -0.00039 2.11839 A15 2.15380 0.00291 0.00000 -0.00464 -0.00601 2.14779 A16 1.41486 0.01404 0.00000 0.06422 0.06483 1.47968 A17 2.00885 -0.00077 0.00000 0.00324 0.00360 2.01245 A18 1.75722 -0.00226 0.00000 -0.05844 -0.05862 1.69860 A19 1.60906 -0.00944 0.00000 0.02224 0.02226 1.63131 A20 1.52318 0.00788 0.00000 -0.02392 -0.02433 1.49885 A21 1.82582 0.00635 0.00000 -0.03066 -0.03018 1.79565 A22 1.67910 0.00341 0.00000 0.01334 0.01342 1.69253 A23 1.71761 -0.00589 0.00000 0.04184 0.04169 1.75930 A24 1.38206 0.00160 0.00000 -0.00751 -0.00757 1.37448 A25 2.15510 -0.00093 0.00000 0.00389 0.00281 2.15791 A26 2.11774 0.00019 0.00000 -0.01040 -0.01060 2.10714 A27 2.00675 0.00083 0.00000 0.00190 0.00167 2.00842 A28 1.85012 -0.00475 0.00000 -0.04564 -0.04538 1.80474 A29 1.66699 -0.00070 0.00000 0.05022 0.05038 1.71738 A30 2.11973 0.00078 0.00000 -0.00922 -0.00952 2.11021 A31 2.14397 -0.00027 0.00000 0.00190 0.00228 2.14625 A32 2.01931 -0.00042 0.00000 0.00677 0.00625 2.02555 A33 1.40870 0.00588 0.00000 -0.03820 -0.03819 1.37050 A34 1.47410 0.00193 0.00000 -0.04947 -0.04927 1.42483 D1 0.03378 0.00202 0.00000 0.01738 0.01724 0.05102 D2 3.06588 -0.00208 0.00000 -0.04665 -0.04657 3.01931 D3 -1.51741 -0.00550 0.00000 0.00957 0.00952 -1.50789 D4 3.10328 -0.00122 0.00000 -0.02180 -0.02180 3.08148 D5 -0.14780 -0.00532 0.00000 -0.08583 -0.08561 -0.23341 D6 1.55210 -0.00874 0.00000 -0.02961 -0.02952 1.52258 D7 -0.01373 -0.00181 0.00000 -0.00245 -0.00242 -0.01615 D8 -3.08808 0.00160 0.00000 0.03378 0.03387 -3.05422 D9 3.05789 -0.00507 0.00000 -0.04093 -0.04101 3.01688 D10 -0.01646 -0.00166 0.00000 -0.00470 -0.00473 -0.02119 D11 1.54524 0.00706 0.00000 0.05789 0.05747 1.60272 D12 -1.69939 0.00313 0.00000 -0.00246 -0.00272 -1.70211 D13 -0.14311 0.00094 0.00000 0.01002 0.00960 -0.13350 D14 -1.87838 -0.00094 0.00000 -0.00917 -0.00937 -1.88774 D15 2.28080 0.00033 0.00000 -0.00770 -0.00769 2.27311 D16 0.26812 0.00000 0.00000 -0.00833 -0.00816 0.25996 D17 -1.90818 0.00174 0.00000 -0.02567 -0.02597 -1.93415 D18 0.27765 0.00025 0.00000 -0.00825 -0.00809 0.26956 D19 2.26688 0.00206 0.00000 -0.01288 -0.01289 2.25399 D20 -3.09640 -0.00005 0.00000 0.02755 0.02721 -3.06918 D21 0.11204 0.00322 0.00000 0.06811 0.06769 0.17973 D22 -1.40143 0.00585 0.00000 -0.00279 -0.00263 -1.40406 D23 -0.02366 -0.00342 0.00000 -0.00905 -0.00916 -0.03282 D24 -3.09841 -0.00016 0.00000 0.03151 0.03132 -3.06709 D25 1.67131 0.00247 0.00000 -0.03938 -0.03900 1.63231 D26 -1.33736 -0.00953 0.00000 -0.08986 -0.09006 -1.42742 D27 -1.81303 -0.00636 0.00000 -0.07648 -0.07654 -1.88956 D28 1.86723 -0.00639 0.00000 -0.05152 -0.05172 1.81551 D29 1.39157 -0.00322 0.00000 -0.03814 -0.03820 1.35336 D30 0.07180 0.00086 0.00000 0.00223 0.00220 0.07400 D31 -0.40387 0.00403 0.00000 0.01561 0.01572 -0.38815 D32 2.02063 0.00121 0.00000 -0.01954 -0.01777 2.00286 D33 -2.16005 0.00078 0.00000 -0.00801 -0.00805 -2.16810 D34 -0.13455 -0.00247 0.00000 -0.00748 -0.00768 -0.14223 D35 2.06893 -0.00524 0.00000 -0.00118 -0.00209 2.06683 D36 -0.13847 -0.00307 0.00000 -0.00960 -0.00987 -0.14834 D37 -0.09735 -0.00159 0.00000 0.01593 0.01594 -0.08141 D38 -1.38028 -0.00110 0.00000 0.01401 0.01412 -1.36616 D39 1.78240 -0.00629 0.00000 0.04678 0.04706 1.82946 D40 -1.91910 0.00350 0.00000 -0.04617 -0.04637 -1.96547 D41 3.08116 0.00399 0.00000 -0.04809 -0.04819 3.03297 D42 -0.03935 -0.00120 0.00000 -0.01532 -0.01525 -0.05460 D43 1.31807 0.00233 0.00000 0.01498 0.01479 1.33286 D44 0.03514 0.00282 0.00000 0.01306 0.01297 0.04812 D45 -3.08536 -0.00237 0.00000 0.04582 0.04591 -3.03945 D46 -0.14547 0.00101 0.00000 0.00926 0.00886 -0.13661 D47 1.65617 0.00073 0.00000 0.05684 0.05704 1.71321 D48 -1.57546 0.00181 0.00000 -0.00140 -0.00161 -1.57707 D49 0.07268 0.00109 0.00000 0.00272 0.00284 0.07552 D50 -1.90088 0.00765 0.00000 0.02171 0.02111 -1.87977 D51 1.26067 0.00272 0.00000 0.05291 0.05275 1.31342 Item Value Threshold Converged? Maximum Force 0.029000 0.000450 NO RMS Force 0.006611 0.000300 NO Maximum Displacement 0.164670 0.001800 NO RMS Displacement 0.032455 0.001200 NO Predicted change in Energy=-1.414032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787742 0.617689 -0.052091 2 6 0 -1.543877 -0.509539 0.032990 3 1 0 -1.273794 1.595257 -0.031672 4 1 0 -2.630908 -0.467708 0.074440 5 1 0 -1.121105 -1.494830 -0.094020 6 6 0 0.637032 0.600806 -0.036371 7 6 0 1.384384 -0.531528 0.082540 8 1 0 1.144024 1.568387 -0.025584 9 1 0 2.470217 -0.489132 0.156681 10 1 0 0.964081 -1.526006 0.013471 11 6 0 -0.918627 -1.360918 1.952580 12 6 0 0.433973 -1.278100 1.979083 13 1 0 -1.572469 -0.530081 2.166456 14 1 0 -1.415401 -2.325033 1.850842 15 1 0 1.048707 -2.162811 1.855270 16 1 0 0.961923 -0.357364 2.169670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360008 0.000000 3 H 1.091927 2.123039 0.000000 4 H 2.142745 1.088625 2.471607 0.000000 5 H 2.139071 1.079660 3.094485 1.833811 0.000000 6 C 1.424961 2.448274 2.154116 3.439976 2.736066 7 C 2.461088 2.928763 3.406196 4.015807 2.690093 8 H 2.153195 3.397944 2.417976 4.290198 3.810353 9 H 3.447163 4.016051 4.289263 5.101833 3.737897 10 H 2.769225 2.706185 3.840886 3.748020 2.088187 11 C 2.819702 2.191029 3.578040 2.693908 2.060946 12 C 3.035172 2.879211 3.900742 3.698364 2.600575 13 H 2.618229 2.133757 3.072139 2.345361 2.498844 14 H 3.560158 2.572375 4.351160 2.843012 2.135026 15 H 3.839499 3.574284 4.803920 4.425415 2.992326 16 H 2.991367 3.296603 3.695547 4.160601 3.279806 6 7 8 9 10 6 C 0.000000 7 C 1.361931 0.000000 8 H 1.092415 2.116391 0.000000 9 H 2.141448 1.089186 2.454668 0.000000 10 H 2.152388 1.081856 3.099867 1.834138 0.000000 11 C 3.197555 3.080389 4.092492 3.933132 2.707763 12 C 2.762892 2.248895 3.553218 2.844277 2.050878 13 H 3.318621 3.617415 4.072830 4.514884 3.472937 14 H 4.041607 3.765946 5.022983 4.619388 3.110677 15 H 3.374220 2.432352 4.179539 2.776166 1.950617 16 H 2.426986 2.136567 2.925888 2.518817 2.452534 11 12 13 14 15 11 C 0.000000 12 C 1.355392 0.000000 13 H 1.078677 2.149523 0.000000 14 H 1.089336 2.129013 1.829245 0.000000 15 H 2.126712 1.084409 3.103741 2.469446 0.000000 16 H 2.142596 1.078337 2.540272 3.102425 1.834672 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 -0.877635 1.141787 -0.245152 2 6 0 0.215492 1.459162 0.499138 3 1 0 -1.273465 1.868127 -0.957930 4 1 0 0.683654 2.440135 0.438972 5 1 0 0.574796 0.820453 1.291992 6 6 0 -1.470138 -0.154148 -0.242432 7 6 0 -0.999180 -1.205793 0.483582 8 1 0 -2.293319 -0.324175 -0.940168 9 1 0 -1.445645 -2.195970 0.402676 10 1 0 -0.233842 -1.104144 1.241433 11 6 0 1.721048 0.047488 -0.236449 12 6 0 1.103508 -1.156647 -0.312543 13 1 0 1.614830 0.821564 -0.980133 14 1 0 2.479062 0.237353 0.522510 15 1 0 1.318634 -1.939368 0.406492 16 1 0 0.416729 -1.415065 -1.102711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4104976 3.7183089 2.3337548 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2583758186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995410 0.005239 0.001719 -0.095541 Ang= 10.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.513034785 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0087 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 0.003199492 0.009571787 -0.010512064 2 6 -0.005651530 -0.001461988 -0.015214516 3 1 -0.000057178 -0.002573060 0.000409500 4 1 0.001269459 0.000435110 0.000306688 5 1 -0.003847130 0.002635149 -0.017011658 6 6 -0.000624883 0.007412700 -0.013449882 7 6 0.001511117 0.000923398 -0.016450521 8 1 -0.000184364 -0.002313507 0.000422849 9 1 -0.001605948 0.000175849 0.002888567 10 1 0.003458121 0.004190732 -0.018090431 11 6 -0.005231287 -0.004768904 0.016671342 12 6 0.006673286 -0.004003939 0.025971895 13 1 0.002935381 -0.002662168 0.015802903 14 1 0.001084780 0.000497427 0.001020457 15 1 -0.000181270 -0.002411355 0.009986884 16 1 -0.002748045 -0.005647231 0.017247989 ------------------------------------------------------------------- Cartesian Forces: Max 0.025971895 RMS 0.008483576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022314919 RMS 0.004876411 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 --- -0.00494 0.00453 0.00725 0.00950 0.01157 Eigenvalues --- 0.01289 0.01441 0.01574 0.01774 0.01874 Eigenvalues --- 0.02040 0.02139 0.02488 0.02788 0.03077 Eigenvalues --- 0.04060 0.05306 0.05606 0.06222 0.06597 Eigenvalues --- 0.07826 0.08066 0.08578 0.09817 0.11362 Eigenvalues --- 0.12869 0.13007 0.16887 0.26240 0.26537 Eigenvalues --- 0.29005 0.30834 0.31352 0.32106 0.32400 Eigenvalues --- 0.32581 0.33529 0.33952 0.33992 0.55944 Eigenvalues --- 0.58879 0.62014 Eigenvectors required to have negative eigenvalues: D5 D41 D40 D39 A10 1 -0.24161 -0.23121 -0.22679 0.21178 -0.21016 A23 A9 D26 D27 A33 1 0.20742 0.20449 -0.20242 -0.19681 -0.19612 RFO step: Lambda0=2.330368116D-03 Lambda=-2.88815648D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02937284 RMS(Int)= 0.00076941 Iteration 2 RMS(Cart)= 0.00071399 RMS(Int)= 0.00033208 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00033208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57004 0.00759 0.00000 0.00935 0.00918 2.57922 R2 2.06344 -0.00227 0.00000 -0.00249 -0.00249 2.06095 R3 2.69279 0.00026 0.00000 -0.00643 -0.00650 2.68629 R4 2.05720 -0.00124 0.00000 -0.00184 -0.00184 2.05536 R5 2.04026 -0.00019 0.00000 -0.00324 -0.00340 2.03686 R6 4.03222 0.02184 0.00000 0.13422 0.13407 4.16628 R7 3.89462 0.01837 0.00000 0.12376 0.12388 4.01850 R8 2.57368 0.00671 0.00000 0.00828 0.00838 2.58206 R9 2.06437 -0.00213 0.00000 -0.00265 -0.00265 2.06172 R10 2.05826 -0.00140 0.00000 -0.00195 -0.00195 2.05631 R11 2.04441 0.00093 0.00000 -0.00434 -0.00437 2.04004 R12 4.03753 0.02231 0.00000 0.12524 0.12498 4.16250 R13 3.87560 0.01224 0.00000 0.07818 0.07844 3.95404 R14 3.68613 0.01202 0.00000 0.10233 0.10250 3.78863 R15 2.56132 0.00613 0.00000 0.01204 0.01211 2.57343 R16 2.03840 0.00018 0.00000 -0.00290 -0.00290 2.03550 R17 2.05855 -0.00103 0.00000 -0.00217 -0.00217 2.05638 R18 2.04924 -0.00295 0.00000 -0.00098 -0.00113 2.04811 R19 2.03776 -0.00246 0.00000 -0.00201 -0.00179 2.03598 A1 2.08677 -0.00062 0.00000 -0.00212 -0.00202 2.08474 A2 2.14766 -0.00096 0.00000 -0.00789 -0.00865 2.13900 A3 2.04370 0.00135 0.00000 0.00663 0.00672 2.05042 A4 2.12433 -0.00070 0.00000 -0.00182 -0.00202 2.12231 A5 2.13096 0.00005 0.00000 -0.00744 -0.00851 2.12244 A6 1.64886 0.00625 0.00000 0.01455 0.01478 1.66364 A7 2.01590 0.00026 0.00000 0.00042 0.00005 2.01595 A8 1.51969 0.00115 0.00000 -0.00349 -0.00362 1.51608 A9 1.68513 -0.00537 0.00000 0.04227 0.04229 1.72742 A10 1.43271 0.00560 0.00000 -0.04234 -0.04247 1.39025 A11 2.16456 0.00031 0.00000 -0.00853 -0.00896 2.15561 A12 2.04166 0.00071 0.00000 0.00721 0.00719 2.04885 A13 2.07245 -0.00124 0.00000 -0.00153 -0.00154 2.07091 A14 2.11839 -0.00157 0.00000 -0.00139 -0.00119 2.11720 A15 2.14779 0.00197 0.00000 -0.00410 -0.00539 2.14240 A16 1.47968 0.00963 0.00000 0.05471 0.05500 1.53469 A17 2.01245 -0.00060 0.00000 0.00176 0.00208 2.01453 A18 1.69860 -0.00152 0.00000 -0.04831 -0.04830 1.65030 A19 1.63131 -0.00651 0.00000 0.02618 0.02612 1.65743 A20 1.49885 0.00543 0.00000 -0.02921 -0.02953 1.46932 A21 1.79565 0.00436 0.00000 -0.03277 -0.03239 1.76326 A22 1.69253 0.00270 0.00000 0.01306 0.01309 1.70562 A23 1.75930 -0.00389 0.00000 0.04983 0.04985 1.80915 A24 1.37448 0.00090 0.00000 -0.00947 -0.00952 1.36497 A25 2.15791 -0.00119 0.00000 -0.00297 -0.00430 2.15362 A26 2.10714 0.00053 0.00000 -0.00647 -0.00673 2.10042 A27 2.00842 0.00073 0.00000 0.00105 0.00077 2.00919 A28 1.80474 -0.00285 0.00000 -0.03337 -0.03325 1.77150 A29 1.71738 -0.00043 0.00000 0.05195 0.05212 1.76949 A30 2.11021 0.00093 0.00000 -0.00406 -0.00445 2.10576 A31 2.14625 -0.00041 0.00000 -0.00087 -0.00075 2.14550 A32 2.02555 -0.00038 0.00000 0.00309 0.00261 2.02817 A33 1.37050 0.00382 0.00000 -0.04643 -0.04651 1.32399 A34 1.42483 0.00126 0.00000 -0.05070 -0.05057 1.37426 D1 0.05102 0.00134 0.00000 0.01597 0.01586 0.06687 D2 3.01931 -0.00148 0.00000 -0.04739 -0.04728 2.97204 D3 -1.50789 -0.00382 0.00000 0.01123 0.01118 -1.49671 D4 3.08148 -0.00113 0.00000 -0.02059 -0.02064 3.06085 D5 -0.23341 -0.00395 0.00000 -0.08395 -0.08377 -0.31718 D6 1.52258 -0.00629 0.00000 -0.02533 -0.02532 1.49726 D7 -0.01615 -0.00120 0.00000 -0.00211 -0.00206 -0.01821 D8 -3.05422 0.00137 0.00000 0.03045 0.03053 -3.02368 D9 3.01688 -0.00372 0.00000 -0.03832 -0.03838 2.97850 D10 -0.02119 -0.00115 0.00000 -0.00576 -0.00578 -0.02697 D11 1.60272 0.00467 0.00000 0.05204 0.05162 1.65434 D12 -1.70211 0.00193 0.00000 -0.00780 -0.00803 -1.71014 D13 -0.13350 0.00067 0.00000 0.00852 0.00815 -0.12535 D14 -1.88774 -0.00043 0.00000 -0.00934 -0.00943 -1.89718 D15 2.27311 0.00029 0.00000 -0.00713 -0.00702 2.26610 D16 0.25996 -0.00010 0.00000 -0.00710 -0.00686 0.25309 D17 -1.93415 0.00157 0.00000 -0.02229 -0.02268 -1.95683 D18 0.26956 0.00005 0.00000 -0.00665 -0.00641 0.26315 D19 2.25399 0.00143 0.00000 -0.01337 -0.01340 2.24059 D20 -3.06918 0.00018 0.00000 0.02378 0.02362 -3.04556 D21 0.17973 0.00257 0.00000 0.06746 0.06720 0.24693 D22 -1.40406 0.00426 0.00000 0.00026 0.00040 -1.40366 D23 -0.03282 -0.00232 0.00000 -0.00884 -0.00888 -0.04170 D24 -3.06709 0.00007 0.00000 0.03484 0.03469 -3.03240 D25 1.63231 0.00176 0.00000 -0.03236 -0.03211 1.60019 D26 -1.42742 -0.00673 0.00000 -0.07736 -0.07740 -1.50482 D27 -1.88956 -0.00446 0.00000 -0.06280 -0.06287 -1.95244 D28 1.81551 -0.00441 0.00000 -0.03597 -0.03604 1.77947 D29 1.35336 -0.00214 0.00000 -0.02140 -0.02151 1.33185 D30 0.07400 0.00056 0.00000 0.00483 0.00476 0.07876 D31 -0.38815 0.00284 0.00000 0.01939 0.01929 -0.36886 D32 2.00286 0.00082 0.00000 -0.01835 -0.01698 1.98588 D33 -2.16810 0.00019 0.00000 -0.01314 -0.01305 -2.18115 D34 -0.14223 -0.00174 0.00000 -0.01312 -0.01340 -0.15563 D35 2.06683 -0.00385 0.00000 -0.00726 -0.00820 2.05863 D36 -0.14834 -0.00219 0.00000 -0.01542 -0.01587 -0.16421 D37 -0.08141 -0.00098 0.00000 0.01545 0.01542 -0.06599 D38 -1.36616 -0.00068 0.00000 0.01353 0.01363 -1.35253 D39 1.82946 -0.00393 0.00000 0.05606 0.05622 1.88569 D40 -1.96547 0.00229 0.00000 -0.05543 -0.05550 -2.02097 D41 3.03297 0.00258 0.00000 -0.05736 -0.05729 2.97568 D42 -0.05460 -0.00066 0.00000 -0.01483 -0.01469 -0.06929 D43 1.33286 0.00166 0.00000 0.01184 0.01167 1.34453 D44 0.04812 0.00195 0.00000 0.00992 0.00988 0.05800 D45 -3.03945 -0.00129 0.00000 0.05245 0.05247 -2.98697 D46 -0.13661 0.00073 0.00000 0.00762 0.00724 -0.12938 D47 1.71321 0.00078 0.00000 0.06016 0.06012 1.77333 D48 -1.57707 0.00137 0.00000 -0.00426 -0.00444 -1.58151 D49 0.07552 0.00074 0.00000 0.00571 0.00584 0.08136 D50 -1.87977 0.00484 0.00000 0.00881 0.00844 -1.87133 D51 1.31342 0.00170 0.00000 0.04963 0.04947 1.36289 Item Value Threshold Converged? Maximum Force 0.022315 0.000450 NO RMS Force 0.004876 0.000300 NO Maximum Displacement 0.156116 0.001800 NO RMS Displacement 0.029554 0.001200 NO Predicted change in Energy=-1.025796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793231 0.626887 -0.088166 2 6 0 -1.542478 -0.508535 0.022771 3 1 0 -1.285962 1.599401 -0.058900 4 1 0 -2.628081 -0.471792 0.078474 5 1 0 -1.119598 -1.483974 -0.154648 6 6 0 0.628029 0.610708 -0.066117 7 6 0 1.367114 -0.528222 0.087335 8 1 0 1.140717 1.573574 -0.047331 9 1 0 2.449970 -0.490340 0.187682 10 1 0 0.945739 -1.516515 -0.018167 11 6 0 -0.908854 -1.354815 1.957436 12 6 0 0.450646 -1.289548 2.002092 13 1 0 -1.551002 -0.533206 2.227319 14 1 0 -1.409708 -2.313985 1.842145 15 1 0 1.051298 -2.181982 1.870077 16 1 0 0.985819 -0.388567 2.252284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364867 0.000000 3 H 1.090608 2.125057 0.000000 4 H 2.145120 1.087652 2.471840 0.000000 5 H 2.136976 1.077861 3.089344 1.831496 0.000000 6 C 1.421523 2.443708 2.154281 3.434380 2.729420 7 C 2.456047 2.910375 3.403965 3.995603 2.675024 8 H 2.153611 3.397003 2.426844 4.289894 3.803832 9 H 3.441313 3.995893 4.287774 5.079258 3.721063 10 H 2.760994 2.684943 3.832895 3.724644 2.070097 11 C 2.850438 2.204676 3.596556 2.695546 2.126498 12 C 3.096632 2.915516 3.950889 3.721235 2.674882 13 H 2.698426 2.204703 3.137684 2.404455 2.600738 14 H 3.571396 2.566592 4.352456 2.826418 2.181803 15 H 3.889312 3.597309 4.845884 4.435360 3.049511 16 H 3.110284 3.373040 3.801917 4.218132 3.380239 6 7 8 9 10 6 C 0.000000 7 C 1.366366 0.000000 8 H 1.091014 2.118240 0.000000 9 H 2.143872 1.088155 2.455425 0.000000 10 H 2.151353 1.079542 3.096372 1.832518 0.000000 11 C 3.212486 3.059505 4.098207 3.893719 2.714530 12 C 2.814237 2.255178 3.588009 2.815691 2.092386 13 H 3.364011 3.618696 4.105839 4.491072 3.498974 14 H 4.043225 3.738857 5.018756 4.578214 3.105616 15 H 3.424489 2.452108 4.217660 2.765573 2.004858 16 H 2.549813 2.202701 3.026916 2.533116 2.535512 11 12 13 14 15 11 C 0.000000 12 C 1.361798 0.000000 13 H 1.077140 2.151598 0.000000 14 H 1.088188 2.129782 1.827429 0.000000 15 H 2.129327 1.083812 3.101298 2.464702 0.000000 16 H 2.147174 1.077392 2.541063 3.100645 1.834859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055772 1.013613 -0.248805 2 6 0 -0.006093 1.479140 0.488975 3 1 0 -1.533930 1.671450 -0.975470 4 1 0 0.328820 2.511332 0.415486 5 1 0 0.392628 0.919849 1.319638 6 6 0 -1.449975 -0.352138 -0.241321 7 6 0 -0.808621 -1.318389 0.481160 8 1 0 -2.226145 -0.654392 -0.945960 9 1 0 -1.084677 -2.367232 0.392825 10 1 0 -0.102318 -1.089461 1.264831 11 6 0 1.699218 0.282342 -0.232265 12 6 0 1.284908 -1.013146 -0.299732 13 1 0 1.530839 1.000262 -1.017422 14 1 0 2.402987 0.595132 0.536516 15 1 0 1.607387 -1.735671 0.440953 16 1 0 0.702418 -1.399802 -1.119474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034291 3.6545412 2.3080394 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3091221423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997414 0.004240 0.002641 -0.071703 Ang= 8.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523361256 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0090 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 0.001958810 0.005767563 -0.006971762 2 6 -0.003863545 -0.000298583 -0.011892285 3 1 -0.000068478 -0.001606134 0.000252821 4 1 0.000700775 0.000342812 0.000080685 5 1 -0.002849401 0.000619007 -0.013701616 6 6 0.000517355 0.004077625 -0.008867086 7 6 0.000145724 0.002161518 -0.012439646 8 1 -0.000160367 -0.001355908 0.000287363 9 1 -0.001022869 0.000112079 0.001728035 10 1 0.003104408 0.002397902 -0.015858046 11 6 -0.002480942 -0.003297341 0.013184310 12 6 0.003016527 -0.002536928 0.017985237 13 1 0.001941712 -0.000872488 0.013147862 14 1 0.000561949 0.000237134 0.000613356 15 1 0.000288243 -0.002367685 0.008113668 16 1 -0.001789901 -0.003380573 0.014337106 ------------------------------------------------------------------- Cartesian Forces: Max 0.017985237 RMS 0.006405033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016911258 RMS 0.003571491 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 --- -0.00413 0.00455 0.00721 0.00943 0.01120 Eigenvalues --- 0.01288 0.01438 0.01572 0.01771 0.01867 Eigenvalues --- 0.02038 0.02121 0.02478 0.02726 0.03040 Eigenvalues --- 0.04039 0.05275 0.05554 0.06166 0.06540 Eigenvalues --- 0.07764 0.07994 0.08487 0.09728 0.11261 Eigenvalues --- 0.12787 0.12936 0.16817 0.26121 0.26396 Eigenvalues --- 0.28973 0.30799 0.31316 0.32075 0.32387 Eigenvalues --- 0.32566 0.33526 0.33950 0.33990 0.55839 Eigenvalues --- 0.58749 0.61961 Eigenvectors required to have negative eigenvalues: D5 D41 D40 D39 A10 1 -0.24373 -0.23801 -0.23188 0.21743 -0.21600 A23 A9 A33 D26 A29 1 0.20975 0.20964 -0.19918 -0.19673 0.19545 RFO step: Lambda0=1.325280888D-03 Lambda=-2.07222878D-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)= 0.02650957 RMS(Int)= 0.00063055 Iteration 2 RMS(Cart)= 0.00057596 RMS(Int)= 0.00025901 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57922 0.00493 0.00000 0.00778 0.00770 2.58692 R2 2.06095 -0.00139 0.00000 -0.00151 -0.00151 2.05944 R3 2.68629 0.00051 0.00000 -0.00438 -0.00441 2.68188 R4 2.05536 -0.00068 0.00000 -0.00091 -0.00091 2.05446 R5 2.03686 0.00039 0.00000 -0.00010 -0.00021 2.03666 R6 4.16628 0.01677 0.00000 0.13523 0.13519 4.30147 R7 4.01850 0.01431 0.00000 0.12417 0.12420 4.14270 R8 2.58206 0.00372 0.00000 0.00513 0.00519 2.58724 R9 2.06172 -0.00127 0.00000 -0.00156 -0.00156 2.06015 R10 2.05631 -0.00086 0.00000 -0.00127 -0.00127 2.05504 R11 2.04004 0.00102 0.00000 -0.00237 -0.00242 2.03762 R12 4.16250 0.01691 0.00000 0.12996 0.12971 4.29222 R13 3.95404 0.01019 0.00000 0.09060 0.09074 4.04478 R14 3.78863 0.00965 0.00000 0.10204 0.10227 3.89090 R15 2.57343 0.00372 0.00000 0.00950 0.00953 2.58295 R16 2.03550 0.00063 0.00000 0.00008 0.00009 2.03559 R17 2.05638 -0.00054 0.00000 -0.00145 -0.00145 2.05493 R18 2.04811 -0.00154 0.00000 0.00041 0.00023 2.04834 R19 2.03598 -0.00121 0.00000 -0.00014 0.00003 2.03601 A1 2.08474 -0.00061 0.00000 -0.00332 -0.00322 2.08152 A2 2.13900 -0.00018 0.00000 -0.00377 -0.00431 2.13469 A3 2.05042 0.00057 0.00000 0.00347 0.00354 2.05396 A4 2.12231 -0.00045 0.00000 -0.00373 -0.00392 2.11839 A5 2.12244 -0.00016 0.00000 -0.00557 -0.00632 2.11612 A6 1.66364 0.00389 0.00000 0.00611 0.00627 1.66990 A7 2.01595 0.00024 0.00000 -0.00168 -0.00211 2.01384 A8 1.51608 0.00091 0.00000 0.00017 0.00012 1.51620 A9 1.72742 -0.00336 0.00000 0.04239 0.04236 1.76978 A10 1.39025 0.00349 0.00000 -0.04316 -0.04323 1.34701 A11 2.15561 0.00035 0.00000 -0.00654 -0.00691 2.14869 A12 2.04885 0.00025 0.00000 0.00386 0.00390 2.05275 A13 2.07091 -0.00079 0.00000 -0.00028 -0.00024 2.07066 A14 2.11720 -0.00102 0.00000 -0.00086 -0.00080 2.11640 A15 2.14240 0.00126 0.00000 -0.00540 -0.00638 2.13602 A16 1.53469 0.00629 0.00000 0.04162 0.04168 1.57637 A17 2.01453 -0.00045 0.00000 0.00112 0.00130 2.01583 A18 1.65030 -0.00090 0.00000 -0.03573 -0.03561 1.61469 A19 1.65743 -0.00429 0.00000 0.02724 0.02721 1.68464 A20 1.46932 0.00356 0.00000 -0.03103 -0.03130 1.43802 A21 1.76326 0.00281 0.00000 -0.03309 -0.03288 1.73038 A22 1.70562 0.00193 0.00000 0.00984 0.00987 1.71549 A23 1.80915 -0.00229 0.00000 0.05065 0.05076 1.85991 A24 1.36497 0.00035 0.00000 -0.01251 -0.01255 1.35241 A25 2.15362 -0.00124 0.00000 -0.00826 -0.00934 2.14427 A26 2.10042 0.00066 0.00000 -0.00353 -0.00376 2.09665 A27 2.00919 0.00064 0.00000 0.00106 0.00089 2.01008 A28 1.77150 -0.00155 0.00000 -0.02121 -0.02120 1.75030 A29 1.76949 -0.00018 0.00000 0.04998 0.05016 1.81965 A30 2.10576 0.00085 0.00000 -0.00126 -0.00170 2.10406 A31 2.14550 -0.00044 0.00000 -0.00335 -0.00348 2.14202 A32 2.02817 -0.00027 0.00000 0.00087 0.00049 2.02866 A33 1.32399 0.00228 0.00000 -0.04746 -0.04758 1.27641 A34 1.37426 0.00074 0.00000 -0.04843 -0.04842 1.32584 D1 0.06687 0.00086 0.00000 0.01350 0.01340 0.08028 D2 2.97204 -0.00104 0.00000 -0.04364 -0.04359 2.92845 D3 -1.49671 -0.00256 0.00000 0.00987 0.00979 -1.48693 D4 3.06085 -0.00089 0.00000 -0.01563 -0.01569 3.04515 D5 -0.31718 -0.00279 0.00000 -0.07277 -0.07269 -0.38986 D6 1.49726 -0.00431 0.00000 -0.01926 -0.01931 1.47795 D7 -0.01821 -0.00073 0.00000 -0.00007 -0.00009 -0.01830 D8 -3.02368 0.00108 0.00000 0.02556 0.02558 -2.99810 D9 2.97850 -0.00254 0.00000 -0.02918 -0.02928 2.94923 D10 -0.02697 -0.00073 0.00000 -0.00356 -0.00360 -0.03058 D11 1.65434 0.00290 0.00000 0.04049 0.04024 1.69458 D12 -1.71014 0.00102 0.00000 -0.01360 -0.01372 -1.72386 D13 -0.12535 0.00046 0.00000 0.00663 0.00636 -0.11899 D14 -1.89718 -0.00018 0.00000 -0.00944 -0.00943 -1.90660 D15 2.26610 0.00023 0.00000 -0.00566 -0.00547 2.26063 D16 0.25309 -0.00009 0.00000 -0.00458 -0.00438 0.24871 D17 -1.95683 0.00138 0.00000 -0.01693 -0.01736 -1.97420 D18 0.26315 0.00000 0.00000 -0.00394 -0.00370 0.25945 D19 2.24059 0.00101 0.00000 -0.01124 -0.01135 2.22924 D20 -3.04556 0.00023 0.00000 0.01695 0.01693 -3.02863 D21 0.24693 0.00195 0.00000 0.05945 0.05927 0.30620 D22 -1.40366 0.00299 0.00000 0.00040 0.00057 -1.40310 D23 -0.04170 -0.00152 0.00000 -0.00868 -0.00870 -0.05040 D24 -3.03240 0.00019 0.00000 0.03382 0.03364 -2.99875 D25 1.60019 0.00124 0.00000 -0.02523 -0.02506 1.57513 D26 -1.50482 -0.00451 0.00000 -0.06116 -0.06103 -1.56584 D27 -1.95244 -0.00287 0.00000 -0.04585 -0.04591 -1.99835 D28 1.77947 -0.00283 0.00000 -0.02086 -0.02083 1.75865 D29 1.33185 -0.00119 0.00000 -0.00555 -0.00571 1.32614 D30 0.07876 0.00034 0.00000 0.00553 0.00544 0.08420 D31 -0.36886 0.00199 0.00000 0.02083 0.02055 -0.34831 D32 1.98588 0.00050 0.00000 -0.01735 -0.01650 1.96938 D33 -2.18115 -0.00007 0.00000 -0.01547 -0.01537 -2.19652 D34 -0.15563 -0.00121 0.00000 -0.01561 -0.01591 -0.17154 D35 2.05863 -0.00274 0.00000 -0.00994 -0.01066 2.04797 D36 -0.16421 -0.00154 0.00000 -0.01806 -0.01855 -0.18276 D37 -0.06599 -0.00044 0.00000 0.01636 0.01630 -0.04969 D38 -1.35253 -0.00028 0.00000 0.01439 0.01447 -1.33806 D39 1.88569 -0.00210 0.00000 0.06241 0.06246 1.94814 D40 -2.02097 0.00150 0.00000 -0.05192 -0.05189 -2.07286 D41 2.97568 0.00166 0.00000 -0.05390 -0.05372 2.92197 D42 -0.06929 -0.00016 0.00000 -0.00588 -0.00573 -0.07502 D43 1.34453 0.00110 0.00000 0.00732 0.00719 1.35172 D44 0.05800 0.00126 0.00000 0.00535 0.00536 0.06336 D45 -2.98697 -0.00056 0.00000 0.05337 0.05335 -2.93363 D46 -0.12938 0.00049 0.00000 0.00560 0.00529 -0.12408 D47 1.77333 0.00059 0.00000 0.05387 0.05368 1.82701 D48 -1.58151 0.00099 0.00000 -0.00303 -0.00318 -1.58469 D49 0.08136 0.00049 0.00000 0.00678 0.00691 0.08827 D50 -1.87133 0.00283 0.00000 -0.00333 -0.00349 -1.87482 D51 1.36289 0.00103 0.00000 0.04280 0.04267 1.40556 Item Value Threshold Converged? Maximum Force 0.016911 0.000450 NO RMS Force 0.003571 0.000300 NO Maximum Displacement 0.145710 0.001800 NO RMS Displacement 0.026620 0.001200 NO Predicted change in Energy=-7.580520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796888 0.630047 -0.117400 2 6 0 -1.541486 -0.511382 0.011883 3 1 0 -1.295389 1.598418 -0.079521 4 1 0 -2.626083 -0.475284 0.077381 5 1 0 -1.124110 -1.479472 -0.212059 6 6 0 0.621974 0.617352 -0.089555 7 6 0 1.356337 -0.524378 0.088285 8 1 0 1.135454 1.578625 -0.061291 9 1 0 2.436508 -0.487581 0.208674 10 1 0 0.938511 -1.507995 -0.055122 11 6 0 -0.902109 -1.345705 1.964788 12 6 0 0.462734 -1.297966 2.021138 13 1 0 -1.529213 -0.531698 2.288000 14 1 0 -1.410172 -2.298732 1.837911 15 1 0 1.051755 -2.197160 1.881786 16 1 0 1.002595 -0.418001 2.329390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368941 0.000000 3 H 1.089807 2.126070 0.000000 4 H 2.146078 1.087173 2.468928 0.000000 5 H 2.136844 1.077752 3.085499 1.829779 0.000000 6 C 1.419192 2.442312 2.153804 3.430976 2.731389 7 C 2.451812 2.898859 3.400893 3.982738 2.674888 8 H 2.153345 3.396982 2.430991 4.287999 3.805301 9 H 3.436608 3.982930 4.285032 5.064309 3.720063 10 H 2.754399 2.673595 3.826318 3.713541 2.068780 11 C 2.872312 2.217822 3.605791 2.700375 2.192223 12 C 3.142806 2.944947 3.986578 3.741095 2.745576 13 H 2.769820 2.276241 3.193309 2.468430 2.704197 14 H 3.574508 2.558562 4.344824 2.811205 2.226072 15 H 3.925217 3.614316 4.874651 4.443786 3.103813 16 H 3.212994 3.442660 3.892239 4.271081 3.479736 6 7 8 9 10 6 C 0.000000 7 C 1.369110 0.000000 8 H 1.090187 2.119855 0.000000 9 H 2.145310 1.087482 2.456589 0.000000 10 H 2.149065 1.078261 3.092903 1.831619 0.000000 11 C 3.224398 3.049003 4.099801 3.868679 2.737564 12 C 2.854614 2.265587 3.614394 2.799560 2.140404 13 H 3.405978 3.628388 4.131959 4.478000 3.540203 14 H 4.043301 3.723318 5.012093 4.553200 3.118517 15 H 3.463000 2.471359 4.247247 2.763965 2.058976 16 H 2.658594 2.271344 3.117615 2.560934 2.622612 11 12 13 14 15 11 C 0.000000 12 C 1.366840 0.000000 13 H 1.077187 2.150868 0.000000 14 H 1.087422 2.131403 1.827337 0.000000 15 H 2.132944 1.083935 3.098414 2.464412 0.000000 16 H 2.149760 1.077408 2.534698 3.098410 1.835259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157740 0.920953 -0.253484 2 6 0 -0.146261 1.476104 0.483210 3 1 0 -1.674245 1.531208 -0.994086 4 1 0 0.103138 2.530829 0.397774 5 1 0 0.254303 0.975315 1.349414 6 6 0 -1.426119 -0.472602 -0.244387 7 6 0 -0.689105 -1.371472 0.479013 8 1 0 -2.156375 -0.851248 -0.959831 9 1 0 -0.853748 -2.442239 0.384320 10 1 0 -0.046039 -1.070701 1.290585 11 6 0 1.671127 0.423835 -0.229928 12 6 0 1.393951 -0.913465 -0.285180 13 1 0 1.488304 1.093114 -1.053926 14 1 0 2.324393 0.814238 0.546806 15 1 0 1.772870 -1.586600 0.475231 16 1 0 0.912283 -1.374037 -1.131748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985787 3.5935491 2.2861725 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4366552711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 0.003358 0.003586 -0.044179 Ang= 5.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.530991810 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0093 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 0.001199606 0.003331102 -0.004317688 2 6 -0.002545695 0.000109706 -0.009220277 3 1 -0.000015910 -0.000909351 0.000136890 4 1 0.000363863 0.000291103 -0.000068277 5 1 -0.002063268 -0.000370177 -0.010549354 6 6 0.000387173 0.002590366 -0.005683636 7 6 -0.000334575 0.002155716 -0.008975867 8 1 -0.000127055 -0.000792875 0.000188430 9 1 -0.000585617 0.000076388 0.000823973 10 1 0.002773069 0.001024610 -0.013488189 11 6 -0.000716289 -0.002056356 0.010233816 12 6 0.001103576 -0.001609564 0.012169365 13 1 0.001211271 0.000023500 0.010452182 14 1 0.000223185 0.000119158 0.000300599 15 1 0.000367234 -0.001998752 0.006451455 16 1 -0.001240566 -0.001984572 0.011546579 ------------------------------------------------------------------- Cartesian Forces: Max 0.013488189 RMS 0.004815555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012549274 RMS 0.002592714 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 --- -0.00335 0.00456 0.00724 0.00937 0.01115 Eigenvalues --- 0.01286 0.01437 0.01570 0.01770 0.01853 Eigenvalues --- 0.02032 0.02095 0.02469 0.02666 0.03017 Eigenvalues --- 0.04015 0.05227 0.05496 0.06106 0.06463 Eigenvalues --- 0.07703 0.07910 0.08381 0.09631 0.11155 Eigenvalues --- 0.12707 0.12867 0.16745 0.25967 0.26211 Eigenvalues --- 0.28937 0.30756 0.31273 0.32044 0.32372 Eigenvalues --- 0.32551 0.33522 0.33948 0.33987 0.55743 Eigenvalues --- 0.58624 0.61927 Eigenvectors required to have negative eigenvalues: D5 D41 D40 A10 A9 1 -0.24353 -0.24252 -0.23428 -0.21857 0.21216 D39 A23 A33 D47 D26 1 0.21068 0.20802 -0.19832 0.19798 -0.19532 RFO step: Lambda0=9.110841949D-04 Lambda=-1.45116940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02520806 RMS(Int)= 0.00060361 Iteration 2 RMS(Cart)= 0.00054933 RMS(Int)= 0.00024889 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58692 0.00307 0.00000 0.00754 0.00749 2.59441 R2 2.05944 -0.00080 0.00000 -0.00079 -0.00079 2.05864 R3 2.68188 0.00031 0.00000 -0.00629 -0.00631 2.67558 R4 2.05446 -0.00036 0.00000 -0.00034 -0.00034 2.05412 R5 2.03666 0.00062 0.00000 0.00151 0.00142 2.03808 R6 4.30147 0.01255 0.00000 0.12974 0.12972 4.43119 R7 4.14270 0.01083 0.00000 0.11939 0.11943 4.26213 R8 2.58724 0.00239 0.00000 0.00525 0.00528 2.59253 R9 2.06015 -0.00076 0.00000 -0.00102 -0.00102 2.05914 R10 2.05504 -0.00049 0.00000 -0.00068 -0.00068 2.05437 R11 2.03762 0.00111 0.00000 -0.00063 -0.00068 2.03694 R12 4.29222 0.01254 0.00000 0.12872 0.12848 4.42069 R13 4.04478 0.00822 0.00000 0.09637 0.09651 4.14129 R14 3.89090 0.00753 0.00000 0.10375 0.10395 3.99485 R15 2.58295 0.00213 0.00000 0.00921 0.00923 2.59218 R16 2.03559 0.00081 0.00000 0.00167 0.00168 2.03727 R17 2.05493 -0.00025 0.00000 -0.00087 -0.00087 2.05406 R18 2.04834 -0.00077 0.00000 0.00033 0.00012 2.04846 R19 2.03601 -0.00050 0.00000 0.00079 0.00095 2.03696 A1 2.08152 -0.00041 0.00000 -0.00224 -0.00215 2.07937 A2 2.13469 0.00014 0.00000 -0.00378 -0.00423 2.13046 A3 2.05396 0.00009 0.00000 0.00224 0.00231 2.05627 A4 2.11839 -0.00036 0.00000 -0.00520 -0.00538 2.11302 A5 2.11612 -0.00012 0.00000 -0.00430 -0.00489 2.11123 A6 1.66990 0.00230 0.00000 0.00014 0.00024 1.67014 A7 2.01384 0.00018 0.00000 -0.00350 -0.00397 2.00987 A8 1.51620 0.00072 0.00000 0.00138 0.00136 1.51756 A9 1.76978 -0.00209 0.00000 0.04486 0.04480 1.81458 A10 1.34701 0.00216 0.00000 -0.04617 -0.04621 1.30080 A11 2.14869 0.00034 0.00000 -0.00647 -0.00682 2.14188 A12 2.05275 0.00003 0.00000 0.00349 0.00354 2.05629 A13 2.07066 -0.00053 0.00000 -0.00023 -0.00018 2.07048 A14 2.11640 -0.00066 0.00000 -0.00124 -0.00125 2.11515 A15 2.13602 0.00084 0.00000 -0.00459 -0.00551 2.13051 A16 1.57637 0.00394 0.00000 0.03332 0.03321 1.60958 A17 2.01583 -0.00036 0.00000 -0.00104 -0.00090 2.01493 A18 1.61469 -0.00047 0.00000 -0.03043 -0.03023 1.58446 A19 1.68464 -0.00267 0.00000 0.03244 0.03239 1.71703 A20 1.43802 0.00213 0.00000 -0.03717 -0.03738 1.40064 A21 1.73038 0.00165 0.00000 -0.03762 -0.03745 1.69293 A22 1.71549 0.00134 0.00000 0.00850 0.00846 1.72395 A23 1.85991 -0.00134 0.00000 0.05328 0.05341 1.91333 A24 1.35241 0.00005 0.00000 -0.01493 -0.01491 1.33750 A25 2.14427 -0.00102 0.00000 -0.01012 -0.01120 2.13307 A26 2.09665 0.00062 0.00000 -0.00272 -0.00297 2.09369 A27 2.01008 0.00044 0.00000 -0.00052 -0.00063 2.00945 A28 1.75030 -0.00079 0.00000 -0.01716 -0.01710 1.73320 A29 1.81965 0.00006 0.00000 0.05288 0.05304 1.87269 A30 2.10406 0.00079 0.00000 -0.00038 -0.00092 2.10313 A31 2.14202 -0.00055 0.00000 -0.00682 -0.00707 2.13496 A32 2.02866 -0.00012 0.00000 0.00095 0.00057 2.02923 A33 1.27641 0.00133 0.00000 -0.05015 -0.05027 1.22614 A34 1.32584 0.00035 0.00000 -0.05078 -0.05081 1.27503 D1 0.08028 0.00054 0.00000 0.01265 0.01258 0.09286 D2 2.92845 -0.00067 0.00000 -0.04146 -0.04140 2.88705 D3 -1.48693 -0.00168 0.00000 0.01144 0.01137 -1.47556 D4 3.04515 -0.00064 0.00000 -0.01258 -0.01263 3.03252 D5 -0.38986 -0.00185 0.00000 -0.06669 -0.06661 -0.45647 D6 1.47795 -0.00286 0.00000 -0.01379 -0.01385 1.46410 D7 -0.01830 -0.00044 0.00000 -0.00005 -0.00008 -0.01838 D8 -2.99810 0.00079 0.00000 0.02318 0.02320 -2.97490 D9 2.94923 -0.00165 0.00000 -0.02532 -0.02540 2.92383 D10 -0.03058 -0.00042 0.00000 -0.00209 -0.00211 -0.03269 D11 1.69458 0.00167 0.00000 0.03413 0.03399 1.72857 D12 -1.72386 0.00045 0.00000 -0.01718 -0.01720 -1.74106 D13 -0.11899 0.00030 0.00000 0.00522 0.00500 -0.11399 D14 -1.90660 -0.00012 0.00000 -0.00964 -0.00955 -1.91615 D15 2.26063 0.00020 0.00000 -0.00453 -0.00426 2.25637 D16 0.24871 -0.00006 0.00000 -0.00279 -0.00257 0.24614 D17 -1.97420 0.00104 0.00000 -0.01702 -0.01751 -1.99170 D18 0.25945 0.00000 0.00000 -0.00200 -0.00172 0.25773 D19 2.22924 0.00064 0.00000 -0.01212 -0.01228 2.21696 D20 -3.02863 0.00019 0.00000 0.01422 0.01421 -3.01442 D21 0.30620 0.00144 0.00000 0.05828 0.05813 0.36434 D22 -1.40310 0.00201 0.00000 -0.00119 -0.00104 -1.40414 D23 -0.05040 -0.00100 0.00000 -0.00892 -0.00893 -0.05933 D24 -2.99875 0.00025 0.00000 0.03514 0.03499 -2.96376 D25 1.57513 0.00082 0.00000 -0.02433 -0.02418 1.55095 D26 -1.56584 -0.00291 0.00000 -0.05418 -0.05401 -1.61985 D27 -1.99835 -0.00170 0.00000 -0.03822 -0.03833 -2.03668 D28 1.75865 -0.00169 0.00000 -0.01249 -0.01244 1.74621 D29 1.32614 -0.00048 0.00000 0.00347 0.00324 1.32938 D30 0.08420 0.00021 0.00000 0.00583 0.00572 0.08992 D31 -0.34831 0.00142 0.00000 0.02179 0.02140 -0.32691 D32 1.96938 0.00032 0.00000 -0.01476 -0.01406 1.95532 D33 -2.19652 -0.00015 0.00000 -0.01518 -0.01506 -2.21158 D34 -0.17154 -0.00086 0.00000 -0.01736 -0.01769 -0.18923 D35 2.04797 -0.00207 0.00000 -0.01301 -0.01365 2.03432 D36 -0.18276 -0.00111 0.00000 -0.02003 -0.02058 -0.20334 D37 -0.04969 -0.00020 0.00000 0.01667 0.01659 -0.03310 D38 -1.33806 -0.00008 0.00000 0.01472 0.01477 -1.32329 D39 1.94814 -0.00102 0.00000 0.06780 0.06779 2.01594 D40 -2.07286 0.00094 0.00000 -0.05353 -0.05344 -2.12629 D41 2.92197 0.00106 0.00000 -0.05547 -0.05526 2.86671 D42 -0.07502 0.00012 0.00000 -0.00239 -0.00223 -0.07725 D43 1.35172 0.00065 0.00000 0.00404 0.00394 1.35567 D44 0.06336 0.00077 0.00000 0.00210 0.00212 0.06548 D45 -2.93363 -0.00017 0.00000 0.05518 0.05515 -2.87848 D46 -0.12408 0.00031 0.00000 0.00402 0.00375 -0.12034 D47 1.82701 0.00041 0.00000 0.05281 0.05263 1.87964 D48 -1.58469 0.00073 0.00000 -0.00238 -0.00243 -1.58712 D49 0.08827 0.00034 0.00000 0.00759 0.00775 0.09602 D50 -1.87482 0.00162 0.00000 -0.00864 -0.00870 -1.88352 D51 1.40556 0.00065 0.00000 0.04238 0.04231 1.44787 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.138311 0.001800 NO RMS Displacement 0.025303 0.001200 NO Predicted change in Energy=-5.437717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799935 0.630257 -0.141131 2 6 0 -1.539029 -0.517926 0.001274 3 1 0 -1.303899 1.594880 -0.093285 4 1 0 -2.622967 -0.481846 0.074320 5 1 0 -1.129391 -1.478535 -0.268168 6 6 0 0.615514 0.621999 -0.108252 7 6 0 1.346062 -0.522512 0.088017 8 1 0 1.128816 1.582339 -0.068243 9 1 0 2.423805 -0.485809 0.225720 10 1 0 0.935838 -1.502043 -0.096668 11 6 0 -0.895785 -1.331365 1.970291 12 6 0 0.474044 -1.302427 2.036282 13 1 0 -1.506416 -0.526205 2.345918 14 1 0 -1.412756 -2.277644 1.833266 15 1 0 1.051066 -2.208731 1.892365 16 1 0 1.015454 -0.445343 2.402581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372903 0.000000 3 H 1.089388 2.127951 0.000000 4 H 2.146308 1.086995 2.465932 0.000000 5 H 2.138150 1.078505 3.083329 1.827965 0.000000 6 C 1.415855 2.439975 2.151945 3.426305 2.735418 7 C 2.446771 2.886398 3.396839 3.969261 2.677446 8 H 2.152174 3.396077 2.432876 4.284514 3.808992 9 H 3.431135 3.969315 4.280983 5.049044 3.722181 10 H 2.749834 2.665154 3.821958 3.706093 2.072471 11 C 2.883617 2.225415 3.603860 2.701767 2.255422 12 C 3.177957 2.968023 4.011299 3.756877 2.812917 13 H 2.832301 2.344885 3.238785 2.531563 2.807583 14 H 3.567868 2.543373 4.326649 2.789873 2.266031 15 H 3.952361 3.625415 4.894499 4.448138 3.155230 16 H 3.305000 3.506697 3.971304 4.319750 3.577813 6 7 8 9 10 6 C 0.000000 7 C 1.371907 0.000000 8 H 1.089647 2.121794 0.000000 9 H 2.146787 1.087125 2.457773 0.000000 10 H 2.148091 1.077902 3.090543 1.830495 0.000000 11 C 3.228002 3.036952 4.091979 3.844239 2.767000 12 C 2.884867 2.272536 3.630375 2.783266 2.191477 13 H 3.441499 3.637961 4.149528 4.465816 3.589302 14 H 4.036249 3.706408 4.997479 4.529248 3.137212 15 H 3.493595 2.487173 4.268751 2.762350 2.113985 16 H 2.757437 2.339330 3.198330 2.593032 2.714627 11 12 13 14 15 11 C 0.000000 12 C 1.371722 0.000000 13 H 1.078076 2.149562 0.000000 14 H 1.086959 2.133607 1.827327 0.000000 15 H 2.136837 1.083999 3.094724 2.465494 0.000000 16 H 2.150521 1.077911 2.523802 3.094778 1.836063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225254 0.848010 -0.259528 2 6 0 -0.247302 1.464576 0.480959 3 1 0 -1.760488 1.422609 -1.014595 4 1 0 -0.059957 2.531045 0.385542 5 1 0 0.137158 1.010206 1.380354 6 6 0 -1.402142 -0.556719 -0.249927 7 6 0 -0.601614 -1.399992 0.478203 8 1 0 -2.088588 -0.987767 -0.978158 9 1 0 -0.682694 -2.479443 0.377942 10 1 0 -0.023063 -1.055174 1.319780 11 6 0 1.639839 0.523064 -0.229482 12 6 0 1.468968 -0.837356 -0.270494 13 1 0 1.465975 1.150317 -1.088885 14 1 0 2.246579 0.970574 0.553513 15 1 0 1.884465 -1.467746 0.507340 16 1 0 1.085643 -1.344115 -1.141212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975724 3.5469463 2.2732589 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7783854534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 0.002745 0.003807 -0.031704 Ang= 3.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536434636 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0095 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 0.000513687 0.001852751 -0.002428115 2 6 -0.001966367 0.000193573 -0.006502842 3 1 -0.000014685 -0.000501078 -0.000006200 4 1 0.000143112 0.000240689 -0.000193240 5 1 -0.001369037 -0.000855278 -0.007621642 6 6 0.000622686 0.001767600 -0.003274879 7 6 -0.000175598 0.001285091 -0.005616717 8 1 -0.000114409 -0.000429442 0.000107092 9 1 -0.000283410 0.000107438 0.000024043 10 1 0.002349526 0.000242160 -0.011141243 11 6 -0.000343226 -0.001293803 0.007429018 12 6 -0.000019598 -0.000369208 0.007048949 13 1 0.000791968 0.000485480 0.007828872 14 1 0.000047636 0.000037733 0.000224504 15 1 0.000476650 -0.001634035 0.004969479 16 1 -0.000658934 -0.001129669 0.009152922 ------------------------------------------------------------------- Cartesian Forces: Max 0.011141243 RMS 0.003465346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008808595 RMS 0.001797323 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 --- -0.00298 0.00448 0.00724 0.00921 0.01080 Eigenvalues --- 0.01283 0.01435 0.01567 0.01767 0.01840 Eigenvalues --- 0.02024 0.02096 0.02458 0.02627 0.02997 Eigenvalues --- 0.03982 0.05162 0.05434 0.06069 0.06398 Eigenvalues --- 0.07634 0.07832 0.08252 0.09521 0.11078 Eigenvalues --- 0.12626 0.12798 0.16670 0.25769 0.25974 Eigenvalues --- 0.28893 0.30726 0.31219 0.32012 0.32357 Eigenvalues --- 0.32543 0.33519 0.33945 0.33985 0.55664 Eigenvalues --- 0.58498 0.61882 Eigenvectors required to have negative eigenvalues: D41 D5 D40 A10 D39 1 0.24679 0.24203 0.23402 0.21682 -0.21414 A9 A23 A29 D47 A33 1 -0.21015 -0.20467 -0.19959 -0.19641 0.19591 RFO step: Lambda0=4.399960597D-04 Lambda=-9.47990971D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.02353843 RMS(Int)= 0.00056046 Iteration 2 RMS(Cart)= 0.00047892 RMS(Int)= 0.00022897 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59441 0.00201 0.00000 0.00622 0.00617 2.60058 R2 2.05864 -0.00044 0.00000 -0.00032 -0.00032 2.05832 R3 2.67558 0.00069 0.00000 -0.00286 -0.00286 2.67272 R4 2.05412 -0.00015 0.00000 0.00017 0.00017 2.05429 R5 2.03808 0.00072 0.00000 0.00334 0.00325 2.04133 R6 4.43119 0.00881 0.00000 0.12463 0.12465 4.55584 R7 4.26213 0.00762 0.00000 0.10949 0.10952 4.37165 R8 2.59253 0.00168 0.00000 0.00451 0.00456 2.59709 R9 2.05914 -0.00043 0.00000 -0.00058 -0.00058 2.05856 R10 2.05437 -0.00027 0.00000 -0.00038 -0.00038 2.05399 R11 2.03694 0.00097 0.00000 0.00032 0.00031 2.03725 R12 4.42069 0.00879 0.00000 0.13280 0.13256 4.55326 R13 4.14129 0.00632 0.00000 0.11146 0.11148 4.25277 R14 3.99485 0.00559 0.00000 0.11096 0.11127 4.10612 R15 2.59218 0.00155 0.00000 0.00764 0.00764 2.59982 R16 2.03727 0.00081 0.00000 0.00388 0.00389 2.04116 R17 2.05406 -0.00009 0.00000 -0.00059 -0.00059 2.05347 R18 2.04846 -0.00015 0.00000 0.00078 0.00048 2.04895 R19 2.03696 0.00009 0.00000 0.00213 0.00229 2.03924 A1 2.07937 -0.00040 0.00000 -0.00311 -0.00301 2.07636 A2 2.13046 0.00042 0.00000 0.00032 0.00000 2.13046 A3 2.05627 -0.00014 0.00000 -0.00021 -0.00012 2.05614 A4 2.11302 -0.00021 0.00000 -0.00585 -0.00593 2.10709 A5 2.11123 -0.00012 0.00000 -0.00212 -0.00246 2.10877 A6 1.67014 0.00116 0.00000 -0.00530 -0.00525 1.66489 A7 2.00987 0.00012 0.00000 -0.00470 -0.00510 2.00477 A8 1.51756 0.00061 0.00000 0.00736 0.00736 1.52493 A9 1.81458 -0.00117 0.00000 0.03611 0.03605 1.85063 A10 1.30080 0.00119 0.00000 -0.03800 -0.03805 1.26275 A11 2.14188 0.00030 0.00000 -0.00283 -0.00306 2.13882 A12 2.05629 -0.00012 0.00000 0.00036 0.00040 2.05669 A13 2.07048 -0.00029 0.00000 -0.00031 -0.00026 2.07022 A14 2.11515 -0.00039 0.00000 -0.00338 -0.00358 2.11157 A15 2.13051 0.00046 0.00000 -0.00580 -0.00652 2.12399 A16 1.60958 0.00212 0.00000 0.02063 0.02043 1.63001 A17 2.01493 -0.00024 0.00000 -0.00061 -0.00075 2.01418 A18 1.58446 -0.00010 0.00000 -0.01725 -0.01699 1.56748 A19 1.71703 -0.00137 0.00000 0.03875 0.03873 1.75576 A20 1.40064 0.00105 0.00000 -0.04372 -0.04388 1.35676 A21 1.69293 0.00072 0.00000 -0.04535 -0.04521 1.64772 A22 1.72395 0.00087 0.00000 0.00695 0.00698 1.73093 A23 1.91333 -0.00064 0.00000 0.04712 0.04731 1.96063 A24 1.33750 -0.00007 0.00000 -0.01519 -0.01520 1.32230 A25 2.13307 -0.00084 0.00000 -0.01406 -0.01485 2.11822 A26 2.09369 0.00054 0.00000 0.00014 -0.00003 2.09366 A27 2.00945 0.00033 0.00000 0.00086 0.00085 2.01030 A28 1.73320 -0.00014 0.00000 -0.00736 -0.00741 1.72578 A29 1.87269 0.00019 0.00000 0.05420 0.05439 1.92709 A30 2.10313 0.00073 0.00000 0.00161 0.00089 2.10402 A31 2.13496 -0.00053 0.00000 -0.00831 -0.00886 2.12610 A32 2.02923 -0.00016 0.00000 -0.00352 -0.00391 2.02532 A33 1.22614 0.00066 0.00000 -0.04431 -0.04443 1.18171 A34 1.27503 0.00003 0.00000 -0.05221 -0.05235 1.22268 D1 0.09286 0.00031 0.00000 0.00936 0.00934 0.10220 D2 2.88705 -0.00041 0.00000 -0.03494 -0.03489 2.85216 D3 -1.47556 -0.00108 0.00000 0.00450 0.00444 -1.47112 D4 3.03252 -0.00045 0.00000 -0.00817 -0.00819 3.02433 D5 -0.45647 -0.00116 0.00000 -0.05246 -0.05242 -0.50889 D6 1.46410 -0.00184 0.00000 -0.01302 -0.01309 1.45102 D7 -0.01838 -0.00018 0.00000 0.00336 0.00334 -0.01504 D8 -2.97490 0.00058 0.00000 0.02087 0.02089 -2.95401 D9 2.92383 -0.00095 0.00000 -0.01426 -0.01431 2.90952 D10 -0.03269 -0.00019 0.00000 0.00324 0.00323 -0.02946 D11 1.72857 0.00077 0.00000 0.02079 0.02075 1.74932 D12 -1.74106 0.00003 0.00000 -0.02129 -0.02123 -1.76229 D13 -0.11399 0.00019 0.00000 0.00329 0.00319 -0.11080 D14 -1.91615 -0.00001 0.00000 -0.00603 -0.00581 -1.92196 D15 2.25637 0.00016 0.00000 -0.00079 -0.00047 2.25590 D16 0.24614 -0.00005 0.00000 0.00012 0.00025 0.24639 D17 -1.99170 0.00079 0.00000 -0.00911 -0.00952 -2.00123 D18 0.25773 0.00000 0.00000 0.00141 0.00161 0.25934 D19 2.21696 0.00040 0.00000 -0.00727 -0.00746 2.20950 D20 -3.01442 0.00013 0.00000 0.00518 0.00524 -3.00918 D21 0.36434 0.00109 0.00000 0.05585 0.05572 0.42006 D22 -1.40414 0.00127 0.00000 -0.00270 -0.00252 -1.40666 D23 -0.05933 -0.00062 0.00000 -0.01239 -0.01237 -0.07170 D24 -2.96376 0.00033 0.00000 0.03828 0.03811 -2.92565 D25 1.55095 0.00052 0.00000 -0.02028 -0.02013 1.53082 D26 -1.61985 -0.00163 0.00000 -0.04291 -0.04266 -1.66251 D27 -2.03668 -0.00085 0.00000 -0.02732 -0.02753 -2.06421 D28 1.74621 -0.00070 0.00000 0.00535 0.00549 1.75170 D29 1.32938 0.00008 0.00000 0.02095 0.02061 1.34999 D30 0.08992 0.00014 0.00000 0.00586 0.00576 0.09568 D31 -0.32691 0.00091 0.00000 0.02145 0.02088 -0.30603 D32 1.95532 0.00009 0.00000 -0.01531 -0.01490 1.94042 D33 -2.21158 -0.00023 0.00000 -0.01881 -0.01878 -2.23037 D34 -0.18923 -0.00061 0.00000 -0.01900 -0.01939 -0.20862 D35 2.03432 -0.00137 0.00000 -0.01043 -0.01082 2.02350 D36 -0.20334 -0.00077 0.00000 -0.02167 -0.02229 -0.22563 D37 -0.03310 -0.00007 0.00000 0.01329 0.01328 -0.01982 D38 -1.32329 -0.00004 0.00000 0.00972 0.00977 -1.31351 D39 2.01594 -0.00021 0.00000 0.07306 0.07300 2.08894 D40 -2.12629 0.00051 0.00000 -0.04601 -0.04585 -2.17215 D41 2.86671 0.00054 0.00000 -0.04959 -0.04936 2.81735 D42 -0.07725 0.00037 0.00000 0.01375 0.01387 -0.06338 D43 1.35567 0.00036 0.00000 -0.00037 -0.00039 1.35527 D44 0.06548 0.00039 0.00000 -0.00394 -0.00390 0.06158 D45 -2.87848 0.00022 0.00000 0.05940 0.05932 -2.81915 D46 -0.12034 0.00019 0.00000 0.00190 0.00172 -0.11862 D47 1.87964 0.00025 0.00000 0.04215 0.04192 1.92156 D48 -1.58712 0.00045 0.00000 -0.00141 -0.00148 -1.58860 D49 0.09602 0.00023 0.00000 0.00805 0.00823 0.10425 D50 -1.88352 0.00059 0.00000 -0.02172 -0.02171 -1.90523 D51 1.44787 0.00033 0.00000 0.03853 0.03829 1.48616 Item Value Threshold Converged? Maximum Force 0.008809 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.133014 0.001800 NO RMS Displacement 0.023591 0.001200 NO Predicted change in Energy=-3.842897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802453 0.626795 -0.159348 2 6 0 -1.540821 -0.524914 -0.010290 3 1 0 -1.309495 1.589250 -0.104741 4 1 0 -2.624544 -0.484121 0.064765 5 1 0 -1.142366 -1.481307 -0.315951 6 6 0 0.611343 0.622679 -0.120267 7 6 0 1.341943 -0.523023 0.085501 8 1 0 1.121560 1.583611 -0.065892 9 1 0 2.418056 -0.481563 0.232693 10 1 0 0.944063 -1.497813 -0.146231 11 6 0 -0.891333 -1.317612 1.977934 12 6 0 0.482579 -1.302348 2.047723 13 1 0 -1.484589 -0.519686 2.399896 14 1 0 -1.416891 -2.257606 1.833002 15 1 0 1.051964 -2.213571 1.902522 16 1 0 1.021406 -0.469682 2.472969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376168 0.000000 3 H 1.089216 2.128878 0.000000 4 H 2.145781 1.087084 2.461089 0.000000 5 H 2.141065 1.080223 3.082347 1.826520 0.000000 6 C 1.414342 2.441490 2.150376 3.424939 2.746005 7 C 2.445499 2.884356 3.395292 3.966732 2.692817 8 H 2.150827 3.396652 2.431371 4.280874 3.818588 9 H 3.428387 3.966564 4.277471 5.045396 3.738597 10 H 2.750355 2.672015 3.822329 3.715784 2.093386 11 C 2.890777 2.236793 3.600311 2.712738 2.313379 12 C 3.200635 2.988975 4.025664 3.775690 2.873922 13 H 2.886080 2.410847 3.278944 2.598768 2.901319 14 H 3.559040 2.532846 4.308676 2.780349 2.301305 15 H 3.969616 3.637712 4.905817 4.459267 3.205139 16 H 3.384940 3.568562 4.039417 4.369509 3.671971 6 7 8 9 10 6 C 0.000000 7 C 1.374319 0.000000 8 H 1.089343 2.123534 0.000000 9 H 2.146659 1.086924 2.456623 0.000000 10 H 2.146594 1.078065 3.087577 1.830028 0.000000 11 C 3.228810 3.033182 4.079958 3.833653 2.813046 12 C 2.902154 2.279511 3.633789 2.777426 2.250469 13 H 3.471189 3.653179 4.158843 4.464176 3.652102 14 H 4.028032 3.697797 4.980409 4.519086 3.173130 15 H 3.511430 2.498721 4.277627 2.766657 2.172865 16 H 2.843639 2.409480 3.266781 2.640002 2.814826 11 12 13 14 15 11 C 0.000000 12 C 1.375767 0.000000 13 H 1.080135 2.146238 0.000000 14 H 1.086649 2.136962 1.829294 0.000000 15 H 2.141222 1.084256 3.090426 2.470226 0.000000 16 H 2.150027 1.079121 2.507559 3.090554 1.835074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264416 0.799102 -0.266830 2 6 0 -0.315174 1.457836 0.480732 3 1 0 -1.806305 1.349495 -1.034825 4 1 0 -0.172389 2.530475 0.376757 5 1 0 0.047506 1.039119 1.408106 6 6 0 -1.381290 -0.610379 -0.258700 7 6 0 -0.548304 -1.417082 0.478943 8 1 0 -2.029296 -1.071422 -1.003142 9 1 0 -0.579418 -2.498476 0.373944 10 1 0 -0.034791 -1.051940 1.353700 11 6 0 1.618130 0.584517 -0.228415 12 6 0 1.515475 -0.787137 -0.256010 13 1 0 1.467064 1.177613 -1.118419 14 1 0 2.186604 1.070368 0.559996 15 1 0 1.949623 -1.388337 0.534992 16 1 0 1.224876 -1.318031 -1.149435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3800351 3.5104159 2.2614975 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1027798786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.002145 0.004335 -0.020236 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540281171 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0098 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 0.000801337 0.000954038 -0.001170223 2 6 -0.001102841 0.000068240 -0.004606151 3 1 0.000017024 -0.000257492 -0.000031405 4 1 0.000073999 0.000218491 -0.000123770 5 1 -0.000789705 -0.000692752 -0.004865405 6 6 -0.000181384 0.001424333 -0.001881682 7 6 -0.000327469 0.000900325 -0.003105074 8 1 -0.000097856 -0.000196407 0.000058257 9 1 -0.000087325 0.000021046 -0.000288676 10 1 0.001777041 -0.000468341 -0.008457771 11 6 -0.000132618 -0.000468866 0.005450820 12 6 -0.000333618 0.000145156 0.003812846 13 1 0.000491076 0.000213138 0.005064939 14 1 -0.000010063 0.000040510 0.000107627 15 1 0.000293592 -0.001402611 0.003622662 16 1 -0.000391191 -0.000498807 0.006413005 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457771 RMS 0.002366278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005714821 RMS 0.001171449 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 --- -0.00287 0.00453 0.00738 0.00922 0.01111 Eigenvalues --- 0.01276 0.01437 0.01564 0.01768 0.01819 Eigenvalues --- 0.02007 0.02084 0.02452 0.02585 0.02974 Eigenvalues --- 0.03956 0.05084 0.05381 0.06037 0.06321 Eigenvalues --- 0.07557 0.07757 0.08105 0.09414 0.10988 Eigenvalues --- 0.12561 0.12745 0.16602 0.25537 0.25710 Eigenvalues --- 0.28846 0.30694 0.31160 0.31990 0.32344 Eigenvalues --- 0.32535 0.33517 0.33944 0.33982 0.55609 Eigenvalues --- 0.58399 0.61864 Eigenvectors required to have negative eigenvalues: D41 D5 D40 A10 A9 1 -0.25007 -0.24126 -0.23249 -0.22035 0.21395 A23 D39 A33 D26 D47 1 0.20425 0.20278 -0.19564 -0.19477 0.19447 RFO step: Lambda0=1.883877385D-04 Lambda=-5.26026001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.02212398 RMS(Int)= 0.00049093 Iteration 2 RMS(Cart)= 0.00040766 RMS(Int)= 0.00020947 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60058 0.00115 0.00000 0.00513 0.00507 2.60565 R2 2.05832 -0.00024 0.00000 -0.00012 -0.00012 2.05820 R3 2.67272 -0.00014 0.00000 -0.00514 -0.00516 2.66756 R4 2.05429 -0.00007 0.00000 0.00027 0.00027 2.05456 R5 2.04133 0.00045 0.00000 0.00380 0.00374 2.04506 R6 4.55584 0.00571 0.00000 0.11724 0.11721 4.67305 R7 4.37165 0.00498 0.00000 0.10353 0.10359 4.47524 R8 2.59709 0.00130 0.00000 0.00434 0.00438 2.60146 R9 2.05856 -0.00022 0.00000 -0.00034 -0.00034 2.05822 R10 2.05399 -0.00012 0.00000 -0.00008 -0.00008 2.05391 R11 2.03725 0.00110 0.00000 0.00286 0.00289 2.04014 R12 4.55326 0.00568 0.00000 0.12959 0.12941 4.68267 R13 4.25277 0.00449 0.00000 0.12289 0.12293 4.37570 R14 4.10612 0.00393 0.00000 0.12444 0.12469 4.23081 R15 2.59982 0.00079 0.00000 0.00682 0.00684 2.60667 R16 2.04116 0.00030 0.00000 0.00356 0.00357 2.04473 R17 2.05347 -0.00005 0.00000 -0.00024 -0.00024 2.05323 R18 2.04895 0.00021 0.00000 0.00080 0.00046 2.04941 R19 2.03924 0.00034 0.00000 0.00310 0.00323 2.04247 A1 2.07636 -0.00026 0.00000 -0.00259 -0.00251 2.07385 A2 2.13046 0.00036 0.00000 -0.00001 -0.00024 2.13022 A3 2.05614 -0.00016 0.00000 0.00026 0.00034 2.05649 A4 2.10709 -0.00021 0.00000 -0.00597 -0.00600 2.10109 A5 2.10877 0.00000 0.00000 -0.00110 -0.00126 2.10751 A6 1.66489 0.00062 0.00000 -0.00729 -0.00729 1.65760 A7 2.00477 0.00009 0.00000 -0.00349 -0.00374 2.00104 A8 1.52493 0.00035 0.00000 0.00559 0.00558 1.53050 A9 1.85063 -0.00070 0.00000 0.02981 0.02978 1.88041 A10 1.26275 0.00066 0.00000 -0.03193 -0.03196 1.23079 A11 2.13882 0.00009 0.00000 -0.00344 -0.00358 2.13524 A12 2.05669 -0.00009 0.00000 0.00069 0.00071 2.05740 A13 2.07022 -0.00006 0.00000 0.00016 0.00019 2.07041 A14 2.11157 -0.00024 0.00000 -0.00458 -0.00487 2.10669 A15 2.12399 0.00033 0.00000 -0.00433 -0.00495 2.11904 A16 1.63001 0.00110 0.00000 0.01231 0.01202 1.64203 A17 2.01418 -0.00025 0.00000 -0.00378 -0.00409 2.01009 A18 1.56748 0.00001 0.00000 -0.01037 -0.01005 1.55742 A19 1.75576 -0.00061 0.00000 0.04342 0.04343 1.79918 A20 1.35676 0.00035 0.00000 -0.04817 -0.04821 1.30854 A21 1.64772 0.00025 0.00000 -0.04967 -0.04949 1.59824 A22 1.73093 0.00028 0.00000 0.00125 0.00124 1.73218 A23 1.96063 -0.00027 0.00000 0.04037 0.04048 2.00112 A24 1.32230 -0.00002 0.00000 -0.01362 -0.01360 1.30871 A25 2.11822 -0.00037 0.00000 -0.01008 -0.01056 2.10766 A26 2.09366 0.00030 0.00000 0.00014 0.00005 2.09370 A27 2.01030 0.00013 0.00000 -0.00089 -0.00083 2.00947 A28 1.72578 0.00005 0.00000 -0.00343 -0.00335 1.72244 A29 1.92709 0.00026 0.00000 0.05190 0.05201 1.97909 A30 2.10402 0.00041 0.00000 -0.00102 -0.00184 2.10218 A31 2.12610 -0.00049 0.00000 -0.01024 -0.01091 2.11519 A32 2.02532 0.00005 0.00000 -0.00302 -0.00342 2.02190 A33 1.18171 0.00034 0.00000 -0.03775 -0.03781 1.14390 A34 1.22268 -0.00008 0.00000 -0.05002 -0.05019 1.17250 D1 0.10220 0.00016 0.00000 0.00719 0.00718 0.10938 D2 2.85216 -0.00017 0.00000 -0.02529 -0.02523 2.82693 D3 -1.47112 -0.00059 0.00000 0.00557 0.00555 -1.46557 D4 3.02433 -0.00022 0.00000 -0.00530 -0.00531 3.01902 D5 -0.50889 -0.00054 0.00000 -0.03777 -0.03771 -0.54661 D6 1.45102 -0.00097 0.00000 -0.00692 -0.00694 1.44408 D7 -0.01504 -0.00006 0.00000 0.00318 0.00320 -0.01184 D8 -2.95401 0.00033 0.00000 0.01797 0.01800 -2.93601 D9 2.90952 -0.00045 0.00000 -0.00951 -0.00951 2.90001 D10 -0.02946 -0.00006 0.00000 0.00528 0.00529 -0.02417 D11 1.74932 0.00040 0.00000 0.01376 0.01373 1.76305 D12 -1.76229 0.00003 0.00000 -0.01749 -0.01745 -1.77974 D13 -0.11080 0.00012 0.00000 0.00235 0.00230 -0.10850 D14 -1.92196 -0.00004 0.00000 -0.00349 -0.00333 -1.92529 D15 2.25590 0.00014 0.00000 0.00206 0.00228 2.25818 D16 0.24639 0.00000 0.00000 0.00154 0.00161 0.24801 D17 -2.00123 0.00044 0.00000 -0.00785 -0.00806 -2.00929 D18 0.25934 0.00003 0.00000 0.00289 0.00302 0.26237 D19 2.20950 0.00020 0.00000 -0.00714 -0.00728 2.20222 D20 -3.00918 0.00000 0.00000 0.00012 0.00013 -3.00905 D21 0.42006 0.00071 0.00000 0.05409 0.05398 0.47404 D22 -1.40666 0.00065 0.00000 -0.00494 -0.00481 -1.41146 D23 -0.07170 -0.00040 0.00000 -0.01473 -0.01472 -0.08643 D24 -2.92565 0.00031 0.00000 0.03924 0.03913 -2.88652 D25 1.53082 0.00025 0.00000 -0.01979 -0.01966 1.51116 D26 -1.66251 -0.00093 0.00000 -0.03753 -0.03733 -1.69983 D27 -2.06421 -0.00041 0.00000 -0.02171 -0.02208 -2.08629 D28 1.75170 -0.00025 0.00000 0.01374 0.01385 1.76555 D29 1.34999 0.00026 0.00000 0.02956 0.02910 1.37909 D30 0.09568 0.00010 0.00000 0.00493 0.00487 0.10055 D31 -0.30603 0.00061 0.00000 0.02075 0.02012 -0.28591 D32 1.94042 0.00008 0.00000 -0.01117 -0.01092 1.92950 D33 -2.23037 -0.00012 0.00000 -0.01607 -0.01617 -2.24653 D34 -0.20862 -0.00043 0.00000 -0.01830 -0.01867 -0.22729 D35 2.02350 -0.00095 0.00000 -0.00870 -0.00891 2.01459 D36 -0.22563 -0.00053 0.00000 -0.02055 -0.02110 -0.24673 D37 -0.01982 -0.00005 0.00000 0.01058 0.01059 -0.00923 D38 -1.31351 -0.00004 0.00000 0.00325 0.00330 -1.31021 D39 2.08894 0.00006 0.00000 0.06959 0.06949 2.15843 D40 -2.17215 0.00028 0.00000 -0.03749 -0.03737 -2.20952 D41 2.81735 0.00030 0.00000 -0.04481 -0.04466 2.77268 D42 -0.06338 0.00039 0.00000 0.02153 0.02152 -0.04187 D43 1.35527 0.00010 0.00000 -0.00445 -0.00442 1.35085 D44 0.06158 0.00011 0.00000 -0.01178 -0.01171 0.04987 D45 -2.81915 0.00021 0.00000 0.05456 0.05447 -2.76468 D46 -0.11862 0.00010 0.00000 0.00091 0.00079 -0.11783 D47 1.92156 -0.00003 0.00000 0.03091 0.03084 1.95240 D48 -1.58860 0.00019 0.00000 -0.00031 -0.00030 -1.58890 D49 0.10425 0.00018 0.00000 0.00734 0.00749 0.11173 D50 -1.90523 0.00023 0.00000 -0.02540 -0.02544 -1.93067 D51 1.48616 0.00027 0.00000 0.03778 0.03757 1.52374 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.121767 0.001800 NO RMS Displacement 0.022165 0.001200 NO Predicted change in Energy=-2.394705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803541 0.623363 -0.173105 2 6 0 -1.540647 -0.532263 -0.023308 3 1 0 -1.313940 1.583504 -0.110816 4 1 0 -2.624329 -0.487403 0.052059 5 1 0 -1.150476 -1.484700 -0.357656 6 6 0 0.607377 0.623007 -0.128881 7 6 0 1.337333 -0.525377 0.079687 8 1 0 1.114968 1.584046 -0.057942 9 1 0 2.412640 -0.479649 0.231117 10 1 0 0.954100 -1.494607 -0.201825 11 6 0 -0.887980 -1.303560 1.988965 12 6 0 0.489663 -1.298712 2.058164 13 1 0 -1.467929 -0.514044 2.448425 14 1 0 -1.420335 -2.238391 1.836571 15 1 0 1.050301 -2.216018 1.915427 16 1 0 1.023214 -0.490106 2.537406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378852 0.000000 3 H 1.089155 2.129677 0.000000 4 H 2.144707 1.087226 2.456075 0.000000 5 H 2.144376 1.082200 3.082454 1.826119 0.000000 6 C 1.411612 2.441270 2.148101 3.421940 2.754054 7 C 2.442714 2.879830 3.393069 3.961940 2.701992 8 H 2.148687 3.395917 2.429483 4.276137 3.826130 9 H 3.424012 3.961815 4.273279 5.040157 3.748677 10 H 2.752440 2.679876 3.824533 3.726134 2.110361 11 C 2.897363 2.251693 3.595228 2.726285 2.368195 12 C 3.216413 3.007014 4.032943 3.792048 2.925890 13 H 2.933859 2.472870 3.312572 2.660929 2.986141 14 H 3.550896 2.526756 4.290747 2.774895 2.335702 15 H 3.982560 3.647840 4.912399 4.468015 3.247330 16 H 3.453074 3.623868 4.095757 4.413789 3.754401 6 7 8 9 10 6 C 0.000000 7 C 1.376634 0.000000 8 H 1.089164 2.125572 0.000000 9 H 2.145792 1.086880 2.454862 0.000000 10 H 2.147051 1.079594 3.086209 1.828912 0.000000 11 C 3.230020 3.033633 4.066927 3.829224 2.868679 12 C 2.913765 2.287130 3.630318 2.776114 2.315519 13 H 3.498898 3.671586 4.165959 4.469503 3.721768 14 H 4.020226 3.691313 4.962657 4.512467 3.216553 15 H 3.526392 2.512090 4.282389 2.776301 2.238849 16 H 2.919080 2.477963 3.323606 2.692505 2.918422 11 12 13 14 15 11 C 0.000000 12 C 1.379388 0.000000 13 H 1.082026 2.144802 0.000000 14 H 1.086524 2.140138 1.830301 0.000000 15 H 2.143576 1.084499 3.085820 2.471995 0.000000 16 H 2.148292 1.080830 2.492847 3.085223 1.834765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289622 0.762676 -0.276339 2 6 0 -0.367279 1.450100 0.483901 3 1 0 -1.829367 1.296997 -1.057001 4 1 0 -0.256976 2.526164 0.374445 5 1 0 -0.028697 1.055896 1.433176 6 6 0 -1.363636 -0.646982 -0.270632 7 6 0 -0.513561 -1.426012 0.481437 8 1 0 -1.975087 -1.127992 -1.032889 9 1 0 -0.511101 -2.507583 0.374173 10 1 0 -0.065170 -1.053713 1.390206 11 6 0 1.604159 0.627135 -0.227636 12 6 0 1.548140 -0.751030 -0.242963 13 1 0 1.480640 1.196181 -1.139617 14 1 0 2.138948 1.139651 0.567263 15 1 0 1.995428 -1.328161 0.558905 16 1 0 1.342176 -1.292768 -1.155263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3653339 3.4749477 2.2529996 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5039279624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.001447 0.004676 -0.014291 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542695756 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0100 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 -0.000013020 0.000270234 -0.000369358 2 6 -0.000819609 0.000264775 -0.003086498 3 1 0.000011997 -0.000122977 -0.000070718 4 1 0.000047687 0.000121826 -0.000099626 5 1 -0.000364184 -0.000300538 -0.002323730 6 6 0.000112868 0.000913418 -0.000805046 7 6 0.000033429 0.000413692 -0.001389699 8 1 -0.000056022 -0.000064457 0.000027778 9 1 0.000052506 0.000006890 -0.000339755 10 1 0.001123150 -0.000445771 -0.005428672 11 6 0.000260136 -0.000491260 0.003578414 12 6 -0.000935310 0.000371235 0.001852563 13 1 0.000316638 0.000202593 0.002591885 14 1 0.000011881 0.000055570 -0.000030016 15 1 0.000302972 -0.001104947 0.002327627 16 1 -0.000085118 -0.000090283 0.003564852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005428672 RMS 0.001404455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161119 RMS 0.000665543 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 --- -0.00153 0.00447 0.00739 0.00921 0.01083 Eigenvalues --- 0.01270 0.01438 0.01559 0.01752 0.01776 Eigenvalues --- 0.01980 0.02077 0.02444 0.02557 0.02946 Eigenvalues --- 0.03926 0.05002 0.05323 0.05979 0.06237 Eigenvalues --- 0.07484 0.07692 0.07948 0.09310 0.10910 Eigenvalues --- 0.12504 0.12702 0.16543 0.25245 0.25468 Eigenvalues --- 0.28793 0.30667 0.31096 0.31970 0.32334 Eigenvalues --- 0.32528 0.33515 0.33942 0.33980 0.55564 Eigenvalues --- 0.58320 0.61851 Eigenvectors required to have negative eigenvalues: D41 D5 D40 A10 A9 1 0.25096 0.24634 0.23103 0.22356 -0.21804 A23 D47 A33 D26 D51 1 -0.20385 -0.19717 0.19512 0.18856 -0.18370 RFO step: Lambda0=8.281823615D-04 Lambda=-2.26446084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03249601 RMS(Int)= 0.00131847 Iteration 2 RMS(Cart)= 0.00115978 RMS(Int)= 0.00066265 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00066265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60565 0.00041 0.00000 0.01675 0.01662 2.62227 R2 2.05820 -0.00012 0.00000 -0.00054 -0.00054 2.05767 R3 2.66756 0.00035 0.00000 -0.02661 -0.02663 2.64093 R4 2.05456 -0.00005 0.00000 -0.00006 -0.00006 2.05450 R5 2.04506 0.00019 0.00000 -0.00096 -0.00107 2.04400 R6 4.67305 0.00316 0.00000 0.05676 0.05650 4.72955 R7 4.47524 0.00272 0.00000 0.05917 0.05934 4.53458 R8 2.60146 0.00093 0.00000 0.01774 0.01786 2.61932 R9 2.05822 -0.00008 0.00000 -0.00075 -0.00075 2.05747 R10 2.05391 0.00000 0.00000 0.00038 0.00038 2.05428 R11 2.04014 0.00083 0.00000 0.00129 0.00113 2.04127 R12 4.68267 0.00305 0.00000 0.06525 0.06469 4.74736 R13 4.37570 0.00275 0.00000 0.04927 0.05023 4.42592 R14 4.23081 0.00242 0.00000 0.10708 0.10680 4.33761 R15 2.60667 0.00018 0.00000 0.02288 0.02289 2.62955 R16 2.04473 0.00016 0.00000 -0.00273 -0.00264 2.04209 R17 2.05323 -0.00005 0.00000 -0.00046 -0.00046 2.05277 R18 2.04941 0.00045 0.00000 0.00045 0.00045 2.04985 R19 2.04247 0.00043 0.00000 0.00070 0.00097 2.04344 A1 2.07385 -0.00017 0.00000 0.00271 0.00295 2.07680 A2 2.13022 0.00026 0.00000 -0.02107 -0.02199 2.10823 A3 2.05649 -0.00013 0.00000 0.01194 0.01214 2.06863 A4 2.10109 -0.00010 0.00000 -0.00643 -0.00679 2.09430 A5 2.10751 0.00004 0.00000 -0.01116 -0.01277 2.09474 A6 1.65760 0.00023 0.00000 0.00093 0.00103 1.65863 A7 2.00104 0.00006 0.00000 -0.00957 -0.01020 1.99084 A8 1.53050 0.00028 0.00000 -0.01063 -0.01060 1.51991 A9 1.88041 -0.00051 0.00000 0.07598 0.07602 1.95643 A10 1.23079 0.00050 0.00000 -0.07928 -0.07933 1.15147 A11 2.13524 0.00008 0.00000 -0.02308 -0.02381 2.11143 A12 2.05740 -0.00010 0.00000 0.01175 0.01180 2.06920 A13 2.07041 -0.00001 0.00000 0.00405 0.00403 2.07444 A14 2.10669 -0.00007 0.00000 0.00036 0.00015 2.10685 A15 2.11904 0.00014 0.00000 -0.01208 -0.01485 2.10418 A16 1.64203 0.00040 0.00000 0.03920 0.03908 1.68111 A17 2.01009 -0.00018 0.00000 -0.00760 -0.00671 2.00338 A18 1.55742 0.00009 0.00000 -0.05054 -0.05019 1.50724 A19 1.79918 -0.00019 0.00000 0.06790 0.06790 1.86708 A20 1.30854 0.00007 0.00000 -0.07637 -0.07654 1.23200 A21 1.59824 0.00006 0.00000 -0.06897 -0.06836 1.52988 A22 1.73218 0.00016 0.00000 0.00399 0.00337 1.73554 A23 2.00112 -0.00028 0.00000 0.08227 0.08249 2.08361 A24 1.30871 0.00002 0.00000 -0.01145 -0.01104 1.29767 A25 2.10766 -0.00014 0.00000 -0.00964 -0.01241 2.09524 A26 2.09370 0.00014 0.00000 -0.01593 -0.01665 2.07705 A27 2.00947 0.00007 0.00000 -0.00808 -0.00876 2.00071 A28 1.72244 0.00022 0.00000 -0.03283 -0.03221 1.69023 A29 1.97909 0.00008 0.00000 0.08696 0.08708 2.06617 A30 2.10218 0.00026 0.00000 -0.01509 -0.01655 2.08563 A31 2.11519 -0.00034 0.00000 -0.01101 -0.01199 2.10320 A32 2.02190 0.00004 0.00000 -0.00092 -0.00294 2.01896 A33 1.14390 0.00030 0.00000 -0.07783 -0.07813 1.06577 A34 1.17250 0.00000 0.00000 -0.08187 -0.08189 1.09061 D1 0.10938 0.00005 0.00000 0.01736 0.01726 0.12664 D2 2.82693 0.00004 0.00000 -0.05943 -0.05921 2.76772 D3 -1.46557 -0.00040 0.00000 0.02975 0.02954 -1.43603 D4 3.01902 -0.00013 0.00000 -0.01336 -0.01324 3.00578 D5 -0.54661 -0.00014 0.00000 -0.09014 -0.08971 -0.63631 D6 1.44408 -0.00058 0.00000 -0.00097 -0.00096 1.44312 D7 -0.01184 0.00001 0.00000 -0.00669 -0.00679 -0.01862 D8 -2.93601 0.00019 0.00000 0.03136 0.03124 -2.90477 D9 2.90001 -0.00017 0.00000 -0.03822 -0.03828 2.86173 D10 -0.02417 0.00000 0.00000 -0.00018 -0.00025 -0.02442 D11 1.76305 0.00002 0.00000 0.05277 0.05256 1.81561 D12 -1.77974 -0.00002 0.00000 -0.01912 -0.01880 -1.79854 D13 -0.10850 0.00007 0.00000 0.00252 0.00224 -0.10626 D14 -1.92529 -0.00001 0.00000 -0.01319 -0.01318 -1.93847 D15 2.25818 0.00008 0.00000 -0.00592 -0.00557 2.25261 D16 0.24801 -0.00002 0.00000 -0.00030 0.00034 0.24835 D17 -2.00929 0.00022 0.00000 -0.03922 -0.03976 -2.04905 D18 0.26237 -0.00001 0.00000 0.00103 0.00191 0.26427 D19 2.20222 0.00011 0.00000 -0.02140 -0.02129 2.18093 D20 -3.00905 -0.00002 0.00000 0.02708 0.02683 -2.98222 D21 0.47404 0.00040 0.00000 0.09602 0.09548 0.56952 D22 -1.41146 0.00032 0.00000 -0.00847 -0.00849 -1.41995 D23 -0.08643 -0.00021 0.00000 -0.01035 -0.01040 -0.09683 D24 -2.88652 0.00021 0.00000 0.05858 0.05825 -2.82827 D25 1.51116 0.00013 0.00000 -0.04590 -0.04572 1.46544 D26 -1.69983 -0.00035 0.00000 -0.08407 -0.08396 -1.78380 D27 -2.08629 -0.00012 0.00000 -0.07194 -0.07166 -2.15795 D28 1.76555 0.00003 0.00000 -0.02025 -0.02055 1.74499 D29 1.37909 0.00027 0.00000 -0.00812 -0.00825 1.37084 D30 0.10055 0.00007 0.00000 0.00589 0.00578 0.10633 D31 -0.28591 0.00030 0.00000 0.01803 0.01808 -0.26783 D32 1.92950 -0.00003 0.00000 -0.00292 -0.00076 1.92875 D33 -2.24653 -0.00008 0.00000 -0.00530 -0.00441 -2.25094 D34 -0.22729 -0.00026 0.00000 -0.01926 -0.01966 -0.24695 D35 2.01459 -0.00052 0.00000 -0.01136 -0.01290 2.00169 D36 -0.24673 -0.00030 0.00000 -0.02364 -0.02462 -0.27136 D37 -0.00923 -0.00010 0.00000 0.01906 0.01889 0.00966 D38 -1.31021 -0.00016 0.00000 0.00128 0.00117 -1.30904 D39 2.15843 -0.00001 0.00000 0.09916 0.09893 2.25736 D40 -2.20952 0.00023 0.00000 -0.08730 -0.08686 -2.29638 D41 2.77268 0.00016 0.00000 -0.10507 -0.10457 2.66811 D42 -0.04187 0.00031 0.00000 -0.00719 -0.00681 -0.04868 D43 1.35085 0.00002 0.00000 0.00736 0.00729 1.35814 D44 0.04987 -0.00005 0.00000 -0.01042 -0.01043 0.03944 D45 -2.76468 0.00010 0.00000 0.08746 0.08733 -2.67735 D46 -0.11783 0.00007 0.00000 0.00017 -0.00026 -0.11809 D47 1.95240 -0.00008 0.00000 0.07412 0.07450 2.02690 D48 -1.58890 0.00014 0.00000 -0.01799 -0.01750 -1.60641 D49 0.11173 0.00011 0.00000 0.01060 0.01114 0.12287 D50 -1.93067 0.00000 0.00000 -0.01253 -0.01280 -1.94347 D51 1.52374 0.00009 0.00000 0.08352 0.08375 1.60749 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.110147 0.001800 NO RMS Displacement 0.032872 0.001200 NO Predicted change in Energy=-6.199619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804744 0.624753 -0.186236 2 6 0 -1.517358 -0.553724 -0.016135 3 1 0 -1.330487 1.575189 -0.109397 4 1 0 -2.600565 -0.525884 0.072598 5 1 0 -1.131174 -1.482008 -0.414994 6 6 0 0.592025 0.629153 -0.140596 7 6 0 1.301702 -0.537484 0.097208 8 1 0 1.106889 1.584490 -0.053071 9 1 0 2.373183 -0.508419 0.278383 10 1 0 0.926921 -1.488939 -0.250773 11 6 0 -0.877216 -1.258716 1.960656 12 6 0 0.511553 -1.281190 2.044818 13 1 0 -1.438853 -0.498719 2.484796 14 1 0 -1.410950 -2.192681 1.809523 15 1 0 1.038963 -2.221063 1.921814 16 1 0 1.040530 -0.515668 2.595693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387645 0.000000 3 H 1.088870 2.139133 0.000000 4 H 2.148472 1.087192 2.461855 0.000000 5 H 2.144138 1.081636 3.078891 1.819623 0.000000 6 C 1.397522 2.421608 2.142898 3.401793 2.738925 7 C 2.422448 2.821384 3.381493 3.902362 2.659580 8 H 2.143169 3.385262 2.438045 4.267867 3.813572 9 H 3.405756 3.901936 4.267197 4.978034 3.702590 10 H 2.733225 2.627580 3.808511 3.670858 2.064649 11 C 2.856895 2.194196 3.538586 2.659273 2.399596 12 C 3.216031 2.982149 4.024010 3.761039 2.964718 13 H 2.966259 2.502768 3.323052 2.677501 3.077386 14 H 3.505491 2.455714 4.229134 2.685201 2.351979 15 H 3.992718 3.615306 4.914432 4.420339 3.273586 16 H 3.527708 3.655938 4.160638 4.429863 3.835928 6 7 8 9 10 6 C 0.000000 7 C 1.386086 0.000000 8 H 1.088768 2.136191 0.000000 9 H 2.154562 1.087079 2.468529 0.000000 10 H 2.147232 1.080193 3.085035 1.825678 0.000000 11 C 3.184019 2.956400 4.009438 3.736052 2.863273 12 C 2.903776 2.229488 3.601067 2.680137 2.342099 13 H 3.505602 3.634931 4.154677 4.404540 3.749768 14 H 3.972105 3.609734 4.906709 4.415970 3.194638 15 H 3.546409 2.496528 4.288009 2.722895 2.295363 16 H 2.999841 2.512193 3.380979 2.673190 3.010404 11 12 13 14 15 11 C 0.000000 12 C 1.391499 0.000000 13 H 1.080627 2.147074 0.000000 14 H 1.086279 2.140607 1.823809 0.000000 15 H 2.144613 1.084736 3.069689 2.452650 0.000000 16 H 2.152474 1.081344 2.481920 3.072489 1.833709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342340 0.672115 -0.280843 2 6 0 -0.444316 1.401167 0.485704 3 1 0 -1.895351 1.178761 -1.070228 4 1 0 -0.386699 2.481164 0.374918 5 1 0 -0.149989 1.041629 1.462454 6 6 0 -1.320769 -0.725214 -0.272265 7 6 0 -0.389369 -1.419682 0.483673 8 1 0 -1.876527 -1.259040 -1.041407 9 1 0 -0.278082 -2.495685 0.376097 10 1 0 -0.035628 -1.019464 1.422561 11 6 0 1.513741 0.724723 -0.237439 12 6 0 1.582126 -0.665089 -0.233554 13 1 0 1.425153 1.259516 -1.172267 14 1 0 2.007330 1.278611 0.556023 15 1 0 2.093107 -1.172442 0.577707 16 1 0 1.502246 -1.221162 -1.157516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447439 3.5256509 2.3042472 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6262161883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.002472 0.000406 -0.033558 Ang= 3.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543688459 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0101 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 0.000111742 0.002044577 0.000138102 2 6 -0.003074161 -0.002202853 0.006694323 3 1 0.000001357 0.000112149 -0.000992328 4 1 -0.000341396 0.000355853 -0.000941973 5 1 0.000217363 -0.001709187 -0.001577342 6 6 0.001051049 0.002377388 0.001389872 7 6 0.002394212 -0.003648949 0.007882633 8 1 0.000061724 0.000123555 -0.000505096 9 1 0.000345924 0.000539240 -0.002528398 10 1 0.001503243 -0.001013335 -0.004539175 11 6 -0.005462718 -0.001698848 -0.004976986 12 6 0.003032555 0.003483094 -0.008221274 13 1 -0.000930677 0.002102840 0.001755753 14 1 -0.000249644 -0.000592297 0.001904222 15 1 0.000901393 -0.000708214 0.001827250 16 1 0.000438033 0.000434988 0.002690416 ------------------------------------------------------------------- Cartesian Forces: Max 0.008221274 RMS 0.002749434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006293408 RMS 0.001327129 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 --- -0.01669 0.00427 0.00743 0.00857 0.00991 Eigenvalues --- 0.01269 0.01429 0.01550 0.01764 0.01845 Eigenvalues --- 0.01975 0.02290 0.02427 0.02629 0.02948 Eigenvalues --- 0.03975 0.04871 0.05214 0.05996 0.06127 Eigenvalues --- 0.07317 0.07635 0.07680 0.09070 0.10835 Eigenvalues --- 0.12339 0.12578 0.16406 0.24683 0.24994 Eigenvalues --- 0.28702 0.30602 0.30974 0.31937 0.32313 Eigenvalues --- 0.32516 0.33510 0.33938 0.33974 0.55442 Eigenvalues --- 0.58086 0.61739 Eigenvectors required to have negative eigenvalues: D41 D5 D45 D21 D39 1 -0.27812 -0.24673 0.24436 0.22809 0.21956 D40 A10 A9 D2 D51 1 -0.21329 -0.21258 0.20678 -0.19897 0.19549 RFO step: Lambda0=1.433535670D-03 Lambda=-1.96995284D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.04725923 RMS(Int)= 0.00155878 Iteration 2 RMS(Cart)= 0.00159360 RMS(Int)= 0.00064665 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00064665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62227 0.00410 0.00000 -0.01401 -0.01387 2.60840 R2 2.05767 0.00003 0.00000 0.00077 0.00077 2.05843 R3 2.64093 0.00328 0.00000 0.03740 0.03776 2.67869 R4 2.05450 0.00027 0.00000 0.00110 0.00110 2.05560 R5 2.04400 0.00231 0.00000 0.00882 0.00907 2.05307 R6 4.72955 -0.00157 0.00000 0.05596 0.05515 4.78469 R7 4.53458 -0.00161 0.00000 0.02356 0.02375 4.55833 R8 2.61932 0.00265 0.00000 -0.01444 -0.01419 2.60513 R9 2.05747 0.00010 0.00000 0.00113 0.00113 2.05860 R10 2.05428 -0.00006 0.00000 -0.00010 -0.00010 2.05419 R11 2.04127 0.00134 0.00000 0.00595 0.00567 2.04694 R12 4.74736 -0.00166 0.00000 0.07958 0.07983 4.82718 R13 4.42592 -0.00005 0.00000 0.13425 0.13542 4.56134 R14 4.33761 0.00012 0.00000 0.08730 0.08637 4.42398 R15 2.62955 0.00629 0.00000 -0.02082 -0.02118 2.60837 R16 2.04209 0.00318 0.00000 0.01473 0.01468 2.05677 R17 2.05277 0.00037 0.00000 0.00043 0.00043 2.05320 R18 2.04985 0.00142 0.00000 0.00067 0.00067 2.05053 R19 2.04344 0.00240 0.00000 0.00470 0.00454 2.04799 A1 2.07680 -0.00070 0.00000 -0.01054 -0.01097 2.06583 A2 2.10823 0.00162 0.00000 0.04195 0.04177 2.15000 A3 2.06863 -0.00093 0.00000 -0.02110 -0.02142 2.04721 A4 2.09430 0.00025 0.00000 -0.00069 -0.00111 2.09319 A5 2.09474 -0.00062 0.00000 0.02077 0.01904 2.11379 A6 1.65863 -0.00099 0.00000 -0.01364 -0.01399 1.64464 A7 1.99084 -0.00003 0.00000 0.00760 0.00787 1.99871 A8 1.51991 0.00058 0.00000 0.04032 0.04028 1.56019 A9 1.95643 0.00142 0.00000 -0.08334 -0.08274 1.87369 A10 1.15147 -0.00130 0.00000 0.08422 0.08392 1.23538 A11 2.11143 0.00080 0.00000 0.03937 0.03940 2.15083 A12 2.06920 -0.00068 0.00000 -0.02266 -0.02297 2.04623 A13 2.07444 -0.00010 0.00000 -0.00814 -0.00846 2.06597 A14 2.10685 0.00004 0.00000 -0.01792 -0.01711 2.08974 A15 2.10418 -0.00007 0.00000 0.00947 0.00803 2.11221 A16 1.68111 -0.00181 0.00000 -0.05557 -0.05436 1.62675 A17 2.00338 -0.00038 0.00000 -0.00136 -0.00128 2.00210 A18 1.50724 0.00118 0.00000 0.08604 0.08540 1.59264 A19 1.86708 0.00182 0.00000 -0.00195 -0.00223 1.86485 A20 1.23200 -0.00153 0.00000 0.00934 0.00932 1.24133 A21 1.52988 -0.00145 0.00000 -0.00762 -0.00705 1.52283 A22 1.73554 0.00018 0.00000 0.00310 0.00153 1.73707 A23 2.08361 0.00103 0.00000 -0.07416 -0.07439 2.00922 A24 1.29767 0.00039 0.00000 0.00495 0.00600 1.30366 A25 2.09524 -0.00141 0.00000 -0.00639 -0.00902 2.08622 A26 2.07705 0.00077 0.00000 0.03117 0.03061 2.10766 A27 2.00071 0.00012 0.00000 0.01698 0.01605 2.01677 A28 1.69023 0.00203 0.00000 0.06065 0.06146 1.75169 A29 2.06617 0.00037 0.00000 -0.03978 -0.03986 2.02631 A30 2.08563 0.00106 0.00000 0.02135 0.02159 2.10722 A31 2.10320 -0.00138 0.00000 -0.00937 -0.00993 2.09327 A32 2.01896 -0.00053 0.00000 -0.01373 -0.01358 2.00539 A33 1.06577 -0.00117 0.00000 0.07053 0.07021 1.13598 A34 1.09061 -0.00068 0.00000 0.03302 0.03347 1.12407 D1 0.12664 0.00000 0.00000 -0.02292 -0.02307 0.10357 D2 2.76772 -0.00090 0.00000 0.04173 0.04214 2.80986 D3 -1.43603 -0.00011 0.00000 -0.06168 -0.06152 -1.49755 D4 3.00578 -0.00015 0.00000 0.01871 0.01900 3.02478 D5 -0.63631 -0.00106 0.00000 0.08336 0.08421 -0.55210 D6 1.44312 -0.00027 0.00000 -0.02005 -0.01945 1.42366 D7 -0.01862 0.00065 0.00000 0.02021 0.02057 0.00194 D8 -2.90477 0.00058 0.00000 -0.01658 -0.01669 -2.92145 D9 2.86173 0.00053 0.00000 0.06314 0.06362 2.92535 D10 -0.02442 0.00046 0.00000 0.02635 0.02637 0.00195 D11 1.81561 -0.00080 0.00000 -0.07241 -0.07309 1.74252 D12 -1.79854 -0.00156 0.00000 -0.01393 -0.01385 -1.81240 D13 -0.10626 -0.00018 0.00000 -0.00408 -0.00464 -0.11091 D14 -1.93847 0.00067 0.00000 0.02552 0.02436 -1.91412 D15 2.25261 0.00036 0.00000 0.02319 0.02257 2.27518 D16 0.24835 -0.00003 0.00000 0.00882 0.00991 0.25825 D17 -2.04905 0.00096 0.00000 0.07040 0.07069 -1.97836 D18 0.26427 -0.00005 0.00000 0.00945 0.01060 0.27488 D19 2.18093 0.00018 0.00000 0.03851 0.03901 2.21994 D20 -2.98222 0.00017 0.00000 -0.05471 -0.05574 -3.03796 D21 0.56952 0.00142 0.00000 -0.02648 -0.02706 0.54245 D22 -1.41995 0.00048 0.00000 0.01093 0.01000 -1.40995 D23 -0.09683 0.00016 0.00000 -0.01987 -0.02006 -0.11688 D24 -2.82827 0.00141 0.00000 0.00837 0.00862 -2.81966 D25 1.46544 0.00047 0.00000 0.04577 0.04568 1.51112 D26 -1.78380 0.00121 0.00000 0.06612 0.06511 -1.71869 D27 -2.15795 0.00073 0.00000 0.06865 0.06811 -2.08984 D28 1.74499 0.00230 0.00000 0.09668 0.09613 1.84112 D29 1.37084 0.00181 0.00000 0.09922 0.09913 1.46997 D30 0.10633 0.00019 0.00000 -0.00103 -0.00124 0.10509 D31 -0.26783 -0.00029 0.00000 0.00150 0.00176 -0.26606 D32 1.92875 -0.00035 0.00000 -0.01625 -0.01571 1.91303 D33 -2.25094 -0.00019 0.00000 -0.02596 -0.02703 -2.27797 D34 -0.24695 -0.00010 0.00000 -0.00112 -0.00070 -0.24765 D35 2.00169 0.00012 0.00000 0.01701 0.01597 2.01766 D36 -0.27136 0.00003 0.00000 0.00448 0.00470 -0.26666 D37 0.00966 0.00009 0.00000 -0.02096 -0.02162 -0.01196 D38 -1.30904 -0.00095 0.00000 -0.03554 -0.03637 -1.34541 D39 2.25736 0.00144 0.00000 -0.02764 -0.02801 2.22935 D40 -2.29638 -0.00043 0.00000 0.08296 0.08281 -2.21357 D41 2.66811 -0.00147 0.00000 0.06839 0.06807 2.73618 D42 -0.04868 0.00091 0.00000 0.07628 0.07643 0.02775 D43 1.35814 0.00066 0.00000 -0.01225 -0.01251 1.34563 D44 0.03944 -0.00037 0.00000 -0.02682 -0.02726 0.01219 D45 -2.67735 0.00201 0.00000 -0.01893 -0.01890 -2.69624 D46 -0.11809 -0.00016 0.00000 -0.00308 -0.00347 -0.12156 D47 2.02690 -0.00028 0.00000 -0.08303 -0.08190 1.94500 D48 -1.60641 -0.00112 0.00000 0.01260 0.01321 -1.59320 D49 0.12287 0.00009 0.00000 -0.00542 -0.00537 0.11750 D50 -1.94347 -0.00200 0.00000 -0.04872 -0.04882 -1.99229 D51 1.60749 -0.00009 0.00000 -0.04925 -0.04910 1.55838 Item Value Threshold Converged? Maximum Force 0.006293 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.162443 0.001800 NO RMS Displacement 0.047197 0.001200 NO Predicted change in Energy=-3.297604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804516 0.612630 -0.179614 2 6 0 -1.566988 -0.529192 -0.037738 3 1 0 -1.305387 1.578695 -0.130964 4 1 0 -2.650583 -0.454385 0.021283 5 1 0 -1.199346 -1.494971 -0.373085 6 6 0 0.611968 0.611356 -0.125882 7 6 0 1.359559 -0.530096 0.070752 8 1 0 1.108469 1.576957 -0.037471 9 1 0 2.436305 -0.453912 0.198988 10 1 0 1.012882 -1.492637 -0.285107 11 6 0 -0.889824 -1.312185 2.012147 12 6 0 0.489410 -1.293288 2.062757 13 1 0 -1.455223 -0.515349 2.491707 14 1 0 -1.427705 -2.244406 1.863342 15 1 0 1.061290 -2.207710 1.943554 16 1 0 1.000108 -0.502417 2.599618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380308 0.000000 3 H 1.089275 2.126103 0.000000 4 H 2.141691 1.087776 2.442569 0.000000 5 H 2.152975 1.086438 3.085011 1.828780 0.000000 6 C 1.417504 2.460990 2.147562 3.435360 2.789011 7 C 2.460026 2.928558 3.404354 4.011162 2.770554 8 H 2.147008 3.404987 2.415667 4.273204 3.856863 9 H 3.432750 4.010992 4.270904 5.089991 3.824791 10 H 2.783202 2.764986 3.851132 3.820055 2.213978 11 C 2.918220 2.296445 3.622541 2.792783 2.412167 12 C 3.214809 3.037218 4.035095 3.838089 2.970842 13 H 2.971819 2.531951 3.359445 2.745104 3.038448 14 H 3.567167 2.564266 4.313736 2.844783 2.369685 15 H 3.992918 3.694697 4.923581 4.532911 3.314406 16 H 3.496302 3.680536 4.135506 4.469638 3.828802 6 7 8 9 10 6 C 0.000000 7 C 1.378575 0.000000 8 H 1.089365 2.124719 0.000000 9 H 2.137414 1.087028 2.437928 0.000000 10 H 2.147760 1.083193 3.081050 1.827411 0.000000 11 C 3.244466 3.072524 4.067094 3.884239 2.988349 12 C 2.903934 2.303847 3.610056 2.822869 2.413759 13 H 3.520584 3.712713 4.164973 4.517115 3.841527 14 H 4.033937 3.731096 4.964683 4.572364 3.337282 15 H 3.525846 2.531945 4.272048 2.830192 2.341069 16 H 2.969763 2.554435 3.360026 2.797863 3.049973 11 12 13 14 15 11 C 0.000000 12 C 1.380291 0.000000 13 H 1.088394 2.137939 0.000000 14 H 1.086505 2.149353 1.839901 0.000000 15 H 2.147909 1.085092 3.081784 2.490557 0.000000 16 H 2.138384 1.083747 2.457735 3.077483 1.828165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282324 0.768974 -0.284687 2 6 0 -0.380762 1.479152 0.482178 3 1 0 -1.823654 1.297006 -1.068693 4 1 0 -0.296010 2.556876 0.361403 5 1 0 -0.047738 1.105998 1.446646 6 6 0 -1.355021 -0.646665 -0.284760 7 6 0 -0.533992 -1.445394 0.482320 8 1 0 -1.946343 -1.115543 -1.070385 9 1 0 -0.571961 -2.525626 0.367053 10 1 0 -0.160942 -1.105075 1.440612 11 6 0 1.631261 0.619787 -0.215614 12 6 0 1.546269 -0.757809 -0.230036 13 1 0 1.532579 1.173154 -1.147627 14 1 0 2.158431 1.135686 0.582154 15 1 0 1.994901 -1.349409 0.561269 16 1 0 1.408146 -1.281337 -1.168838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2703328 3.4370636 2.2187556 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0956178724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 -0.002331 0.005523 0.035593 Ang= -4.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543599983 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0103 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 0.002402225 -0.000919837 -0.000491763 2 6 0.002829262 0.000132810 -0.005114519 3 1 0.000085254 -0.000049999 0.000689997 4 1 0.000379624 -0.000164732 0.000739213 5 1 -0.000103377 0.001831407 0.000374105 6 6 -0.003777272 0.000284706 -0.000951106 7 6 -0.002644035 0.001591459 -0.004583504 8 1 -0.000089306 -0.000053039 0.000333896 9 1 0.000044318 -0.000581832 0.001712336 10 1 -0.000383432 -0.000185837 -0.000408572 11 6 0.001046941 0.003057156 0.004799957 12 6 -0.000823684 -0.002010728 0.005588226 13 1 0.000887215 -0.002981202 -0.000773812 14 1 0.000279920 0.000489424 -0.001217250 15 1 -0.000399269 -0.001164134 0.000114385 16 1 0.000265617 0.000724378 -0.000811590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005588226 RMS 0.001934139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004981838 RMS 0.001050545 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02079 0.00342 0.00746 0.00927 0.00953 Eigenvalues --- 0.01293 0.01433 0.01558 0.01777 0.01836 Eigenvalues --- 0.01981 0.02278 0.02492 0.02610 0.02968 Eigenvalues --- 0.04282 0.05258 0.05335 0.06009 0.06207 Eigenvalues --- 0.07450 0.07717 0.07960 0.09239 0.11166 Eigenvalues --- 0.12515 0.12738 0.16543 0.24831 0.25420 Eigenvalues --- 0.28737 0.30714 0.31073 0.32100 0.32346 Eigenvalues --- 0.32566 0.33516 0.33945 0.33977 0.55576 Eigenvalues --- 0.58318 0.61962 Eigenvectors required to have negative eigenvalues: D5 D41 R13 A10 A9 1 0.26696 0.26410 0.23874 0.22637 -0.22153 D40 D45 R6 A23 D2 1 0.21853 -0.20822 0.20332 -0.20066 0.19932 RFO step: Lambda0=3.462084531D-04 Lambda=-9.26036776D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02607651 RMS(Int)= 0.00054931 Iteration 2 RMS(Cart)= 0.00053128 RMS(Int)= 0.00024951 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60840 -0.00233 0.00000 0.00626 0.00625 2.61466 R2 2.05843 -0.00005 0.00000 -0.00039 -0.00039 2.05804 R3 2.67869 -0.00498 0.00000 -0.03043 -0.03052 2.64817 R4 2.05560 -0.00035 0.00000 -0.00071 -0.00071 2.05489 R5 2.05307 -0.00220 0.00000 -0.00366 -0.00358 2.04949 R6 4.78469 0.00174 0.00000 0.00413 0.00394 4.78864 R7 4.55833 0.00181 0.00000 0.00896 0.00893 4.56727 R8 2.60513 -0.00019 0.00000 0.00918 0.00909 2.61422 R9 2.05860 -0.00006 0.00000 -0.00037 -0.00037 2.05823 R10 2.05419 0.00020 0.00000 0.00043 0.00043 2.05462 R11 2.04694 0.00000 0.00000 0.00065 0.00069 2.04763 R12 4.82718 0.00152 0.00000 0.01451 0.01457 4.84175 R13 4.56134 0.00110 0.00000 0.04142 0.04193 4.60327 R14 4.42398 0.00123 0.00000 0.08680 0.08644 4.51042 R15 2.60837 -0.00280 0.00000 0.01636 0.01645 2.62482 R16 2.05677 -0.00360 0.00000 -0.00666 -0.00652 2.05025 R17 2.05320 -0.00039 0.00000 -0.00007 -0.00007 2.05313 R18 2.05053 0.00018 0.00000 0.00087 0.00090 2.05142 R19 2.04799 -0.00068 0.00000 0.00045 0.00027 2.04826 A1 2.06583 0.00062 0.00000 0.00722 0.00731 2.07314 A2 2.15000 -0.00123 0.00000 -0.02399 -0.02416 2.12584 A3 2.04721 0.00064 0.00000 0.01435 0.01436 2.06157 A4 2.09319 -0.00039 0.00000 -0.00092 -0.00095 2.09224 A5 2.11379 0.00053 0.00000 -0.00399 -0.00414 2.10964 A6 1.64464 0.00099 0.00000 0.00455 0.00458 1.64922 A7 1.99871 0.00005 0.00000 -0.00098 -0.00093 1.99778 A8 1.56019 -0.00065 0.00000 -0.01668 -0.01663 1.54356 A9 1.87369 -0.00096 0.00000 0.02542 0.02537 1.89906 A10 1.23538 0.00069 0.00000 -0.02738 -0.02729 1.20810 A11 2.15083 -0.00091 0.00000 -0.02361 -0.02390 2.12693 A12 2.04623 0.00060 0.00000 0.01480 0.01489 2.06112 A13 2.06597 0.00035 0.00000 0.00502 0.00503 2.07100 A14 2.08974 -0.00007 0.00000 0.00175 0.00168 2.09142 A15 2.11221 0.00022 0.00000 -0.01203 -0.01320 2.09901 A16 1.62675 0.00118 0.00000 0.01818 0.01820 1.64495 A17 2.00210 0.00004 0.00000 -0.00334 -0.00277 1.99933 A18 1.59264 -0.00115 0.00000 -0.04123 -0.04127 1.55137 A19 1.86485 -0.00060 0.00000 0.05394 0.05423 1.91907 A20 1.24133 0.00042 0.00000 -0.05406 -0.05412 1.18721 A21 1.52283 0.00073 0.00000 -0.05364 -0.05330 1.46953 A22 1.73707 -0.00109 0.00000 -0.00881 -0.00921 1.72786 A23 2.00922 -0.00031 0.00000 0.02660 0.02646 2.03568 A24 1.30366 0.00008 0.00000 -0.00981 -0.00971 1.29395 A25 2.08622 0.00166 0.00000 0.01906 0.01881 2.10503 A26 2.10766 -0.00089 0.00000 -0.01635 -0.01640 2.09127 A27 2.01677 -0.00043 0.00000 -0.00999 -0.00989 2.00687 A28 1.75169 -0.00154 0.00000 -0.03754 -0.03719 1.71450 A29 2.02631 -0.00008 0.00000 0.04326 0.04304 2.06935 A30 2.10722 -0.00112 0.00000 -0.02287 -0.02316 2.08406 A31 2.09327 0.00091 0.00000 0.00797 0.00800 2.10127 A32 2.00539 0.00076 0.00000 0.00094 0.00048 2.00587 A33 1.13598 0.00059 0.00000 -0.02522 -0.02513 1.11084 A34 1.12407 0.00023 0.00000 -0.04183 -0.04189 1.08218 D1 0.10357 0.00010 0.00000 0.00648 0.00641 0.10997 D2 2.80986 0.00061 0.00000 -0.00944 -0.00953 2.80033 D3 -1.49755 0.00031 0.00000 0.02325 0.02309 -1.47446 D4 3.02478 0.00035 0.00000 -0.00457 -0.00455 3.02023 D5 -0.55210 0.00086 0.00000 -0.02050 -0.02049 -0.57259 D6 1.42366 0.00056 0.00000 0.01219 0.01213 1.43580 D7 0.00194 -0.00028 0.00000 0.00013 -0.00010 0.00184 D8 -2.92145 -0.00056 0.00000 0.01940 0.01922 -2.90224 D9 2.92535 -0.00004 0.00000 -0.01159 -0.01178 2.91357 D10 0.00195 -0.00032 0.00000 0.00768 0.00754 0.00949 D11 1.74252 0.00102 0.00000 0.02109 0.02109 1.76361 D12 -1.81240 0.00140 0.00000 0.00604 0.00601 -1.80638 D13 -0.11091 0.00019 0.00000 -0.00097 -0.00102 -0.11193 D14 -1.91412 -0.00060 0.00000 -0.00109 -0.00121 -1.91533 D15 2.27518 -0.00019 0.00000 0.00102 0.00092 2.27610 D16 0.25825 0.00011 0.00000 0.00425 0.00436 0.26261 D17 -1.97836 -0.00093 0.00000 -0.02841 -0.02826 -2.00662 D18 0.27488 0.00016 0.00000 0.00489 0.00502 0.27990 D19 2.21994 -0.00025 0.00000 -0.01301 -0.01303 2.20691 D20 -3.03796 -0.00045 0.00000 0.00894 0.00879 -3.02917 D21 0.54245 -0.00097 0.00000 0.04549 0.04523 0.58769 D22 -1.40995 -0.00111 0.00000 -0.02808 -0.02828 -1.43823 D23 -0.11688 -0.00014 0.00000 -0.00945 -0.00950 -0.12639 D24 -2.81966 -0.00066 0.00000 0.02711 0.02694 -2.79272 D25 1.51112 -0.00079 0.00000 -0.04646 -0.04657 1.46455 D26 -1.71869 -0.00116 0.00000 -0.05714 -0.05700 -1.77568 D27 -2.08984 -0.00077 0.00000 -0.05322 -0.05318 -2.14302 D28 1.84112 -0.00163 0.00000 -0.02365 -0.02360 1.81752 D29 1.46997 -0.00124 0.00000 -0.01973 -0.01978 1.45018 D30 0.10509 0.00001 0.00000 -0.00219 -0.00202 0.10308 D31 -0.26606 0.00040 0.00000 0.00173 0.00180 -0.26426 D32 1.91303 0.00038 0.00000 0.01151 0.01244 1.92547 D33 -2.27797 0.00029 0.00000 0.01113 0.01170 -2.26627 D34 -0.24765 -0.00017 0.00000 0.00261 0.00234 -0.24531 D35 2.01766 -0.00035 0.00000 0.01246 0.01174 2.02940 D36 -0.26666 -0.00023 0.00000 0.00358 0.00332 -0.26334 D37 -0.01196 -0.00015 0.00000 0.00879 0.00883 -0.00314 D38 -1.34541 0.00065 0.00000 0.00259 0.00237 -1.34303 D39 2.22935 -0.00099 0.00000 0.03942 0.03933 2.26867 D40 -2.21357 0.00013 0.00000 -0.03056 -0.03050 -2.24407 D41 2.73618 0.00093 0.00000 -0.03675 -0.03696 2.69922 D42 0.02775 -0.00071 0.00000 0.00007 -0.00001 0.02774 D43 1.34563 -0.00072 0.00000 -0.00837 -0.00818 1.33744 D44 0.01219 0.00008 0.00000 -0.01457 -0.01464 -0.00245 D45 -2.69624 -0.00156 0.00000 0.02226 0.02231 -2.67393 D46 -0.12156 0.00011 0.00000 -0.00206 -0.00212 -0.12368 D47 1.94500 -0.00033 0.00000 0.02528 0.02577 1.97077 D48 -1.59320 0.00033 0.00000 0.00227 0.00253 -1.59067 D49 0.11750 0.00007 0.00000 -0.00168 -0.00163 0.11587 D50 -1.99229 0.00159 0.00000 0.00461 0.00406 -1.98822 D51 1.55838 0.00049 0.00000 0.04522 0.04520 1.60359 Item Value Threshold Converged? Maximum Force 0.004982 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.099789 0.001800 NO RMS Displacement 0.026298 0.001200 NO Predicted change in Energy=-3.072100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802228 0.621760 -0.183668 2 6 0 -1.539854 -0.539813 -0.038565 3 1 0 -1.316720 1.580028 -0.128054 4 1 0 -2.624204 -0.488545 0.024624 5 1 0 -1.154879 -1.491041 -0.389552 6 6 0 0.597926 0.619516 -0.125733 7 6 0 1.318579 -0.543732 0.077425 8 1 0 1.108369 1.575682 -0.018590 9 1 0 2.395136 -0.494798 0.221488 10 1 0 0.960076 -1.485034 -0.321981 11 6 0 -0.880410 -1.285021 2.002851 12 6 0 0.507275 -1.274808 2.062261 13 1 0 -1.460097 -0.510555 2.494047 14 1 0 -1.407513 -2.221687 1.843989 15 1 0 1.052430 -2.206965 1.951155 16 1 0 1.026533 -0.505898 2.622590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383617 0.000000 3 H 1.089070 2.133430 0.000000 4 H 2.143772 1.087399 2.451901 0.000000 5 H 2.151901 1.084543 3.086429 1.826323 0.000000 6 C 1.401354 2.433463 2.142069 3.410649 2.756153 7 C 2.434001 2.860787 3.390779 3.943522 2.689508 8 H 2.141868 3.389514 2.427562 4.265560 3.829451 9 H 3.410863 3.943831 4.266727 5.023203 3.737443 10 H 2.750168 2.687641 3.823090 3.736334 2.116042 11 C 2.902205 2.271031 3.597170 2.754737 2.416893 12 C 3.218068 3.023975 4.034170 3.817897 2.970001 13 H 2.980786 2.534037 3.356563 2.730143 3.060990 14 H 3.544425 2.527889 4.283718 2.791811 2.363551 15 H 3.999864 3.668558 4.927200 4.492452 3.296008 16 H 3.534269 3.697193 4.172285 4.480804 3.847345 6 7 8 9 10 6 C 0.000000 7 C 1.383388 0.000000 8 H 1.089167 2.131977 0.000000 9 H 2.142947 1.087256 2.449550 0.000000 10 H 2.144481 1.083558 3.079289 1.826287 0.000000 11 C 3.216148 3.015349 4.028038 3.811418 2.971909 12 C 2.895514 2.265449 3.580021 2.749706 2.435947 13 H 3.517921 3.682689 4.154847 4.475220 3.838862 14 H 3.996752 3.656208 4.921268 4.480490 3.292349 15 H 3.536812 2.519532 4.265143 2.779591 2.386810 16 H 3.000590 2.562145 3.363853 2.763781 3.103808 11 12 13 14 15 11 C 0.000000 12 C 1.388994 0.000000 13 H 1.084946 2.154315 0.000000 14 H 1.086470 2.147239 1.831205 0.000000 15 H 2.142084 1.085567 3.079826 2.462320 0.000000 16 H 2.151172 1.083891 2.489954 3.078105 1.828969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330379 0.688286 -0.293731 2 6 0 -0.461016 1.428662 0.487581 3 1 0 -1.888575 1.193930 -1.080379 4 1 0 -0.421833 2.509882 0.378647 5 1 0 -0.131720 1.062372 1.453826 6 6 0 -1.314503 -0.712976 -0.291323 7 6 0 -0.430785 -1.431959 0.493449 8 1 0 -1.853770 -1.233382 -1.081673 9 1 0 -0.374389 -2.513078 0.392813 10 1 0 -0.129078 -1.053649 1.462960 11 6 0 1.570936 0.705943 -0.224059 12 6 0 1.580258 -0.682994 -0.232511 13 1 0 1.466568 1.263330 -1.149009 14 1 0 2.058325 1.244608 0.583845 15 1 0 2.078435 -1.217593 0.570284 16 1 0 1.508974 -1.226192 -1.167751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593898 3.4576245 2.2622529 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1620321498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 0.001800 0.000176 -0.029053 Ang= 3.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543787890 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0102 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 -0.003022403 -0.000103623 -0.000577467 2 6 -0.000933886 -0.000704095 0.000950112 3 1 -0.000138959 -0.000119422 0.000196365 4 1 -0.000005277 -0.000217293 0.000026624 5 1 -0.000189588 0.000717342 -0.000376784 6 6 0.003243788 0.001195680 0.000197320 7 6 0.000934475 0.000107015 0.001031766 8 1 -0.000017160 0.000031661 -0.000120051 9 1 0.000038366 -0.000298348 0.000291438 10 1 0.000163101 -0.000740428 0.000415268 11 6 0.000166147 0.000867634 -0.000935449 12 6 -0.001678561 -0.001073926 -0.001388857 13 1 0.001022040 -0.000345906 0.000508779 14 1 0.000126671 0.000096418 0.000132113 15 1 0.000423844 -0.000528422 0.000382294 16 1 -0.000132598 0.001115712 -0.000733471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243788 RMS 0.000899852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003754267 RMS 0.000525008 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02410 0.00430 0.00772 0.00820 0.00960 Eigenvalues --- 0.01285 0.01429 0.01630 0.01785 0.01844 Eigenvalues --- 0.02024 0.02285 0.02498 0.02591 0.02936 Eigenvalues --- 0.04308 0.05278 0.05410 0.05937 0.06171 Eigenvalues --- 0.07385 0.07624 0.07908 0.09136 0.11168 Eigenvalues --- 0.12442 0.12685 0.16508 0.24464 0.25279 Eigenvalues --- 0.28695 0.30891 0.31065 0.32138 0.32341 Eigenvalues --- 0.32669 0.33521 0.33943 0.33975 0.55531 Eigenvalues --- 0.58243 0.61957 Eigenvectors required to have negative eigenvalues: D41 D5 A10 D21 D40 1 0.28581 0.26477 0.22186 -0.21862 0.21778 A9 D45 A23 A33 D2 1 -0.21644 -0.21324 -0.20384 0.19580 0.19265 RFO step: Lambda0=3.277307813D-05 Lambda=-2.67056804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01191626 RMS(Int)= 0.00015891 Iteration 2 RMS(Cart)= 0.00011839 RMS(Int)= 0.00007717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61466 0.00045 0.00000 -0.00063 -0.00068 2.61398 R2 2.05804 -0.00003 0.00000 0.00010 0.00010 2.05814 R3 2.64817 0.00375 0.00000 0.01745 0.01738 2.66556 R4 2.05489 0.00000 0.00000 -0.00018 -0.00018 2.05471 R5 2.04949 -0.00042 0.00000 -0.00208 -0.00207 2.04741 R6 4.78864 -0.00031 0.00000 0.02387 0.02384 4.81247 R7 4.56727 -0.00005 0.00000 0.01842 0.01840 4.58566 R8 2.61422 0.00101 0.00000 -0.00096 -0.00098 2.61324 R9 2.05823 0.00001 0.00000 -0.00025 -0.00025 2.05798 R10 2.05462 0.00006 0.00000 0.00044 0.00044 2.05506 R11 2.04763 0.00079 0.00000 0.00374 0.00371 2.05134 R12 4.84175 -0.00087 0.00000 -0.01424 -0.01434 4.82742 R13 4.60327 -0.00038 0.00000 0.00794 0.00810 4.61137 R14 4.51042 -0.00031 0.00000 0.01317 0.01318 4.52359 R15 2.62482 -0.00078 0.00000 -0.00918 -0.00912 2.61570 R16 2.05025 -0.00033 0.00000 -0.00337 -0.00333 2.04692 R17 2.05313 -0.00016 0.00000 -0.00032 -0.00032 2.05281 R18 2.05142 0.00070 0.00000 0.00195 0.00193 2.05336 R19 2.04826 0.00092 0.00000 0.00152 0.00160 2.04985 A1 2.07314 -0.00040 0.00000 -0.00342 -0.00338 2.06976 A2 2.12584 0.00046 0.00000 0.00911 0.00906 2.13490 A3 2.06157 -0.00015 0.00000 -0.00662 -0.00661 2.05496 A4 2.09224 0.00015 0.00000 0.00249 0.00248 2.09472 A5 2.10964 0.00004 0.00000 -0.00138 -0.00139 2.10825 A6 1.64922 -0.00050 0.00000 -0.00348 -0.00343 1.64578 A7 1.99778 -0.00019 0.00000 0.00041 0.00041 1.99819 A8 1.54356 0.00031 0.00000 0.00119 0.00120 1.54476 A9 1.89906 0.00024 0.00000 -0.00053 -0.00057 1.89849 A10 1.20810 -0.00017 0.00000 0.00107 0.00109 1.20919 A11 2.12693 -0.00035 0.00000 0.00509 0.00507 2.13200 A12 2.06112 0.00005 0.00000 -0.00507 -0.00504 2.05608 A13 2.07100 0.00021 0.00000 -0.00029 -0.00030 2.07070 A14 2.09142 0.00020 0.00000 0.00194 0.00188 2.09330 A15 2.09901 0.00019 0.00000 0.00913 0.00908 2.10809 A16 1.64495 -0.00047 0.00000 -0.01056 -0.01049 1.63446 A17 1.99933 -0.00027 0.00000 -0.00496 -0.00494 1.99440 A18 1.55137 0.00017 0.00000 0.01028 0.01028 1.56165 A19 1.91907 0.00008 0.00000 -0.01266 -0.01271 1.90637 A20 1.18721 0.00001 0.00000 0.01609 0.01607 1.20328 A21 1.46953 0.00013 0.00000 0.01553 0.01554 1.48506 A22 1.72786 0.00056 0.00000 -0.00028 -0.00021 1.72765 A23 2.03568 0.00007 0.00000 0.00364 0.00357 2.03926 A24 1.29395 0.00000 0.00000 0.00476 0.00471 1.29866 A25 2.10503 -0.00045 0.00000 -0.01272 -0.01272 2.09231 A26 2.09127 0.00001 0.00000 0.00701 0.00699 2.09826 A27 2.00687 0.00019 0.00000 0.00463 0.00463 2.01151 A28 1.71450 0.00096 0.00000 0.01928 0.01910 1.73360 A29 2.06935 -0.00036 0.00000 -0.02823 -0.02824 2.04112 A30 2.08406 0.00040 0.00000 0.01458 0.01447 2.09853 A31 2.10127 -0.00068 0.00000 -0.01499 -0.01504 2.08623 A32 2.00587 0.00010 0.00000 0.00677 0.00681 2.01268 A33 1.11084 -0.00008 0.00000 -0.00155 -0.00153 1.10931 A34 1.08218 0.00028 0.00000 0.02603 0.02610 1.10828 D1 0.10997 -0.00008 0.00000 0.00082 0.00079 0.11077 D2 2.80033 -0.00013 0.00000 0.00481 0.00476 2.80509 D3 -1.47446 -0.00017 0.00000 0.00123 0.00118 -1.47328 D4 3.02023 -0.00055 0.00000 -0.00478 -0.00479 3.01545 D5 -0.57259 -0.00059 0.00000 -0.00079 -0.00082 -0.57342 D6 1.43580 -0.00063 0.00000 -0.00437 -0.00440 1.43140 D7 0.00184 -0.00004 0.00000 -0.00234 -0.00243 -0.00060 D8 -2.90224 0.00036 0.00000 -0.00096 -0.00105 -2.90328 D9 2.91357 -0.00054 0.00000 -0.00751 -0.00758 2.90599 D10 0.00949 -0.00014 0.00000 -0.00613 -0.00619 0.00330 D11 1.76361 -0.00034 0.00000 -0.00020 -0.00019 1.76342 D12 -1.80638 -0.00030 0.00000 0.00413 0.00411 -1.80227 D13 -0.11193 0.00011 0.00000 0.00542 0.00539 -0.10653 D14 -1.91533 -0.00011 0.00000 -0.00778 -0.00780 -1.92313 D15 2.27610 -0.00028 0.00000 -0.01032 -0.01033 2.26576 D16 0.26261 -0.00022 0.00000 -0.01112 -0.01113 0.25148 D17 -2.00662 -0.00017 0.00000 0.00293 0.00287 -2.00375 D18 0.27990 -0.00026 0.00000 -0.01138 -0.01141 0.26849 D19 2.20691 -0.00004 0.00000 -0.00455 -0.00456 2.20235 D20 -3.02917 0.00065 0.00000 0.00931 0.00929 -3.01988 D21 0.58769 0.00044 0.00000 -0.00398 -0.00410 0.58359 D22 -1.43823 0.00060 0.00000 0.01528 0.01528 -1.42294 D23 -0.12639 0.00022 0.00000 0.00730 0.00728 -0.11911 D24 -2.79272 0.00001 0.00000 -0.00599 -0.00611 -2.79883 D25 1.46455 0.00017 0.00000 0.01327 0.01327 1.47783 D26 -1.77568 0.00047 0.00000 0.01566 0.01566 -1.76002 D27 -2.14302 0.00032 0.00000 0.01746 0.01744 -2.12558 D28 1.81752 0.00016 0.00000 0.00150 0.00148 1.81900 D29 1.45018 0.00000 0.00000 0.00329 0.00326 1.45344 D30 0.10308 0.00003 0.00000 -0.00199 -0.00203 0.10104 D31 -0.26426 -0.00012 0.00000 -0.00020 -0.00025 -0.26451 D32 1.92547 0.00010 0.00000 0.00714 0.00732 1.93279 D33 -2.26627 0.00031 0.00000 0.00964 0.00969 -2.25657 D34 -0.24531 0.00009 0.00000 0.00641 0.00641 -0.23890 D35 2.02940 -0.00017 0.00000 -0.01326 -0.01343 2.01597 D36 -0.26334 0.00015 0.00000 0.00908 0.00898 -0.25436 D37 -0.00314 -0.00004 0.00000 -0.00043 -0.00033 -0.00346 D38 -1.34303 -0.00051 0.00000 -0.01441 -0.01446 -1.35749 D39 2.26867 -0.00013 0.00000 -0.03154 -0.03149 2.23719 D40 -2.24407 -0.00033 0.00000 0.00347 0.00351 -2.24056 D41 2.69922 -0.00080 0.00000 -0.01050 -0.01062 2.68860 D42 0.02774 -0.00042 0.00000 -0.02764 -0.02765 0.00009 D43 1.33744 0.00028 0.00000 0.00510 0.00520 1.34264 D44 -0.00245 -0.00020 0.00000 -0.00887 -0.00893 -0.01138 D45 -2.67393 0.00019 0.00000 -0.02600 -0.02596 -2.69989 D46 -0.12368 0.00013 0.00000 0.00552 0.00552 -0.11817 D47 1.97077 0.00062 0.00000 -0.00307 -0.00299 1.96778 D48 -1.59067 0.00001 0.00000 -0.00379 -0.00375 -1.59442 D49 0.11587 -0.00001 0.00000 -0.00422 -0.00414 0.11173 D50 -1.98822 -0.00045 0.00000 0.00949 0.00905 -1.97917 D51 1.60359 -0.00017 0.00000 -0.00926 -0.00951 1.59407 Item Value Threshold Converged? Maximum Force 0.003754 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.052281 0.001800 NO RMS Displacement 0.011881 0.001200 NO Predicted change in Energy=-1.182234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803983 0.618377 -0.184739 2 6 0 -1.548531 -0.538405 -0.040138 3 1 0 -1.314616 1.578243 -0.120719 4 1 0 -2.632139 -0.482648 0.029975 5 1 0 -1.169772 -1.489721 -0.394247 6 6 0 0.605548 0.619672 -0.131084 7 6 0 1.335439 -0.537441 0.070602 8 1 0 1.109004 1.579543 -0.025350 9 1 0 2.411290 -0.481524 0.219089 10 1 0 0.987742 -1.488788 -0.319787 11 6 0 -0.885812 -1.293005 2.007668 12 6 0 0.497271 -1.286497 2.062072 13 1 0 -1.449086 -0.512472 2.504439 14 1 0 -1.422532 -2.224608 1.852430 15 1 0 1.053243 -2.214523 1.960392 16 1 0 1.007352 -0.497115 2.603684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383260 0.000000 3 H 1.089122 2.131058 0.000000 4 H 2.144881 1.087305 2.450683 0.000000 5 H 2.149831 1.083445 3.083537 1.825562 0.000000 6 C 1.410552 2.447339 2.146158 3.423984 2.769576 7 C 2.445044 2.886095 3.396397 3.968164 2.720111 8 H 2.146803 3.398296 2.425496 4.272218 3.840480 9 H 3.422110 3.968705 4.270888 5.046974 3.770497 10 H 2.769235 2.722887 3.840203 3.773353 2.158799 11 C 2.909764 2.280817 3.599718 2.760001 2.426629 12 C 3.220243 3.027248 4.031655 3.816910 2.975540 13 H 2.987751 2.546651 3.358664 2.742895 3.071712 14 H 3.551792 2.537907 4.285632 2.796233 2.377290 15 H 4.009513 3.685203 4.931820 4.506433 3.318352 16 H 3.507215 3.677504 4.137755 4.457587 3.835718 6 7 8 9 10 6 C 0.000000 7 C 1.382870 0.000000 8 H 1.089037 2.131221 0.000000 9 H 2.143819 1.087489 2.450244 0.000000 10 H 2.151112 1.085522 3.084810 1.825228 0.000000 11 C 3.233690 3.042542 4.045243 3.837760 2.994259 12 C 2.907772 2.286823 3.598018 2.776335 2.440232 13 H 3.528350 3.698346 4.161753 4.486233 3.855849 14 H 4.017134 3.691591 4.940273 4.517116 3.327067 15 H 3.550685 2.542350 4.282665 2.807083 2.393783 16 H 2.981210 2.554558 3.351814 2.767233 3.087148 11 12 13 14 15 11 C 0.000000 12 C 1.384169 0.000000 13 H 1.083185 2.140820 0.000000 14 H 1.086301 2.147008 1.832274 0.000000 15 H 2.147409 1.086589 3.074835 2.478148 0.000000 16 H 2.138399 1.084736 2.458490 3.074565 1.834509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306278 0.733314 -0.290160 2 6 0 -0.416077 1.450313 0.488853 3 1 0 -1.842929 1.254306 -1.081842 4 1 0 -0.339502 2.528876 0.374532 5 1 0 -0.100387 1.077680 1.455982 6 6 0 -1.341895 -0.676788 -0.290745 7 6 0 -0.487137 -1.434907 0.488340 8 1 0 -1.901190 -1.170489 -1.084123 9 1 0 -0.466901 -2.516489 0.376970 10 1 0 -0.160117 -1.080287 1.460790 11 6 0 1.601770 0.659964 -0.222322 12 6 0 1.564822 -0.723700 -0.228044 13 1 0 1.514618 1.205977 -1.153752 14 1 0 2.106809 1.190138 0.580113 15 1 0 2.049787 -1.287303 0.564317 16 1 0 1.448580 -1.251582 -1.168512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3222234 3.4385470 2.2418352 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5800826856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.001187 0.000270 0.015870 Ang= -1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543864494 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0103 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 0.000611315 -0.000777621 0.000037372 2 6 0.000680295 0.001643158 -0.000981899 3 1 -0.000021498 -0.000022133 0.000150656 4 1 0.000016441 0.000083398 -0.000011287 5 1 0.000385854 -0.000285712 0.000060955 6 6 -0.001415168 -0.001329681 0.000363246 7 6 -0.000434025 0.000223071 -0.001868215 8 1 -0.000032923 0.000031108 0.000058646 9 1 -0.000110011 0.000044991 0.000544176 10 1 -0.000338638 0.000753733 0.000943114 11 6 0.000867107 -0.000762257 0.000060109 12 6 -0.000092400 -0.000145922 0.001850472 13 1 -0.000634970 0.000553830 -0.000025836 14 1 0.000067694 0.000016099 -0.000163614 15 1 -0.000120824 0.000318285 -0.000379941 16 1 0.000571750 -0.000344349 -0.000637952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868215 RMS 0.000669834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635052 RMS 0.000355294 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02990 0.00539 0.00781 0.00886 0.01032 Eigenvalues --- 0.01289 0.01436 0.01541 0.01727 0.01795 Eigenvalues --- 0.01932 0.02273 0.02479 0.02629 0.02957 Eigenvalues --- 0.04341 0.05282 0.05807 0.06159 0.06499 Eigenvalues --- 0.07408 0.07659 0.08076 0.09165 0.11325 Eigenvalues --- 0.12489 0.12682 0.16576 0.24649 0.25280 Eigenvalues --- 0.28702 0.30948 0.31574 0.32186 0.32369 Eigenvalues --- 0.32978 0.33570 0.33950 0.33982 0.55818 Eigenvalues --- 0.58249 0.62076 Eigenvectors required to have negative eigenvalues: D45 R6 D5 R13 D39 1 -0.25662 0.24402 0.24189 0.24089 -0.23766 D41 A29 D21 A10 D40 1 0.21238 -0.20455 -0.19573 0.19450 0.19346 RFO step: Lambda0=3.243228615D-05 Lambda=-7.88420723D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566216 RMS(Int)= 0.00002503 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61398 -0.00164 0.00000 -0.00001 -0.00001 2.61397 R2 2.05814 0.00000 0.00000 -0.00006 -0.00006 2.05808 R3 2.66556 -0.00162 0.00000 -0.00622 -0.00622 2.65934 R4 2.05471 -0.00001 0.00000 0.00002 0.00002 2.05473 R5 2.04741 0.00041 0.00000 0.00116 0.00116 2.04858 R6 4.81247 0.00029 0.00000 -0.01463 -0.01464 4.79783 R7 4.58566 0.00027 0.00000 -0.00992 -0.00993 4.57574 R8 2.61324 -0.00085 0.00000 0.00026 0.00026 2.61351 R9 2.05798 0.00002 0.00000 0.00016 0.00016 2.05814 R10 2.05506 -0.00003 0.00000 -0.00027 -0.00027 2.05478 R11 2.05134 -0.00087 0.00000 -0.00233 -0.00233 2.04900 R12 4.82742 0.00013 0.00000 -0.01357 -0.01356 4.81386 R13 4.61137 -0.00015 0.00000 -0.02314 -0.02312 4.58825 R14 4.52359 0.00005 0.00000 -0.02085 -0.02086 4.50274 R15 2.61570 -0.00031 0.00000 0.00370 0.00370 2.61940 R16 2.04692 0.00059 0.00000 0.00227 0.00227 2.04919 R17 2.05281 -0.00002 0.00000 0.00000 0.00000 2.05281 R18 2.05336 -0.00038 0.00000 -0.00055 -0.00055 2.05280 R19 2.04985 -0.00052 0.00000 -0.00057 -0.00057 2.04928 A1 2.06976 0.00016 0.00000 0.00133 0.00132 2.07109 A2 2.13490 -0.00043 0.00000 -0.00466 -0.00465 2.13025 A3 2.05496 0.00029 0.00000 0.00264 0.00263 2.05758 A4 2.09472 -0.00003 0.00000 -0.00023 -0.00024 2.09448 A5 2.10825 -0.00008 0.00000 -0.00189 -0.00188 2.10637 A6 1.64578 0.00022 0.00000 0.00084 0.00083 1.64661 A7 1.99819 0.00015 0.00000 -0.00065 -0.00066 1.99753 A8 1.54476 -0.00014 0.00000 -0.00045 -0.00044 1.54431 A9 1.89849 -0.00017 0.00000 0.00610 0.00611 1.90460 A10 1.20919 0.00022 0.00000 -0.00578 -0.00578 1.20341 A11 2.13200 0.00036 0.00000 -0.00164 -0.00163 2.13037 A12 2.05608 -0.00014 0.00000 0.00164 0.00164 2.05772 A13 2.07070 -0.00016 0.00000 0.00025 0.00024 2.07094 A14 2.09330 0.00003 0.00000 0.00161 0.00161 2.09491 A15 2.10809 -0.00018 0.00000 -0.00207 -0.00208 2.10601 A16 1.63446 0.00026 0.00000 0.00584 0.00586 1.64032 A17 1.99440 0.00025 0.00000 0.00345 0.00343 1.99783 A18 1.56165 -0.00041 0.00000 -0.01118 -0.01118 1.55047 A19 1.90637 -0.00008 0.00000 -0.00181 -0.00181 1.90455 A20 1.20328 0.00013 0.00000 0.00079 0.00078 1.20406 A21 1.48506 0.00005 0.00000 0.00243 0.00243 1.48749 A22 1.72765 -0.00007 0.00000 0.00171 0.00169 1.72934 A23 2.03926 -0.00029 0.00000 0.00315 0.00314 2.04240 A24 1.29866 0.00003 0.00000 0.00142 0.00144 1.30010 A25 2.09231 0.00027 0.00000 0.00263 0.00262 2.09493 A26 2.09826 -0.00015 0.00000 -0.00431 -0.00432 2.09394 A27 2.01151 -0.00001 0.00000 -0.00195 -0.00197 2.00954 A28 1.73360 -0.00079 0.00000 -0.00918 -0.00917 1.72443 A29 2.04112 -0.00002 0.00000 0.00361 0.00362 2.04474 A30 2.09853 -0.00020 0.00000 -0.00347 -0.00349 2.09504 A31 2.08623 0.00064 0.00000 0.00787 0.00787 2.09410 A32 2.01268 -0.00019 0.00000 -0.00287 -0.00286 2.00982 A33 1.10931 0.00023 0.00000 -0.00355 -0.00355 1.10577 A34 1.10828 -0.00004 0.00000 -0.00345 -0.00346 1.10482 D1 0.11077 0.00007 0.00000 0.00401 0.00401 0.11477 D2 2.80509 0.00020 0.00000 -0.00328 -0.00328 2.80181 D3 -1.47328 0.00011 0.00000 0.00406 0.00406 -1.46922 D4 3.01545 0.00025 0.00000 0.00097 0.00096 3.01640 D5 -0.57342 0.00038 0.00000 -0.00633 -0.00632 -0.57974 D6 1.43140 0.00029 0.00000 0.00101 0.00101 1.43241 D7 -0.00060 -0.00001 0.00000 0.00087 0.00087 0.00027 D8 -2.90328 -0.00027 0.00000 -0.00037 -0.00037 -2.90366 D9 2.90599 0.00016 0.00000 -0.00231 -0.00231 2.90368 D10 0.00330 -0.00011 0.00000 -0.00355 -0.00355 -0.00025 D11 1.76342 0.00008 0.00000 0.00400 0.00398 1.76741 D12 -1.80227 0.00016 0.00000 -0.00279 -0.00279 -1.80507 D13 -0.10653 -0.00003 0.00000 -0.00051 -0.00051 -0.10705 D14 -1.92313 0.00005 0.00000 -0.00003 -0.00004 -1.92317 D15 2.26576 0.00009 0.00000 0.00022 0.00022 2.26599 D16 0.25148 0.00001 0.00000 0.00027 0.00027 0.25175 D17 -2.00375 -0.00012 0.00000 -0.00672 -0.00672 -2.01047 D18 0.26849 -0.00001 0.00000 0.00003 0.00003 0.26852 D19 2.20235 0.00002 0.00000 -0.00188 -0.00189 2.20047 D20 -3.01988 -0.00021 0.00000 0.00358 0.00357 -3.01631 D21 0.58359 -0.00052 0.00000 -0.00476 -0.00476 0.57882 D22 -1.42294 -0.00053 0.00000 -0.00585 -0.00586 -1.42880 D23 -0.11911 0.00006 0.00000 0.00501 0.00500 -0.11411 D24 -2.79883 -0.00025 0.00000 -0.00333 -0.00333 -2.80216 D25 1.47783 -0.00027 0.00000 -0.00442 -0.00442 1.47340 D26 -1.76002 -0.00016 0.00000 -0.00329 -0.00330 -1.76332 D27 -2.12558 -0.00011 0.00000 -0.00461 -0.00463 -2.13020 D28 1.81900 -0.00041 0.00000 -0.01083 -0.01084 1.80816 D29 1.45344 -0.00036 0.00000 -0.01215 -0.01217 1.44127 D30 0.10104 0.00001 0.00000 0.00178 0.00178 0.10282 D31 -0.26451 0.00006 0.00000 0.00045 0.00045 -0.26407 D32 1.93279 -0.00020 0.00000 -0.00374 -0.00374 1.92905 D33 -2.25657 -0.00019 0.00000 -0.00274 -0.00277 -2.25934 D34 -0.23890 -0.00009 0.00000 -0.00361 -0.00360 -0.24250 D35 2.01597 0.00008 0.00000 0.00060 0.00059 2.01656 D36 -0.25436 -0.00010 0.00000 -0.00454 -0.00454 -0.25890 D37 -0.00346 -0.00008 0.00000 0.00166 0.00167 -0.00180 D38 -1.35749 0.00022 0.00000 0.00691 0.00690 -1.35059 D39 2.23719 -0.00036 0.00000 0.00380 0.00379 2.24098 D40 -2.24056 0.00019 0.00000 -0.00570 -0.00569 -2.24625 D41 2.68860 0.00049 0.00000 -0.00045 -0.00046 2.68814 D42 0.00009 -0.00010 0.00000 -0.00355 -0.00357 -0.00347 D43 1.34264 -0.00009 0.00000 0.00414 0.00414 1.34678 D44 -0.01138 0.00021 0.00000 0.00939 0.00937 -0.00201 D45 -2.69989 -0.00038 0.00000 0.00628 0.00627 -2.69363 D46 -0.11817 -0.00001 0.00000 -0.00039 -0.00039 -0.11856 D47 1.96778 -0.00014 0.00000 0.00749 0.00749 1.97527 D48 -1.59442 0.00008 0.00000 -0.00253 -0.00254 -1.59696 D49 0.11173 0.00000 0.00000 0.00237 0.00238 0.11412 D50 -1.97917 0.00060 0.00000 0.00525 0.00523 -1.97394 D51 1.59407 0.00006 0.00000 0.00262 0.00260 1.59667 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.022918 0.001800 NO RMS Displacement 0.005659 0.001200 NO Predicted change in Energy=-2.325947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804416 0.619557 -0.184493 2 6 0 -1.544662 -0.539734 -0.037968 3 1 0 -1.316968 1.578329 -0.119987 4 1 0 -2.628570 -0.487744 0.030568 5 1 0 -1.162736 -1.488981 -0.396086 6 6 0 0.601762 0.619794 -0.129278 7 6 0 1.328658 -0.539003 0.074491 8 1 0 1.107510 1.578719 -0.025034 9 1 0 2.403865 -0.486999 0.227930 10 1 0 0.975614 -1.488476 -0.312211 11 6 0 -0.883593 -1.287669 2.000707 12 6 0 0.501251 -1.284104 2.060210 13 1 0 -1.450206 -0.508849 2.498989 14 1 0 -1.417844 -2.221086 1.847871 15 1 0 1.052383 -2.214388 1.955968 16 1 0 1.018371 -0.500278 2.602611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383252 0.000000 3 H 1.089089 2.131845 0.000000 4 H 2.144739 1.087316 2.451861 0.000000 5 H 2.149208 1.084060 3.083571 1.825699 0.000000 6 C 1.407261 2.441306 2.144854 3.418659 2.762530 7 C 2.441176 2.875520 3.394150 3.957804 2.707572 8 H 2.144966 3.394410 2.426336 4.269854 3.834381 9 H 3.418717 3.957821 4.269804 5.036303 3.756861 10 H 2.761996 2.706864 3.833820 3.756209 2.139995 11 C 2.901530 2.269938 3.591532 2.750686 2.421377 12 C 3.219841 3.023607 4.031464 3.814369 2.973923 13 H 2.981848 2.538903 3.351582 2.735341 3.069977 14 H 3.546272 2.529707 4.279976 2.787996 2.374111 15 H 4.007557 3.677620 4.930326 4.498653 3.311363 16 H 3.513478 3.680129 4.145716 4.462706 3.837570 6 7 8 9 10 6 C 0.000000 7 C 1.383008 0.000000 8 H 1.089121 2.131562 0.000000 9 H 2.144800 1.087344 2.451881 0.000000 10 H 2.148961 1.084286 3.083432 1.826090 0.000000 11 C 3.222038 3.027353 4.035381 3.819842 2.974317 12 C 2.903237 2.276589 3.593264 2.759088 2.427996 13 H 3.520255 3.687978 4.155784 4.473483 3.840197 14 H 4.007309 3.676623 4.931907 4.498525 3.306254 15 H 3.547379 2.534403 4.279611 2.792220 2.382745 16 H 2.981835 2.547384 3.351820 2.749341 3.078075 11 12 13 14 15 11 C 0.000000 12 C 1.386126 0.000000 13 H 1.084387 2.145164 0.000000 14 H 1.086301 2.146148 1.832145 0.000000 15 H 2.146814 1.086297 3.076797 2.472600 0.000000 16 H 2.144701 1.084433 2.470766 3.076680 1.832341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318355 0.712230 -0.289755 2 6 0 -0.435826 1.439883 0.488095 3 1 0 -1.863233 1.225569 -1.080771 4 1 0 -0.375541 2.519769 0.376433 5 1 0 -0.117403 1.070438 1.456239 6 6 0 -1.329299 -0.694989 -0.289082 7 6 0 -0.458625 -1.435546 0.489515 8 1 0 -1.882279 -1.200692 -1.079437 9 1 0 -0.414825 -2.516380 0.379077 10 1 0 -0.134206 -1.069490 1.457209 11 6 0 1.582294 0.683403 -0.224325 12 6 0 1.573317 -0.702685 -0.229500 13 1 0 1.487503 1.230205 -1.155946 14 1 0 2.082737 1.219904 0.576782 15 1 0 2.068009 -1.252629 0.566039 16 1 0 1.468204 -1.240468 -1.165308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397580 3.4539668 2.2528104 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9161352329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000492 -0.000732 -0.007891 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543893181 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0103 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 -0.000041644 -0.000120919 0.000038326 2 6 0.000060311 0.000052502 -0.000133036 3 1 -0.000016538 -0.000011284 0.000007497 4 1 -0.000006097 0.000012624 0.000014818 5 1 0.000053988 0.000077397 -0.000069467 6 6 -0.000003846 -0.000061832 0.000107413 7 6 -0.000068145 -0.000146660 -0.000062660 8 1 -0.000013139 -0.000008528 0.000014860 9 1 -0.000032880 0.000012487 0.000062362 10 1 -0.000010333 0.000125795 0.000148227 11 6 0.000126544 0.000035141 0.000156657 12 6 -0.000112054 0.000095073 0.000129001 13 1 0.000069787 -0.000035857 -0.000115507 14 1 0.000007921 -0.000007967 0.000026828 15 1 -0.000045937 0.000022195 -0.000095816 16 1 0.000032061 -0.000040168 -0.000229502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229502 RMS 0.000080743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200144 RMS 0.000048463 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02731 0.00485 0.00793 0.00868 0.01004 Eigenvalues --- 0.01233 0.01435 0.01510 0.01720 0.01806 Eigenvalues --- 0.01917 0.02272 0.02476 0.02628 0.02955 Eigenvalues --- 0.04343 0.05247 0.05788 0.06167 0.06476 Eigenvalues --- 0.07408 0.07686 0.08019 0.09157 0.11302 Eigenvalues --- 0.12493 0.12671 0.16567 0.24642 0.25267 Eigenvalues --- 0.28703 0.30942 0.31631 0.32189 0.32379 Eigenvalues --- 0.32999 0.33574 0.33951 0.33985 0.55824 Eigenvalues --- 0.58215 0.61977 Eigenvectors required to have negative eigenvalues: D45 R6 D39 D5 R13 1 0.26236 -0.24552 0.23962 -0.23781 -0.23532 D41 A29 A10 D21 A34 1 -0.20686 0.20361 -0.19500 0.19398 -0.18972 RFO step: Lambda0=6.650189936D-08 Lambda=-3.80881652D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166413 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61397 -0.00020 0.00000 0.00001 0.00001 2.61398 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R3 2.65934 -0.00006 0.00000 -0.00039 -0.00039 2.65895 R4 2.05473 0.00001 0.00000 0.00001 0.00001 2.05474 R5 2.04858 -0.00005 0.00000 -0.00010 -0.00010 2.04848 R6 4.79783 -0.00001 0.00000 -0.00128 -0.00128 4.79655 R7 4.57574 0.00010 0.00000 0.00187 0.00186 4.57760 R8 2.61351 -0.00007 0.00000 -0.00018 -0.00018 2.61333 R9 2.05814 -0.00001 0.00000 -0.00006 -0.00006 2.05808 R10 2.05478 -0.00002 0.00000 -0.00010 -0.00010 2.05468 R11 2.04900 -0.00015 0.00000 -0.00065 -0.00065 2.04835 R12 4.81386 -0.00014 0.00000 -0.00811 -0.00811 4.80575 R13 4.58825 -0.00004 0.00000 -0.00477 -0.00477 4.58348 R14 4.50274 -0.00005 0.00000 -0.00691 -0.00691 4.49583 R15 2.61940 -0.00019 0.00000 -0.00008 -0.00008 2.61932 R16 2.04919 -0.00012 0.00000 -0.00053 -0.00053 2.04867 R17 2.05281 0.00000 0.00000 0.00002 0.00002 2.05283 R18 2.05280 -0.00002 0.00000 -0.00016 -0.00016 2.05264 R19 2.04928 -0.00011 0.00000 -0.00053 -0.00053 2.04875 A1 2.07109 0.00000 0.00000 0.00010 0.00010 2.07119 A2 2.13025 -0.00005 0.00000 -0.00054 -0.00054 2.12970 A3 2.05758 0.00005 0.00000 0.00035 0.00035 2.05794 A4 2.09448 -0.00001 0.00000 0.00004 0.00004 2.09452 A5 2.10637 0.00000 0.00000 -0.00051 -0.00051 2.10586 A6 1.64661 -0.00005 0.00000 -0.00173 -0.00173 1.64488 A7 1.99753 0.00002 0.00000 0.00019 0.00019 1.99771 A8 1.54431 0.00000 0.00000 0.00025 0.00025 1.54457 A9 1.90460 0.00002 0.00000 0.00227 0.00227 1.90687 A10 1.20341 -0.00002 0.00000 -0.00184 -0.00184 1.20156 A11 2.13037 -0.00002 0.00000 -0.00059 -0.00059 2.12978 A12 2.05772 0.00001 0.00000 0.00042 0.00042 2.05814 A13 2.07094 0.00001 0.00000 0.00020 0.00020 2.07114 A14 2.09491 -0.00001 0.00000 0.00020 0.00019 2.09510 A15 2.10601 0.00000 0.00000 0.00023 0.00023 2.10624 A16 1.64032 -0.00004 0.00000 0.00067 0.00068 1.64099 A17 1.99783 0.00002 0.00000 0.00050 0.00050 1.99833 A18 1.55047 -0.00005 0.00000 -0.00221 -0.00221 1.54825 A19 1.90455 0.00005 0.00000 -0.00071 -0.00071 1.90385 A20 1.20406 -0.00003 0.00000 0.00094 0.00094 1.20500 A21 1.48749 -0.00002 0.00000 0.00192 0.00192 1.48941 A22 1.72934 -0.00002 0.00000 -0.00160 -0.00160 1.72774 A23 2.04240 -0.00002 0.00000 0.00067 0.00067 2.04307 A24 1.30010 0.00003 0.00000 0.00132 0.00132 1.30142 A25 2.09493 0.00004 0.00000 0.00051 0.00051 2.09544 A26 2.09394 -0.00004 0.00000 -0.00054 -0.00054 2.09340 A27 2.00954 0.00000 0.00000 -0.00014 -0.00015 2.00939 A28 1.72443 -0.00004 0.00000 0.00042 0.00042 1.72485 A29 2.04474 -0.00002 0.00000 -0.00297 -0.00297 2.04177 A30 2.09504 -0.00007 0.00000 -0.00050 -0.00050 2.09454 A31 2.09410 0.00006 0.00000 0.00117 0.00117 2.09527 A32 2.00982 0.00002 0.00000 0.00086 0.00086 2.01068 A33 1.10577 0.00003 0.00000 -0.00046 -0.00047 1.10530 A34 1.10482 0.00000 0.00000 0.00240 0.00240 1.10722 D1 0.11477 -0.00002 0.00000 0.00036 0.00036 0.11513 D2 2.80181 0.00002 0.00000 -0.00031 -0.00031 2.80150 D3 -1.46922 0.00001 0.00000 0.00107 0.00107 -1.46816 D4 3.01640 0.00000 0.00000 -0.00001 -0.00001 3.01639 D5 -0.57974 0.00004 0.00000 -0.00069 -0.00069 -0.58043 D6 1.43241 0.00003 0.00000 0.00069 0.00069 1.43310 D7 0.00027 0.00000 0.00000 0.00009 0.00009 0.00036 D8 -2.90366 -0.00003 0.00000 -0.00008 -0.00008 -2.90374 D9 2.90368 0.00001 0.00000 -0.00032 -0.00032 2.90336 D10 -0.00025 -0.00002 0.00000 -0.00048 -0.00048 -0.00074 D11 1.76741 -0.00003 0.00000 0.00034 0.00034 1.76774 D12 -1.80507 0.00000 0.00000 -0.00033 -0.00033 -1.80540 D13 -0.10705 0.00002 0.00000 0.00119 0.00119 -0.10586 D14 -1.92317 -0.00001 0.00000 -0.00216 -0.00216 -1.92533 D15 2.26599 0.00000 0.00000 -0.00219 -0.00219 2.26379 D16 0.25175 -0.00002 0.00000 -0.00279 -0.00279 0.24896 D17 -2.01047 -0.00005 0.00000 -0.00297 -0.00297 -2.01344 D18 0.26852 -0.00003 0.00000 -0.00316 -0.00316 0.26535 D19 2.20047 -0.00002 0.00000 -0.00282 -0.00282 2.19765 D20 -3.01631 -0.00001 0.00000 0.00084 0.00084 -3.01548 D21 0.57882 -0.00005 0.00000 -0.00163 -0.00163 0.57719 D22 -1.42880 -0.00009 0.00000 -0.00132 -0.00132 -1.43012 D23 -0.11411 0.00002 0.00000 0.00104 0.00104 -0.11308 D24 -2.80216 -0.00003 0.00000 -0.00143 -0.00143 -2.80360 D25 1.47340 -0.00007 0.00000 -0.00112 -0.00112 1.47228 D26 -1.76332 0.00001 0.00000 0.00033 0.00033 -1.76298 D27 -2.13020 0.00001 0.00000 0.00054 0.00054 -2.12967 D28 1.80816 -0.00003 0.00000 -0.00194 -0.00194 1.80622 D29 1.44127 -0.00002 0.00000 -0.00173 -0.00173 1.43954 D30 0.10282 0.00000 0.00000 0.00081 0.00081 0.10363 D31 -0.26407 0.00000 0.00000 0.00101 0.00102 -0.26305 D32 1.92905 0.00000 0.00000 -0.00120 -0.00120 1.92786 D33 -2.25934 -0.00002 0.00000 -0.00114 -0.00114 -2.26048 D34 -0.24250 -0.00001 0.00000 -0.00154 -0.00154 -0.24404 D35 2.01656 0.00004 0.00000 -0.00141 -0.00141 2.01515 D36 -0.25890 0.00000 0.00000 -0.00136 -0.00136 -0.26027 D37 -0.00180 -0.00002 0.00000 0.00145 0.00145 -0.00034 D38 -1.35059 0.00001 0.00000 0.00272 0.00272 -1.34787 D39 2.24098 -0.00003 0.00000 -0.00136 -0.00136 2.23962 D40 -2.24625 0.00001 0.00000 0.00160 0.00160 -2.24465 D41 2.68814 0.00003 0.00000 0.00286 0.00286 2.69101 D42 -0.00347 0.00000 0.00000 -0.00122 -0.00122 -0.00469 D43 1.34678 0.00000 0.00000 0.00207 0.00207 1.34885 D44 -0.00201 0.00003 0.00000 0.00333 0.00333 0.00132 D45 -2.69363 -0.00001 0.00000 -0.00075 -0.00075 -2.69438 D46 -0.11856 0.00002 0.00000 0.00140 0.00140 -0.11716 D47 1.97527 0.00000 0.00000 0.00016 0.00016 1.97543 D48 -1.59696 -0.00001 0.00000 -0.00040 -0.00040 -1.59736 D49 0.11412 -0.00001 0.00000 0.00065 0.00065 0.11477 D50 -1.97394 0.00000 0.00000 0.00179 0.00179 -1.97215 D51 1.59667 -0.00001 0.00000 -0.00175 -0.00176 1.59491 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006166 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-1.870965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804586 0.619195 -0.184056 2 6 0 -1.543696 -0.540907 -0.038153 3 1 0 -1.317976 1.577482 -0.119008 4 1 0 -2.627680 -0.490084 0.030121 5 1 0 -1.160543 -1.489234 -0.397238 6 6 0 0.601364 0.620086 -0.128348 7 6 0 1.328008 -0.538801 0.075157 8 1 0 1.107006 1.578978 -0.023640 9 1 0 2.402990 -0.487127 0.229887 10 1 0 0.974598 -1.488107 -0.310656 11 6 0 -0.883611 -1.285998 2.000646 12 6 0 0.501226 -1.284504 2.059445 13 1 0 -1.449100 -0.506204 2.498072 14 1 0 -1.418893 -2.219113 1.849499 15 1 0 1.050469 -2.215579 1.953212 16 1 0 1.020844 -0.500995 2.599348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383260 0.000000 3 H 1.089089 2.131914 0.000000 4 H 2.144772 1.087321 2.452019 0.000000 5 H 2.148867 1.084008 3.083334 1.825769 0.000000 6 C 1.407054 2.440763 2.144892 3.418233 2.761494 7 C 2.440513 2.873940 3.393757 3.956245 2.705432 8 H 2.145018 3.394163 2.426857 4.269870 3.833442 9 H 3.418163 3.956143 4.269652 5.034636 3.754500 10 H 2.760842 2.704303 3.832814 3.753477 2.136896 11 C 2.899815 2.268827 3.589029 2.749223 2.422363 12 C 3.219085 3.022344 4.030648 3.813045 2.972992 13 H 2.979216 2.538226 3.347842 2.734976 3.071227 14 H 3.545238 2.528870 4.277773 2.785830 2.376404 15 H 4.005632 3.674201 4.928584 4.494930 3.307682 16 H 3.512030 3.678977 4.144829 4.462373 3.835960 6 7 8 9 10 6 C 0.000000 7 C 1.382912 0.000000 8 H 1.089088 2.131571 0.000000 9 H 2.144786 1.087289 2.452069 0.000000 10 H 2.148725 1.083942 3.083330 1.826048 0.000000 11 C 3.220392 3.026065 4.033408 3.817791 2.972525 12 C 2.902401 2.275311 3.592457 2.756774 2.425471 13 H 3.517245 3.685635 4.152191 4.470305 3.837629 14 H 4.006790 3.676574 4.930955 4.497745 3.305970 15 H 3.546207 2.532923 4.278996 2.790468 2.379090 16 H 2.978777 2.543092 3.348698 2.743149 3.073214 11 12 13 14 15 11 C 0.000000 12 C 1.386085 0.000000 13 H 1.084108 2.145208 0.000000 14 H 1.086313 2.145792 1.831835 0.000000 15 H 2.146400 1.086211 3.076797 2.471541 0.000000 16 H 2.145139 1.084152 2.472025 3.076770 1.832530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318263 0.711632 -0.289571 2 6 0 -0.435946 1.438785 0.489001 3 1 0 -1.862792 1.225338 -1.080589 4 1 0 -0.375671 2.518759 0.378153 5 1 0 -0.118528 1.068530 1.457108 6 6 0 -1.328538 -0.695384 -0.289412 7 6 0 -0.457480 -1.435074 0.489410 8 1 0 -1.881038 -1.201451 -1.079824 9 1 0 -0.411954 -2.515746 0.378621 10 1 0 -0.132467 -1.068320 1.456255 11 6 0 1.580724 0.684141 -0.225934 12 6 0 1.573222 -0.701921 -0.228764 13 1 0 1.484157 1.229613 -1.157828 14 1 0 2.082196 1.222021 0.573620 15 1 0 2.067391 -1.249471 0.568631 16 1 0 1.466389 -1.242343 -1.162528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3419491 3.4567402 2.2548435 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9764633812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000104 -0.000246 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543895286 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 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 -0.000111890 -0.000032738 0.000018468 2 6 -0.000029842 0.000069163 -0.000040721 3 1 -0.000008677 -0.000006328 -0.000003934 4 1 -0.000003281 0.000005962 -0.000008052 5 1 0.000026350 0.000005470 -0.000048546 6 6 0.000021633 0.000001057 0.000033290 7 6 0.000061226 -0.000063227 0.000125578 8 1 -0.000007867 0.000007588 0.000006845 9 1 0.000008362 0.000002422 -0.000002228 10 1 -0.000011347 -0.000027428 -0.000036875 11 6 0.000079191 -0.000132592 0.000004297 12 6 -0.000090529 0.000091768 -0.000130601 13 1 0.000000804 0.000101447 0.000005877 14 1 -0.000004155 -0.000005466 0.000037964 15 1 0.000019006 -0.000012507 0.000034174 16 1 0.000051017 -0.000004591 0.000004464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132592 RMS 0.000051206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085464 RMS 0.000024969 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02724 0.00511 0.00682 0.00899 0.01050 Eigenvalues --- 0.01165 0.01440 0.01506 0.01715 0.01830 Eigenvalues --- 0.01939 0.02273 0.02478 0.02628 0.02955 Eigenvalues --- 0.04329 0.05157 0.05744 0.06173 0.06482 Eigenvalues --- 0.07401 0.07667 0.08036 0.09155 0.11297 Eigenvalues --- 0.12492 0.12668 0.16562 0.24657 0.25267 Eigenvalues --- 0.28702 0.30936 0.31654 0.32229 0.32390 Eigenvalues --- 0.33023 0.33577 0.33950 0.33986 0.55827 Eigenvalues --- 0.58207 0.61979 Eigenvectors required to have negative eigenvalues: D45 R6 R13 D5 D39 1 -0.26341 0.24351 0.24198 0.23816 -0.23515 D41 A29 A10 A9 D21 1 0.20504 -0.19739 0.19630 -0.19209 -0.19105 RFO step: Lambda0=1.394738818D-08 Lambda=-1.17155987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114595 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61398 -0.00008 0.00000 -0.00024 -0.00024 2.61374 R2 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R3 2.65895 0.00009 0.00000 0.00048 0.00048 2.65943 R4 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R5 2.04848 0.00003 0.00000 0.00005 0.00005 2.04853 R6 4.79655 0.00001 0.00000 0.00101 0.00101 4.79756 R7 4.57760 0.00004 0.00000 0.00139 0.00139 4.57899 R8 2.61333 0.00007 0.00000 0.00005 0.00005 2.61337 R9 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R10 2.05468 0.00001 0.00000 0.00002 0.00002 2.05470 R11 2.04835 0.00003 0.00000 0.00015 0.00015 2.04850 R12 4.80575 -0.00007 0.00000 -0.00364 -0.00364 4.80210 R13 4.58348 -0.00002 0.00000 -0.00121 -0.00121 4.58227 R14 4.49583 0.00000 0.00000 -0.00003 -0.00003 4.49580 R15 2.61932 -0.00003 0.00000 -0.00029 -0.00029 2.61903 R16 2.04867 0.00008 0.00000 0.00021 0.00021 2.04887 R17 2.05283 0.00000 0.00000 -0.00004 -0.00004 2.05279 R18 2.05264 0.00003 0.00000 0.00015 0.00015 2.05279 R19 2.04875 0.00003 0.00000 0.00005 0.00005 2.04880 A1 2.07119 -0.00001 0.00000 -0.00008 -0.00008 2.07111 A2 2.12970 -0.00001 0.00000 0.00023 0.00023 2.12994 A3 2.05794 0.00001 0.00000 -0.00022 -0.00022 2.05772 A4 2.09452 0.00000 0.00000 0.00027 0.00027 2.09478 A5 2.10586 0.00001 0.00000 0.00027 0.00027 2.10613 A6 1.64488 -0.00004 0.00000 -0.00197 -0.00197 1.64291 A7 1.99771 0.00000 0.00000 0.00006 0.00006 1.99777 A8 1.54457 0.00002 0.00000 0.00128 0.00128 1.54585 A9 1.90687 0.00001 0.00000 -0.00051 -0.00052 1.90636 A10 1.20156 0.00001 0.00000 0.00087 0.00087 1.20243 A11 2.12978 0.00003 0.00000 0.00028 0.00028 2.13006 A12 2.05814 -0.00002 0.00000 -0.00027 -0.00027 2.05787 A13 2.07114 -0.00001 0.00000 -0.00009 -0.00009 2.07104 A14 2.09510 0.00001 0.00000 0.00030 0.00030 2.09540 A15 2.10624 -0.00001 0.00000 -0.00018 -0.00018 2.10606 A16 1.64099 -0.00003 0.00000 0.00064 0.00064 1.64164 A17 1.99833 0.00000 0.00000 0.00022 0.00022 1.99855 A18 1.54825 -0.00001 0.00000 -0.00204 -0.00204 1.54621 A19 1.90385 0.00004 0.00000 0.00056 0.00056 1.90440 A20 1.20500 -0.00004 0.00000 -0.00053 -0.00053 1.20447 A21 1.48941 -0.00004 0.00000 -0.00006 -0.00006 1.48935 A22 1.72774 0.00003 0.00000 -0.00051 -0.00051 1.72723 A23 2.04307 -0.00004 0.00000 -0.00090 -0.00091 2.04217 A24 1.30142 0.00002 0.00000 0.00072 0.00072 1.30214 A25 2.09544 -0.00002 0.00000 -0.00047 -0.00047 2.09498 A26 2.09340 0.00001 0.00000 0.00045 0.00045 2.09385 A27 2.00939 0.00001 0.00000 0.00052 0.00052 2.00991 A28 1.72485 0.00001 0.00000 0.00091 0.00091 1.72577 A29 2.04177 0.00002 0.00000 -0.00093 -0.00093 2.04084 A30 2.09454 0.00001 0.00000 -0.00002 -0.00002 2.09452 A31 2.09527 0.00000 0.00000 0.00041 0.00041 2.09568 A32 2.01068 -0.00002 0.00000 -0.00069 -0.00069 2.00999 A33 1.10530 0.00002 0.00000 0.00103 0.00103 1.10633 A34 1.10722 -0.00002 0.00000 0.00056 0.00056 1.10778 D1 0.11513 -0.00001 0.00000 -0.00013 -0.00013 0.11500 D2 2.80150 0.00000 0.00000 0.00138 0.00138 2.80288 D3 -1.46816 -0.00001 0.00000 -0.00050 -0.00050 -1.46866 D4 3.01639 -0.00002 0.00000 -0.00046 -0.00046 3.01593 D5 -0.58043 0.00000 0.00000 0.00106 0.00106 -0.57937 D6 1.43310 -0.00002 0.00000 -0.00083 -0.00083 1.43227 D7 0.00036 0.00000 0.00000 0.00022 0.00022 0.00058 D8 -2.90374 0.00000 0.00000 0.00064 0.00064 -2.90309 D9 2.90336 -0.00001 0.00000 -0.00008 -0.00008 2.90328 D10 -0.00074 -0.00001 0.00000 0.00034 0.00034 -0.00040 D11 1.76774 -0.00004 0.00000 -0.00180 -0.00180 1.76594 D12 -1.80540 -0.00003 0.00000 -0.00032 -0.00032 -1.80571 D13 -0.10586 0.00000 0.00000 0.00095 0.00095 -0.10491 D14 -1.92533 -0.00001 0.00000 -0.00147 -0.00147 -1.92680 D15 2.26379 -0.00001 0.00000 -0.00180 -0.00180 2.26199 D16 0.24896 -0.00002 0.00000 -0.00227 -0.00227 0.24669 D17 -2.01344 -0.00001 0.00000 -0.00088 -0.00088 -2.01432 D18 0.26535 -0.00003 0.00000 -0.00248 -0.00248 0.26287 D19 2.19765 0.00000 0.00000 -0.00149 -0.00149 2.19616 D20 -3.01548 0.00000 0.00000 0.00087 0.00087 -3.01460 D21 0.57719 0.00000 0.00000 -0.00004 -0.00004 0.57715 D22 -1.43012 -0.00003 0.00000 -0.00110 -0.00110 -1.43122 D23 -0.11308 0.00000 0.00000 0.00042 0.00042 -0.11265 D24 -2.80360 0.00000 0.00000 -0.00049 -0.00049 -2.80408 D25 1.47228 -0.00003 0.00000 -0.00154 -0.00154 1.47074 D26 -1.76298 0.00002 0.00000 -0.00038 -0.00038 -1.76337 D27 -2.12967 0.00001 0.00000 -0.00017 -0.00017 -2.12984 D28 1.80622 0.00002 0.00000 -0.00127 -0.00127 1.80495 D29 1.43954 0.00001 0.00000 -0.00106 -0.00106 1.43848 D30 0.10363 0.00001 0.00000 0.00075 0.00075 0.10438 D31 -0.26305 -0.00001 0.00000 0.00096 0.00096 -0.26209 D32 1.92786 -0.00002 0.00000 -0.00132 -0.00132 1.92653 D33 -2.26048 -0.00001 0.00000 -0.00115 -0.00115 -2.26164 D34 -0.24404 -0.00001 0.00000 -0.00160 -0.00160 -0.24564 D35 2.01515 0.00001 0.00000 -0.00086 -0.00086 2.01429 D36 -0.26027 -0.00001 0.00000 -0.00153 -0.00153 -0.26180 D37 -0.00034 -0.00003 0.00000 0.00073 0.00073 0.00039 D38 -1.34787 -0.00004 0.00000 -0.00036 -0.00036 -1.34824 D39 2.23962 0.00000 0.00000 0.00056 0.00056 2.24018 D40 -2.24465 0.00000 0.00000 0.00269 0.00269 -2.24196 D41 2.69101 -0.00001 0.00000 0.00160 0.00160 2.69260 D42 -0.00469 0.00003 0.00000 0.00252 0.00252 -0.00217 D43 1.34885 0.00001 0.00000 0.00129 0.00129 1.35014 D44 0.00132 0.00000 0.00000 0.00020 0.00020 0.00151 D45 -2.69438 0.00004 0.00000 0.00112 0.00112 -2.69325 D46 -0.11716 0.00001 0.00000 0.00112 0.00112 -0.11604 D47 1.97543 0.00001 0.00000 -0.00094 -0.00094 1.97449 D48 -1.59736 0.00000 0.00000 0.00040 0.00040 -1.59696 D49 0.11477 0.00000 0.00000 0.00070 0.00070 0.11547 D50 -1.97215 -0.00002 0.00000 -0.00014 -0.00014 -1.97229 D51 1.59491 0.00001 0.00000 0.00060 0.00060 1.59552 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004250 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-5.788061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805197 0.618908 -0.184419 2 6 0 -1.544427 -0.541068 -0.039355 3 1 0 -1.318587 1.577185 -0.119167 4 1 0 -2.628445 -0.490434 0.028619 5 1 0 -1.160901 -1.489648 -0.397454 6 6 0 0.600969 0.620007 -0.127753 7 6 0 1.328012 -0.538674 0.075681 8 1 0 1.106108 1.579040 -0.021847 9 1 0 2.402774 -0.486850 0.231952 10 1 0 0.975064 -1.487945 -0.310861 11 6 0 -0.883014 -1.285609 2.000992 12 6 0 0.501719 -1.284983 2.058644 13 1 0 -1.447153 -0.503954 2.497269 14 1 0 -1.419458 -2.218246 1.851178 15 1 0 1.050283 -2.216575 1.952639 16 1 0 1.022670 -0.502064 2.598169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383131 0.000000 3 H 1.089092 2.131753 0.000000 4 H 2.144822 1.087327 2.452064 0.000000 5 H 2.148935 1.084034 3.083468 1.825829 0.000000 6 C 1.407308 2.441032 2.144985 3.418574 2.761806 7 C 2.440948 2.874743 3.394011 3.957031 2.706086 8 H 2.145080 3.394187 2.426648 4.269914 3.833701 9 H 3.418646 3.956885 4.269900 5.035327 3.755201 10 H 2.761186 2.705203 3.833093 3.754404 2.137720 11 C 2.899873 2.270424 3.588926 2.751198 2.423097 12 C 3.219342 3.023529 4.030928 3.814478 2.972980 13 H 2.977310 2.538760 3.345655 2.736762 3.071311 14 H 3.545478 2.530347 4.277584 2.787239 2.377824 15 H 4.006219 3.675308 4.929152 4.496049 3.307672 16 H 3.512900 3.680767 4.145923 4.464680 3.836282 6 7 8 9 10 6 C 0.000000 7 C 1.382938 0.000000 8 H 1.089095 2.131541 0.000000 9 H 2.144998 1.087299 2.452276 0.000000 10 H 2.148706 1.084022 3.083359 1.826251 0.000000 11 C 3.219493 3.025453 4.031712 3.816270 2.972887 12 C 2.901581 2.274176 3.591150 2.754601 2.424831 13 H 3.514091 3.683318 4.147765 4.466977 3.836791 14 H 4.006741 3.677219 4.930120 4.497675 3.307792 15 H 3.546282 2.532875 4.278833 2.789614 2.379075 16 H 2.977839 2.541164 3.347004 2.739324 3.071918 11 12 13 14 15 11 C 0.000000 12 C 1.385933 0.000000 13 H 1.084217 2.144878 0.000000 14 H 1.086291 2.145913 1.832210 0.000000 15 H 2.146316 1.086289 3.076829 2.471825 0.000000 16 H 2.145272 1.084176 2.471884 3.076892 1.832217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320827 0.707402 -0.289423 2 6 0 -0.441777 1.438111 0.489285 3 1 0 -1.867048 1.218885 -1.080719 4 1 0 -0.385445 2.518300 0.378388 5 1 0 -0.122096 1.068913 1.457080 6 6 0 -1.325519 -0.699898 -0.289532 7 6 0 -0.452006 -1.436614 0.489406 8 1 0 -1.875413 -1.207749 -1.080626 9 1 0 -0.401560 -2.517002 0.377890 10 1 0 -0.128847 -1.068796 1.456558 11 6 0 1.578312 0.688977 -0.226861 12 6 0 1.575404 -0.696953 -0.227802 13 1 0 1.477649 1.232476 -1.159600 14 1 0 2.078668 1.230019 0.571228 15 1 0 2.072079 -1.241796 0.569997 16 1 0 1.470486 -1.239398 -1.160638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404968 3.4573891 2.2548032 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9715608715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000140 -0.000008 -0.001744 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896117 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0103 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 0.000041304 -0.000037101 0.000032582 2 6 0.000008067 0.000020698 -0.000062031 3 1 -0.000005878 -0.000005186 -0.000017395 4 1 0.000006597 0.000017123 -0.000000530 5 1 0.000026039 0.000025578 -0.000043290 6 6 -0.000039275 -0.000001044 0.000014919 7 6 -0.000051598 -0.000061030 0.000073265 8 1 -0.000008327 0.000005996 -0.000001909 9 1 -0.000002684 0.000016485 -0.000054227 10 1 0.000027554 0.000012669 -0.000029935 11 6 0.000025830 -0.000003171 0.000122401 12 6 0.000018676 -0.000004494 -0.000040604 13 1 -0.000006616 -0.000006025 -0.000016266 14 1 -0.000009736 0.000004567 0.000010561 15 1 -0.000017943 0.000002955 0.000007718 16 1 -0.000012011 0.000011980 0.000004739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122401 RMS 0.000032277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071018 RMS 0.000015469 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02682 0.00166 0.00656 0.00938 0.01050 Eigenvalues --- 0.01102 0.01445 0.01528 0.01760 0.01919 Eigenvalues --- 0.01955 0.02255 0.02469 0.02628 0.02955 Eigenvalues --- 0.04198 0.05046 0.05766 0.06180 0.06500 Eigenvalues --- 0.07377 0.07646 0.08022 0.09154 0.11240 Eigenvalues --- 0.12491 0.12663 0.16555 0.24659 0.25271 Eigenvalues --- 0.28699 0.30950 0.31655 0.32241 0.32385 Eigenvalues --- 0.33105 0.33588 0.33949 0.33985 0.55833 Eigenvalues --- 0.58170 0.61981 Eigenvectors required to have negative eigenvalues: D45 R6 D5 D39 D41 1 0.25735 -0.24544 -0.24346 0.23390 -0.21740 R13 A29 D40 A10 D2 1 -0.21589 0.20549 -0.20164 -0.19918 -0.19490 RFO step: Lambda0=3.443564359D-08 Lambda=-1.16185707D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222264 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00006 0.00000 -0.00018 -0.00018 2.61356 R2 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.65943 -0.00007 0.00000 -0.00085 -0.00085 2.65858 R4 2.05475 -0.00001 0.00000 -0.00010 -0.00010 2.05465 R5 2.04853 -0.00001 0.00000 0.00002 0.00003 2.04855 R6 4.79756 0.00003 0.00000 0.00239 0.00240 4.79996 R7 4.57899 0.00005 0.00000 0.00682 0.00682 4.58581 R8 2.61337 0.00000 0.00000 0.00009 0.00009 2.61346 R9 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R10 2.05470 -0.00001 0.00000 -0.00002 -0.00002 2.05468 R11 2.04850 -0.00002 0.00000 -0.00004 -0.00004 2.04847 R12 4.80210 0.00000 0.00000 -0.00532 -0.00532 4.79679 R13 4.58227 0.00001 0.00000 -0.00244 -0.00244 4.57982 R14 4.49580 0.00000 0.00000 -0.00234 -0.00234 4.49346 R15 2.61903 -0.00002 0.00000 0.00027 0.00027 2.61931 R16 2.04887 -0.00002 0.00000 -0.00024 -0.00024 2.04863 R17 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R18 2.05279 -0.00001 0.00000 -0.00011 -0.00011 2.05268 R19 2.04880 0.00000 0.00000 0.00017 0.00017 2.04896 A1 2.07111 0.00000 0.00000 0.00014 0.00014 2.07125 A2 2.12994 -0.00001 0.00000 -0.00051 -0.00051 2.12943 A3 2.05772 0.00001 0.00000 0.00042 0.00042 2.05814 A4 2.09478 -0.00001 0.00000 0.00006 0.00006 2.09485 A5 2.10613 0.00000 0.00000 -0.00145 -0.00145 2.10468 A6 1.64291 0.00000 0.00000 -0.00291 -0.00291 1.64000 A7 1.99777 0.00002 0.00000 0.00080 0.00080 1.99857 A8 1.54585 0.00000 0.00000 0.00130 0.00130 1.54715 A9 1.90636 0.00000 0.00000 0.00327 0.00327 1.90963 A10 1.20243 0.00000 0.00000 -0.00244 -0.00244 1.19999 A11 2.13006 0.00000 0.00000 -0.00003 -0.00003 2.13003 A12 2.05787 -0.00001 0.00000 0.00012 0.00012 2.05799 A13 2.07104 0.00001 0.00000 0.00004 0.00004 2.07108 A14 2.09540 -0.00002 0.00000 -0.00117 -0.00117 2.09423 A15 2.10606 0.00001 0.00000 0.00088 0.00088 2.10694 A16 1.64164 -0.00001 0.00000 0.00151 0.00151 1.64314 A17 1.99855 0.00000 0.00000 -0.00050 -0.00050 1.99805 A18 1.54621 0.00001 0.00000 -0.00006 -0.00006 1.54615 A19 1.90440 0.00002 0.00000 0.00007 0.00006 1.90447 A20 1.20447 -0.00001 0.00000 -0.00022 -0.00022 1.20425 A21 1.48935 -0.00001 0.00000 0.00155 0.00155 1.49090 A22 1.72723 -0.00003 0.00000 -0.00341 -0.00341 1.72382 A23 2.04217 -0.00001 0.00000 0.00083 0.00083 2.04300 A24 1.30214 0.00002 0.00000 0.00204 0.00204 1.30418 A25 2.09498 0.00003 0.00000 0.00080 0.00080 2.09578 A26 2.09385 0.00000 0.00000 0.00008 0.00008 2.09393 A27 2.00991 -0.00002 0.00000 -0.00049 -0.00049 2.00942 A28 1.72577 0.00000 0.00000 0.00249 0.00249 1.72826 A29 2.04084 0.00001 0.00000 -0.00189 -0.00190 2.03895 A30 2.09452 0.00000 0.00000 -0.00072 -0.00072 2.09380 A31 2.09568 -0.00001 0.00000 0.00034 0.00034 2.09603 A32 2.00999 0.00001 0.00000 -0.00007 -0.00007 2.00992 A33 1.10633 0.00001 0.00000 -0.00050 -0.00051 1.10582 A34 1.10778 -0.00001 0.00000 0.00106 0.00106 1.10885 D1 0.11500 -0.00001 0.00000 0.00028 0.00028 0.11528 D2 2.80288 0.00000 0.00000 -0.00101 -0.00101 2.80188 D3 -1.46866 -0.00001 0.00000 0.00045 0.00045 -1.46821 D4 3.01593 0.00001 0.00000 0.00061 0.00061 3.01654 D5 -0.57937 0.00001 0.00000 -0.00068 -0.00068 -0.58005 D6 1.43227 0.00001 0.00000 0.00078 0.00078 1.43305 D7 0.00058 0.00000 0.00000 -0.00024 -0.00024 0.00035 D8 -2.90309 -0.00002 0.00000 -0.00087 -0.00087 -2.90396 D9 2.90328 0.00001 0.00000 0.00005 0.00005 2.90333 D10 -0.00040 0.00000 0.00000 -0.00057 -0.00057 -0.00097 D11 1.76594 0.00000 0.00000 0.00012 0.00012 1.76606 D12 -1.80571 0.00000 0.00000 -0.00124 -0.00124 -1.80696 D13 -0.10491 0.00000 0.00000 0.00227 0.00227 -0.10263 D14 -1.92680 0.00000 0.00000 -0.00329 -0.00329 -1.93009 D15 2.26199 0.00001 0.00000 -0.00340 -0.00340 2.25859 D16 0.24669 0.00000 0.00000 -0.00520 -0.00521 0.24148 D17 -2.01432 -0.00001 0.00000 -0.00466 -0.00466 -2.01898 D18 0.26287 -0.00001 0.00000 -0.00583 -0.00583 0.25704 D19 2.19616 -0.00001 0.00000 -0.00557 -0.00557 2.19059 D20 -3.01460 -0.00003 0.00000 -0.00194 -0.00193 -3.01654 D21 0.57715 0.00000 0.00000 0.00020 0.00020 0.57735 D22 -1.43122 -0.00002 0.00000 -0.00123 -0.00123 -1.43244 D23 -0.11265 -0.00002 0.00000 -0.00129 -0.00129 -0.11394 D24 -2.80408 0.00001 0.00000 0.00085 0.00085 -2.80324 D25 1.47074 -0.00001 0.00000 -0.00058 -0.00058 1.47015 D26 -1.76337 -0.00001 0.00000 -0.00038 -0.00038 -1.76374 D27 -2.12984 0.00000 0.00000 0.00083 0.00084 -2.12900 D28 1.80495 0.00002 0.00000 0.00184 0.00184 1.80679 D29 1.43848 0.00002 0.00000 0.00305 0.00305 1.44153 D30 0.10438 0.00000 0.00000 0.00208 0.00208 0.10646 D31 -0.26209 0.00001 0.00000 0.00329 0.00330 -0.25879 D32 1.92653 0.00001 0.00000 -0.00297 -0.00297 1.92357 D33 -2.26164 -0.00001 0.00000 -0.00412 -0.00412 -2.26576 D34 -0.24564 0.00000 0.00000 -0.00467 -0.00467 -0.25031 D35 2.01429 -0.00001 0.00000 -0.00351 -0.00351 2.01078 D36 -0.26180 0.00000 0.00000 -0.00474 -0.00474 -0.26654 D37 0.00039 -0.00001 0.00000 0.00177 0.00176 0.00215 D38 -1.34824 -0.00001 0.00000 0.00047 0.00048 -1.34776 D39 2.24018 -0.00001 0.00000 0.00162 0.00162 2.24180 D40 -2.24196 0.00001 0.00000 0.00307 0.00307 -2.23888 D41 2.69260 0.00001 0.00000 0.00178 0.00179 2.69439 D42 -0.00217 0.00001 0.00000 0.00293 0.00293 0.00076 D43 1.35014 0.00000 0.00000 0.00223 0.00223 1.35237 D44 0.00151 0.00000 0.00000 0.00094 0.00094 0.00245 D45 -2.69325 0.00000 0.00000 0.00208 0.00208 -2.69117 D46 -0.11604 0.00000 0.00000 0.00266 0.00266 -0.11338 D47 1.97449 -0.00002 0.00000 -0.00084 -0.00084 1.97365 D48 -1.59696 -0.00001 0.00000 0.00009 0.00009 -1.59687 D49 0.11547 0.00000 0.00000 0.00211 0.00211 0.11757 D50 -1.97229 0.00000 0.00000 -0.00007 -0.00007 -1.97235 D51 1.59552 0.00001 0.00000 0.00119 0.00119 1.59671 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007520 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-5.635806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805642 0.618379 -0.183987 2 6 0 -1.543663 -0.542418 -0.040232 3 1 0 -1.319997 1.576127 -0.118529 4 1 0 -2.627754 -0.493105 0.026702 5 1 0 -1.157923 -1.489486 -0.399989 6 6 0 0.600044 0.620211 -0.126566 7 6 0 1.327597 -0.538256 0.076582 8 1 0 1.104742 1.579452 -0.020408 9 1 0 2.402456 -0.484854 0.231572 10 1 0 0.976222 -1.487861 -0.310518 11 6 0 -0.883182 -1.283591 2.002308 12 6 0 0.501793 -1.286139 2.057553 13 1 0 -1.445269 -0.499975 2.497535 14 1 0 -1.422144 -2.215124 1.854670 15 1 0 1.047318 -2.219371 1.950884 16 1 0 1.025821 -0.504899 2.596708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383036 0.000000 3 H 1.089094 2.131757 0.000000 4 H 2.144732 1.087274 2.452150 0.000000 5 H 2.147988 1.084048 3.082770 1.826265 0.000000 6 C 1.406860 2.440213 2.144853 3.417842 2.759716 7 C 2.440575 2.873638 3.393882 3.955923 2.703658 8 H 2.144759 3.393637 2.426726 4.269571 3.831725 9 H 3.417852 3.955888 4.269294 5.034388 3.752926 10 H 2.761756 2.704947 3.833732 3.753918 2.136020 11 C 2.898860 2.271023 3.587025 2.751622 2.426707 12 C 3.218862 3.022865 4.030733 3.814095 2.972460 13 H 2.974961 2.540028 3.342107 2.739221 3.075280 14 H 3.544705 2.530487 4.275223 2.785733 2.383243 15 H 4.005491 3.672859 4.928737 4.493175 3.304909 16 H 3.514011 3.681998 4.148016 4.466954 3.836449 6 7 8 9 10 6 C 0.000000 7 C 1.382985 0.000000 8 H 1.089097 2.131609 0.000000 9 H 2.144323 1.087289 2.451309 0.000000 10 H 2.149260 1.084002 3.083681 1.825933 0.000000 11 C 3.218156 3.025143 4.029918 3.816923 2.974605 12 C 2.900724 2.272780 3.590693 2.754775 2.423538 13 H 3.510559 3.681204 4.143260 4.465401 3.837277 14 H 4.006703 3.678935 4.929491 4.500650 3.311965 15 H 3.546700 2.533321 4.280227 2.793024 2.377835 16 H 2.977143 2.538350 3.346647 2.736676 3.069306 11 12 13 14 15 11 C 0.000000 12 C 1.386078 0.000000 13 H 1.084088 2.145387 0.000000 14 H 1.086293 2.146092 1.831815 0.000000 15 H 2.145963 1.086231 3.077034 2.471339 0.000000 16 H 2.145685 1.084264 2.473084 3.077016 1.832203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321013 0.706334 -0.289459 2 6 0 -0.443344 1.436861 0.490807 3 1 0 -1.867117 1.218137 -1.080631 4 1 0 -0.388055 2.517213 0.381497 5 1 0 -0.125736 1.065939 1.458640 6 6 0 -1.324135 -0.700523 -0.290498 7 6 0 -0.450352 -1.436767 0.488665 8 1 0 -1.873318 -1.208580 -1.081957 9 1 0 -0.400777 -2.517156 0.376866 10 1 0 -0.127975 -1.070079 1.456484 11 6 0 1.577174 0.690576 -0.228994 12 6 0 1.575864 -0.695498 -0.225823 13 1 0 1.473957 1.231882 -1.162579 14 1 0 2.077904 1.234631 0.566811 15 1 0 2.073623 -1.236695 0.573702 16 1 0 1.472327 -1.241195 -1.157018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414715 3.4585553 2.2560368 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9994630633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000059 -0.000497 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543895494 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0103 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 -0.000157429 0.000122449 0.000030258 2 6 -0.000019791 -0.000035846 0.000008732 3 1 0.000006268 0.000007752 -0.000007569 4 1 -0.000019666 -0.000021478 -0.000006765 5 1 -0.000063442 -0.000077092 0.000091668 6 6 0.000121917 0.000060407 -0.000085428 7 6 0.000082043 -0.000069479 0.000075119 8 1 0.000012002 -0.000009737 0.000000513 9 1 0.000019299 -0.000040305 0.000036944 10 1 -0.000025626 0.000049403 -0.000082646 11 6 0.000027806 -0.000096157 -0.000170211 12 6 0.000044267 0.000116521 0.000043623 13 1 0.000004778 0.000088719 0.000042593 14 1 0.000018749 -0.000014922 -0.000014136 15 1 0.000031345 -0.000027383 0.000017855 16 1 -0.000082518 -0.000052852 0.000019452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170211 RMS 0.000064121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202881 RMS 0.000036165 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 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02761 0.00185 0.00698 0.00956 0.01109 Eigenvalues --- 0.01133 0.01485 0.01513 0.01730 0.01861 Eigenvalues --- 0.01947 0.02251 0.02456 0.02630 0.02956 Eigenvalues --- 0.04185 0.05021 0.05831 0.06197 0.06522 Eigenvalues --- 0.07367 0.07637 0.08037 0.09162 0.11244 Eigenvalues --- 0.12494 0.12666 0.16559 0.24670 0.25263 Eigenvalues --- 0.28701 0.30988 0.31672 0.32253 0.32401 Eigenvalues --- 0.33133 0.33590 0.33948 0.33987 0.55869 Eigenvalues --- 0.58179 0.62024 Eigenvectors required to have negative eigenvalues: D45 D5 R6 R13 D39 1 -0.25645 0.24429 0.23563 0.23396 -0.23021 A10 D41 A9 D21 D2 1 0.20542 0.20393 -0.20172 -0.19099 0.19027 RFO step: Lambda0=1.085198672D-07 Lambda=-2.07490915D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126628 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00013 0.00000 0.00013 0.00013 2.61369 R2 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.65858 0.00020 0.00000 0.00074 0.00074 2.65932 R4 2.05465 0.00002 0.00000 0.00007 0.00007 2.05472 R5 2.04855 0.00004 0.00000 -0.00002 -0.00002 2.04854 R6 4.79996 -0.00002 0.00000 -0.00036 -0.00036 4.79960 R7 4.58581 -0.00007 0.00000 -0.00381 -0.00381 4.58200 R8 2.61346 0.00010 0.00000 0.00007 0.00007 2.61354 R9 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05808 R10 2.05468 0.00002 0.00000 0.00001 0.00001 2.05469 R11 2.04847 -0.00002 0.00000 -0.00006 -0.00006 2.04840 R12 4.79679 0.00000 0.00000 0.00250 0.00250 4.79929 R13 4.57982 0.00001 0.00000 0.00291 0.00291 4.58274 R14 4.49346 0.00002 0.00000 0.00358 0.00358 4.49704 R15 2.61931 0.00000 0.00000 -0.00026 -0.00026 2.61905 R16 2.04863 0.00010 0.00000 0.00022 0.00022 2.04885 R17 2.05280 0.00001 0.00000 -0.00002 -0.00002 2.05278 R18 2.05268 0.00003 0.00000 0.00016 0.00016 2.05284 R19 2.04896 -0.00006 0.00000 -0.00020 -0.00020 2.04876 A1 2.07125 0.00002 0.00000 -0.00013 -0.00013 2.07112 A2 2.12943 -0.00002 0.00000 0.00044 0.00044 2.12987 A3 2.05814 0.00000 0.00000 -0.00023 -0.00023 2.05791 A4 2.09485 0.00000 0.00000 -0.00001 -0.00001 2.09484 A5 2.10468 0.00004 0.00000 0.00125 0.00125 2.10593 A6 1.64000 -0.00003 0.00000 0.00101 0.00101 1.64102 A7 1.99857 -0.00003 0.00000 -0.00052 -0.00052 1.99805 A8 1.54715 0.00002 0.00000 -0.00010 -0.00010 1.54705 A9 1.90963 -0.00001 0.00000 -0.00272 -0.00272 1.90690 A10 1.19999 0.00002 0.00000 0.00227 0.00227 1.20226 A11 2.13003 0.00001 0.00000 -0.00023 -0.00023 2.12980 A12 2.05799 0.00000 0.00000 -0.00007 -0.00007 2.05792 A13 2.07108 -0.00002 0.00000 0.00010 0.00010 2.07118 A14 2.09423 0.00003 0.00000 0.00073 0.00073 2.09496 A15 2.10694 -0.00002 0.00000 -0.00134 -0.00134 2.10560 A16 1.64314 0.00000 0.00000 -0.00044 -0.00043 1.64271 A17 1.99805 -0.00001 0.00000 0.00039 0.00039 1.99843 A18 1.54615 0.00001 0.00000 -0.00036 -0.00036 1.54579 A19 1.90447 0.00001 0.00000 0.00153 0.00153 1.90599 A20 1.20425 -0.00001 0.00000 -0.00124 -0.00124 1.20301 A21 1.49090 -0.00002 0.00000 -0.00241 -0.00241 1.48849 A22 1.72382 0.00008 0.00000 0.00193 0.00193 1.72574 A23 2.04300 -0.00001 0.00000 -0.00086 -0.00086 2.04214 A24 1.30418 -0.00004 0.00000 -0.00132 -0.00132 1.30286 A25 2.09578 -0.00006 0.00000 -0.00067 -0.00067 2.09511 A26 2.09393 0.00001 0.00000 0.00020 0.00020 2.09413 A27 2.00942 0.00004 0.00000 0.00056 0.00056 2.00998 A28 1.72826 0.00000 0.00000 -0.00147 -0.00147 1.72679 A29 2.03895 0.00002 0.00000 0.00148 0.00148 2.04043 A30 2.09380 0.00000 0.00000 0.00041 0.00041 2.09421 A31 2.09603 0.00000 0.00000 -0.00055 -0.00055 2.09548 A32 2.00992 -0.00001 0.00000 0.00010 0.00010 2.01002 A33 1.10582 0.00000 0.00000 0.00075 0.00075 1.10657 A34 1.10885 -0.00001 0.00000 -0.00107 -0.00107 1.10778 D1 0.11528 -0.00001 0.00000 -0.00070 -0.00070 0.11457 D2 2.80188 0.00001 0.00000 0.00100 0.00100 2.80288 D3 -1.46821 -0.00002 0.00000 -0.00117 -0.00117 -1.46938 D4 3.01654 -0.00002 0.00000 -0.00038 -0.00038 3.01616 D5 -0.58005 -0.00001 0.00000 0.00133 0.00133 -0.57872 D6 1.43305 -0.00003 0.00000 -0.00084 -0.00084 1.43221 D7 0.00035 -0.00001 0.00000 -0.00010 -0.00010 0.00024 D8 -2.90396 0.00003 0.00000 0.00084 0.00085 -2.90311 D9 2.90333 -0.00002 0.00000 0.00023 0.00023 2.90356 D10 -0.00097 0.00001 0.00000 0.00118 0.00118 0.00020 D11 1.76606 -0.00003 0.00000 -0.00108 -0.00109 1.76497 D12 -1.80696 -0.00002 0.00000 0.00063 0.00063 -1.80633 D13 -0.10263 -0.00001 0.00000 -0.00109 -0.00109 -0.10372 D14 -1.93009 -0.00002 0.00000 0.00152 0.00152 -1.92857 D15 2.25859 -0.00002 0.00000 0.00152 0.00152 2.26011 D16 0.24148 0.00001 0.00000 0.00250 0.00250 0.24398 D17 -2.01898 0.00003 0.00000 0.00275 0.00275 -2.01624 D18 0.25704 0.00001 0.00000 0.00288 0.00288 0.25992 D19 2.19059 0.00004 0.00000 0.00301 0.00301 2.19360 D20 -3.01654 0.00004 0.00000 0.00104 0.00104 -3.01550 D21 0.57735 0.00004 0.00000 0.00151 0.00151 0.57887 D22 -1.43244 0.00005 0.00000 0.00044 0.00044 -1.43200 D23 -0.11394 0.00001 0.00000 0.00006 0.00006 -0.11388 D24 -2.80324 0.00002 0.00000 0.00053 0.00053 -2.80270 D25 1.47015 0.00002 0.00000 -0.00054 -0.00054 1.46961 D26 -1.76374 0.00000 0.00000 -0.00122 -0.00122 -1.76497 D27 -2.12900 -0.00001 0.00000 -0.00196 -0.00196 -2.13096 D28 1.80679 -0.00001 0.00000 -0.00089 -0.00089 1.80589 D29 1.44153 -0.00002 0.00000 -0.00163 -0.00163 1.43990 D30 0.10646 -0.00001 0.00000 -0.00140 -0.00140 0.10506 D31 -0.25879 -0.00002 0.00000 -0.00214 -0.00214 -0.26093 D32 1.92357 0.00000 0.00000 0.00196 0.00196 1.92553 D33 -2.26576 0.00003 0.00000 0.00266 0.00266 -2.26310 D34 -0.25031 0.00002 0.00000 0.00316 0.00316 -0.24715 D35 2.01078 0.00003 0.00000 0.00241 0.00241 2.01319 D36 -0.26654 0.00002 0.00000 0.00336 0.00336 -0.26318 D37 0.00215 0.00001 0.00000 -0.00054 -0.00054 0.00162 D38 -1.34776 0.00001 0.00000 -0.00027 -0.00027 -1.34803 D39 2.24180 0.00004 0.00000 -0.00020 -0.00020 2.24160 D40 -2.23888 -0.00001 0.00000 -0.00061 -0.00061 -2.23950 D41 2.69439 -0.00001 0.00000 -0.00035 -0.00034 2.69404 D42 0.00076 0.00001 0.00000 -0.00028 -0.00028 0.00049 D43 1.35237 0.00001 0.00000 -0.00099 -0.00099 1.35138 D44 0.00245 0.00001 0.00000 -0.00072 -0.00072 0.00173 D45 -2.69117 0.00003 0.00000 -0.00065 -0.00065 -2.69182 D46 -0.11338 -0.00001 0.00000 -0.00131 -0.00131 -0.11469 D47 1.97365 0.00005 0.00000 0.00009 0.00009 1.97374 D48 -1.59687 0.00003 0.00000 0.00038 0.00038 -1.59649 D49 0.11757 -0.00001 0.00000 -0.00151 -0.00151 0.11606 D50 -1.97235 -0.00003 0.00000 -0.00026 -0.00025 -1.97261 D51 1.59671 0.00000 0.00000 -0.00028 -0.00028 1.59643 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003803 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-9.831792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805531 0.618660 -0.184430 2 6 0 -1.544381 -0.541638 -0.040264 3 1 0 -1.319401 1.576708 -0.119587 4 1 0 -2.628453 -0.491520 0.027013 5 1 0 -1.159890 -1.489908 -0.398160 6 6 0 0.600553 0.620157 -0.127086 7 6 0 1.327569 -0.538604 0.076577 8 1 0 1.105400 1.579264 -0.020502 9 1 0 2.402349 -0.486365 0.232547 10 1 0 0.975262 -1.487295 -0.311821 11 6 0 -0.882674 -1.284771 2.001882 12 6 0 0.502128 -1.285578 2.058087 13 1 0 -1.445543 -0.501701 2.497337 14 1 0 -1.420517 -2.216762 1.853121 15 1 0 1.049330 -2.217964 1.951750 16 1 0 1.024217 -0.503593 2.597824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383104 0.000000 3 H 1.089092 2.131736 0.000000 4 H 2.144820 1.087313 2.452076 0.000000 5 H 2.148793 1.084039 3.083371 1.825987 0.000000 6 C 1.407254 2.440912 2.145057 3.418487 2.761343 7 C 2.440798 2.874327 3.394034 3.956612 2.705144 8 H 2.145061 3.394106 2.426825 4.269902 3.833273 9 H 3.418397 3.956534 4.269858 5.035002 3.754256 10 H 2.760887 2.704924 3.832825 3.754083 2.136898 11 C 2.899821 2.271665 3.588791 2.752653 2.424692 12 C 3.219468 3.024024 4.031490 3.815276 2.972743 13 H 2.976020 2.539839 3.344247 2.738957 3.072793 14 H 3.545341 2.531065 4.276940 2.787516 2.380023 15 H 4.006271 3.674986 4.929590 4.495699 3.306477 16 H 3.514024 3.682208 4.147833 4.466679 3.836543 6 7 8 9 10 6 C 0.000000 7 C 1.383024 0.000000 8 H 1.089090 2.131701 0.000000 9 H 2.144806 1.087294 2.452129 0.000000 10 H 2.148462 1.083969 3.083114 1.826137 0.000000 11 C 3.218885 3.024688 4.030530 3.815675 2.974250 12 C 2.901119 2.272818 3.590514 2.753575 2.425079 13 H 3.511790 3.681248 4.144543 4.464950 3.837064 14 H 4.006751 3.677540 4.929557 4.498315 3.310416 15 H 3.546532 2.532576 4.279237 2.790117 2.379730 16 H 2.977825 2.539672 3.346717 2.737532 3.071824 11 12 13 14 15 11 C 0.000000 12 C 1.385942 0.000000 13 H 1.084203 2.144954 0.000000 14 H 1.086284 2.146084 1.832233 0.000000 15 H 2.146160 1.086315 3.076949 2.471815 0.000000 16 H 2.145139 1.084157 2.471804 3.076728 1.832243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322395 0.704532 -0.289508 2 6 0 -0.445626 1.437155 0.489925 3 1 0 -1.869886 1.215026 -1.080566 4 1 0 -0.392012 2.517526 0.379591 5 1 0 -0.125251 1.067985 1.457506 6 6 0 -1.323529 -0.702721 -0.289991 7 6 0 -0.448146 -1.437171 0.489139 8 1 0 -1.871676 -1.211798 -1.081504 9 1 0 -0.395661 -2.517474 0.377785 10 1 0 -0.127757 -1.068912 1.456984 11 6 0 1.576748 0.692189 -0.228052 12 6 0 1.576884 -0.693752 -0.226602 13 1 0 1.473329 1.233972 -1.161472 14 1 0 2.076199 1.235963 0.568736 15 1 0 2.075049 -1.235850 0.572174 16 1 0 1.474050 -1.237831 -1.158696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407035 3.4575676 2.2551889 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9772461278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000018 -0.000655 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896442 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0103 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 0.000033800 -0.000015048 -0.000005253 2 6 0.000017911 0.000023290 -0.000004983 3 1 0.000000940 -0.000000837 -0.000005013 4 1 0.000002169 0.000007179 0.000001002 5 1 0.000003024 0.000004182 -0.000001280 6 6 -0.000052935 0.000008798 0.000033694 7 6 -0.000009281 0.000020845 -0.000000730 8 1 -0.000003929 0.000004996 -0.000001893 9 1 0.000005936 -0.000006347 -0.000018497 10 1 0.000009885 -0.000053598 0.000004201 11 6 -0.000026228 -0.000006239 0.000018184 12 6 0.000037557 -0.000010422 -0.000048672 13 1 -0.000008247 -0.000012705 0.000003001 14 1 -0.000003094 0.000004196 -0.000004326 15 1 -0.000011860 0.000016177 0.000019510 16 1 0.000004352 0.000015535 0.000011058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053598 RMS 0.000018696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048034 RMS 0.000009446 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02660 0.00263 0.00687 0.00970 0.01135 Eigenvalues --- 0.01268 0.01531 0.01572 0.01735 0.01875 Eigenvalues --- 0.01960 0.02265 0.02469 0.02628 0.02983 Eigenvalues --- 0.04221 0.04998 0.05982 0.06209 0.06524 Eigenvalues --- 0.07380 0.07655 0.08025 0.09166 0.11246 Eigenvalues --- 0.12494 0.12671 0.16564 0.24666 0.25279 Eigenvalues --- 0.28737 0.31205 0.31725 0.32275 0.32409 Eigenvalues --- 0.33306 0.33655 0.33948 0.33996 0.55965 Eigenvalues --- 0.58193 0.62003 Eigenvectors required to have negative eigenvalues: D45 D5 D39 R6 R13 1 -0.26372 0.24541 -0.23885 0.23519 0.21900 A10 D41 A9 D2 D21 1 0.20785 0.20635 -0.20374 0.19647 -0.19215 RFO step: Lambda0=4.212148338D-11 Lambda=-2.06095148D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076527 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 -0.00002 0.00000 -0.00007 -0.00007 2.61362 R2 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05808 R3 2.65932 -0.00005 0.00000 -0.00026 -0.00026 2.65907 R4 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R5 2.04854 0.00001 0.00000 -0.00003 -0.00003 2.04851 R6 4.79960 0.00000 0.00000 -0.00100 -0.00100 4.79860 R7 4.58200 0.00000 0.00000 -0.00083 -0.00083 4.58117 R8 2.61354 0.00002 0.00000 0.00005 0.00005 2.61358 R9 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R10 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R11 2.04840 0.00003 0.00000 0.00021 0.00021 2.04862 R12 4.79929 0.00000 0.00000 0.00192 0.00192 4.80120 R13 4.58274 0.00000 0.00000 0.00037 0.00037 4.58311 R14 4.49704 -0.00001 0.00000 0.00102 0.00102 4.49806 R15 2.61905 0.00003 0.00000 0.00014 0.00014 2.61919 R16 2.04885 0.00000 0.00000 -0.00006 -0.00006 2.04878 R17 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R18 2.05284 -0.00002 0.00000 -0.00014 -0.00014 2.05270 R19 2.04876 0.00001 0.00000 0.00007 0.00007 2.04883 A1 2.07112 0.00000 0.00000 0.00007 0.00007 2.07119 A2 2.12987 0.00000 0.00000 -0.00018 -0.00018 2.12968 A3 2.05791 0.00000 0.00000 0.00010 0.00010 2.05801 A4 2.09484 -0.00001 0.00000 -0.00002 -0.00002 2.09482 A5 2.10593 0.00000 0.00000 -0.00022 -0.00022 2.10571 A6 1.64102 0.00001 0.00000 0.00104 0.00104 1.64206 A7 1.99805 0.00001 0.00000 0.00009 0.00009 1.99815 A8 1.54705 0.00000 0.00000 -0.00065 -0.00065 1.54640 A9 1.90690 0.00000 0.00000 -0.00010 -0.00010 1.90680 A10 1.20226 0.00000 0.00000 -0.00003 -0.00003 1.20223 A11 2.12980 0.00001 0.00000 0.00009 0.00009 2.12989 A12 2.05792 -0.00001 0.00000 0.00000 0.00000 2.05792 A13 2.07118 0.00000 0.00000 -0.00006 -0.00006 2.07112 A14 2.09496 0.00000 0.00000 -0.00008 -0.00008 2.09488 A15 2.10560 0.00001 0.00000 0.00060 0.00060 2.10619 A16 1.64271 -0.00001 0.00000 -0.00085 -0.00085 1.64186 A17 1.99843 -0.00001 0.00000 -0.00032 -0.00032 1.99811 A18 1.54579 0.00001 0.00000 0.00054 0.00054 1.54633 A19 1.90599 0.00000 0.00000 -0.00013 -0.00013 1.90586 A20 1.20301 -0.00001 0.00000 0.00002 0.00002 1.20303 A21 1.48849 -0.00001 0.00000 -0.00034 -0.00034 1.48814 A22 1.72574 -0.00001 0.00000 0.00053 0.00053 1.72627 A23 2.04214 0.00000 0.00000 -0.00020 -0.00020 2.04194 A24 1.30286 0.00001 0.00000 -0.00017 -0.00017 1.30269 A25 2.09511 0.00000 0.00000 0.00008 0.00008 2.09519 A26 2.09413 0.00001 0.00000 -0.00005 -0.00005 2.09408 A27 2.00998 -0.00001 0.00000 -0.00015 -0.00015 2.00983 A28 1.72679 0.00000 0.00000 -0.00058 -0.00058 1.72621 A29 2.04043 0.00001 0.00000 0.00092 0.00092 2.04135 A30 2.09421 0.00001 0.00000 -0.00004 -0.00004 2.09417 A31 2.09548 -0.00001 0.00000 0.00002 0.00002 2.09550 A32 2.01002 0.00000 0.00000 -0.00027 -0.00027 2.00975 A33 1.10657 0.00000 0.00000 0.00005 0.00005 1.10662 A34 1.10778 -0.00001 0.00000 -0.00066 -0.00066 1.10712 D1 0.11457 0.00000 0.00000 0.00007 0.00007 0.11465 D2 2.80288 0.00000 0.00000 -0.00029 -0.00029 2.80259 D3 -1.46938 0.00000 0.00000 0.00022 0.00022 -1.46916 D4 3.01616 0.00000 0.00000 0.00002 0.00002 3.01618 D5 -0.57872 0.00000 0.00000 -0.00034 -0.00034 -0.57906 D6 1.43221 0.00000 0.00000 0.00017 0.00017 1.43238 D7 0.00024 0.00000 0.00000 0.00014 0.00014 0.00038 D8 -2.90311 -0.00001 0.00000 -0.00002 -0.00002 -2.90314 D9 2.90356 0.00001 0.00000 0.00008 0.00008 2.90364 D10 0.00020 0.00000 0.00000 -0.00008 -0.00008 0.00013 D11 1.76497 0.00000 0.00000 0.00055 0.00055 1.76552 D12 -1.80633 0.00000 0.00000 0.00019 0.00019 -1.80614 D13 -0.10372 0.00000 0.00000 -0.00059 -0.00059 -0.10431 D14 -1.92857 0.00000 0.00000 0.00115 0.00115 -1.92742 D15 2.26011 0.00001 0.00000 0.00120 0.00120 2.26131 D16 0.24398 0.00000 0.00000 0.00136 0.00136 0.24534 D17 -2.01624 0.00001 0.00000 0.00103 0.00103 -2.01521 D18 0.25992 0.00000 0.00000 0.00143 0.00143 0.26135 D19 2.19360 0.00000 0.00000 0.00120 0.00120 2.19481 D20 -3.01550 -0.00001 0.00000 -0.00006 -0.00006 -3.01556 D21 0.57887 -0.00001 0.00000 -0.00047 -0.00047 0.57839 D22 -1.43200 -0.00001 0.00000 0.00006 0.00006 -1.43194 D23 -0.11388 0.00000 0.00000 0.00011 0.00011 -0.11377 D24 -2.80270 0.00000 0.00000 -0.00030 -0.00030 -2.80301 D25 1.46961 0.00000 0.00000 0.00023 0.00023 1.46984 D26 -1.76497 0.00001 0.00000 0.00052 0.00052 -1.76445 D27 -2.13096 0.00001 0.00000 0.00034 0.00034 -2.13062 D28 1.80589 0.00000 0.00000 0.00009 0.00009 1.80598 D29 1.43990 0.00001 0.00000 -0.00010 -0.00010 1.43981 D30 0.10506 0.00000 0.00000 -0.00034 -0.00034 0.10472 D31 -0.26093 0.00001 0.00000 -0.00053 -0.00053 -0.26145 D32 1.92553 0.00001 0.00000 0.00094 0.00094 1.92647 D33 -2.26310 0.00001 0.00000 0.00089 0.00089 -2.26221 D34 -0.24715 -0.00001 0.00000 0.00073 0.00073 -0.24643 D35 2.01319 -0.00001 0.00000 0.00079 0.00079 2.01398 D36 -0.26318 -0.00001 0.00000 0.00064 0.00064 -0.26254 D37 0.00162 -0.00002 0.00000 -0.00128 -0.00128 0.00034 D38 -1.34803 -0.00002 0.00000 -0.00136 -0.00136 -1.34940 D39 2.24160 -0.00001 0.00000 -0.00054 -0.00054 2.24105 D40 -2.23950 -0.00001 0.00000 -0.00152 -0.00152 -2.24102 D41 2.69404 -0.00001 0.00000 -0.00161 -0.00161 2.69243 D42 0.00049 0.00000 0.00000 -0.00079 -0.00079 -0.00030 D43 1.35138 -0.00001 0.00000 -0.00118 -0.00118 1.35020 D44 0.00173 -0.00001 0.00000 -0.00127 -0.00127 0.00047 D45 -2.69182 0.00000 0.00000 -0.00044 -0.00044 -2.69227 D46 -0.11469 0.00000 0.00000 -0.00064 -0.00064 -0.11533 D47 1.97374 -0.00001 0.00000 0.00003 0.00003 1.97377 D48 -1.59649 -0.00001 0.00000 -0.00028 -0.00028 -1.59677 D49 0.11606 0.00000 0.00000 -0.00027 -0.00027 0.11579 D50 -1.97261 0.00000 0.00000 -0.00032 -0.00032 -1.97292 D51 1.59643 0.00001 0.00000 0.00042 0.00042 1.59685 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-1.030120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805360 0.618954 -0.184269 2 6 0 -1.544332 -0.541195 -0.039868 3 1 0 -1.318986 1.577118 -0.119283 4 1 0 -2.628372 -0.490885 0.027679 5 1 0 -1.160024 -1.489360 -0.398192 6 6 0 0.600602 0.619978 -0.127277 7 6 0 1.327405 -0.539000 0.076076 8 1 0 1.105803 1.578924 -0.020863 9 1 0 2.402254 -0.486952 0.231710 10 1 0 0.975035 -1.488030 -0.311751 11 6 0 -0.882764 -1.285304 2.001492 12 6 0 0.502087 -1.284906 2.058275 13 1 0 -1.446605 -0.503188 2.497277 14 1 0 -1.419670 -2.217737 1.852102 15 1 0 1.050036 -2.216884 1.952943 16 1 0 1.023310 -0.502442 2.598235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383068 0.000000 3 H 1.089089 2.131746 0.000000 4 H 2.144770 1.087307 2.452087 0.000000 5 H 2.148612 1.084022 3.083237 1.826024 0.000000 6 C 1.407117 2.440636 2.144994 3.418231 2.760888 7 C 2.440763 2.874077 3.394040 3.956366 2.704703 8 H 2.144945 3.393889 2.426786 4.269723 3.832847 9 H 3.418312 3.956291 4.269802 5.034764 3.753855 10 H 2.761420 2.705111 3.833368 3.754205 2.136808 11 C 2.899956 2.271238 3.589072 2.752124 2.424252 12 C 3.219178 3.023763 4.031036 3.814914 2.972986 13 H 2.976758 2.539311 3.345198 2.737817 3.072199 14 H 3.545561 2.530985 4.277549 2.787741 2.379449 15 H 4.006513 3.675592 4.929588 4.496265 3.307793 16 H 3.513388 3.681559 4.146784 4.465722 3.836604 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 H 1.089096 2.131691 0.000000 9 H 2.144788 1.087305 2.452024 0.000000 10 H 2.148936 1.084081 3.083492 1.826051 0.000000 11 C 3.219026 3.024738 4.030896 3.815866 2.973820 12 C 2.900849 2.273024 3.590099 2.753852 2.425275 13 H 3.512954 3.682204 4.146204 4.466181 3.837302 14 H 4.006503 3.676798 4.929569 4.497598 3.308979 15 H 3.546419 2.532757 4.278689 2.789946 2.380271 16 H 2.977738 2.540688 3.346426 2.739008 3.072740 11 12 13 14 15 11 C 0.000000 12 C 1.386015 0.000000 13 H 1.084170 2.145043 0.000000 14 H 1.086286 2.146120 1.832117 0.000000 15 H 2.146139 1.086243 3.076730 2.471764 0.000000 16 H 2.145248 1.084195 2.471977 3.076865 1.832055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322014 0.705164 -0.289689 2 6 0 -0.444737 1.437241 0.489622 3 1 0 -1.869186 1.215879 -1.080819 4 1 0 -0.390422 2.517561 0.379184 5 1 0 -0.124963 1.067897 1.457317 6 6 0 -1.323915 -0.701952 -0.289867 7 6 0 -0.449043 -1.436833 0.489475 8 1 0 -1.872391 -1.210905 -1.081240 9 1 0 -0.397313 -2.517198 0.378268 10 1 0 -0.127786 -1.068910 1.457286 11 6 0 1.577237 0.691436 -0.227258 12 6 0 1.576252 -0.694579 -0.227378 13 1 0 1.475022 1.234421 -1.160072 14 1 0 2.076769 1.233854 0.570405 15 1 0 2.074594 -1.237908 0.570352 16 1 0 1.472998 -1.237555 -1.160113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410755 3.4576099 2.2553258 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9810279530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000001 0.000285 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896477 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0103 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 -0.000009933 0.000022161 0.000006989 2 6 -0.000021708 -0.000029070 0.000002220 3 1 0.000002167 0.000002009 -0.000002041 4 1 -0.000002361 -0.000002425 -0.000003080 5 1 -0.000010015 -0.000009785 -0.000009478 6 6 0.000024204 0.000003120 0.000004419 7 6 0.000011416 -0.000052766 0.000067395 8 1 0.000004040 -0.000003129 -0.000007444 9 1 0.000002551 0.000004505 -0.000015260 10 1 -0.000001640 0.000040459 0.000007080 11 6 -0.000001603 0.000002949 -0.000003964 12 6 0.000013579 0.000016785 -0.000026943 13 1 -0.000009819 0.000017000 0.000008946 14 1 0.000004775 -0.000004493 0.000005465 15 1 0.000010322 -0.000027587 -0.000019403 16 1 -0.000015977 0.000020267 -0.000014900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067395 RMS 0.000018412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033922 RMS 0.000009437 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 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02756 0.00126 0.00660 0.00988 0.01102 Eigenvalues --- 0.01254 0.01508 0.01651 0.01787 0.01853 Eigenvalues --- 0.01983 0.02262 0.02475 0.02647 0.03072 Eigenvalues --- 0.04136 0.04929 0.05961 0.06221 0.06496 Eigenvalues --- 0.07364 0.07661 0.08035 0.09170 0.11281 Eigenvalues --- 0.12495 0.12669 0.16568 0.24674 0.25286 Eigenvalues --- 0.28754 0.31242 0.31760 0.32288 0.32427 Eigenvalues --- 0.33364 0.33708 0.33948 0.34004 0.55982 Eigenvalues --- 0.58198 0.62013 Eigenvectors required to have negative eigenvalues: D45 R6 D5 D39 D41 1 -0.25601 0.24192 0.24042 -0.23350 0.23022 A29 D21 A10 D40 R13 1 -0.20934 -0.20065 0.20049 0.19894 0.19716 RFO step: Lambda0=1.570498597D-08 Lambda=-1.01881802D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018595 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 0.00003 0.00000 0.00001 0.00001 2.61363 R2 2.05808 0.00000 0.00000 0.00001 0.00001 2.05808 R3 2.65907 0.00003 0.00000 0.00011 0.00011 2.65918 R4 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R5 2.04851 0.00000 0.00000 0.00001 0.00001 2.04851 R6 4.79860 0.00000 0.00000 0.00038 0.00038 4.79898 R7 4.58117 0.00000 0.00000 0.00019 0.00019 4.58136 R8 2.61358 0.00000 0.00000 -0.00004 -0.00004 2.61355 R9 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R10 2.05471 0.00000 0.00000 -0.00001 -0.00001 2.05470 R11 2.04862 -0.00003 0.00000 -0.00013 -0.00013 2.04848 R12 4.80120 -0.00003 0.00000 -0.00057 -0.00057 4.80064 R13 4.58311 -0.00002 0.00000 0.00022 0.00022 4.58333 R14 4.49806 -0.00001 0.00000 0.00054 0.00054 4.49860 R15 2.61919 0.00001 0.00000 -0.00006 -0.00006 2.61912 R16 2.04878 0.00002 0.00000 0.00007 0.00007 2.04885 R17 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 R18 2.05270 0.00003 0.00000 0.00014 0.00014 2.05285 R19 2.04883 0.00001 0.00000 0.00003 0.00003 2.04886 A1 2.07119 0.00000 0.00000 -0.00004 -0.00004 2.07115 A2 2.12968 0.00000 0.00000 0.00016 0.00016 2.12984 A3 2.05801 0.00000 0.00000 -0.00007 -0.00007 2.05794 A4 2.09482 0.00001 0.00000 -0.00002 -0.00002 2.09480 A5 2.10571 0.00000 0.00000 0.00023 0.00023 2.10594 A6 1.64206 -0.00001 0.00000 -0.00009 -0.00009 1.64197 A7 1.99815 0.00000 0.00000 -0.00006 -0.00006 1.99809 A8 1.54640 0.00000 0.00000 0.00009 0.00009 1.54649 A9 1.90680 0.00001 0.00000 -0.00036 -0.00036 1.90643 A10 1.20223 -0.00001 0.00000 0.00035 0.00035 1.20258 A11 2.12989 0.00001 0.00000 -0.00006 -0.00006 2.12984 A12 2.05792 0.00000 0.00000 0.00002 0.00002 2.05794 A13 2.07112 -0.00001 0.00000 0.00004 0.00004 2.07116 A14 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A15 2.10619 -0.00001 0.00000 -0.00046 -0.00046 2.10573 A16 1.64186 -0.00001 0.00000 -0.00005 -0.00005 1.64181 A17 1.99811 0.00000 0.00000 0.00018 0.00018 1.99829 A18 1.54633 0.00001 0.00000 0.00036 0.00036 1.54669 A19 1.90586 0.00002 0.00000 0.00039 0.00039 1.90625 A20 1.20303 -0.00001 0.00000 -0.00021 -0.00021 1.20283 A21 1.48814 0.00000 0.00000 -0.00038 -0.00038 1.48777 A22 1.72627 0.00000 0.00000 0.00006 0.00006 1.72634 A23 2.04194 0.00000 0.00000 -0.00031 -0.00031 2.04162 A24 1.30269 0.00000 0.00000 -0.00011 -0.00011 1.30258 A25 2.09519 0.00000 0.00000 0.00011 0.00011 2.09530 A26 2.09408 0.00000 0.00000 -0.00003 -0.00003 2.09405 A27 2.00983 0.00000 0.00000 0.00006 0.00006 2.00989 A28 1.72621 0.00001 0.00000 -0.00005 -0.00005 1.72616 A29 2.04135 0.00000 0.00000 -0.00015 -0.00016 2.04119 A30 2.09417 -0.00001 0.00000 0.00005 0.00005 2.09421 A31 2.09550 -0.00001 0.00000 -0.00020 -0.00020 2.09529 A32 2.00975 0.00001 0.00000 0.00022 0.00022 2.00997 A33 1.10662 -0.00001 0.00000 0.00026 0.00026 1.10688 A34 1.10712 0.00000 0.00000 0.00014 0.00014 1.10726 D1 0.11465 0.00000 0.00000 -0.00016 -0.00016 0.11449 D2 2.80259 0.00000 0.00000 0.00021 0.00021 2.80280 D3 -1.46916 0.00000 0.00000 -0.00021 -0.00021 -1.46937 D4 3.01618 0.00000 0.00000 0.00005 0.00005 3.01623 D5 -0.57906 0.00000 0.00000 0.00043 0.00043 -0.57864 D6 1.43238 0.00000 0.00000 0.00000 0.00000 1.43238 D7 0.00038 0.00000 0.00000 -0.00026 -0.00026 0.00012 D8 -2.90314 0.00000 0.00000 -0.00028 -0.00028 -2.90341 D9 2.90364 0.00000 0.00000 -0.00004 -0.00004 2.90360 D10 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D11 1.76552 -0.00001 0.00000 -0.00039 -0.00039 1.76514 D12 -1.80614 -0.00001 0.00000 -0.00003 -0.00003 -1.80617 D13 -0.10431 0.00000 0.00000 -0.00013 -0.00013 -0.10444 D14 -1.92742 0.00001 0.00000 0.00023 0.00023 -1.92719 D15 2.26131 0.00000 0.00000 0.00024 0.00024 2.26155 D16 0.24534 0.00000 0.00000 0.00032 0.00032 0.24566 D17 -2.01521 0.00000 0.00000 0.00035 0.00035 -2.01486 D18 0.26135 0.00000 0.00000 0.00035 0.00035 0.26169 D19 2.19481 0.00001 0.00000 0.00040 0.00040 2.19521 D20 -3.01556 0.00000 0.00000 -0.00033 -0.00033 -3.01589 D21 0.57839 0.00001 0.00000 0.00033 0.00033 0.57873 D22 -1.43194 0.00000 0.00000 0.00006 0.00006 -1.43189 D23 -0.11377 0.00000 0.00000 -0.00032 -0.00032 -0.11409 D24 -2.80301 0.00001 0.00000 0.00035 0.00035 -2.80266 D25 1.46984 0.00000 0.00000 0.00007 0.00007 1.46992 D26 -1.76445 0.00000 0.00000 -0.00027 -0.00027 -1.76472 D27 -2.13062 0.00000 0.00000 -0.00043 -0.00043 -2.13105 D28 1.80598 0.00001 0.00000 0.00039 0.00039 1.80637 D29 1.43981 0.00001 0.00000 0.00023 0.00023 1.44004 D30 0.10472 0.00000 0.00000 -0.00031 -0.00031 0.10441 D31 -0.26145 -0.00001 0.00000 -0.00047 -0.00047 -0.26192 D32 1.92647 0.00000 0.00000 0.00036 0.00036 1.92683 D33 -2.26221 0.00000 0.00000 0.00038 0.00038 -2.26183 D34 -0.24643 0.00001 0.00000 0.00077 0.00077 -0.24566 D35 2.01398 0.00001 0.00000 0.00049 0.00049 2.01447 D36 -0.26254 0.00001 0.00000 0.00088 0.00088 -0.26166 D37 0.00034 0.00001 0.00000 0.00007 0.00007 0.00040 D38 -1.34940 0.00000 0.00000 -0.00009 -0.00009 -1.34948 D39 2.24105 0.00001 0.00000 -0.00031 -0.00031 2.24074 D40 -2.24102 0.00001 0.00000 0.00036 0.00036 -2.24066 D41 2.69243 0.00000 0.00000 0.00020 0.00020 2.69263 D42 -0.00030 0.00000 0.00000 -0.00002 -0.00002 -0.00032 D43 1.35020 0.00001 0.00000 -0.00002 -0.00002 1.35018 D44 0.00047 0.00000 0.00000 -0.00017 -0.00017 0.00029 D45 -2.69227 0.00001 0.00000 -0.00040 -0.00040 -2.69267 D46 -0.11533 0.00000 0.00000 -0.00014 -0.00014 -0.11547 D47 1.97377 0.00000 0.00000 -0.00025 -0.00025 1.97352 D48 -1.59677 0.00000 0.00000 0.00009 0.00009 -1.59668 D49 0.11579 -0.00001 0.00000 -0.00039 -0.00039 0.11540 D50 -1.97292 -0.00001 0.00000 0.00001 0.00001 -1.97292 D51 1.59685 0.00000 0.00000 -0.00017 -0.00017 1.59668 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.308899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4071 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,5) 1.084 -DE/DX = 0.0 ! ! R6 R(2,13) 2.5393 -DE/DX = 0.0 ! ! R7 R(5,11) 2.4243 -DE/DX = 0.0 ! ! R8 R(6,7) 1.383 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R12 R(7,16) 2.5407 -DE/DX = 0.0 ! ! R13 R(10,12) 2.4253 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3803 -DE/DX = 0.0 ! ! R15 R(11,12) 1.386 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0862 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6706 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0218 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9153 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.0243 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.6481 -DE/DX = 0.0 ! ! A6 A(1,2,13) 94.0829 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4854 -DE/DX = 0.0 ! ! A8 A(4,2,13) 88.6022 -DE/DX = 0.0 ! ! A9 A(5,2,13) 109.2516 -DE/DX = 0.0 ! ! A10 A(2,5,11) 68.8827 -DE/DX = 0.0 ! ! A11 A(1,6,7) 122.034 -DE/DX = 0.0 ! ! A12 A(1,6,8) 117.9103 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.6665 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.0278 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.676 -DE/DX = 0.0 ! ! A16 A(6,7,16) 94.0717 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.4834 -DE/DX = 0.0 ! ! A18 A(9,7,16) 88.5982 -DE/DX = 0.0 ! ! A19 A(10,7,16) 109.1978 -DE/DX = 0.0 ! ! A20 A(7,10,12) 68.9286 -DE/DX = 0.0 ! ! A21 A(7,10,15) 85.2644 -DE/DX = 0.0 ! ! A22 A(5,11,12) 98.9081 -DE/DX = 0.0 ! ! A23 A(5,11,13) 116.9943 -DE/DX = 0.0 ! ! A24 A(5,11,14) 74.6385 -DE/DX = 0.0 ! ! A25 A(12,11,13) 120.0456 -DE/DX = 0.0 ! ! A26 A(12,11,14) 119.9817 -DE/DX = 0.0 ! ! A27 A(13,11,14) 115.1547 -DE/DX = 0.0 ! ! A28 A(10,12,11) 98.9043 -DE/DX = 0.0 ! ! A29 A(10,12,16) 116.9606 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9869 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.063 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.15 -DE/DX = 0.0 ! ! A33 A(2,13,11) 63.4046 -DE/DX = 0.0 ! ! A34 A(7,16,12) 63.4332 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.5687 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 160.5764 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -84.1766 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 172.8145 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -33.1778 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) 82.0692 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0217 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3375 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3666 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0074 -DE/DX = 0.0 ! ! D11 D(1,2,5,11) 101.1571 -DE/DX = 0.0 ! ! D12 D(4,2,5,11) -103.4844 -DE/DX = 0.0 ! ! D13 D(13,2,5,11) -5.9765 -DE/DX = 0.0 ! ! D14 D(1,2,13,11) -110.4332 -DE/DX = 0.0 ! ! D15 D(4,2,13,11) 129.5637 -DE/DX = 0.0 ! ! D16 D(5,2,13,11) 14.0568 -DE/DX = 0.0 ! ! D17 D(2,5,11,12) -115.463 -DE/DX = 0.0 ! ! D18 D(2,5,11,13) 14.9741 -DE/DX = 0.0 ! ! D19 D(2,5,11,14) 125.7532 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -172.7787 -DE/DX = 0.0 ! ! D21 D(1,6,7,10) 33.1395 -DE/DX = 0.0 ! ! D22 D(1,6,7,16) -82.0443 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -6.5186 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -160.6004 -DE/DX = 0.0 ! ! D25 D(8,6,7,16) 84.2157 -DE/DX = 0.0 ! ! D26 D(6,7,10,12) -101.0955 -DE/DX = 0.0 ! ! D27 D(6,7,10,15) -122.0756 -DE/DX = 0.0 ! ! D28 D(9,7,10,12) 103.475 -DE/DX = 0.0 ! ! D29 D(9,7,10,15) 82.4949 -DE/DX = 0.0 ! ! D30 D(16,7,10,12) 5.9999 -DE/DX = 0.0 ! ! D31 D(16,7,10,15) -14.9802 -DE/DX = 0.0 ! ! D32 D(6,7,16,12) 110.3787 -DE/DX = 0.0 ! ! D33 D(9,7,16,12) -129.6151 -DE/DX = 0.0 ! ! D34 D(10,7,16,12) -14.1193 -DE/DX = 0.0 ! ! D35 D(7,10,12,11) 115.3928 -DE/DX = 0.0 ! ! D36 D(7,10,12,16) -15.0422 -DE/DX = 0.0 ! ! D37 D(5,11,12,10) 0.0193 -DE/DX = 0.0 ! ! D38 D(5,11,12,15) -77.3147 -DE/DX = 0.0 ! ! D39 D(5,11,12,16) 128.403 -DE/DX = 0.0 ! ! D40 D(13,11,12,10) -128.401 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) 154.265 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) -0.0173 -DE/DX = 0.0 ! ! D43 D(14,11,12,10) 77.3608 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) 0.0268 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) -154.2556 -DE/DX = 0.0 ! ! D46 D(5,11,13,2) -6.6077 -DE/DX = 0.0 ! ! D47 D(12,11,13,2) 113.0887 -DE/DX = 0.0 ! ! D48 D(14,11,13,2) -91.4882 -DE/DX = 0.0 ! ! D49 D(10,12,16,7) 6.6343 -DE/DX = 0.0 ! ! D50 D(11,12,16,7) -113.0402 -DE/DX = 0.0 ! ! D51 D(15,12,16,7) 91.4926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805360 0.618954 -0.184269 2 6 0 -1.544332 -0.541195 -0.039868 3 1 0 -1.318986 1.577118 -0.119283 4 1 0 -2.628372 -0.490885 0.027679 5 1 0 -1.160024 -1.489360 -0.398192 6 6 0 0.600602 0.619978 -0.127277 7 6 0 1.327405 -0.539000 0.076076 8 1 0 1.105803 1.578924 -0.020863 9 1 0 2.402254 -0.486952 0.231710 10 1 0 0.975035 -1.488030 -0.311751 11 6 0 -0.882764 -1.285304 2.001492 12 6 0 0.502087 -1.284906 2.058275 13 1 0 -1.446605 -0.503188 2.497277 14 1 0 -1.419670 -2.217737 1.852102 15 1 0 1.050036 -2.216884 1.952943 16 1 0 1.023310 -0.502442 2.598235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383068 0.000000 3 H 1.089089 2.131746 0.000000 4 H 2.144770 1.087307 2.452087 0.000000 5 H 2.148612 1.084022 3.083237 1.826024 0.000000 6 C 1.407117 2.440636 2.144994 3.418231 2.760888 7 C 2.440763 2.874077 3.394040 3.956366 2.704703 8 H 2.144945 3.393889 2.426786 4.269723 3.832847 9 H 3.418312 3.956291 4.269802 5.034764 3.753855 10 H 2.761420 2.705111 3.833368 3.754205 2.136808 11 C 2.899956 2.271238 3.589072 2.752124 2.424252 12 C 3.219178 3.023763 4.031036 3.814914 2.972986 13 H 2.976758 2.539311 3.345198 2.737817 3.072199 14 H 3.545561 2.530985 4.277549 2.787741 2.379449 15 H 4.006513 3.675592 4.929588 4.496265 3.307793 16 H 3.513388 3.681559 4.146784 4.465722 3.836604 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 H 1.089096 2.131691 0.000000 9 H 2.144788 1.087305 2.452024 0.000000 10 H 2.148936 1.084081 3.083492 1.826051 0.000000 11 C 3.219026 3.024738 4.030896 3.815866 2.973820 12 C 2.900849 2.273024 3.590099 2.753852 2.425275 13 H 3.512954 3.682204 4.146204 4.466181 3.837302 14 H 4.006503 3.676798 4.929569 4.497598 3.308979 15 H 3.546419 2.532757 4.278689 2.789946 2.380271 16 H 2.977738 2.540688 3.346426 2.739008 3.072740 11 12 13 14 15 11 C 0.000000 12 C 1.386015 0.000000 13 H 1.084170 2.145043 0.000000 14 H 1.086286 2.146120 1.832117 0.000000 15 H 2.146139 1.086243 3.076730 2.471764 0.000000 16 H 2.145248 1.084195 2.471977 3.076865 1.832055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322014 0.705164 -0.289689 2 6 0 -0.444737 1.437241 0.489622 3 1 0 -1.869186 1.215879 -1.080819 4 1 0 -0.390422 2.517561 0.379184 5 1 0 -0.124963 1.067897 1.457317 6 6 0 -1.323915 -0.701952 -0.289867 7 6 0 -0.449043 -1.436833 0.489475 8 1 0 -1.872391 -1.210905 -1.081240 9 1 0 -0.397313 -2.517198 0.378268 10 1 0 -0.127786 -1.068910 1.457286 11 6 0 1.577237 0.691436 -0.227258 12 6 0 1.576252 -0.694579 -0.227378 13 1 0 1.475022 1.234421 -1.160072 14 1 0 2.076769 1.233854 0.570405 15 1 0 2.074594 -1.237908 0.570352 16 1 0 1.472998 -1.237555 -1.160113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410755 3.4576099 2.2553258 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18099 -10.18040 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71078 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39986 -0.36126 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00858 0.01956 0.09611 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15218 0.17258 0.20357 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25001 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36493 0.43180 0.46600 0.50499 0.52394 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58426 0.61578 0.62707 Alpha virt. eigenvalues -- 0.64309 0.65790 0.67241 0.67545 0.73024 Alpha virt. eigenvalues -- 0.74532 0.82096 0.85456 0.86436 0.86461 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89382 0.93856 0.95405 Alpha virt. eigenvalues -- 0.96128 0.98967 1.00748 1.05957 1.07024 Alpha virt. eigenvalues -- 1.11176 1.16083 1.23214 1.28866 1.38665 Alpha virt. eigenvalues -- 1.39798 1.49547 1.52971 1.60927 1.61225 Alpha virt. eigenvalues -- 1.73968 1.76519 1.82969 1.92171 1.93230 Alpha virt. eigenvalues -- 1.96097 1.97571 1.99299 2.03561 2.05343 Alpha virt. eigenvalues -- 2.09029 2.13046 2.19527 2.19768 2.25196 Alpha virt. eigenvalues -- 2.27797 2.27833 2.43192 2.52856 2.57667 Alpha virt. eigenvalues -- 2.60460 2.60929 2.67135 2.70070 2.87023 Alpha virt. eigenvalues -- 3.05005 4.12012 4.22898 4.27927 4.28733 Alpha virt. eigenvalues -- 4.43250 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789161 0.564491 0.369510 -0.026912 -0.029610 0.546440 2 C 0.564491 5.097642 -0.059619 0.362265 0.370672 -0.043055 3 H 0.369510 -0.059619 0.617447 -0.007312 0.005452 -0.045297 4 H -0.026912 0.362265 -0.007312 0.573382 -0.043166 0.005472 5 H -0.029610 0.370672 0.005452 -0.043166 0.564570 -0.013401 6 C 0.546440 -0.043055 -0.045297 0.005472 -0.013401 4.788976 7 C -0.043059 -0.030631 0.006655 0.000391 0.005841 0.564520 8 H -0.045308 0.006654 -0.008006 -0.000159 -0.000012 0.369504 9 H 0.005468 0.000390 -0.000159 -0.000007 -0.000092 -0.026898 10 H -0.013387 0.005828 -0.000012 -0.000091 0.005136 -0.029605 11 C -0.013635 0.090742 0.000601 -0.004616 -0.013474 -0.022199 12 C -0.022227 -0.014220 -0.000101 0.000940 -0.006348 -0.013541 13 H -0.002521 -0.007033 0.000400 -0.000783 0.000921 0.000449 14 H 0.000311 -0.008660 -0.000044 0.000388 -0.002774 0.000524 15 H 0.000523 0.000868 0.000006 -0.000025 0.000434 0.000308 16 H 0.000450 0.000600 -0.000006 -0.000024 -0.000001 -0.002506 7 8 9 10 11 12 1 C -0.043059 -0.045308 0.005468 -0.013387 -0.013635 -0.022227 2 C -0.030631 0.006654 0.000390 0.005828 0.090742 -0.014220 3 H 0.006655 -0.008006 -0.000159 -0.000012 0.000601 -0.000101 4 H 0.000391 -0.000159 -0.000007 -0.000091 -0.004616 0.000940 5 H 0.005841 -0.000012 -0.000092 0.005136 -0.013474 -0.006348 6 C 0.564520 0.369504 -0.026898 -0.029605 -0.022199 -0.013541 7 C 5.097545 -0.059606 0.362280 0.370648 -0.014168 0.090632 8 H -0.059606 0.617443 -0.007311 0.005449 -0.000100 0.000602 9 H 0.362280 -0.007311 0.573351 -0.043177 0.000936 -0.004589 10 H 0.370648 0.005449 -0.043177 0.564544 -0.006325 -0.013399 11 C -0.014168 -0.000100 0.000936 -0.006325 5.022982 0.570241 12 C 0.090632 0.000602 -0.004589 -0.013399 0.570241 5.022975 13 H 0.000601 -0.000006 -0.000023 0.000000 0.382182 -0.034306 14 H 0.000869 0.000006 -0.000025 0.000432 0.376821 -0.038171 15 H -0.008603 -0.000044 0.000387 -0.002757 -0.038184 0.376828 16 H -0.006979 0.000398 -0.000777 0.000913 -0.034296 0.382174 13 14 15 16 1 C -0.002521 0.000311 0.000523 0.000450 2 C -0.007033 -0.008660 0.000868 0.000600 3 H 0.000400 -0.000044 0.000006 -0.000006 4 H -0.000783 0.000388 -0.000025 -0.000024 5 H 0.000921 -0.002774 0.000434 -0.000001 6 C 0.000449 0.000524 0.000308 -0.002506 7 C 0.000601 0.000869 -0.008603 -0.006979 8 H -0.000006 0.000006 -0.000044 0.000398 9 H -0.000023 -0.000025 0.000387 -0.000777 10 H 0.000000 0.000432 -0.002757 0.000913 11 C 0.382182 0.376821 -0.038184 -0.034296 12 C -0.034306 -0.038171 0.376828 0.382174 13 H 0.553332 -0.042363 0.004828 -0.007937 14 H -0.042363 0.570636 -0.008121 0.004826 15 H 0.004828 -0.008121 0.570639 -0.042379 16 H -0.007937 0.004826 -0.042379 0.553318 Mulliken charges: 1 1 C -0.079695 2 C -0.336935 3 H 0.120485 4 H 0.140257 5 H 0.155849 6 C -0.079691 7 C -0.336937 8 H 0.120495 9 H 0.140247 10 H 0.155802 11 C -0.297507 12 C -0.297492 13 H 0.152258 14 H 0.145346 15 H 0.145292 16 H 0.152224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 2 C -0.040829 6 C 0.040804 7 C -0.040888 11 C 0.000098 12 C 0.000024 Electronic spatial extent (au): = 615.1852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3948 Y= 0.0003 Z= 0.0062 Tot= 0.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6360 YY= -35.6290 ZZ= -36.6996 XY= 0.0061 XZ= 2.5890 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0259 ZZ= 0.9552 XY= 0.0061 XZ= 2.5890 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6370 YYY= -0.0023 ZZZ= 0.1708 XYY= 1.1184 XXY= 0.0026 XXZ= -1.8826 XZZ= 1.1879 YZZ= -0.0019 YYZ= -1.1659 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2386 YYYY= -313.5699 ZZZZ= -102.5836 XXXY= 0.0258 XXXZ= 16.8092 YYYX= 0.0279 YYYZ= -0.0090 ZZZX= 2.7270 ZZZY= -0.0050 XXYY= -122.2893 XXZZ= -82.8226 YYZZ= -71.9553 XXYZ= -0.0051 YYXZ= 4.1432 ZZXY= -0.0011 N-N= 2.239810279530D+02 E-N=-9.900864034064D+02 KE= 2.321595285375D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FTS|RB3LYP|6-31G(d)|C6H10|ALN09|03-De c-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,-0.805360289,0.6189537521,-0.184269352 3|C,-1.5443319413,-0.5411954109,-0.0398682077|H,-1.3189857435,1.577118 4259,-0.1192827052|H,-2.6283723782,-0.4908851838,0.0276792422|H,-1.160 0240731,-1.4893596803,-0.3981924943|C,0.6006019593,0.6199775742,-0.127 2772638|C,1.3274048655,-0.5390004873,0.0760760291|H,1.1058031906,1.578 9239339,-0.0208632178|H,2.4022541647,-0.4869519521,0.2317104145|H,0.97 50345703,-1.4880303805,-0.3117506238|C,-0.8827638012,-1.2853038605,2.0 014923095|C,0.5020874148,-1.2849064322,2.0582750752|H,-1.4466048791,-0 .5031884728,2.4972772421|H,-1.4196699032,-2.2177370096,1.852102418|H,1 .050036013,-2.2168837642,1.9529432295|H,1.0233097304,-0.5024421017,2.5 98234795||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=3.82 9e-009|RMSF=1.841e-005|Dipole=-0.0050228,-0.1013226,0.1176406|Quadrupo le=1.4989638,1.4038192,-2.902783,-0.0440101,0.1784237,1.0917857|PG=C01 [X(C6H10)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 31 minutes 2.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 12:27:26 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.805360289,0.6189537521,-0.1842693523 C,0,-1.5443319413,-0.5411954109,-0.0398682077 H,0,-1.3189857435,1.5771184259,-0.1192827052 H,0,-2.6283723782,-0.4908851838,0.0276792422 H,0,-1.1600240731,-1.4893596803,-0.3981924943 C,0,0.6006019593,0.6199775742,-0.1272772638 C,0,1.3274048655,-0.5390004873,0.0760760291 H,0,1.1058031906,1.5789239339,-0.0208632178 H,0,2.4022541647,-0.4869519521,0.2317104145 H,0,0.9750345703,-1.4880303805,-0.3117506238 C,0,-0.8827638012,-1.2853038605,2.0014923095 C,0,0.5020874148,-1.2849064322,2.0582750752 H,0,-1.4466048791,-0.5031884728,2.4972772421 H,0,-1.4196699032,-2.2177370096,1.852102418 H,0,1.050036013,-2.2168837642,1.9529432295 H,0,1.0233097304,-0.5024421017,2.598234795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4071 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.5393 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.4243 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.383 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R12 R(7,16) 2.5407 calculate D2E/DX2 analytically ! ! R13 R(10,12) 2.4253 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3803 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.386 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6706 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.0218 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.9153 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0243 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.6481 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 94.0829 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.4854 calculate D2E/DX2 analytically ! ! A8 A(4,2,13) 88.6022 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 109.2516 calculate D2E/DX2 analytically ! ! A10 A(2,5,11) 68.8827 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 122.034 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 117.9103 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.6665 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 120.0278 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 120.676 calculate D2E/DX2 analytically ! ! A16 A(6,7,16) 94.0717 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.4834 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 88.5982 calculate D2E/DX2 analytically ! ! A19 A(10,7,16) 109.1978 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 68.9286 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 85.2644 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 98.9081 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 116.9943 calculate D2E/DX2 analytically ! ! A24 A(5,11,14) 74.6385 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 120.0456 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 119.9817 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 115.1547 calculate D2E/DX2 analytically ! ! A28 A(10,12,11) 98.9043 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 116.9606 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.9869 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.063 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.15 calculate D2E/DX2 analytically ! ! A33 A(2,13,11) 63.4046 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 63.4332 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 6.5687 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 160.5764 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -84.1766 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 172.8145 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -33.1778 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) 82.0692 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0217 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -166.3375 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 166.3666 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0074 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,11) 101.1571 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,11) -103.4844 calculate D2E/DX2 analytically ! ! D13 D(13,2,5,11) -5.9765 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,11) -110.4332 calculate D2E/DX2 analytically ! ! D15 D(4,2,13,11) 129.5637 calculate D2E/DX2 analytically ! ! D16 D(5,2,13,11) 14.0568 calculate D2E/DX2 analytically ! ! D17 D(2,5,11,12) -115.463 calculate D2E/DX2 analytically ! ! D18 D(2,5,11,13) 14.9741 calculate D2E/DX2 analytically ! ! D19 D(2,5,11,14) 125.7532 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) -172.7787 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,10) 33.1395 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,16) -82.0443 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -6.5186 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -160.6004 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) 84.2157 calculate D2E/DX2 analytically ! ! D26 D(6,7,10,12) -101.0955 calculate D2E/DX2 analytically ! ! D27 D(6,7,10,15) -122.0756 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,12) 103.475 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,15) 82.4949 calculate D2E/DX2 analytically ! ! D30 D(16,7,10,12) 5.9999 calculate D2E/DX2 analytically ! ! D31 D(16,7,10,15) -14.9802 calculate D2E/DX2 analytically ! ! D32 D(6,7,16,12) 110.3787 calculate D2E/DX2 analytically ! ! D33 D(9,7,16,12) -129.6151 calculate D2E/DX2 analytically ! ! D34 D(10,7,16,12) -14.1193 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,11) 115.3928 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,16) -15.0422 calculate D2E/DX2 analytically ! ! D37 D(5,11,12,10) 0.0193 calculate D2E/DX2 analytically ! ! D38 D(5,11,12,15) -77.3147 calculate D2E/DX2 analytically ! ! D39 D(5,11,12,16) 128.403 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,10) -128.401 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) 154.265 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) -0.0173 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,10) 77.3608 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) 0.0268 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) -154.2556 calculate D2E/DX2 analytically ! ! D46 D(5,11,13,2) -6.6077 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,2) 113.0887 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,2) -91.4882 calculate D2E/DX2 analytically ! ! D49 D(10,12,16,7) 6.6343 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,7) -113.0402 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,7) 91.4926 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805360 0.618954 -0.184269 2 6 0 -1.544332 -0.541195 -0.039868 3 1 0 -1.318986 1.577118 -0.119283 4 1 0 -2.628372 -0.490885 0.027679 5 1 0 -1.160024 -1.489360 -0.398192 6 6 0 0.600602 0.619978 -0.127277 7 6 0 1.327405 -0.539000 0.076076 8 1 0 1.105803 1.578924 -0.020863 9 1 0 2.402254 -0.486952 0.231710 10 1 0 0.975035 -1.488030 -0.311751 11 6 0 -0.882764 -1.285304 2.001492 12 6 0 0.502087 -1.284906 2.058275 13 1 0 -1.446605 -0.503188 2.497277 14 1 0 -1.419670 -2.217737 1.852102 15 1 0 1.050036 -2.216884 1.952943 16 1 0 1.023310 -0.502442 2.598235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383068 0.000000 3 H 1.089089 2.131746 0.000000 4 H 2.144770 1.087307 2.452087 0.000000 5 H 2.148612 1.084022 3.083237 1.826024 0.000000 6 C 1.407117 2.440636 2.144994 3.418231 2.760888 7 C 2.440763 2.874077 3.394040 3.956366 2.704703 8 H 2.144945 3.393889 2.426786 4.269723 3.832847 9 H 3.418312 3.956291 4.269802 5.034764 3.753855 10 H 2.761420 2.705111 3.833368 3.754205 2.136808 11 C 2.899956 2.271238 3.589072 2.752124 2.424252 12 C 3.219178 3.023763 4.031036 3.814914 2.972986 13 H 2.976758 2.539311 3.345198 2.737817 3.072199 14 H 3.545561 2.530985 4.277549 2.787741 2.379449 15 H 4.006513 3.675592 4.929588 4.496265 3.307793 16 H 3.513388 3.681559 4.146784 4.465722 3.836604 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 H 1.089096 2.131691 0.000000 9 H 2.144788 1.087305 2.452024 0.000000 10 H 2.148936 1.084081 3.083492 1.826051 0.000000 11 C 3.219026 3.024738 4.030896 3.815866 2.973820 12 C 2.900849 2.273024 3.590099 2.753852 2.425275 13 H 3.512954 3.682204 4.146204 4.466181 3.837302 14 H 4.006503 3.676798 4.929569 4.497598 3.308979 15 H 3.546419 2.532757 4.278689 2.789946 2.380271 16 H 2.977738 2.540688 3.346426 2.739008 3.072740 11 12 13 14 15 11 C 0.000000 12 C 1.386015 0.000000 13 H 1.084170 2.145043 0.000000 14 H 1.086286 2.146120 1.832117 0.000000 15 H 2.146139 1.086243 3.076730 2.471764 0.000000 16 H 2.145248 1.084195 2.471977 3.076865 1.832055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322014 0.705164 -0.289689 2 6 0 -0.444737 1.437241 0.489622 3 1 0 -1.869186 1.215879 -1.080819 4 1 0 -0.390422 2.517561 0.379184 5 1 0 -0.124963 1.067897 1.457317 6 6 0 -1.323915 -0.701952 -0.289867 7 6 0 -0.449043 -1.436833 0.489475 8 1 0 -1.872391 -1.210905 -1.081240 9 1 0 -0.397313 -2.517198 0.378268 10 1 0 -0.127786 -1.068910 1.457286 11 6 0 1.577237 0.691436 -0.227258 12 6 0 1.576252 -0.694579 -0.227378 13 1 0 1.475022 1.234421 -1.160072 14 1 0 2.076769 1.233854 0.570405 15 1 0 2.074594 -1.237908 0.570352 16 1 0 1.472998 -1.237555 -1.160113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410755 3.4576099 2.2553258 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9810279530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\diels_alder_ts_opt_HOME.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896477 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18099 -10.18040 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71078 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39986 -0.36126 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00858 0.01956 0.09611 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15218 0.17258 0.20357 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25001 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36493 0.43180 0.46600 0.50499 0.52394 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58426 0.61578 0.62707 Alpha virt. eigenvalues -- 0.64309 0.65790 0.67241 0.67545 0.73024 Alpha virt. eigenvalues -- 0.74532 0.82096 0.85456 0.86436 0.86461 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89382 0.93856 0.95405 Alpha virt. eigenvalues -- 0.96128 0.98967 1.00748 1.05957 1.07024 Alpha virt. eigenvalues -- 1.11176 1.16083 1.23214 1.28866 1.38665 Alpha virt. eigenvalues -- 1.39798 1.49547 1.52971 1.60927 1.61225 Alpha virt. eigenvalues -- 1.73968 1.76519 1.82969 1.92171 1.93230 Alpha virt. eigenvalues -- 1.96097 1.97571 1.99299 2.03561 2.05343 Alpha virt. eigenvalues -- 2.09029 2.13046 2.19527 2.19768 2.25196 Alpha virt. eigenvalues -- 2.27797 2.27833 2.43192 2.52856 2.57667 Alpha virt. eigenvalues -- 2.60460 2.60929 2.67135 2.70070 2.87023 Alpha virt. eigenvalues -- 3.05005 4.12012 4.22898 4.27927 4.28733 Alpha virt. eigenvalues -- 4.43250 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789161 0.564491 0.369510 -0.026912 -0.029610 0.546440 2 C 0.564491 5.097643 -0.059619 0.362265 0.370672 -0.043055 3 H 0.369510 -0.059619 0.617447 -0.007312 0.005452 -0.045297 4 H -0.026912 0.362265 -0.007312 0.573382 -0.043166 0.005472 5 H -0.029610 0.370672 0.005452 -0.043166 0.564570 -0.013401 6 C 0.546440 -0.043055 -0.045297 0.005472 -0.013401 4.788976 7 C -0.043059 -0.030631 0.006655 0.000391 0.005841 0.564520 8 H -0.045308 0.006654 -0.008006 -0.000159 -0.000012 0.369504 9 H 0.005468 0.000390 -0.000159 -0.000007 -0.000092 -0.026898 10 H -0.013387 0.005828 -0.000012 -0.000091 0.005136 -0.029605 11 C -0.013635 0.090742 0.000601 -0.004616 -0.013474 -0.022199 12 C -0.022227 -0.014220 -0.000101 0.000940 -0.006348 -0.013541 13 H -0.002521 -0.007033 0.000400 -0.000783 0.000921 0.000449 14 H 0.000311 -0.008660 -0.000044 0.000388 -0.002774 0.000524 15 H 0.000523 0.000868 0.000006 -0.000025 0.000434 0.000308 16 H 0.000450 0.000600 -0.000006 -0.000024 -0.000001 -0.002506 7 8 9 10 11 12 1 C -0.043059 -0.045308 0.005468 -0.013387 -0.013635 -0.022227 2 C -0.030631 0.006654 0.000390 0.005828 0.090742 -0.014220 3 H 0.006655 -0.008006 -0.000159 -0.000012 0.000601 -0.000101 4 H 0.000391 -0.000159 -0.000007 -0.000091 -0.004616 0.000940 5 H 0.005841 -0.000012 -0.000092 0.005136 -0.013474 -0.006348 6 C 0.564520 0.369504 -0.026898 -0.029605 -0.022199 -0.013541 7 C 5.097545 -0.059606 0.362280 0.370648 -0.014168 0.090632 8 H -0.059606 0.617443 -0.007311 0.005449 -0.000100 0.000602 9 H 0.362280 -0.007311 0.573351 -0.043177 0.000936 -0.004589 10 H 0.370648 0.005449 -0.043177 0.564544 -0.006325 -0.013399 11 C -0.014168 -0.000100 0.000936 -0.006325 5.022983 0.570241 12 C 0.090632 0.000602 -0.004589 -0.013399 0.570241 5.022975 13 H 0.000601 -0.000006 -0.000023 0.000000 0.382181 -0.034306 14 H 0.000869 0.000006 -0.000025 0.000432 0.376821 -0.038171 15 H -0.008603 -0.000044 0.000387 -0.002757 -0.038184 0.376828 16 H -0.006979 0.000398 -0.000777 0.000913 -0.034296 0.382174 13 14 15 16 1 C -0.002521 0.000311 0.000523 0.000450 2 C -0.007033 -0.008660 0.000868 0.000600 3 H 0.000400 -0.000044 0.000006 -0.000006 4 H -0.000783 0.000388 -0.000025 -0.000024 5 H 0.000921 -0.002774 0.000434 -0.000001 6 C 0.000449 0.000524 0.000308 -0.002506 7 C 0.000601 0.000869 -0.008603 -0.006979 8 H -0.000006 0.000006 -0.000044 0.000398 9 H -0.000023 -0.000025 0.000387 -0.000777 10 H 0.000000 0.000432 -0.002757 0.000913 11 C 0.382181 0.376821 -0.038184 -0.034296 12 C -0.034306 -0.038171 0.376828 0.382174 13 H 0.553332 -0.042363 0.004828 -0.007937 14 H -0.042363 0.570636 -0.008121 0.004826 15 H 0.004828 -0.008121 0.570639 -0.042379 16 H -0.007937 0.004826 -0.042379 0.553318 Mulliken charges: 1 1 C -0.079694 2 C -0.336935 3 H 0.120485 4 H 0.140257 5 H 0.155850 6 C -0.079691 7 C -0.336937 8 H 0.120495 9 H 0.140247 10 H 0.155802 11 C -0.297508 12 C -0.297492 13 H 0.152259 14 H 0.145346 15 H 0.145292 16 H 0.152224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 2 C -0.040829 6 C 0.040805 7 C -0.040888 11 C 0.000097 12 C 0.000024 APT charges: 1 1 C -0.060803 2 C 0.067213 3 H 0.005106 4 H 0.002044 5 H -0.004510 6 C -0.060396 7 C 0.066897 8 H 0.005070 9 H 0.002029 10 H -0.004423 11 C -0.008180 12 C -0.008343 13 H -0.005163 14 H 0.004302 15 H 0.004276 16 H -0.005120 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055697 2 C 0.064747 6 C -0.055325 7 C 0.064503 11 C -0.009040 12 C -0.009187 Electronic spatial extent (au): = 615.1852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3948 Y= 0.0003 Z= 0.0062 Tot= 0.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6359 YY= -35.6290 ZZ= -36.6996 XY= 0.0061 XZ= 2.5890 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0259 ZZ= 0.9552 XY= 0.0061 XZ= 2.5890 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6370 YYY= -0.0023 ZZZ= 0.1708 XYY= 1.1184 XXY= 0.0026 XXZ= -1.8826 XZZ= 1.1879 YZZ= -0.0019 YYZ= -1.1659 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2386 YYYY= -313.5698 ZZZZ= -102.5836 XXXY= 0.0258 XXXZ= 16.8092 YYYX= 0.0279 YYYZ= -0.0090 ZZZX= 2.7270 ZZZY= -0.0050 XXYY= -122.2893 XXZZ= -82.8226 YYZZ= -71.9553 XXYZ= -0.0051 YYXZ= 4.1432 ZZXY= -0.0011 N-N= 2.239810279530D+02 E-N=-9.900864068509D+02 KE= 2.321595297017D+02 Exact polarizability: 76.092 0.007 80.741 6.782 -0.010 50.528 Approx polarizability: 130.624 0.000 137.822 12.360 -0.024 74.221 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 --- -525.2306 -5.8571 0.0005 0.0008 0.0009 9.4353 Low frequencies --- 19.8893 135.7829 203.7641 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9351485 3.0782440 0.8394039 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 -- -525.2303 135.7264 203.7513 Red. masses -- 8.2395 2.1665 3.9503 Frc consts -- 1.3392 0.0235 0.0966 IR Inten -- 5.7763 0.7231 0.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 2 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 3 1 -0.09 0.01 0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 4 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 5 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 6 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 7 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 8 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 -0.20 -0.04 0.13 9 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 10 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 -0.06 0.01 11 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 12 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.12 13 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 14 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 15 1 0.09 0.05 -0.06 0.06 0.29 0.35 0.04 0.02 -0.21 16 1 0.13 0.04 -0.02 0.20 -0.20 0.29 -0.08 0.29 -0.18 4 5 6 A A A Frequencies -- 284.4818 377.2286 404.7533 Red. masses -- 2.7210 2.5724 2.8952 Frc consts -- 0.1297 0.2157 0.2795 IR Inten -- 0.3281 0.1099 2.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 2 6 -0.05 -0.04 0.16 -0.01 0.22 -0.03 -0.04 0.04 0.02 3 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.15 0.02 -0.16 4 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.03 -0.08 5 1 -0.14 -0.14 0.15 0.01 0.47 0.06 -0.29 0.09 0.13 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 8 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 9 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 10 1 -0.14 0.14 0.16 0.00 -0.47 0.06 0.29 0.09 -0.13 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 13 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 14 1 0.01 0.00 -0.14 -0.04 -0.01 -0.02 -0.31 -0.04 0.06 15 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 16 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.5352 591.2792 623.9765 Red. masses -- 2.5094 2.0017 1.0937 Frc consts -- 0.3558 0.4123 0.2509 IR Inten -- 0.6255 0.0140 1.6067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 2 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 3 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 4 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 5 1 0.31 0.09 -0.14 0.08 0.47 0.21 0.02 -0.02 0.00 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 8 1 0.40 0.04 -0.34 -0.21 -0.01 -0.10 0.04 0.01 0.00 9 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 10 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 0.02 0.03 0.00 11 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 14 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 15 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.45 0.06 0.24 16 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.9538 782.5497 815.2229 Red. masses -- 1.2074 1.5036 1.1181 Frc consts -- 0.3455 0.5425 0.4378 IR Inten -- 24.2268 0.5121 0.1687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 2 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.03 3 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 4 1 0.32 -0.09 -0.28 -0.43 0.10 0.31 0.27 -0.04 -0.06 5 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 0.31 -0.15 -0.19 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 7 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 8 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.01 9 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 10 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 12 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 13 1 0.02 0.00 -0.01 -0.02 0.01 0.03 -0.33 -0.05 0.06 14 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 15 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 16 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.2263 910.3531 951.6423 Red. masses -- 1.0297 1.1532 1.3749 Frc consts -- 0.4437 0.5631 0.7336 IR Inten -- 0.2450 13.8253 17.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 3 1 0.00 -0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 4 1 -0.08 0.01 0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 5 1 -0.07 0.03 0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 6 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 8 1 0.00 0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 9 1 -0.08 -0.01 0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 10 1 -0.07 -0.03 0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 11 6 0.01 0.01 0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 12 6 0.01 -0.01 0.02 -0.07 -0.01 0.02 -0.02 -0.01 0.01 13 1 0.08 -0.43 -0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 14 1 -0.12 0.43 -0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 15 1 -0.12 -0.43 -0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 16 1 0.08 0.43 -0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5608 984.6088 992.3170 Red. masses -- 1.2879 1.3153 1.1344 Frc consts -- 0.7163 0.7513 0.6581 IR Inten -- 0.1482 2.7871 2.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.07 0.05 0.06 -0.01 -0.04 -0.04 0.01 0.02 3 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 0.11 0.01 -0.06 4 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.15 -0.01 -0.05 5 1 -0.20 -0.07 0.07 -0.21 0.02 0.07 0.19 -0.05 -0.07 6 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 7 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 0.04 0.01 -0.02 8 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 -0.12 0.01 0.06 9 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.15 -0.01 0.05 10 1 -0.20 0.07 0.07 0.22 0.02 -0.07 -0.19 -0.05 0.08 11 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 12 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.01 0.04 13 1 0.10 -0.04 -0.04 -0.05 0.07 0.03 0.53 0.00 -0.11 14 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 -0.29 -0.05 0.16 15 1 0.05 0.01 -0.03 0.39 0.07 -0.17 0.29 -0.06 -0.16 16 1 0.11 0.04 -0.05 0.06 0.07 -0.03 -0.53 0.00 0.11 19 20 21 A A A Frequencies -- 1011.0341 1016.8472 1110.3995 Red. masses -- 1.1859 1.1255 1.6496 Frc consts -- 0.7142 0.6856 1.1983 IR Inten -- 27.8087 5.3436 1.4965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 2 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 3 1 -0.07 -0.07 0.00 0.39 -0.08 -0.31 0.16 0.55 0.04 4 1 -0.09 0.06 0.19 -0.01 0.03 0.07 -0.15 0.05 0.02 5 1 -0.44 -0.02 0.13 0.35 -0.11 -0.18 0.18 0.25 0.10 6 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 8 1 -0.09 0.07 0.02 -0.39 -0.08 0.31 0.16 -0.55 0.04 9 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 10 1 -0.45 0.01 0.14 -0.33 -0.11 0.18 0.18 -0.25 0.10 11 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 12 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 13 1 -0.30 0.13 0.10 -0.13 -0.02 0.03 -0.05 0.04 0.02 14 1 -0.27 0.09 0.11 0.23 -0.03 -0.10 -0.08 0.04 0.03 15 1 -0.28 -0.09 0.11 -0.21 -0.02 0.09 -0.08 -0.04 0.03 16 1 -0.29 -0.13 0.09 0.14 -0.02 -0.03 -0.05 -0.04 0.02 22 23 24 A A A Frequencies -- 1114.6317 1255.4222 1260.4429 Red. masses -- 1.5293 1.4108 1.7932 Frc consts -- 1.1195 1.3100 1.6786 IR Inten -- 0.4959 0.0406 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 2 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 3 1 -0.12 -0.32 -0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 4 1 0.38 0.13 0.31 0.01 0.00 -0.01 0.07 0.02 0.02 5 1 -0.22 -0.21 -0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 6 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 7 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 8 1 0.12 -0.32 0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 9 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 10 1 0.22 -0.21 0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 13 1 -0.01 0.00 0.00 0.09 -0.44 -0.15 0.00 0.37 0.10 14 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 15 1 0.01 0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 16 1 0.01 0.00 0.00 -0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3497 1326.9106 1454.9785 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2771 1.5204 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.08 0.05 0.01 0.06 -0.05 -0.06 -0.06 2 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 3 1 -0.23 -0.42 -0.24 0.22 0.41 0.22 0.11 0.34 0.09 4 1 -0.05 0.01 0.04 0.03 -0.02 -0.08 0.20 0.05 0.40 5 1 0.25 0.27 0.14 -0.19 -0.23 -0.12 0.10 0.36 0.10 6 6 0.05 0.02 0.08 0.05 -0.01 0.06 0.05 -0.06 0.06 7 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 8 1 0.23 -0.42 0.24 0.21 -0.41 0.22 -0.11 0.34 -0.09 9 1 0.05 0.01 -0.04 0.03 0.02 -0.08 -0.20 0.05 -0.40 10 1 -0.25 0.27 -0.14 -0.19 0.23 -0.12 -0.10 0.36 -0.10 11 6 0.01 0.00 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.02 -0.09 -0.03 0.08 0.21 0.05 -0.01 -0.01 0.00 14 1 -0.08 0.12 0.00 0.05 0.20 -0.09 -0.01 0.00 0.00 15 1 0.08 0.12 0.00 0.05 -0.20 -0.09 0.01 0.00 0.00 16 1 -0.02 -0.09 0.03 0.08 -0.21 0.05 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4729 1514.4292 1567.9562 Red. masses -- 1.1082 1.6323 1.4336 Frc consts -- 1.4544 2.2057 2.0766 IR Inten -- 1.1751 6.8543 2.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 0.01 -0.02 -0.05 -0.02 2 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 0.05 0.04 3 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 0.04 0.06 0.01 4 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 -0.10 0.02 -0.25 5 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 -0.03 -0.32 -0.09 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 -0.02 0.05 -0.02 7 6 0.00 0.00 0.00 0.03 0.01 0.04 0.03 -0.05 0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 0.04 -0.06 0.01 9 1 0.00 0.00 0.00 -0.27 0.05 -0.41 -0.10 -0.02 -0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 -0.03 0.32 -0.08 11 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 -0.01 12 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 -0.01 13 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 -0.18 -0.27 -0.20 14 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 -0.03 -0.27 0.27 15 1 0.02 -0.38 -0.31 0.02 -0.11 -0.10 -0.03 0.27 0.27 16 1 0.19 -0.40 0.24 0.09 -0.11 0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4980 1617.2799 3152.8190 Red. masses -- 2.4802 2.3649 1.0815 Frc consts -- 3.8043 3.6445 6.3342 IR Inten -- 1.3575 0.6245 3.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 2 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 3 1 -0.10 -0.15 -0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 4 1 0.07 -0.07 0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 5 1 0.06 0.36 0.07 0.06 0.38 0.03 0.02 -0.03 0.06 6 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 6 -0.06 0.09 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 8 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 9 1 0.07 0.06 0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 10 1 0.06 -0.36 0.07 -0.06 0.39 -0.03 -0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 14 1 0.04 -0.21 0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 15 1 0.04 0.21 0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 16 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3162.3654 3163.1261 3170.3950 Red. masses -- 1.0535 1.0645 1.0616 Frc consts -- 6.2074 6.2753 6.2870 IR Inten -- 2.8509 23.2190 27.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 2 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 3 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 4 1 0.01 0.16 -0.02 0.02 0.47 -0.06 0.03 0.51 -0.06 5 1 0.05 -0.06 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 0.05 0.05 0.08 0.19 0.18 0.27 0.09 0.08 0.13 9 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.50 0.06 10 1 -0.05 -0.05 -0.13 0.10 0.13 0.30 -0.12 -0.15 -0.35 11 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 1 0.05 -0.19 0.34 0.01 -0.03 0.04 -0.02 0.07 -0.13 14 1 -0.25 -0.27 -0.41 -0.03 -0.04 -0.06 0.09 0.09 0.14 15 1 0.24 -0.26 0.40 -0.04 0.04 -0.06 -0.08 0.09 -0.13 16 1 -0.05 -0.18 -0.33 0.01 0.03 0.05 0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.6000 3177.4814 3239.1626 Red. masses -- 1.0668 1.0829 1.1144 Frc consts -- 6.3344 6.4416 6.8890 IR Inten -- 10.8784 7.3622 1.1597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 3 1 0.10 -0.10 0.15 0.28 -0.26 0.40 -0.01 0.01 -0.02 4 1 0.00 0.00 0.00 -0.02 -0.28 0.03 0.01 0.16 -0.01 5 1 -0.02 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 6 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 8 1 0.10 0.09 0.15 0.27 0.26 0.39 0.01 0.01 0.02 9 1 0.00 -0.01 0.00 -0.01 0.27 0.03 -0.01 0.17 0.02 10 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.18 11 6 -0.02 -0.04 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 12 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 13 1 -0.05 0.20 -0.35 0.01 -0.06 0.10 0.06 -0.27 0.46 14 1 0.24 0.26 0.40 -0.07 -0.07 -0.11 0.17 0.19 0.27 15 1 0.24 -0.27 0.40 -0.07 0.07 -0.11 -0.17 0.19 -0.27 16 1 -0.05 -0.20 -0.36 0.01 0.06 0.10 -0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.5712 3247.0820 3263.5381 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9121 6.9206 7.0080 IR Inten -- 8.2359 15.8757 22.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 3 1 0.04 -0.03 0.05 0.03 -0.03 0.05 0.00 0.00 -0.01 4 1 -0.02 -0.40 0.04 -0.02 -0.40 0.04 0.00 0.05 0.00 5 1 0.16 -0.18 0.46 0.17 -0.19 0.49 -0.02 0.02 -0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.05 0.01 0.04 0.04 0.00 0.01 0.01 8 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 -0.03 0.45 0.04 0.02 -0.36 -0.03 0.00 -0.04 0.00 10 1 0.18 0.20 0.51 -0.15 -0.17 -0.44 -0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 13 1 -0.01 0.05 -0.08 0.02 -0.10 0.17 -0.06 0.28 -0.48 14 1 -0.02 -0.02 -0.03 0.07 0.08 0.12 -0.19 -0.22 -0.31 15 1 -0.01 0.01 -0.01 -0.07 0.08 -0.12 -0.19 0.22 -0.31 16 1 -0.01 -0.03 -0.05 -0.02 -0.10 -0.18 -0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.73596 521.96207 800.21309 X 0.99977 0.00024 0.02153 Y -0.00024 1.00000 -0.00003 Z -0.02153 0.00002 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20834 0.16594 0.10824 Rotational constants (GHZ): 4.34108 3.45761 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369077.6 (Joules/Mol) 88.21167 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.28 293.15 409.31 542.75 582.35 (Kelvin) 705.77 850.72 897.76 1002.76 1125.91 1172.92 1230.48 1309.79 1369.20 1397.86 1416.63 1427.72 1454.65 1463.01 1597.62 1603.70 1806.27 1813.49 1843.57 1909.13 2093.39 2147.33 2178.92 2255.94 2321.46 2326.90 4536.20 4549.93 4551.03 4561.49 4567.54 4571.68 4660.43 4668.21 4671.82 4695.50 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146992 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396905 Sum of electronic and thermal Enthalpies= -234.395961 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.841 11.939 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.871564D-51 -51.059701 -117.569306 Total V=0 0.397946D+14 13.599825 31.314753 Vib (Bot) 0.199905D-63 -63.699176 -146.672772 Vib (Bot) 1 0.149983D+01 0.176042 0.405353 Vib (Bot) 2 0.977207D+00 -0.010014 -0.023057 Vib (Bot) 3 0.674224D+00 -0.171196 -0.394193 Vib (Bot) 4 0.480226D+00 -0.318554 -0.733498 Vib (Bot) 5 0.438821D+00 -0.357713 -0.823665 Vib (Bot) 6 0.337852D+00 -0.471273 -1.085146 Vib (Bot) 7 0.254799D+00 -0.593802 -1.367280 Vib (V=0) 0.912746D+01 0.960350 2.211287 Vib (V=0) 1 0.208098D+01 0.318268 0.732838 Vib (V=0) 2 0.159769D+01 0.203494 0.468562 Vib (V=0) 3 0.133939D+01 0.126907 0.292215 Vib (V=0) 4 0.119327D+01 0.076737 0.176694 Vib (V=0) 5 0.116525D+01 0.066421 0.152939 Vib (V=0) 6 0.110344D+01 0.042750 0.098436 Vib (V=0) 7 0.106118D+01 0.025789 0.059381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149169D+06 5.173678 11.912833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009893 0.000022185 0.000006996 2 6 -0.000021722 -0.000029062 0.000002212 3 1 0.000002171 0.000001993 -0.000002042 4 1 -0.000002361 -0.000002428 -0.000003076 5 1 -0.000010011 -0.000009796 -0.000009477 6 6 0.000024177 0.000003125 0.000004432 7 6 0.000011423 -0.000052750 0.000067386 8 1 0.000004032 -0.000003146 -0.000007445 9 1 0.000002543 0.000004502 -0.000015258 10 1 -0.000001643 0.000040454 0.000007082 11 6 -0.000001688 0.000002956 -0.000003982 12 6 0.000013687 0.000016790 -0.000026955 13 1 -0.000009827 0.000017016 0.000008960 14 1 0.000004766 -0.000004515 0.000005463 15 1 0.000010322 -0.000027599 -0.000019405 16 1 -0.000015977 0.000020277 -0.000014890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067386 RMS 0.000018413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033933 RMS 0.000009439 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 --- -0.03637 0.00226 0.00635 0.00639 0.01035 Eigenvalues --- 0.01182 0.01346 0.01425 0.01552 0.01708 Eigenvalues --- 0.01807 0.01934 0.02193 0.02225 0.02535 Eigenvalues --- 0.03501 0.04370 0.04703 0.06047 0.06523 Eigenvalues --- 0.07628 0.07794 0.08677 0.10509 0.10826 Eigenvalues --- 0.12608 0.12619 0.17213 0.28834 0.29110 Eigenvalues --- 0.32659 0.34612 0.34909 0.35581 0.35793 Eigenvalues --- 0.36081 0.36189 0.36445 0.36582 0.46146 Eigenvalues --- 0.46911 0.50236 Eigenvectors required to have negative eigenvalues: R6 R12 D41 R7 R13 1 0.30402 0.26990 0.23385 0.23347 0.21668 D45 A10 A9 D5 D39 1 -0.21178 0.20328 -0.19989 0.19270 -0.18108 Angle between quadratic step and forces= 70.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039742 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 0.00003 0.00000 -0.00004 -0.00004 2.61358 R2 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R3 2.65907 0.00003 0.00000 0.00013 0.00013 2.65920 R4 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R5 2.04851 0.00000 0.00000 0.00001 0.00001 2.04852 R6 4.79860 0.00000 0.00000 0.00109 0.00109 4.79969 R7 4.58117 0.00000 0.00000 0.00118 0.00118 4.58235 R8 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R9 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.04862 -0.00003 0.00000 -0.00010 -0.00010 2.04852 R12 4.80120 -0.00003 0.00000 -0.00158 -0.00158 4.79963 R13 4.58311 -0.00002 0.00000 -0.00082 -0.00082 4.58229 R14 4.49806 -0.00001 0.00000 -0.00074 -0.00074 4.49732 R15 2.61919 0.00001 0.00000 -0.00008 -0.00008 2.61911 R16 2.04878 0.00002 0.00000 0.00004 0.00004 2.04882 R17 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R18 2.05270 0.00003 0.00000 0.00008 0.00008 2.05278 R19 2.04883 0.00001 0.00000 -0.00001 -0.00001 2.04882 A1 2.07119 0.00000 0.00000 -0.00005 -0.00005 2.07115 A2 2.12968 0.00000 0.00000 0.00019 0.00019 2.12987 A3 2.05801 0.00000 0.00000 -0.00008 -0.00008 2.05793 A4 2.09482 0.00001 0.00000 0.00003 0.00003 2.09485 A5 2.10571 0.00000 0.00000 0.00022 0.00022 2.10593 A6 1.64206 -0.00001 0.00000 -0.00025 -0.00025 1.64180 A7 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 A8 1.54640 0.00000 0.00000 0.00015 0.00015 1.54655 A9 1.90680 0.00001 0.00000 -0.00052 -0.00052 1.90628 A10 1.20223 -0.00001 0.00000 0.00052 0.00052 1.20275 A11 2.12989 0.00001 0.00000 -0.00003 -0.00003 2.12986 A12 2.05792 0.00000 0.00000 0.00000 0.00000 2.05793 A13 2.07112 -0.00001 0.00000 0.00003 0.00003 2.07115 A14 2.09488 0.00000 0.00000 -0.00003 -0.00003 2.09485 A15 2.10619 -0.00001 0.00000 -0.00028 -0.00028 2.10591 A16 1.64186 -0.00001 0.00000 -0.00014 -0.00014 1.64172 A17 1.99811 0.00000 0.00000 0.00005 0.00005 1.99816 A18 1.54633 0.00001 0.00000 0.00029 0.00029 1.54662 A19 1.90586 0.00002 0.00000 0.00050 0.00050 1.90636 A20 1.20303 -0.00001 0.00000 -0.00034 -0.00034 1.20269 A21 1.48814 0.00000 0.00000 -0.00050 -0.00050 1.48765 A22 1.72627 0.00000 0.00000 0.00004 0.00004 1.72631 A23 2.04194 0.00000 0.00000 -0.00065 -0.00065 2.04128 A24 1.30269 0.00000 0.00000 -0.00012 -0.00012 1.30257 A25 2.09519 0.00000 0.00000 0.00012 0.00012 2.09531 A26 2.09408 0.00000 0.00000 0.00008 0.00008 2.09415 A27 2.00983 0.00000 0.00000 0.00013 0.00013 2.00996 A28 1.72621 0.00001 0.00000 0.00004 0.00004 1.72625 A29 2.04135 0.00000 0.00000 0.00002 0.00002 2.04137 A30 2.09417 -0.00001 0.00000 -0.00001 -0.00001 2.09416 A31 2.09550 -0.00001 0.00000 -0.00019 -0.00019 2.09530 A32 2.00975 0.00001 0.00000 0.00020 0.00020 2.00995 A33 1.10662 -0.00001 0.00000 0.00056 0.00056 1.10718 A34 1.10712 0.00000 0.00000 0.00000 0.00000 1.10712 D1 0.11465 0.00000 0.00000 -0.00043 -0.00043 0.11422 D2 2.80259 0.00000 0.00000 0.00027 0.00027 2.80285 D3 -1.46916 0.00000 0.00000 -0.00046 -0.00046 -1.46962 D4 3.01618 0.00000 0.00000 -0.00015 -0.00015 3.01603 D5 -0.57906 0.00000 0.00000 0.00054 0.00054 -0.57852 D6 1.43238 0.00000 0.00000 -0.00019 -0.00019 1.43219 D7 0.00038 0.00000 0.00000 -0.00042 -0.00042 -0.00004 D8 -2.90314 0.00000 0.00000 -0.00042 -0.00042 -2.90356 D9 2.90364 0.00000 0.00000 -0.00015 -0.00015 2.90350 D10 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D11 1.76552 -0.00001 0.00000 -0.00076 -0.00076 1.76477 D12 -1.80614 -0.00001 0.00000 -0.00010 -0.00010 -1.80624 D13 -0.10431 0.00000 0.00000 -0.00018 -0.00018 -0.10449 D14 -1.92742 0.00001 0.00000 0.00050 0.00050 -1.92692 D15 2.26131 0.00000 0.00000 0.00046 0.00046 2.26178 D16 0.24534 0.00000 0.00000 0.00046 0.00046 0.24580 D17 -2.01521 0.00000 0.00000 0.00069 0.00069 -2.01452 D18 0.26135 0.00000 0.00000 0.00047 0.00047 0.26181 D19 2.19481 0.00001 0.00000 0.00062 0.00062 2.19543 D20 -3.01556 0.00000 0.00000 -0.00049 -0.00049 -3.01605 D21 0.57839 0.00001 0.00000 0.00017 0.00017 0.57856 D22 -1.43194 0.00000 0.00000 -0.00024 -0.00024 -1.43219 D23 -0.11377 0.00000 0.00000 -0.00049 -0.00049 -0.11427 D24 -2.80301 0.00001 0.00000 0.00017 0.00017 -2.80284 D25 1.46984 0.00000 0.00000 -0.00024 -0.00024 1.46960 D26 -1.76445 0.00000 0.00000 -0.00035 -0.00035 -1.76480 D27 -2.13062 0.00000 0.00000 -0.00065 -0.00065 -2.13127 D28 1.80598 0.00001 0.00000 0.00029 0.00029 1.80627 D29 1.43981 0.00001 0.00000 -0.00001 -0.00001 1.43980 D30 0.10472 0.00000 0.00000 -0.00032 -0.00032 0.10440 D31 -0.26145 -0.00001 0.00000 -0.00061 -0.00061 -0.26207 D32 1.92647 0.00000 0.00000 0.00063 0.00063 1.92710 D33 -2.26221 0.00000 0.00000 0.00062 0.00062 -2.26159 D34 -0.24643 0.00001 0.00000 0.00084 0.00084 -0.24559 D35 2.01398 0.00001 0.00000 0.00075 0.00075 2.01473 D36 -0.26254 0.00001 0.00000 0.00095 0.00095 -0.26159 D37 0.00034 0.00001 0.00000 -0.00043 -0.00043 -0.00009 D38 -1.34940 0.00000 0.00000 -0.00043 -0.00043 -1.34983 D39 2.24105 0.00001 0.00000 -0.00049 -0.00049 2.24057 D40 -2.24102 0.00001 0.00000 0.00033 0.00033 -2.24069 D41 2.69243 0.00000 0.00000 0.00032 0.00032 2.69275 D42 -0.00030 0.00000 0.00000 0.00026 0.00026 -0.00004 D43 1.35020 0.00001 0.00000 -0.00054 -0.00054 1.34966 D44 0.00047 0.00000 0.00000 -0.00054 -0.00054 -0.00008 D45 -2.69227 0.00001 0.00000 -0.00060 -0.00060 -2.69287 D46 -0.11533 0.00000 0.00000 -0.00017 -0.00017 -0.11549 D47 1.97377 0.00000 0.00000 -0.00062 -0.00062 1.97315 D48 -1.59677 0.00000 0.00000 0.00019 0.00019 -1.59658 D49 0.11579 -0.00001 0.00000 -0.00039 -0.00039 0.11540 D50 -1.97292 -0.00001 0.00000 -0.00030 -0.00030 -1.97322 D51 1.59685 0.00000 0.00000 -0.00031 -0.00031 1.59654 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-7.176313D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4071 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,5) 1.084 -DE/DX = 0.0 ! ! R6 R(2,13) 2.5393 -DE/DX = 0.0 ! ! R7 R(5,11) 2.4243 -DE/DX = 0.0 ! ! R8 R(6,7) 1.383 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R12 R(7,16) 2.5407 -DE/DX = 0.0 ! ! R13 R(10,12) 2.4253 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3803 -DE/DX = 0.0 ! ! R15 R(11,12) 1.386 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0862 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6706 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0218 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9153 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.0243 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.6481 -DE/DX = 0.0 ! ! A6 A(1,2,13) 94.0829 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4854 -DE/DX = 0.0 ! ! A8 A(4,2,13) 88.6022 -DE/DX = 0.0 ! ! A9 A(5,2,13) 109.2516 -DE/DX = 0.0 ! ! A10 A(2,5,11) 68.8827 -DE/DX = 0.0 ! ! A11 A(1,6,7) 122.034 -DE/DX = 0.0 ! ! A12 A(1,6,8) 117.9103 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.6665 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.0278 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.676 -DE/DX = 0.0 ! ! A16 A(6,7,16) 94.0717 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.4834 -DE/DX = 0.0 ! ! A18 A(9,7,16) 88.5982 -DE/DX = 0.0 ! ! A19 A(10,7,16) 109.1978 -DE/DX = 0.0 ! ! A20 A(7,10,12) 68.9286 -DE/DX = 0.0 ! ! A21 A(7,10,15) 85.2644 -DE/DX = 0.0 ! ! A22 A(5,11,12) 98.9081 -DE/DX = 0.0 ! ! A23 A(5,11,13) 116.9943 -DE/DX = 0.0 ! ! A24 A(5,11,14) 74.6385 -DE/DX = 0.0 ! ! A25 A(12,11,13) 120.0456 -DE/DX = 0.0 ! ! A26 A(12,11,14) 119.9817 -DE/DX = 0.0 ! ! A27 A(13,11,14) 115.1547 -DE/DX = 0.0 ! ! A28 A(10,12,11) 98.9043 -DE/DX = 0.0 ! ! A29 A(10,12,16) 116.9606 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9869 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.063 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.15 -DE/DX = 0.0 ! ! A33 A(2,13,11) 63.4046 -DE/DX = 0.0 ! ! A34 A(7,16,12) 63.4332 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.5687 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 160.5764 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -84.1766 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 172.8145 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -33.1778 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) 82.0692 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0217 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3375 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3666 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0074 -DE/DX = 0.0 ! ! D11 D(1,2,5,11) 101.1571 -DE/DX = 0.0 ! ! D12 D(4,2,5,11) -103.4844 -DE/DX = 0.0 ! ! D13 D(13,2,5,11) -5.9765 -DE/DX = 0.0 ! ! D14 D(1,2,13,11) -110.4332 -DE/DX = 0.0 ! ! D15 D(4,2,13,11) 129.5637 -DE/DX = 0.0 ! ! D16 D(5,2,13,11) 14.0568 -DE/DX = 0.0 ! ! D17 D(2,5,11,12) -115.463 -DE/DX = 0.0 ! ! D18 D(2,5,11,13) 14.9741 -DE/DX = 0.0 ! ! D19 D(2,5,11,14) 125.7532 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -172.7787 -DE/DX = 0.0 ! ! D21 D(1,6,7,10) 33.1395 -DE/DX = 0.0 ! ! D22 D(1,6,7,16) -82.0443 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -6.5186 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -160.6004 -DE/DX = 0.0 ! ! D25 D(8,6,7,16) 84.2157 -DE/DX = 0.0 ! ! D26 D(6,7,10,12) -101.0955 -DE/DX = 0.0 ! ! D27 D(6,7,10,15) -122.0756 -DE/DX = 0.0 ! ! D28 D(9,7,10,12) 103.475 -DE/DX = 0.0 ! ! D29 D(9,7,10,15) 82.4949 -DE/DX = 0.0 ! ! D30 D(16,7,10,12) 5.9999 -DE/DX = 0.0 ! ! D31 D(16,7,10,15) -14.9802 -DE/DX = 0.0 ! ! D32 D(6,7,16,12) 110.3787 -DE/DX = 0.0 ! ! D33 D(9,7,16,12) -129.6151 -DE/DX = 0.0 ! ! D34 D(10,7,16,12) -14.1193 -DE/DX = 0.0 ! ! D35 D(7,10,12,11) 115.3928 -DE/DX = 0.0 ! ! D36 D(7,10,12,16) -15.0422 -DE/DX = 0.0 ! ! D37 D(5,11,12,10) 0.0193 -DE/DX = 0.0 ! ! D38 D(5,11,12,15) -77.3147 -DE/DX = 0.0 ! ! D39 D(5,11,12,16) 128.403 -DE/DX = 0.0 ! ! D40 D(13,11,12,10) -128.401 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) 154.265 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) -0.0173 -DE/DX = 0.0 ! ! D43 D(14,11,12,10) 77.3608 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) 0.0268 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) -154.2556 -DE/DX = 0.0 ! ! D46 D(5,11,13,2) -6.6077 -DE/DX = 0.0 ! ! D47 D(12,11,13,2) 113.0887 -DE/DX = 0.0 ! ! D48 D(14,11,13,2) -91.4882 -DE/DX = 0.0 ! ! D49 D(10,12,16,7) 6.6343 -DE/DX = 0.0 ! ! D50 D(11,12,16,7) -113.0402 -DE/DX = 0.0 ! ! D51 D(15,12,16,7) 91.4926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP65|Freq|RB3LYP|6-31G(d)|C6H10|ALN09|03-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.805360289,0.6189537521,-0.184 2693523|C,-1.5443319413,-0.5411954109,-0.0398682077|H,-1.3189857435,1. 5771184259,-0.1192827052|H,-2.6283723782,-0.4908851838,0.0276792422|H, -1.1600240731,-1.4893596803,-0.3981924943|C,0.6006019593,0.6199775742, -0.1272772638|C,1.3274048655,-0.5390004873,0.0760760291|H,1.1058031906 ,1.5789239339,-0.0208632178|H,2.4022541647,-0.4869519521,0.2317104145| H,0.9750345703,-1.4880303805,-0.3117506238|C,-0.8827638012,-1.28530386 05,2.0014923095|C,0.5020874148,-1.2849064322,2.0582750752|H,-1.4466048 791,-0.5031884728,2.4972772421|H,-1.4196699032,-2.2177370096,1.8521024 18|H,1.050036013,-2.2168837642,1.9529432295|H,1.0233097304,-0.50244210 17,2.598234795||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMS D=3.091e-009|RMSF=1.841e-005|ZeroPoint=0.1405742|Thermal=0.1469916|Dip ole=-0.0050223,-0.1013215,0.1176392|DipoleDeriv=0.0035179,-0.0979969,0 .0525328,-0.1074913,0.0477834,0.0943292,-0.1999519,0.0540914,-0.233709 3,0.0886175,-0.014792,-0.0320332,-0.0002193,0.0655593,-0.0255707,0.065 064,-0.0414757,0.0474619,0.0045962,0.0729298,-0.0064672,0.0783327,-0.1 042291,0.014454,0.0333957,-0.0366226,0.1149507,-0.1213122,-0.0060211,- 0.0027158,0.0145632,0.0537321,-0.0132689,-0.0546444,-0.0001612,0.07371 29,-0.0075766,0.0659093,0.0210458,0.0290221,-0.0470399,-0.0569939,-0.0 127284,-0.0324085,0.0410874,-0.0099047,0.0932838,-0.0348075,0.0994122, 0.0483726,0.1020748,0.2177451,0.0618694,-0.2196546,0.090659,0.0179559, 0.036275,0.0025972,0.0655028,-0.0252353,-0.0610994,-0.0401388,0.044530 1,0.0077094,-0.069571,-0.0022555,-0.0791005,-0.1044914,0.0080858,-0.04 1978,-0.0424214,0.1119926,-0.124594,0.0056851,-0.0133941,-0.0137639,0. 0536676,-0.0144242,0.0383356,0.000461,0.077012,-0.0063985,-0.0629416,- 0.0249342,-0.0243127,-0.0471706,-0.0592329,0.0087727,-0.0376541,0.0402 992,0.0395514,0.0462413,-0.0640151,-0.065034,0.0651431,0.0566341,0.011 4224,0.1139868,-0.1292332,0.0342059,-0.0551071,0.076889,0.0601104,0.06 51582,0.0620098,0.0018761,0.1101099,-0.1243932,-0.0067336,0.0145371,0. 0574518,0.0416596,-0.028467,-0.039578,0.0403928,-0.041338,0.0197104,0. 0001668,-0.0625901,0.0274751,-0.0752559,-0.0525281,-0.0333063,0.040933 4,-0.0154556,0.0652687,0.0060538,0.0636097,-0.032192,0.0777519,-0.0525 16,-0.0270828,-0.0456944,-0.010361,0.0592895,0.0014418,-0.0111323,-0.0 588547,-0.0382716,-0.0284769,-0.0428947,-0.0418413,-0.0424815,0.011674 7|Polar=80.7046347,0.5655246,67.6784947,0.8879643,-13.7826813,58.97723 49|PG=C01 [X(C6H10)]|NImag=1||0.66898653,0.00288485,0.71923106,-0.0163 7841,-0.01133421,0.14235706,-0.18829269,-0.14416725,0.02521998,0.67223 064,-0.09512079,-0.31429988,0.01618666,0.05682665,0.66401096,-0.013105 46,-0.00600632,-0.04891279,-0.08816891,0.11432711,0.11081244,-0.118869 62,0.11238987,0.01135629,0.01028074,-0.01732775,-0.00314430,0.12595012 ,0.11352144,-0.26895173,-0.01207216,0.01360696,-0.02171736,-0.00429512 ,-0.12131874,0.28741347,0.01557001,-0.01451098,-0.03656904,-0.00220896 ,-0.00000117,0.00620971,-0.01002447,0.01509564,0.02590743,-0.01228417, 0.00441501,0.00028590,-0.33880914,0.01436240,0.02366461,0.00103548,-0. 00031712,-0.00082603,0.35789448,-0.02961668,0.00560625,0.00031053,0.01 920924,-0.05798138,-0.00430110,0.00034173,0.00127776,0.00057648,-0.014 72674,0.05491712,0.00599061,-0.00118608,0.00147200,0.01721790,-0.00662 656,-0.03306543,-0.00052465,-0.00008282,-0.00498035,-0.02406084,0.0044 6478,0.02904155,0.01436433,-0.01173655,-0.00673209,-0.09618291,0.08794 870,0.04111515,-0.00108132,-0.00269323,0.00166147,-0.00765238,0.026071 99,0.01010419,0.09612156,0.00955478,-0.02287387,-0.00727886,0.09053364 ,-0.27114912,-0.08865149,-0.00346675,-0.00289090,-0.00133337,-0.000778 46,0.00089042,0.00054180,-0.09894651,0.29238856,0.00723625,0.01250733, 0.00284782,0.03870023,-0.10343173,-0.05201567,0.00116727,0.00168887,0. 00652339,0.00004896,-0.00049096,0.00097990,-0.04010654,0.08960990,0.06 255715,-0.31115032,0.03768003,-0.00162765,-0.03646446,-0.05953530,0.03 724784,-0.01238918,-0.00215236,-0.00474909,0.00041982,-0.00162549,-0.0 0139006,-0.00301179,0.00364933,-0.00689758,0.66294790,-0.03732894,-0.1 2481189,-0.00913920,-0.02325349,0.02618608,-0.01365984,0.03067485,0.00 235359,0.00020869,-0.00286329,-0.00457811,0.00291961,0.00171773,-0.000 29284,0.00346218,-0.00210915,0.71920199,-0.01901895,-0.00611582,-0.056 89786,0.00125724,0.00199517,0.00484980,0.00149147,-0.00021528,0.001769 91,0.00130033,0.00023915,0.00683417,-0.00052068,0.00188680,-0.00363678 ,0.05865469,-0.01135790,0.14843730,-0.03321976,0.02418698,-0.00434300, -0.00418864,0.00683421,-0.00021224,-0.00553292,-0.00017735,0.00032830, 0.00017609,0.00082148,-0.00133813,-0.00068612,0.00006304,0.00086433,-0 .18680456,0.14439659,-0.03639649,0.65443356,0.05908257,0.02630506,0.00 679697,-0.00881680,-0.03045734,0.02486946,-0.00233760,0.00143407,-0.00 140541,-0.00015439,-0.00125344,-0.00111372,-0.00358374,0.00158564,-0.0 0489488,0.09373573,-0.31396172,0.02370655,-0.06597842,0.66388230,-0.04 027157,-0.01176036,0.00148057,0.00194319,0.02547018,-0.02606145,-0.000 34237,-0.00084148,0.00724413,-0.00031995,0.00046216,-0.00072416,-0.000 28303,-0.00105022,0.00536452,0.00190250,0.00566799,-0.05079348,0.13218 025,0.10942992,0.12865604,-0.01252029,-0.03061675,-0.00265270,-0.00545 593,0.00243387,-0.00069087,0.00111585,0.00021819,0.00040881,-0.0007634 4,-0.00147739,0.00062761,0.00011972,-0.00002690,-0.00019306,-0.1158105 4,-0.11060163,-0.01779327,0.00981391,0.01732196,0.00344600,0.12331331, 0.00213721,0.00230903,-0.00004515,0.00023358,0.00143884,-0.00082843,-0 .00025391,0.00109343,0.00043922,0.00009478,-0.00000394,0.00001660,0.00 024650,0.00005080,0.00007200,-0.11192433,-0.26928583,-0.02126375,-0.01 316309,-0.02171173,-0.00537418,0.11943480,0.28777171,0.00359666,-0.002 26663,0.00194405,-0.00135654,-0.00121802,0.00716816,-0.00003155,0.0004 5648,-0.00352900,-0.00001095,-0.00010094,0.00041856,0.00038242,0.00023 019,-0.00080663,-0.02201224,-0.02359153,-0.03929801,0.00250044,0.00138 936,0.00666407,0.01793032,0.02490818,0.02819324,0.00045324,0.00262717, -0.00182140,0.00003704,0.00024389,0.00038152,-0.00070818,-0.00009696,- 0.00007966,-0.00007914,0.00009687,-0.00008866,0.00027058,-0.00001830,0 .00017575,-0.01173241,-0.00432741,-0.00136907,-0.33342244,-0.01423104, -0.04819286,0.00088701,0.00032186,0.00130500,0.35177413,0.00160750,-0. 00457032,0.00036426,-0.00085365,-0.00125435,0.00039514,0.00147941,-0.0 0000168,0.00001776,-0.00008390,0.00045542,-0.00017098,0.00013928,0.000 50428,0.00039863,0.02946268,0.00564450,0.00271678,-0.01924576,-0.05803 815,-0.00592293,-0.00038683,0.00127745,0.00054910,0.01480034,0.0549717 5,0.00085823,0.00313213,0.00680275,0.00140218,-0.00108867,-0.00058935, -0.00071754,0.00000771,0.00036234,0.00004123,-0.00016467,0.00051199,0. 00008814,0.00041769,-0.00047701,-0.00703155,-0.00156067,0.00087835,-0. 04176421,-0.00782470,-0.03840276,0.00100068,-0.00005457,-0.00483469,0. 05042487,0.00573791,0.03509626,-0.00360540,-0.00199910,0.00052155,-0.0 0059955,0.00396109,-0.00020025,0.00012897,-0.00025134,-0.00030772,0.00 028708,-0.00017108,-0.00002722,-0.00181034,-0.00084979,-0.00044490,0.0 1432774,0.01074299,0.00767361,-0.08915589,-0.07893382,-0.04394615,-0.0 0081362,0.00255095,-0.00225579,-0.00673465,-0.02596431,-0.01072092,0.0 8909648,-0.00379682,-0.00030146,0.00158320,0.00001479,0.00159518,-0.00 105442,0.00000916,0.00005046,0.00023077,-0.00001596,0.00050416,0.00041 792,0.00085215,0.00044043,-0.00002967,-0.00887558,-0.02284741,-0.00800 364,-0.08271453,-0.27145039,-0.09563411,0.00356576,-0.00287861,-0.0010 5242,0.00071704,0.00084643,0.00058423,0.09099724,0.29270299,0.00689629 ,0.00332279,-0.00303693,-0.00134500,-0.00458854,0.00528092,0.00026854, 0.00005214,-0.00081530,-0.00011452,0.00038603,-0.00049338,0.00023696,- 0.00010265,0.00070988,-0.00632834,0.01339172,0.00287950,-0.04150248,-0 .11013760,-0.05866102,-0.00176388,0.00189672,0.00625156,-0.00068225,-0 .00262043,0.00010520,0.04208321,0.09727949,0.06911767,0.04194410,0.030 03532,-0.00382576,-0.01144407,-0.04155220,0.05227750,0.00037176,0.0000 2818,-0.00255133,0.00000635,0.00038222,-0.00682423,-0.00187059,0.00093 326,-0.00908114,-0.04387977,0.02356599,-0.00272408,-0.00574541,-0.0394 9775,0.04480139,-0.00013172,0.00044727,-0.00271922,-0.00021643,-0.0005 7436,-0.00063872,0.00198103,0.00100600,-0.00801731,0.67703656,-0.01746 314,-0.01569948,0.00856237,-0.00364651,0.00603184,-0.02406980,-0.00012 783,-0.00028460,0.00065614,0.00015944,0.00024620,0.00076745,0.00061392 ,0.00002213,0.00017350,0.01124824,-0.00697052,0.00510698,-0.00065035,0 .00558206,-0.00842970,0.00020438,0.00007122,0.00043840,0.00012813,0.00 008579,0.00050336,-0.00012052,0.00045895,0.00121769,0.03648016,0.58122 360,0.03917198,0.02986926,-0.01156818,0.01004760,-0.04363446,0.0400244 9,0.00041369,-0.00005623,-0.00212175,0.00065466,-0.00123302,0.00069722 ,-0.00477857,0.00395571,-0.01938243,-0.03351286,0.01761065,-0.00173617 ,0.00455963,-0.02321643,0.02281368,-0.00029588,0.00015274,-0.00141986, 0.00002564,-0.00021637,-0.00164072,0.00222666,0.00078804,-0.00505293,- 0.09884658,0.18722972,0.16058703,-0.04648513,-0.02498707,-0.00090841,- 0.00164791,0.04127918,-0.04688100,-0.00038263,-0.00045818,0.00280092,- 0.00027434,0.00058858,0.00075971,0.00147263,-0.00106225,0.00855837,0.0 4445489,-0.03223897,0.00835700,-0.00610790,0.04486778,-0.05585265,0.00 018323,-0.00002374,0.00273841,-0.00048044,-0.00027377,0.00668938,-0.00 310209,-0.00126038,0.01039573,-0.37942314,-0.01577824,0.03058127,0.657 75775,-0.01163983,-0.00699575,0.00418110,0.00132648,0.00560071,-0.0083 8918,-0.00023931,0.00007103,0.00042308,-0.00016812,0.00008639,0.000493 18,0.00001823,0.00046158,0.00122646,0.01676207,-0.01567653,0.00993279, 0.00555438,0.00607389,-0.02369189,0.00007443,-0.00028455,0.00066763,-0 .00022288,0.00024537,0.00075394,-0.00062985,0.00001766,0.00013973,0.01 672046,-0.10373067,-0.01280321,-0.05161830,0.58115399,0.02978259,0.015 64693,0.00091385,-0.00653640,-0.01990286,0.01860795,0.00037895,0.00011 579,-0.00116169,0.00008337,-0.00016614,-0.00159037,-0.00169723,0.00070 237,-0.00452663,-0.03458860,0.02721553,-0.01403439,-0.01369264,-0.0400 2539,0.03452949,-0.00022578,-0.00005745,-0.00193041,-0.00074972,-0.001 26011,0.00120771,0.00608101,0.00386193,-0.01809750,-0.05552193,-0.0141 6201,-0.07482720,0.13931772,0.18371288,0.18007607,-0.00056465,-0.00089 580,0.00026117,0.00096121,-0.00035017,-0.00274422,0.00008929,0.0000132 1,0.00006808,0.00002344,0.00001427,-0.00005355,-0.00012125,0.00019578, -0.00010997,0.00046679,-0.00018375,-0.00000456,-0.00061877,0.00048772, -0.00057835,-0.00002641,-0.00005934,0.00006326,0.00001973,0.00000277,0 .00023059,-0.00000587,0.00004259,-0.00010149,-0.12977356,0.10385324,0. 07225653,-0.01425856,0.02545637,0.01330353,0.13800167,0.00253483,0.002 70529,0.00155535,-0.00113950,-0.00197358,0.00747798,0.00008637,-0.0000 0919,-0.00024706,-0.00024740,0.00013925,-0.00069121,-0.00015799,0.0000 2791,0.00023030,-0.00194657,0.00108388,-0.00052258,-0.00081257,-0.0019 8166,0.00221776,-0.00006948,0.00000086,-0.00009564,-0.00007205,-0.0000 4131,0.00009236,0.00005323,0.00005988,-0.00035762,0.10269072,-0.207732 32,-0.10957010,0.00187698,0.00420949,-0.00044212,-0.11683852,0.2161554 4,-0.00546234,-0.00397005,0.00055848,0.00168418,0.00234975,-0.01480522 ,-0.00007340,0.00017814,0.00012294,-0.00035080,-0.00005186,0.00057242, -0.00017881,0.00031162,0.00001662,0.00477489,-0.00202518,0.00065347,0. 00027682,0.00366170,-0.00352425,0.00003606,-0.00002529,0.00019792,0.00 007357,0.00014990,-0.00000123,-0.00022029,-0.00015552,0.00086045,0.082 74335,-0.11186171,-0.08742129,-0.00885919,0.00024162,0.00596952,-0.074 37063,0.11128128,0.09555544,-0.00067125,-0.00027541,0.00016768,0.00101 567,0.00134234,-0.00141401,0.00003738,0.00001925,0.00008075,-0.0000896 0,0.00010477,0.00004648,0.00011299,0.00022068,0.00026000,0.00064122,0. 00007099,-0.00032159,-0.00070553,0.00020731,-0.00075161,-0.00003455,0. 00000787,0.00005897,0.00004170,0.00000043,0.00021861,-0.00003128,-0.00 001613,0.00016073,-0.12045201,-0.11840883,-0.01271516,-0.01348659,-0.0 2882786,-0.00669349,0.00920918,0.01431340,0.00087032,0.12788923,0.0006 3261,0.00105705,0.00024198,0.00002324,-0.00344022,0.00135452,0.0000778 0,0.00012513,0.00003287,0.00027454,-0.00027680,0.00020923,-0.00055467, 0.00081055,-0.00015584,-0.00106258,0.00020411,0.00036503,0.00048458,-0 .00060843,0.00059084,0.00007154,0.00003562,-0.00008758,0.00001980,0.00 001204,-0.00005510,-0.00008694,-0.00003501,-0.00001281,-0.12457136,-0. 26739314,-0.04748822,0.00429647,0.00387704,-0.00043749,-0.01079373,-0. 01486562,-0.00116187,0.13064403,0.27768298,-0.00466342,-0.00312210,-0. 00065922,0.00204866,0.01224491,-0.00952744,-0.00015382,0.00004992,0.00 049334,-0.00025996,-0.00006226,0.00039332,0.00054984,0.00105870,0.0004 3250,0.00559335,-0.00219690,-0.00058103,0.00015677,0.00434270,-0.00456 186,-0.00002094,-0.00006065,0.00036260,0.00007328,-0.00001691,-0.00002 087,-0.00005652,-0.00014196,0.00054587,-0.00388437,-0.04439713,-0.0303 0078,-0.00917994,-0.00226974,0.00469328,-0.00861387,-0.01122713,-0.000 77509,0.01935937,0.04607991,0.03835359,0.00106031,0.00010931,0.0004558 2,-0.00077753,-0.00056081,0.00106166,-0.00002883,-0.00000310,-0.000090 40,0.00006496,0.00000101,-0.00021184,-0.00001917,0.00002828,-0.0002068 5,-0.00103539,0.00052594,-0.00019856,0.00099656,-0.00232450,0.00226327 ,0.00003445,-0.00002328,-0.00011835,-0.00010373,-0.00009929,-0.0000872 6,0.00018016,-0.00030647,-0.00028048,-0.01466784,0.02890271,0.00511817 ,-0.12140725,0.12177759,0.00534161,-0.00516363,0.00001848,-0.00206651, 0.00169445,-0.00059398,0.00101319,0.13065331,0.00102555,0.00020281,0.0 0044910,-0.00053006,-0.00060606,0.00054966,-0.00006411,0.00003551,-0.0 0009268,-0.00001533,0.00001207,-0.00005690,0.00008796,-0.00003516,-0.0 0000474,-0.00064623,0.00105159,0.00018983,-0.00013161,-0.00342447,0.00 133327,-0.00008023,0.00012484,0.00002638,-0.00028876,-0.00027687,0.000 18732,0.00056299,0.00080863,-0.00010705,-0.00425485,0.00389026,-0.0007 8518,0.12816799,-0.26727567,-0.03722411,-0.00104076,0.00189423,-0.0012 9387,0.00045135,0.00092137,0.00177113,-0.13411568,0.27754728,-0.005450 66,-0.00219789,-0.00099806,0.00014478,0.00430772,-0.00449013,-0.000010 90,-0.00006114,0.00035555,-0.00006598,-0.00001740,-0.00004283,0.000011 29,-0.00014053,0.00053146,0.00462648,-0.00307601,-0.00029402,-0.001200 39,0.01205131,-0.00946034,0.00011669,0.00004814,0.00049468,0.00021981, -0.00006970,0.00040354,-0.00057005,0.00103326,0.00036396,0.00757720,0. 00010544,0.00587282,-0.00346876,-0.03465060,-0.02957062,0.00106158,-0. 00205739,0.00581796,-0.00049381,0.00172643,-0.00467374,-0.01187440,0.0 3534764,0.03576851,0.00085478,0.00034939,0.00002102,-0.00066246,-0.000 78532,0.00081297,-0.00001691,0.00006115,-0.00008066,0.00004452,-0.0000 1480,-0.00022732,-0.00002594,-0.00002984,0.00002887,-0.00097991,0.0012 1154,-0.00038710,0.00076783,0.00015499,0.00400194,0.00008901,-0.000027 13,-0.00007085,-0.00000600,-0.00001053,0.00000629,-0.00014277,-0.00021 886,0.00009429,-0.01373525,-0.02539478,-0.01490677,-0.11681252,-0.0943 4387,-0.07458299,0.00176140,-0.00028992,0.00112279,-0.00517100,0.00113 867,-0.00196160,0.00851917,0.01087177,0.00937714,0.12551604,0.00198486 ,0.00108784,-0.00036193,0.00063270,-0.00198433,0.00228183,0.00007680,0 .00000103,-0.00008996,0.00006456,-0.00004138,0.00009771,-0.00002377,0. 00005957,-0.00036134,-0.00266051,0.00269912,0.00133989,0.00053242,-0.0 0197567,0.00753276,-0.00006570,-0.00000913,-0.00025296,0.00030231,0.00 013966,-0.00066826,0.00013825,0.00002813,0.00024040,-0.00183905,0.0041 9866,-0.00060291,-0.09337609,-0.20783398,-0.11757776,0.00009611,0.0003 2747,0.00237134,0.00014580,0.00189332,-0.00205249,-0.01333620,-0.01487 036,-0.01234928,0.10732751,0.21628004,-0.00475180,-0.00200799,0.000265 49,-0.00005012,0.00361052,-0.00348600,-0.00005321,-0.00002046,0.000188 40,-0.00007004,0.00014922,-0.00002459,0.00014749,-0.00015762,0.0008819 2,0.00533823,-0.00386913,0.00096925,-0.00041695,0.00237015,-0.01456317 ,0.00007021,0.00017585,0.00012376,0.00030417,-0.00005204,0.00059850,0. 00016376,0.00029289,0.00004207,0.00723523,-0.00184069,0.00547608,-0.08 504856,-0.11996780,-0.10025906,-0.00066810,0.00235581,-0.00379812,0.00 116677,-0.00120188,0.00582554,-0.00011907,-0.00028979,-0.00007874,0.07 675198,0.12045296,0.10783869||0.00000989,-0.00002218,-0.00000700,0.000 02172,0.00002906,-0.00000221,-0.00000217,-0.00000199,0.00000204,0.0000 0236,0.00000243,0.00000308,0.00001001,0.00000980,0.00000948,-0.0000241 8,-0.00000312,-0.00000443,-0.00001142,0.00005275,-0.00006739,-0.000004 03,0.00000315,0.00000745,-0.00000254,-0.00000450,0.00001526,0.00000164 ,-0.00004045,-0.00000708,0.00000169,-0.00000296,0.00000398,-0.00001369 ,-0.00001679,0.00002696,0.00000983,-0.00001702,-0.00000896,-0.00000477 ,0.00000451,-0.00000546,-0.00001032,0.00002760,0.00001940,0.00001598,- 0.00002028,0.00001489|||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 5 minutes 16.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 12:32:45 2013.