Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\ da_ts_opt_fre_HF_3_21G.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 -0.72379 1.31244 -0.7296 H -0.27896 1.78103 -1.64423 H -0.81492 2.11319 0.04789 C 0.03586 0.35668 -0.30111 H 0.9365 0.25317 -0.95847 H 0.39917 0.58414 0.73343 C -2.12556 -1.10226 0.62513 H -2.32599 -1.64796 1.52343 C -3.01962 0.02341 0.12226 H -3.93573 0.27708 0.61348 C -1.08253 -1.53778 -0.2856 H -0.43833 -2.31422 0.07082 H -1.42092 -1.77956 -1.27146 C -2.72103 0.52329 -1.20739 H -2.64922 -0.22747 -1.9664 H -3.33773 1.32515 -1.55608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1198 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2939 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1198 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5229 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.4515 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4516 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2652 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4716 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2461 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.4757 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8738 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2468 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 110.266 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.8741 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.4672 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 109.4759 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 109.4711 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 122.9704 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 120.5519 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 115.8765 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.7542 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 115.8648 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 120.9976 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 96.393 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 108.7326 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 110.4176 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 116.1896 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 114.7487 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 96.3925 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.1707 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9776 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 114.9581 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 115.9783 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0545 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 118.5594 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -120.6899 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -118.4513 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0536 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 120.8043 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 120.8053 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -120.6898 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0608 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) -179.3055 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 61.1241 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -58.9984 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -61.7407 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 178.6889 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 58.5663 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 59.4664 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -60.104 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 179.7734 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -59.5551 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 179.9846 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 59.8648 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) 179.2366 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 58.7763 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -61.3434 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) 61.6739 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) -58.7865 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -178.9062 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -4.388 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) -171.0802 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) 166.7513 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0591 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -124.4167 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) -9.8823 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 119.5944 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 64.2136 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 178.748 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -51.7753 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -64.2777 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 51.4985 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -179.0242 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 128.9213 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -115.3024 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 14.1749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723791 1.312442 -0.729602 2 1 0 -0.278961 1.781032 -1.644233 3 1 0 -0.814921 2.113190 0.047886 4 6 0 0.035861 0.356676 -0.301107 5 1 0 0.936500 0.253174 -0.958465 6 1 0 0.399168 0.584140 0.733430 7 6 0 -2.125555 -1.102264 0.625132 8 1 0 -2.325986 -1.647965 1.523429 9 6 0 -3.019620 0.023408 0.122258 10 1 0 -3.935728 0.277083 0.613476 11 6 0 -1.082535 -1.537777 -0.285597 12 1 0 -0.438329 -2.314223 0.070817 13 1 0 -1.420922 -1.779564 -1.271464 14 6 0 -2.721028 0.523290 -1.207391 15 1 0 -2.649223 -0.227474 -1.966402 16 1 0 -3.337735 1.325155 -1.556083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119822 0.000000 3 H 1.119817 1.805782 0.000000 4 C 1.293897 1.982900 1.982667 0.000000 5 H 1.982673 2.069293 2.745884 1.119814 0.000000 6 H 1.982908 2.746943 2.069294 1.119820 1.805762 7 C 3.103393 4.107715 3.519960 2.767335 3.704211 8 H 4.050578 5.097295 4.313564 3.595252 4.518622 9 C 2.767329 3.704180 3.038655 3.102624 4.107511 10 H 3.632130 4.553138 3.664781 4.076312 5.119588 11 C 2.906817 3.675066 3.675920 2.200000 2.781503 12 H 3.724897 4.442736 4.443459 2.738044 3.088868 13 H 3.215604 3.757776 4.154691 2.761763 3.128488 14 C 2.200000 2.781446 2.781501 2.906811 3.675928 15 H 2.758315 3.123465 3.591758 3.213117 3.755579 16 H 2.741520 3.093815 3.091651 3.727475 4.446951 6 7 8 9 10 6 H 0.000000 7 C 3.038077 0.000000 8 H 3.610104 1.070000 0.000000 9 C 3.517963 1.522948 2.288645 0.000000 10 H 4.347413 2.275843 2.669287 1.070000 0.000000 11 C 2.781436 1.451548 2.197928 2.521100 3.498966 12 H 3.088845 2.150079 2.473303 3.482847 4.386473 13 H 3.594360 2.133616 2.940729 2.783703 3.755935 14 C 3.675067 2.520943 3.511095 1.451553 2.202651 15 H 4.152168 2.784875 3.781692 2.136033 2.926678 16 H 4.444706 3.481299 4.398463 2.147690 2.482547 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.789688 3.859535 2.645282 0.000000 15 H 2.645092 3.659622 2.097771 1.070000 0.000000 16 H 3.859591 4.929343 3.659844 1.070000 1.747303 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 1.499511 -0.650558 -0.188878 2 1 0 2.328918 -1.041003 0.454268 3 1 0 1.668113 -1.037088 -1.226258 4 6 0 1.502234 0.643335 -0.187206 5 1 0 2.333978 1.028282 0.456224 6 1 0 1.671475 1.032201 -1.223613 7 6 0 -1.251041 0.764894 -0.437893 8 1 0 -1.919623 1.349980 -1.034192 9 6 0 -1.254166 -0.758047 -0.441499 10 1 0 -1.978526 -1.318368 -0.994891 11 6 0 -0.420869 1.394303 0.572874 12 1 0 -0.398688 2.464055 0.566689 13 1 0 -0.589180 1.046813 1.570783 14 6 0 -0.427548 -1.395372 0.567226 15 1 0 -0.589508 -1.050955 1.567250 16 1 0 -0.415690 -2.465247 0.555997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3041354 3.4697710 2.3585339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3523860104 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723766. 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(RHF) = -231.490270137 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0041 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699837. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-02 9.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-12 5.29D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 302 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18775 -11.18702 -11.18016 -11.17962 -11.16890 Alpha occ. eigenvalues -- -11.16838 -1.08188 -1.03987 -0.96444 -0.83635 Alpha occ. eigenvalues -- -0.75075 -0.71930 -0.65529 -0.63002 -0.58013 Alpha occ. eigenvalues -- -0.56904 -0.54805 -0.51798 -0.50118 -0.45121 Alpha occ. eigenvalues -- -0.43504 -0.30812 -0.28952 Alpha virt. eigenvalues -- 0.12664 0.14562 0.27540 0.27942 0.28446 Alpha virt. eigenvalues -- 0.29510 0.29806 0.34918 0.36652 0.39080 Alpha virt. eigenvalues -- 0.39200 0.43904 0.44917 0.45816 0.53518 Alpha virt. eigenvalues -- 0.55842 0.58848 0.79233 0.88828 0.95645 Alpha virt. eigenvalues -- 0.96768 1.00528 1.02061 1.02572 1.04486 Alpha virt. eigenvalues -- 1.09994 1.12120 1.14946 1.17098 1.21146 Alpha virt. eigenvalues -- 1.21900 1.26151 1.30344 1.31479 1.32606 Alpha virt. eigenvalues -- 1.33170 1.36266 1.37222 1.38209 1.41491 Alpha virt. eigenvalues -- 1.41645 1.45650 1.48125 1.56550 1.65537 Alpha virt. eigenvalues -- 1.67768 1.92179 2.01817 2.13054 2.29468 Alpha virt. eigenvalues -- 2.65918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.469616 0.398710 0.404107 0.180209 -0.076955 -0.079748 2 H 0.398710 0.534732 -0.035884 -0.076959 -0.014248 0.006686 3 H 0.404107 -0.035884 0.533739 -0.079839 0.006692 -0.014187 4 C 0.180209 -0.076959 -0.079839 5.469795 0.398588 0.403969 5 H -0.076955 -0.014248 0.006692 0.398588 0.534484 -0.035880 6 H -0.079748 0.006686 -0.014187 0.403969 -0.035880 0.533953 7 C -0.018050 0.000112 0.000498 -0.036734 0.000248 -0.003439 8 H -0.000023 0.000001 0.000014 0.001187 0.000001 -0.000064 9 C -0.036695 0.000265 -0.003479 -0.017478 0.000105 0.000495 10 H 0.001135 0.000001 -0.000058 -0.000023 0.000001 0.000013 11 C -0.017159 0.001436 0.001340 0.175622 -0.005537 -0.006496 12 H 0.000333 -0.000011 -0.000012 -0.004920 -0.000047 0.000174 13 H -0.002224 0.000063 -0.000001 -0.007661 -0.000080 0.000052 14 C 0.177147 -0.005578 -0.006412 -0.017120 0.001437 0.001338 15 H -0.007920 -0.000080 0.000049 -0.002347 0.000065 -0.000001 16 H -0.005042 -0.000038 0.000180 0.000341 -0.000011 -0.000012 7 8 9 10 11 12 1 C -0.018050 -0.000023 -0.036695 0.001135 -0.017159 0.000333 2 H 0.000112 0.000001 0.000265 0.000001 0.001436 -0.000011 3 H 0.000498 0.000014 -0.003479 -0.000058 0.001340 -0.000012 4 C -0.036734 0.001187 -0.017478 -0.000023 0.175622 -0.004920 5 H 0.000248 0.000001 0.000105 0.000001 -0.005537 -0.000047 6 H -0.003439 -0.000064 0.000495 0.000013 -0.006496 0.000174 7 C 5.266795 0.395475 0.491987 -0.029752 0.381493 -0.044065 8 H 0.395475 0.442101 -0.027682 -0.000178 -0.037648 -0.002293 9 C 0.491987 -0.027682 5.265531 0.394730 -0.091086 0.003087 10 H -0.029752 -0.000178 0.394730 0.444380 0.001493 -0.000022 11 C 0.381493 -0.037648 -0.091086 0.001493 5.259391 0.380772 12 H -0.044065 -0.002293 0.003087 -0.000022 0.380772 0.492588 13 H -0.055698 0.002274 -0.004302 0.000019 0.384676 -0.034607 14 C -0.090881 0.001361 0.382510 -0.037187 -0.030978 0.000246 15 H -0.004140 0.000018 -0.055806 0.002324 -0.001043 -0.000025 16 H 0.003135 -0.000020 -0.044608 -0.002321 0.000245 -0.000001 13 14 15 16 1 C -0.002224 0.177147 -0.007920 -0.005042 2 H 0.000063 -0.005578 -0.000080 -0.000038 3 H -0.000001 -0.006412 0.000049 0.000180 4 C -0.007661 -0.017120 -0.002347 0.000341 5 H -0.000080 0.001437 0.000065 -0.000011 6 H 0.000052 0.001338 -0.000001 -0.000012 7 C -0.055698 -0.090881 -0.004140 0.003135 8 H 0.002274 0.001361 0.000018 -0.000020 9 C -0.004302 0.382510 -0.055806 -0.044608 10 H 0.000019 -0.037187 0.002324 -0.002321 11 C 0.384676 -0.030978 -0.001043 0.000245 12 H -0.034607 0.000246 -0.000025 -0.000001 13 H 0.492321 -0.001055 0.004674 -0.000023 14 C -0.001055 5.256012 0.384066 0.380876 15 H 0.004674 0.384066 0.492476 -0.034580 16 H -0.000023 0.380876 -0.034580 0.492863 Mulliken charges: 1 1 C -0.387440 2 H 0.190793 3 H 0.193255 4 C -0.386630 5 H 0.191138 6 H 0.193148 7 C -0.256985 8 H 0.225478 9 C -0.257573 10 H 0.225447 11 C -0.396520 12 H 0.208805 13 H 0.221575 14 C -0.395780 15 H 0.222271 16 H 0.209019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003391 4 C -0.002345 7 C -0.031507 9 C -0.032126 11 C 0.033860 14 C 0.035509 APT charges: 1 1 C -1.018847 2 H 0.533550 3 H 0.474488 4 C -1.016813 5 H 0.534091 6 H 0.474332 7 C -0.596605 8 H 0.618521 9 C -0.612928 10 H 0.622136 11 C -0.998459 12 H 0.548325 13 H 0.444332 14 C -0.999421 15 H 0.445011 16 H 0.548287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010809 4 C -0.008391 7 C 0.021916 9 C 0.009208 11 C -0.005801 14 C -0.006123 Electronic spatial extent (au): = 614.0391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0140 Y= 0.0198 Z= 0.3320 Tot= 0.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5810 YY= -37.8785 ZZ= -38.2004 XY= 0.0450 XZ= 0.0543 YZ= -0.0963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3057 YY= 0.0081 ZZ= -0.3138 XY= 0.0450 XZ= 0.0543 YZ= -0.0963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2360 YYY= 0.1469 ZZZ= 2.8931 XYY= -5.5515 XXY= -0.2290 XXZ= -4.0835 XZZ= -0.4853 YZZ= 0.1736 YYZ= 0.7877 XYZ= 0.1168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.4659 YYYY= -306.9963 ZZZZ= -117.0124 XXXY= 0.7648 XXXZ= 13.6513 YYYX= 0.0250 YYYZ= -0.3022 ZZZX= -5.9706 ZZZY= -0.3388 XXYY= -118.3275 XXZZ= -81.3696 YYZZ= -72.5097 XXYZ= -0.1092 YYXZ= 2.2810 ZZXY= -0.2430 N-N= 2.233523860104D+02 E-N=-9.843236876735D+02 KE= 2.305383519334D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.328 0.032 74.178 4.181 0.040 47.323 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 -0.097469186 0.144309076 -0.071132517 2 1 -0.033095643 -0.007377380 0.008750947 3 1 -0.028183720 -0.014072941 -0.025178773 4 6 0.122505613 -0.131999831 0.052714216 5 1 -0.020087850 -0.023912075 0.016074012 6 1 -0.011201840 -0.035480564 -0.015575123 7 6 -0.064410062 0.064790373 -0.068305734 8 1 0.004512004 0.011382447 0.008788785 9 6 0.060488785 -0.101076568 0.003745132 10 1 0.008332497 0.011429902 0.011691383 11 6 0.002538493 0.032217900 0.041317859 12 1 0.006818605 0.000163245 0.006296781 13 1 0.010505620 0.020262421 -0.013512135 14 6 0.012749559 0.019756951 0.046925848 15 1 0.026341024 0.000745826 -0.004683117 16 1 -0.000343898 0.008861218 0.002082436 ------------------------------------------------------------------- Cartesian Forces: Max 0.144309076 RMS 0.048060248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.183963637 RMS 0.027086986 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10507 -0.00236 0.00291 0.01378 0.01448 Eigenvalues --- 0.01726 0.01824 0.02937 0.03254 0.03318 Eigenvalues --- 0.04199 0.04618 0.04646 0.05077 0.05204 Eigenvalues --- 0.05593 0.05913 0.06212 0.06547 0.07864 Eigenvalues --- 0.09247 0.10169 0.11107 0.11527 0.12117 Eigenvalues --- 0.15731 0.16484 0.21014 0.26155 0.28847 Eigenvalues --- 0.29395 0.29738 0.30270 0.34051 0.34113 Eigenvalues --- 0.40151 0.40317 0.40636 0.40682 0.41061 Eigenvalues --- 0.41226 0.87345 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R10 R12 1 -0.61113 -0.60742 -0.20847 0.17545 0.17465 D39 D42 D37 D34 R3 1 0.12371 0.12078 -0.12055 -0.11876 0.10580 RFO step: Lambda0=4.254075616D-02 Lambda=-1.24724014D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.04574111 RMS(Int)= 0.00241789 Iteration 2 RMS(Cart)= 0.00283553 RMS(Int)= 0.00071369 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00071369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11616 -0.02338 0.00000 -0.02619 -0.02619 2.08997 R2 2.11615 -0.02525 0.00000 -0.02578 -0.02578 2.09037 R3 2.44511 0.18396 0.00000 0.04250 0.04277 2.48788 R4 4.15740 -0.05646 0.00000 0.21803 0.21800 4.37540 R5 2.11614 -0.02338 0.00000 -0.02266 -0.02266 2.09348 R6 2.11615 -0.02523 0.00000 -0.02562 -0.02562 2.09053 R7 4.15740 -0.05635 0.00000 -0.02543 -0.02527 4.13212 R8 2.02201 0.00073 0.00000 0.00104 0.00104 2.02305 R9 2.87795 -0.09849 0.00000 -0.06855 -0.06878 2.80918 R10 2.74303 -0.01360 0.00000 -0.04802 -0.04757 2.69546 R11 2.02201 0.00094 0.00000 0.00154 0.00154 2.02355 R12 2.74304 -0.01294 0.00000 -0.05903 -0.05970 2.68334 R13 2.02201 0.00608 0.00000 0.00414 0.00414 2.02615 R14 2.02201 0.00455 0.00000 0.00141 0.00141 2.02342 R15 2.02201 0.00457 0.00000 0.00062 0.00062 2.02263 R16 2.02201 0.00616 0.00000 0.00271 0.00271 2.02472 A1 1.87568 -0.00177 0.00000 0.02909 0.02714 1.90282 A2 1.92449 0.02965 0.00000 0.04735 0.04618 1.97067 A3 1.91064 -0.00772 0.00000 -0.02301 -0.02235 1.88829 A4 1.92416 0.01611 0.00000 0.02833 0.02640 1.95056 A5 1.91071 -0.01234 0.00000 -0.03221 -0.03126 1.87945 A6 1.91766 -0.02371 0.00000 -0.04859 -0.04904 1.86862 A7 1.92417 0.02982 0.00000 0.03269 0.03223 1.95640 A8 1.92450 0.01603 0.00000 0.02719 0.02770 1.95220 A9 1.91767 -0.02371 0.00000 0.01337 0.01334 1.93100 A10 1.87566 -0.00175 0.00000 0.01772 0.01527 1.89092 A11 1.91071 -0.00795 0.00000 -0.04892 -0.04866 1.86205 A12 1.91063 -0.01221 0.00000 -0.04322 -0.04390 1.86673 A13 2.14624 -0.01406 0.00000 -0.01496 -0.01555 2.13069 A14 2.10403 -0.00091 0.00000 0.00033 -0.00028 2.10375 A15 2.02243 0.01480 0.00000 0.01865 0.01951 2.04194 A16 2.12501 -0.01215 0.00000 -0.01508 -0.01496 2.11005 A17 2.02222 0.01368 0.00000 0.01605 0.01590 2.03812 A18 2.11181 -0.00147 0.00000 0.00168 0.00170 2.11350 A19 1.68237 0.01880 0.00000 0.01851 0.01858 1.70095 A20 1.89774 -0.01553 0.00000 -0.02308 -0.02295 1.87479 A21 1.92715 -0.01363 0.00000 -0.05115 -0.05174 1.87541 A22 2.02789 0.00428 0.00000 0.00663 0.00609 2.03398 A23 2.00274 -0.00581 0.00000 0.02269 0.02342 2.02616 A24 1.91063 0.00950 0.00000 0.01643 0.01503 1.92566 A25 1.68237 0.01909 0.00000 -0.00455 -0.00473 1.67764 A26 1.92284 -0.01352 0.00000 -0.06648 -0.06672 1.85612 A27 1.90202 -0.01584 0.00000 -0.01394 -0.01349 1.88852 A28 2.00640 -0.00583 0.00000 0.02386 0.02281 2.02921 A29 2.02420 0.00423 0.00000 0.02262 0.02219 2.04639 A30 1.91063 0.00948 0.00000 0.02355 0.02167 1.93230 D1 0.00095 -0.00003 0.00000 0.05253 0.05306 0.05401 D2 2.06925 0.02625 0.00000 0.11153 0.11263 2.18189 D3 -2.10644 0.00605 0.00000 0.08381 0.08437 -2.02207 D4 -2.06736 -0.02624 0.00000 -0.03030 -0.03145 -2.09882 D5 0.00094 0.00004 0.00000 0.02870 0.02813 0.02906 D6 2.10843 -0.02016 0.00000 0.00099 -0.00014 2.10830 D7 2.10845 -0.00594 0.00000 0.02291 0.02188 2.13032 D8 -2.10644 0.02034 0.00000 0.08191 0.08145 -2.02498 D9 0.00106 0.00014 0.00000 0.05420 0.05319 0.05425 D10 -3.12947 -0.00016 0.00000 -0.04778 -0.04751 3.10621 D11 1.06682 0.00164 0.00000 -0.04982 -0.04956 1.01726 D12 -1.02972 0.00814 0.00000 -0.02944 -0.02958 -1.05930 D13 -1.07758 -0.01401 0.00000 -0.04479 -0.04508 -1.12266 D14 3.11871 -0.01221 0.00000 -0.04682 -0.04714 3.07157 D15 1.02218 -0.00571 0.00000 -0.02645 -0.02716 0.99502 D16 1.03788 -0.01693 0.00000 -0.06098 -0.06051 0.97737 D17 -1.04901 -0.01513 0.00000 -0.06301 -0.06257 -1.11158 D18 3.13764 -0.00863 0.00000 -0.04264 -0.04259 3.09505 D19 -1.03943 0.01702 0.00000 -0.02751 -0.02838 -1.06782 D20 3.14132 0.00876 0.00000 -0.03574 -0.03581 3.10551 D21 1.04484 0.01512 0.00000 -0.01034 -0.01120 1.03364 D22 3.12827 0.00019 0.00000 -0.04525 -0.04524 3.08303 D23 1.02584 -0.00806 0.00000 -0.05348 -0.05267 0.97317 D24 -1.07065 -0.00170 0.00000 -0.02809 -0.02805 -1.09870 D25 1.07641 0.01408 0.00000 -0.01294 -0.01405 1.06236 D26 -1.02602 0.00582 0.00000 -0.02117 -0.02148 -1.04750 D27 -3.12250 0.01218 0.00000 0.00422 0.00313 -3.11937 D28 -0.07658 0.00141 0.00000 0.01992 0.01995 -0.05663 D29 -2.98591 0.00113 0.00000 0.00690 0.00669 -2.97922 D30 2.91036 0.00027 0.00000 0.04964 0.04998 2.96034 D31 0.00103 -0.00001 0.00000 0.03662 0.03672 0.03775 D32 -2.17148 0.00894 0.00000 0.04473 0.04453 -2.12695 D33 -0.17248 0.00343 0.00000 0.03105 0.03092 -0.14156 D34 2.08732 0.01605 0.00000 0.08540 0.08562 2.17294 D35 1.12074 0.01136 0.00000 0.01730 0.01649 1.13723 D36 3.11974 0.00585 0.00000 0.00362 0.00288 3.12262 D37 -0.90365 0.01846 0.00000 0.05797 0.05758 -0.84607 D38 -1.12186 -0.01136 0.00000 -0.00304 -0.00205 -1.12390 D39 0.89882 -0.01814 0.00000 -0.07421 -0.07442 0.82439 D40 -3.12456 -0.00560 0.00000 0.00801 0.00888 -3.11569 D41 2.25010 -0.01008 0.00000 -0.01352 -0.01295 2.23715 D42 -2.01241 -0.01686 0.00000 -0.08470 -0.08533 -2.09773 D43 0.24740 -0.00432 0.00000 -0.00247 -0.00203 0.24537 Item Value Threshold Converged? Maximum Force 0.183964 0.000450 NO RMS Force 0.027087 0.000300 NO Maximum Displacement 0.146725 0.001800 NO RMS Displacement 0.046743 0.001200 NO Predicted change in Energy=-2.824787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673947 1.347665 -0.748351 2 1 0 -0.268709 1.770519 -1.686503 3 1 0 -0.787993 2.160109 -0.006358 4 6 0 0.052088 0.355348 -0.277795 5 1 0 0.958750 0.176236 -0.888656 6 1 0 0.366480 0.534765 0.767566 7 6 0 -2.132188 -1.092693 0.592614 8 1 0 -2.324421 -1.629245 1.498836 9 6 0 -3.021523 -0.000041 0.118235 10 1 0 -3.917268 0.249526 0.649272 11 6 0 -1.090890 -1.508736 -0.288951 12 1 0 -0.442732 -2.284775 0.067772 13 1 0 -1.380319 -1.701920 -1.301575 14 6 0 -2.781790 0.497433 -1.189947 15 1 0 -2.655803 -0.235510 -1.959705 16 1 0 -3.402540 1.301642 -1.530371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105963 0.000000 3 H 1.106176 1.801201 0.000000 4 C 1.316527 2.022395 2.009124 0.000000 5 H 2.014356 2.164475 2.786631 1.107822 0.000000 6 H 2.010298 2.820108 2.138576 1.106261 1.795105 7 C 3.143247 4.106691 3.570203 2.761430 3.654893 8 H 4.078713 5.092222 4.357227 3.569709 4.442870 9 C 2.842251 3.737638 3.109731 3.119331 4.109437 10 H 3.698430 4.591431 3.724585 4.077553 5.113330 11 C 2.922998 3.658230 3.692158 2.186626 2.720258 12 H 3.730165 4.421896 4.458889 2.708230 2.989228 13 H 3.178834 3.666289 4.116274 2.707816 3.028071 14 C 2.315362 2.860574 2.853173 2.980448 3.766375 15 H 2.810974 3.130017 3.611546 3.242007 3.792318 16 H 2.838819 3.172557 3.145701 3.794585 4.549636 6 7 8 9 10 6 H 0.000000 7 C 2.987067 0.000000 8 H 3.529680 1.070551 0.000000 9 C 3.490875 1.486553 2.246401 0.000000 10 H 4.294863 2.234115 2.605513 1.070814 0.000000 11 C 2.723244 1.426376 2.175386 2.483808 3.458346 12 H 3.015683 2.133255 2.453246 3.445681 4.339726 13 H 3.512181 2.127068 2.956165 2.757862 3.748340 14 C 3.707405 2.475481 3.458540 1.419962 2.175659 15 H 4.143130 2.742857 3.743503 2.122976 2.938250 16 H 4.480416 3.442921 4.350694 2.134820 2.474416 11 12 13 14 15 11 C 0.000000 12 H 1.072192 0.000000 13 H 1.070746 1.758948 0.000000 14 C 2.774104 3.846261 2.610314 0.000000 15 H 2.619442 3.634258 2.051915 1.070330 0.000000 16 H 3.844877 4.917002 3.628101 1.071435 1.762039 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 1.518577 -0.749358 -0.177586 2 1 0 2.263634 -1.191598 0.509776 3 1 0 1.665312 -1.172512 -1.189038 4 6 0 1.550271 0.566730 -0.189848 5 1 0 2.357524 0.970087 0.452737 6 1 0 1.687153 0.965825 -1.212491 7 6 0 -1.189187 0.828606 -0.418509 8 1 0 -1.802818 1.460231 -1.027267 9 6 0 -1.309315 -0.652828 -0.446103 10 1 0 -2.056263 -1.132868 -1.044663 11 6 0 -0.327572 1.390006 0.569925 12 1 0 -0.232373 2.457962 0.571686 13 1 0 -0.456847 1.026362 1.568697 14 6 0 -0.591053 -1.371452 0.545850 15 1 0 -0.683008 -1.012967 1.550160 16 1 0 -0.652642 -2.440753 0.518034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3625500 3.4050167 2.3326940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5125362697 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999430 -0.004072 0.003961 0.033263 Ang= -3.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723773. 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(RHF) = -231.518486638 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0036 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 -0.057399004 0.100981317 -0.050489248 2 1 -0.026373808 -0.007689306 0.005193791 3 1 -0.025394840 -0.011687883 -0.018526336 4 6 0.085703150 -0.089055013 0.039112626 5 1 -0.018488594 -0.019370030 0.009378008 6 1 -0.011320561 -0.028037672 -0.011317365 7 6 -0.053899276 0.047107812 -0.052726225 8 1 0.006039274 0.011248992 0.008773638 9 6 0.043933628 -0.083656870 0.000597337 10 1 0.009011442 0.013017066 0.010773017 11 6 0.002644072 0.018518356 0.034578124 12 1 0.004996002 0.000360576 0.004471751 13 1 0.011470596 0.019599190 -0.010305616 14 6 0.003960007 0.018514005 0.032695655 15 1 0.025325718 0.003848398 -0.003908670 16 1 -0.000207809 0.006301064 0.001699512 ------------------------------------------------------------------- Cartesian Forces: Max 0.100981317 RMS 0.034879120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126500302 RMS 0.019736614 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10659 -0.00119 0.00291 0.01380 0.01449 Eigenvalues --- 0.01751 0.01830 0.02935 0.03253 0.03317 Eigenvalues --- 0.04196 0.04609 0.04631 0.05055 0.05224 Eigenvalues --- 0.05586 0.05910 0.06201 0.06545 0.07835 Eigenvalues --- 0.09202 0.10166 0.11116 0.11526 0.12110 Eigenvalues --- 0.15685 0.16566 0.21004 0.26146 0.28847 Eigenvalues --- 0.29394 0.29738 0.30298 0.34105 0.34244 Eigenvalues --- 0.40151 0.40316 0.40635 0.40683 0.41061 Eigenvalues --- 0.41224 0.87078 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 0.60788 0.60758 0.21486 -0.17261 -0.17259 D39 D42 D37 D34 R3 1 -0.12693 -0.12444 0.12162 0.12065 -0.10188 RFO step: Lambda0=2.464288803D-02 Lambda=-8.90884873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.04959944 RMS(Int)= 0.00202811 Iteration 2 RMS(Cart)= 0.00197029 RMS(Int)= 0.00084271 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00084271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08997 -0.01701 0.00000 -0.02057 -0.02057 2.06940 R2 2.09037 -0.01839 0.00000 -0.02361 -0.02361 2.06676 R3 2.48788 0.12650 0.00000 0.02970 0.02986 2.51774 R4 4.37540 -0.04322 0.00000 -0.05852 -0.05839 4.31701 R5 2.09348 -0.01717 0.00000 -0.02453 -0.02453 2.06895 R6 2.09053 -0.01846 0.00000 -0.02384 -0.02384 2.06669 R7 4.13212 -0.04357 0.00000 0.20464 0.20461 4.33673 R8 2.02305 0.00070 0.00000 0.00156 0.00156 2.02461 R9 2.80918 -0.07392 0.00000 -0.06886 -0.06902 2.74016 R10 2.69546 -0.00848 0.00000 -0.05403 -0.05470 2.64076 R11 2.02355 0.00084 0.00000 0.00108 0.00108 2.02463 R12 2.68334 -0.00727 0.00000 -0.04023 -0.03972 2.64362 R13 2.02615 0.00425 0.00000 0.00159 0.00159 2.02774 R14 2.02342 0.00311 0.00000 0.00005 0.00005 2.02347 R15 2.02263 0.00316 0.00000 0.00075 0.00075 2.02338 R16 2.02472 0.00431 0.00000 0.00327 0.00327 2.02799 A1 1.90282 -0.00079 0.00000 0.02030 0.01731 1.92013 A2 1.97067 0.02135 0.00000 0.02946 0.02909 1.99976 A3 1.88829 -0.00727 0.00000 -0.05622 -0.05591 1.83238 A4 1.95056 0.01105 0.00000 0.02531 0.02602 1.97658 A5 1.87945 -0.01140 0.00000 -0.04818 -0.04887 1.83058 A6 1.86862 -0.01536 0.00000 0.02201 0.02172 1.89033 A7 1.95640 0.02209 0.00000 0.04640 0.04506 2.00146 A8 1.95220 0.01166 0.00000 0.02629 0.02419 1.97640 A9 1.93100 -0.01603 0.00000 -0.04447 -0.04522 1.88579 A10 1.89092 -0.00097 0.00000 0.03198 0.02971 1.92063 A11 1.86205 -0.00768 0.00000 -0.02758 -0.02676 1.83529 A12 1.86673 -0.01122 0.00000 -0.03769 -0.03667 1.83006 A13 2.13069 -0.01024 0.00000 -0.01610 -0.01614 2.11454 A14 2.10375 -0.00094 0.00000 0.00053 0.00045 2.10419 A15 2.04194 0.01136 0.00000 0.01779 0.01777 2.05971 A16 2.11005 -0.00862 0.00000 -0.00630 -0.00722 2.10283 A17 2.03812 0.01073 0.00000 0.01873 0.01963 2.05775 A18 2.11350 -0.00150 0.00000 -0.00279 -0.00380 2.10970 A19 1.70095 0.01329 0.00000 -0.00160 -0.00190 1.69905 A20 1.87479 -0.01102 0.00000 -0.01411 -0.01363 1.86116 A21 1.87541 -0.01400 0.00000 -0.07852 -0.07867 1.79674 A22 2.03398 0.00400 0.00000 0.02472 0.02415 2.05813 A23 2.02616 -0.00237 0.00000 0.02586 0.02456 2.05072 A24 1.92566 0.00694 0.00000 0.02213 0.01971 1.94537 A25 1.67764 0.01400 0.00000 0.02329 0.02351 1.70115 A26 1.85612 -0.01430 0.00000 -0.06461 -0.06533 1.79079 A27 1.88852 -0.01138 0.00000 -0.02261 -0.02249 1.86604 A28 2.02921 -0.00271 0.00000 0.02401 0.02474 2.05395 A29 2.04639 0.00392 0.00000 0.00883 0.00816 2.05455 A30 1.93230 0.00697 0.00000 0.01461 0.01272 1.94503 D1 0.05401 0.00006 0.00000 -0.05712 -0.05771 -0.00370 D2 2.18189 0.02330 0.00000 0.03726 0.03846 2.22035 D3 -2.02207 0.00607 0.00000 -0.02280 -0.02175 -2.04381 D4 -2.09882 -0.02352 0.00000 -0.12570 -0.12688 -2.22570 D5 0.02906 -0.00028 0.00000 -0.03132 -0.03071 -0.00165 D6 2.10830 -0.01752 0.00000 -0.09137 -0.09092 2.01737 D7 2.13032 -0.00645 0.00000 -0.09485 -0.09549 2.03484 D8 -2.02498 0.01679 0.00000 -0.00047 0.00068 -2.02430 D9 0.05425 -0.00045 0.00000 -0.06052 -0.05953 -0.00528 D10 3.10621 -0.00086 0.00000 0.04262 0.04240 -3.13457 D11 1.01726 0.00064 0.00000 0.02614 0.02603 1.04328 D12 -1.05930 0.00605 0.00000 0.05548 0.05432 -1.00498 D13 -1.12266 -0.01181 0.00000 0.01067 0.01202 -1.11064 D14 3.07157 -0.01031 0.00000 -0.00582 -0.00436 3.06722 D15 0.99502 -0.00490 0.00000 0.02353 0.02393 1.01895 D16 0.97737 -0.01337 0.00000 0.02653 0.02749 1.00486 D17 -1.11158 -0.01187 0.00000 0.01005 0.01111 -1.10047 D18 3.09505 -0.00646 0.00000 0.03939 0.03940 3.13445 D19 -1.06782 0.01325 0.00000 0.07321 0.07261 -0.99521 D20 3.10551 0.00669 0.00000 0.05148 0.05152 -3.12616 D21 1.03364 0.01179 0.00000 0.07458 0.07403 1.10766 D22 3.08303 0.00061 0.00000 0.06031 0.05997 -3.14019 D23 0.97317 -0.00594 0.00000 0.03858 0.03888 1.01205 D24 -1.09870 -0.00084 0.00000 0.06167 0.06139 -1.03731 D25 1.06236 0.01083 0.00000 0.05495 0.05512 1.11749 D26 -1.04750 0.00428 0.00000 0.03322 0.03403 -1.01346 D27 -3.11937 0.00938 0.00000 0.05632 0.05654 -3.06283 D28 -0.05663 0.00138 0.00000 -0.01330 -0.01320 -0.06983 D29 -2.97922 -0.00157 0.00000 -0.06145 -0.06181 -3.04103 D30 2.96034 0.00301 0.00000 0.00711 0.00750 2.96784 D31 0.03775 0.00005 0.00000 -0.04104 -0.04111 -0.00336 D32 -2.12695 0.00695 0.00000 0.01367 0.01309 -2.11386 D33 -0.14156 0.00347 0.00000 0.00509 0.00463 -0.13693 D34 2.17294 0.01629 0.00000 0.09719 0.09799 2.27093 D35 1.13723 0.00607 0.00000 -0.00512 -0.00621 1.13102 D36 3.12262 0.00259 0.00000 -0.01370 -0.01468 3.10794 D37 -0.84607 0.01542 0.00000 0.07840 0.07868 -0.76738 D38 -1.12390 -0.00596 0.00000 -0.00934 -0.00836 -1.13226 D39 0.82439 -0.01533 0.00000 -0.06332 -0.06296 0.76143 D40 -3.11569 -0.00250 0.00000 -0.00006 0.00071 -3.11498 D41 2.23715 -0.00797 0.00000 -0.05713 -0.05673 2.18043 D42 -2.09773 -0.01735 0.00000 -0.11111 -0.11133 -2.20907 D43 0.24537 -0.00451 0.00000 -0.04785 -0.04767 0.19771 Item Value Threshold Converged? Maximum Force 0.126500 0.000450 NO RMS Force 0.019737 0.000300 NO Maximum Displacement 0.204200 0.001800 NO RMS Displacement 0.049823 0.001200 NO Predicted change in Energy=-2.505520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687014 1.365392 -0.735864 2 1 0 -0.365895 1.820785 -1.678572 3 1 0 -0.864260 2.141852 0.013690 4 6 0 0.099269 0.382480 -0.299117 5 1 0 0.956322 0.162087 -0.943758 6 1 0 0.432800 0.522937 0.732911 7 6 0 -2.154580 -1.096268 0.580220 8 1 0 -2.357560 -1.591792 1.508176 9 6 0 -3.005456 -0.024749 0.100178 10 1 0 -3.891675 0.247569 0.637142 11 6 0 -1.135327 -1.551646 -0.260357 12 1 0 -0.486734 -2.322784 0.108518 13 1 0 -1.376426 -1.703057 -1.292588 14 6 0 -2.751524 0.491473 -1.175001 15 1 0 -2.547745 -0.205173 -1.962154 16 1 0 -3.367001 1.301214 -1.517340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095079 0.000000 3 H 1.093681 1.793098 0.000000 4 C 1.332330 2.046459 2.030179 0.000000 5 H 2.047367 2.244880 2.854942 1.094840 0.000000 6 H 2.030028 2.852643 2.195571 1.093643 1.793183 7 C 3.153664 4.100090 3.531474 2.835447 3.685604 8 H 4.070796 5.076197 4.289934 3.633189 4.479942 9 C 2.829599 3.679298 3.047353 3.156673 4.101267 10 H 3.661219 4.502074 3.625223 4.101513 5.099963 11 C 2.989348 3.738536 3.713558 2.294901 2.789070 12 H 3.788896 4.514140 4.481573 2.797859 3.060111 13 H 3.193840 3.686139 4.092921 2.741190 3.007018 14 C 2.284465 2.777028 2.774618 2.984304 3.729623 15 H 2.726313 2.990886 3.499515 3.180835 3.667492 16 H 2.792339 3.050015 3.051956 3.787237 4.507519 6 7 8 9 10 6 H 0.000000 7 C 3.056088 0.000000 8 H 3.585976 1.071376 0.000000 9 C 3.538632 1.450029 2.204053 0.000000 10 H 4.334292 2.196961 2.548618 1.071388 0.000000 11 C 2.783793 1.397431 2.150157 2.441061 3.411764 12 H 3.055084 2.123335 2.448138 3.409544 4.298811 13 H 3.511552 2.116867 2.969728 2.722178 3.722268 14 C 3.712282 2.440914 3.419742 1.398945 2.154831 15 H 4.083769 2.722553 3.741935 2.120205 2.960991 16 H 4.484176 3.408466 4.306065 2.122559 2.455045 11 12 13 14 15 11 C 0.000000 12 H 1.073031 0.000000 13 H 1.070773 1.771641 0.000000 14 C 2.760978 3.833632 2.592428 0.000000 15 H 2.589213 3.608286 2.015927 1.070725 0.000000 16 H 3.833951 4.906395 3.610892 1.073168 1.771508 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 1.564779 -0.663707 -0.185000 2 1 0 2.286520 -1.122246 0.499128 3 1 0 1.672616 -1.092456 -1.185341 4 6 0 1.566495 0.668615 -0.180854 5 1 0 2.286154 1.122617 0.508093 6 1 0 1.677093 1.103100 -1.178374 7 6 0 -1.258451 0.722057 -0.418730 8 1 0 -1.903181 1.274890 -1.071835 9 6 0 -1.254348 -0.727966 -0.419582 10 1 0 -1.944819 -1.273064 -1.031129 11 6 0 -0.490758 1.379990 0.545938 12 1 0 -0.469760 2.452622 0.525547 13 1 0 -0.532578 1.007965 1.549134 14 6 0 -0.478070 -1.380957 0.543768 15 1 0 -0.512534 -1.007862 1.546795 16 1 0 -0.457384 -2.453757 0.524745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4137407 3.3689308 2.3145023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9747878464 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.004741 0.001369 -0.035449 Ang= 4.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723725. 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(RHF) = -231.543486405 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0029 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 -0.034213137 0.068690641 -0.030756941 2 1 -0.020884216 -0.008699115 0.001312466 3 1 -0.021503700 -0.009488528 -0.012155002 4 6 0.060899166 -0.050450775 0.022431233 5 1 -0.014461996 -0.016736898 0.004836120 6 1 -0.010175481 -0.023908518 -0.005652360 7 6 -0.039286179 0.027097847 -0.037291647 8 1 0.007308928 0.010563408 0.008050223 9 6 0.023558737 -0.060107499 -0.002116088 10 1 0.009114347 0.013151140 0.009950953 11 6 0.004896610 0.005210373 0.024996225 12 1 0.003321957 0.000497493 0.003351883 13 1 0.012455168 0.018145115 -0.007610870 14 6 -0.003807004 0.016223346 0.020974295 15 1 0.022853033 0.005551768 -0.001653433 16 1 -0.000076232 0.004260201 0.001332942 ------------------------------------------------------------------- Cartesian Forces: Max 0.068690641 RMS 0.023710636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084771905 RMS 0.013711964 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10862 -0.00126 0.00291 0.01382 0.01448 Eigenvalues --- 0.01818 0.01857 0.02932 0.03250 0.03310 Eigenvalues --- 0.04187 0.04523 0.04583 0.04942 0.05214 Eigenvalues --- 0.05569 0.05905 0.06067 0.06531 0.07758 Eigenvalues --- 0.09112 0.10164 0.11151 0.11520 0.12083 Eigenvalues --- 0.15603 0.16802 0.20987 0.26249 0.28847 Eigenvalues --- 0.29395 0.29737 0.30352 0.34097 0.34718 Eigenvalues --- 0.40150 0.40315 0.40635 0.40686 0.41060 Eigenvalues --- 0.41221 0.86726 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R10 R12 1 0.60659 0.59629 0.23348 -0.16897 -0.16794 D39 D42 D37 D34 D4 1 -0.12974 -0.12880 0.12691 0.12656 -0.10649 RFO step: Lambda0=1.049871778D-02 Lambda=-6.26800732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.05787173 RMS(Int)= 0.00234779 Iteration 2 RMS(Cart)= 0.00229369 RMS(Int)= 0.00110225 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00110225 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06940 -0.01087 0.00000 -0.01526 -0.01526 2.05413 R2 2.06676 -0.01158 0.00000 -0.01700 -0.01700 2.04976 R3 2.51774 0.08477 0.00000 0.02578 0.02573 2.54347 R4 4.31701 -0.03132 0.00000 -0.12542 -0.12551 4.19150 R5 2.06895 -0.01080 0.00000 -0.01780 -0.01780 2.05114 R6 2.06669 -0.01151 0.00000 -0.01742 -0.01742 2.04926 R7 4.33673 -0.03132 0.00000 0.15958 0.15962 4.49635 R8 2.02461 0.00070 0.00000 0.00181 0.00181 2.02642 R9 2.74016 -0.04393 0.00000 -0.02217 -0.02209 2.71806 R10 2.64076 -0.00214 0.00000 -0.03369 -0.03395 2.60681 R11 2.02463 0.00079 0.00000 0.00109 0.00109 2.02572 R12 2.64362 -0.00250 0.00000 -0.02290 -0.02258 2.62104 R13 2.02774 0.00280 0.00000 0.00046 0.00046 2.02819 R14 2.02347 0.00197 0.00000 -0.00042 -0.00042 2.02305 R15 2.02338 0.00195 0.00000 0.00023 0.00023 2.02361 R16 2.02799 0.00283 0.00000 0.00223 0.00223 2.03022 A1 1.92013 -0.00024 0.00000 0.02154 0.01659 1.93672 A2 1.99976 0.01544 0.00000 0.03555 0.03550 2.03527 A3 1.83238 -0.00762 0.00000 -0.07346 -0.07323 1.75915 A4 1.97658 0.00798 0.00000 0.02936 0.02996 2.00654 A5 1.83058 -0.01086 0.00000 -0.06357 -0.06379 1.76679 A6 1.89033 -0.00877 0.00000 0.03303 0.03210 1.92243 A7 2.00146 0.01541 0.00000 0.04640 0.04449 2.04595 A8 1.97640 0.00793 0.00000 0.03148 0.02881 2.00521 A9 1.88579 -0.00872 0.00000 -0.03339 -0.03420 1.85158 A10 1.92063 -0.00019 0.00000 0.03506 0.03125 1.95188 A11 1.83529 -0.00774 0.00000 -0.03825 -0.03701 1.79828 A12 1.83006 -0.01079 0.00000 -0.05989 -0.05883 1.77123 A13 2.11454 -0.00711 0.00000 -0.01518 -0.01559 2.09895 A14 2.10419 -0.00125 0.00000 -0.00046 -0.00084 2.10335 A15 2.05971 0.00868 0.00000 0.01867 0.01900 2.07870 A16 2.10283 -0.00572 0.00000 -0.00614 -0.00712 2.09571 A17 2.05775 0.00822 0.00000 0.01771 0.01820 2.07595 A18 2.10970 -0.00174 0.00000 -0.00250 -0.00359 2.10612 A19 1.69905 0.00816 0.00000 -0.00487 -0.00546 1.69360 A20 1.86116 -0.00694 0.00000 -0.00743 -0.00685 1.85431 A21 1.79674 -0.01354 0.00000 -0.09408 -0.09397 1.70277 A22 2.05813 0.00366 0.00000 0.02433 0.02345 2.08158 A23 2.05072 -0.00032 0.00000 0.02247 0.02038 2.07110 A24 1.94537 0.00467 0.00000 0.02533 0.02273 1.96810 A25 1.70115 0.00836 0.00000 0.02522 0.02544 1.72658 A26 1.79079 -0.01342 0.00000 -0.07721 -0.07793 1.71285 A27 1.86604 -0.00717 0.00000 -0.02088 -0.02065 1.84538 A28 2.05395 -0.00031 0.00000 0.02135 0.02168 2.07564 A29 2.05455 0.00360 0.00000 0.00997 0.00937 2.06392 A30 1.94503 0.00467 0.00000 0.01764 0.01548 1.96050 D1 -0.00370 -0.00003 0.00000 -0.06031 -0.06095 -0.06465 D2 2.22035 0.02065 0.00000 0.05933 0.06090 2.28125 D3 -2.04381 0.00638 0.00000 -0.01744 -0.01665 -2.06046 D4 -2.22570 -0.02062 0.00000 -0.14885 -0.15037 -2.37607 D5 -0.00165 0.00005 0.00000 -0.02921 -0.02852 -0.03017 D6 2.01737 -0.01421 0.00000 -0.10599 -0.10607 1.91131 D7 2.03484 -0.00625 0.00000 -0.10856 -0.10964 1.92520 D8 -2.02430 0.01442 0.00000 0.01109 0.01221 -2.01209 D9 -0.00528 0.00016 0.00000 -0.06569 -0.06533 -0.07061 D10 -3.13457 -0.00088 0.00000 0.05177 0.05067 -3.08391 D11 1.04328 0.00045 0.00000 0.04253 0.04181 1.08509 D12 -1.00498 0.00429 0.00000 0.06665 0.06478 -0.94020 D13 -1.11064 -0.00903 0.00000 0.01742 0.01912 -1.09152 D14 3.06722 -0.00770 0.00000 0.00819 0.01026 3.07748 D15 1.01895 -0.00386 0.00000 0.03231 0.03323 1.05218 D16 1.00486 -0.01012 0.00000 0.03385 0.03445 1.03932 D17 -1.10047 -0.00879 0.00000 0.02462 0.02559 -1.07487 D18 3.13445 -0.00495 0.00000 0.04873 0.04856 -3.10017 D19 -0.99521 0.01015 0.00000 0.08360 0.08252 -0.91269 D20 -3.12616 0.00495 0.00000 0.06153 0.06148 -3.06468 D21 1.10766 0.00875 0.00000 0.07905 0.07862 1.18628 D22 -3.14019 0.00098 0.00000 0.06823 0.06777 -3.07242 D23 1.01205 -0.00422 0.00000 0.04616 0.04673 1.05878 D24 -1.03731 -0.00042 0.00000 0.06368 0.06387 -0.97345 D25 1.11749 0.00916 0.00000 0.07112 0.07067 1.18816 D26 -1.01346 0.00397 0.00000 0.04904 0.04964 -0.96383 D27 -3.06283 0.00776 0.00000 0.06657 0.06677 -2.99606 D28 -0.06983 0.00123 0.00000 -0.01668 -0.01641 -0.08623 D29 -3.04103 -0.00357 0.00000 -0.07588 -0.07593 -3.11696 D30 2.96784 0.00470 0.00000 0.01645 0.01703 2.98487 D31 -0.00336 -0.00010 0.00000 -0.04275 -0.04250 -0.04586 D32 -2.11386 0.00494 0.00000 0.00725 0.00692 -2.10694 D33 -0.13693 0.00319 0.00000 0.00428 0.00387 -0.13306 D34 2.27093 0.01604 0.00000 0.11318 0.11416 2.38508 D35 1.13102 0.00186 0.00000 -0.02475 -0.02569 1.10533 D36 3.10794 0.00011 0.00000 -0.02771 -0.02873 3.07921 D37 -0.76738 0.01295 0.00000 0.08118 0.08155 -0.68583 D38 -1.13226 -0.00176 0.00000 0.00276 0.00393 -1.12833 D39 0.76143 -0.01259 0.00000 -0.06598 -0.06573 0.69570 D40 -3.11498 0.00016 0.00000 0.00798 0.00870 -3.10629 D41 2.18043 -0.00618 0.00000 -0.05632 -0.05562 2.12481 D42 -2.20907 -0.01701 0.00000 -0.12506 -0.12528 -2.33435 D43 0.19771 -0.00426 0.00000 -0.05110 -0.05085 0.14685 Item Value Threshold Converged? Maximum Force 0.084772 0.000450 NO RMS Force 0.013712 0.000300 NO Maximum Displacement 0.240709 0.001800 NO RMS Displacement 0.057957 0.001200 NO Predicted change in Energy=-2.305162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717348 1.368797 -0.724601 2 1 0 -0.493272 1.857709 -1.669231 3 1 0 -0.966000 2.096970 0.039912 4 6 0 0.129539 0.399258 -0.331732 5 1 0 0.933187 0.136170 -1.012223 6 1 0 0.479171 0.485538 0.691150 7 6 0 -2.169300 -1.105135 0.574108 8 1 0 -2.380893 -1.555279 1.524108 9 6 0 -2.993454 -0.035182 0.079348 10 1 0 -3.868962 0.263148 0.621186 11 6 0 -1.158841 -1.598262 -0.225091 12 1 0 -0.505710 -2.356435 0.162863 13 1 0 -1.340141 -1.705165 -1.274750 14 6 0 -2.713025 0.507293 -1.165977 15 1 0 -2.422919 -0.146985 -1.962517 16 1 0 -3.314837 1.327882 -1.510469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087001 0.000000 3 H 1.084686 1.789381 0.000000 4 C 1.345946 2.074579 2.054398 0.000000 5 H 2.079991 2.330267 2.925515 1.085419 0.000000 6 H 2.053328 2.898258 2.260386 1.084423 1.797128 7 C 3.148833 4.076774 3.462192 2.892820 3.699015 8 H 4.046516 5.040735 4.188518 3.683290 4.503010 9 C 2.792516 3.590470 2.942482 3.179750 4.079142 10 H 3.600871 4.379945 3.482524 4.112736 5.073933 11 C 3.041030 3.804242 3.709738 2.379366 2.829207 12 H 3.835327 4.595185 4.478817 2.870890 3.108751 13 H 3.184302 3.683324 4.040365 2.734565 2.937254 14 C 2.218046 2.646542 2.652044 2.964424 3.668274 15 H 2.595960 2.797920 3.341807 3.077806 3.499527 16 H 2.714077 2.875265 2.917570 3.757059 4.440061 6 7 8 9 10 6 H 0.000000 7 C 3.091656 0.000000 8 H 3.610916 1.072334 0.000000 9 C 3.564347 1.438338 2.184778 0.000000 10 H 4.354379 2.182491 2.517199 1.071963 0.000000 11 C 2.804425 1.379464 2.134234 2.429342 3.394965 12 H 3.053831 2.121887 2.451764 3.403535 4.287626 13 H 3.460324 2.113247 2.989855 2.712170 3.723408 14 C 3.693170 2.433815 3.406035 1.386995 2.142371 15 H 3.982984 2.723388 3.760533 2.123022 2.989109 16 H 4.466673 3.402541 4.288767 2.118667 2.446358 11 12 13 14 15 11 C 0.000000 12 H 1.073272 0.000000 13 H 1.070552 1.785261 0.000000 14 C 2.781028 3.852141 2.606072 0.000000 15 H 2.592826 3.615881 2.018256 1.070849 0.000000 16 H 3.855234 4.925994 3.626894 1.074346 1.781880 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 1.584728 -0.570658 -0.203889 2 1 0 2.289380 -1.054505 0.467625 3 1 0 1.629731 -1.008851 -1.195103 4 6 0 1.554110 0.774696 -0.178347 5 1 0 2.186538 1.272026 0.550235 6 1 0 1.607957 1.251002 -1.151079 7 6 0 -1.325106 0.615119 -0.408695 8 1 0 -1.998628 1.081548 -1.100586 9 6 0 -1.191296 -0.816709 -0.380800 10 1 0 -1.821841 -1.427266 -0.996216 11 6 0 -0.640775 1.371124 0.520320 12 1 0 -0.692514 2.441784 0.466250 13 1 0 -0.571574 1.010005 1.525748 14 6 0 -0.334301 -1.392854 0.545144 15 1 0 -0.295595 -0.989266 1.536272 16 1 0 -0.217619 -2.460791 0.534458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4181139 3.3843664 2.3039889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3981355964 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 0.005675 -0.003742 -0.037407 Ang= 4.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723842. 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(RHF) = -231.565986120 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0026 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 -0.017053101 0.045857460 -0.016601048 2 1 -0.014934984 -0.009018577 -0.000988702 3 1 -0.015008393 -0.007476192 -0.007361114 4 6 0.039350301 -0.024867345 0.011927183 5 1 -0.010835079 -0.012639746 0.001728838 6 1 -0.008457595 -0.019110083 -0.002477411 7 6 -0.031067281 0.017248015 -0.027742810 8 1 0.007276604 0.009447620 0.006608110 9 6 0.013103431 -0.045974906 -0.003181575 10 1 0.008754473 0.011696720 0.008769286 11 6 0.004296209 0.001140132 0.016462473 12 1 0.001683437 0.000332887 0.002473829 13 1 0.011595803 0.015112548 -0.004951562 14 6 -0.006415680 0.010250864 0.013942310 15 1 0.017781141 0.005466476 0.000350532 16 1 -0.000069286 0.002534127 0.001041661 ------------------------------------------------------------------- Cartesian Forces: Max 0.045974906 RMS 0.016155305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050435700 RMS 0.009162194 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10735 0.00134 0.00468 0.01381 0.01446 Eigenvalues --- 0.01804 0.01991 0.02928 0.03246 0.03318 Eigenvalues --- 0.04165 0.04481 0.04529 0.04938 0.05251 Eigenvalues --- 0.05567 0.05891 0.06051 0.06536 0.07696 Eigenvalues --- 0.09063 0.10160 0.11097 0.11471 0.12014 Eigenvalues --- 0.15390 0.16643 0.20955 0.26007 0.28846 Eigenvalues --- 0.29395 0.29736 0.30376 0.34075 0.34629 Eigenvalues --- 0.40150 0.40313 0.40635 0.40686 0.41060 Eigenvalues --- 0.41220 0.86669 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.61331 -0.59684 -0.22731 0.16735 0.16582 D39 D37 D34 D42 D2 1 0.12916 -0.12860 -0.12588 0.12476 -0.10996 RFO step: Lambda0=4.168312049D-03 Lambda=-4.23635150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.05633484 RMS(Int)= 0.00346439 Iteration 2 RMS(Cart)= 0.00277143 RMS(Int)= 0.00178898 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00178897 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00628 0.00000 -0.01902 -0.01902 2.03511 R2 2.04976 -0.00677 0.00000 -0.01892 -0.01892 2.03084 R3 2.54347 0.05044 0.00000 0.02522 0.02484 2.56831 R4 4.19150 -0.01955 0.00000 0.03789 0.03783 4.22933 R5 2.05114 -0.00604 0.00000 -0.01664 -0.01664 2.03450 R6 2.04926 -0.00658 0.00000 -0.01933 -0.01933 2.02993 R7 4.49635 -0.02208 0.00000 -0.04053 -0.04071 4.45564 R8 2.02642 0.00045 0.00000 0.00175 0.00175 2.02817 R9 2.71806 -0.03111 0.00000 -0.06185 -0.06147 2.65659 R10 2.60681 0.00006 0.00000 -0.02428 -0.02410 2.58271 R11 2.02572 0.00054 0.00000 0.00170 0.00170 2.02741 R12 2.62104 -0.00155 0.00000 -0.03424 -0.03403 2.58701 R13 2.02819 0.00168 0.00000 0.00081 0.00081 2.02900 R14 2.02305 0.00138 0.00000 -0.00016 -0.00016 2.02289 R15 2.02361 0.00122 0.00000 -0.00060 -0.00060 2.02301 R16 2.03022 0.00164 0.00000 0.00045 0.00045 2.03067 A1 1.93672 -0.00037 0.00000 0.03707 0.03025 1.96698 A2 2.03527 0.01027 0.00000 0.05342 0.05034 2.08560 A3 1.75915 -0.00581 0.00000 -0.07792 -0.07620 1.68295 A4 2.00654 0.00509 0.00000 0.03355 0.03052 2.03707 A5 1.76679 -0.00764 0.00000 -0.06878 -0.06764 1.69916 A6 1.92243 -0.00627 0.00000 -0.01479 -0.01531 1.90712 A7 2.04595 0.00948 0.00000 0.04377 0.04173 2.08767 A8 2.00521 0.00513 0.00000 0.04075 0.03878 2.04399 A9 1.85158 -0.00441 0.00000 0.01533 0.01483 1.86641 A10 1.95188 -0.00013 0.00000 0.03597 0.02692 1.97880 A11 1.79828 -0.00645 0.00000 -0.08788 -0.08693 1.71135 A12 1.77123 -0.00883 0.00000 -0.09146 -0.09062 1.68061 A13 2.09895 -0.00456 0.00000 -0.01129 -0.01272 2.08624 A14 2.10335 -0.00089 0.00000 -0.01012 -0.01154 2.09181 A15 2.07870 0.00570 0.00000 0.02686 0.02631 2.10501 A16 2.09571 -0.00344 0.00000 -0.00336 -0.00514 2.09057 A17 2.07595 0.00527 0.00000 0.02395 0.02304 2.09899 A18 2.10612 -0.00132 0.00000 -0.01075 -0.01254 2.09358 A19 1.69360 0.00596 0.00000 0.02722 0.02737 1.72097 A20 1.85431 -0.00462 0.00000 -0.01924 -0.01926 1.83505 A21 1.70277 -0.01161 0.00000 -0.13079 -0.13096 1.57181 A22 2.08158 0.00249 0.00000 0.01916 0.01804 2.09963 A23 2.07110 0.00018 0.00000 0.02752 0.02607 2.09717 A24 1.96810 0.00297 0.00000 0.02304 0.01813 1.98623 A25 1.72658 0.00595 0.00000 0.02171 0.02185 1.74843 A26 1.71285 -0.01073 0.00000 -0.12349 -0.12364 1.58922 A27 1.84538 -0.00499 0.00000 -0.02059 -0.02067 1.82471 A28 2.07564 0.00015 0.00000 0.02453 0.02282 2.09845 A29 2.06392 0.00258 0.00000 0.02599 0.02489 2.08881 A30 1.96050 0.00294 0.00000 0.02305 0.01840 1.97890 D1 -0.06465 0.00017 0.00000 0.00635 0.00664 -0.05801 D2 2.28125 0.01693 0.00000 0.16265 0.16514 2.44639 D3 -2.06046 0.00611 0.00000 0.08163 0.08309 -1.97738 D4 -2.37607 -0.01604 0.00000 -0.14675 -0.14908 -2.52515 D5 -0.03017 0.00071 0.00000 0.00956 0.00942 -0.02075 D6 1.91131 -0.01011 0.00000 -0.07146 -0.07263 1.83867 D7 1.92520 -0.00532 0.00000 -0.07064 -0.07189 1.85330 D8 -2.01209 0.01143 0.00000 0.08566 0.08661 -1.92548 D9 -0.07061 0.00061 0.00000 0.00465 0.00455 -0.06606 D10 -3.08391 -0.00144 0.00000 -0.03191 -0.03218 -3.11608 D11 1.08509 -0.00026 0.00000 -0.02992 -0.02974 1.05535 D12 -0.94020 0.00217 0.00000 -0.00136 -0.00304 -0.94324 D13 -1.09152 -0.00587 0.00000 -0.03664 -0.03559 -1.12711 D14 3.07748 -0.00469 0.00000 -0.03465 -0.03316 3.04432 D15 1.05218 -0.00227 0.00000 -0.00610 -0.00646 1.04573 D16 1.03932 -0.00713 0.00000 -0.04287 -0.04255 0.99677 D17 -1.07487 -0.00595 0.00000 -0.04088 -0.04011 -1.11498 D18 -3.10017 -0.00353 0.00000 -0.01232 -0.01341 -3.11358 D19 -0.91269 0.00696 0.00000 0.03997 0.03967 -0.87302 D20 -3.06468 0.00324 0.00000 0.01380 0.01489 -3.04979 D21 1.18628 0.00593 0.00000 0.04571 0.04467 1.23095 D22 -3.07242 0.00144 0.00000 0.02681 0.02840 -3.04402 D23 1.05878 -0.00228 0.00000 0.00065 0.00362 1.06240 D24 -0.97345 0.00041 0.00000 0.03256 0.03341 -0.94004 D25 1.18816 0.00690 0.00000 0.05021 0.04813 1.23629 D26 -0.96383 0.00319 0.00000 0.02405 0.02335 -0.94047 D27 -2.99606 0.00587 0.00000 0.05595 0.05314 -2.94292 D28 -0.08623 0.00126 0.00000 0.01998 0.02011 -0.06613 D29 -3.11696 -0.00390 0.00000 -0.07976 -0.08011 3.08612 D30 2.98487 0.00527 0.00000 0.10785 0.10812 3.09298 D31 -0.04586 0.00010 0.00000 0.00811 0.00790 -0.03796 D32 -2.10694 0.00397 0.00000 0.06156 0.06090 -2.04604 D33 -0.13306 0.00327 0.00000 0.06353 0.06320 -0.06986 D34 2.38508 0.01397 0.00000 0.19128 0.19204 2.57712 D35 1.10533 0.00010 0.00000 -0.02649 -0.02735 1.07798 D36 3.07921 -0.00059 0.00000 -0.02452 -0.02505 3.05416 D37 -0.68583 0.01011 0.00000 0.10323 0.10379 -0.58205 D38 -1.12833 -0.00012 0.00000 0.02891 0.02957 -1.09876 D39 0.69570 -0.00912 0.00000 -0.09637 -0.09704 0.59866 D40 -3.10629 0.00097 0.00000 0.02906 0.02950 -3.07678 D41 2.12481 -0.00518 0.00000 -0.07195 -0.07130 2.05351 D42 -2.33435 -0.01418 0.00000 -0.19722 -0.19791 -2.53226 D43 0.14685 -0.00409 0.00000 -0.07179 -0.07137 0.07548 Item Value Threshold Converged? Maximum Force 0.050436 0.000450 NO RMS Force 0.009162 0.000300 NO Maximum Displacement 0.214552 0.001800 NO RMS Displacement 0.056417 0.001200 NO Predicted change in Energy=-2.462363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711278 1.378964 -0.735936 2 1 0 -0.575221 1.833704 -1.702626 3 1 0 -1.015444 2.084731 0.015263 4 6 0 0.129337 0.387770 -0.338406 5 1 0 0.887843 0.030651 -1.013856 6 1 0 0.442389 0.394124 0.689138 7 6 0 -2.188600 -1.108608 0.544452 8 1 0 -2.377524 -1.519000 1.517989 9 6 0 -3.000049 -0.066835 0.062212 10 1 0 -3.837696 0.268487 0.642675 11 6 0 -1.151586 -1.587339 -0.206088 12 1 0 -0.486170 -2.326562 0.198390 13 1 0 -1.226606 -1.611505 -1.273649 14 6 0 -2.732606 0.511648 -1.149382 15 1 0 -2.337900 -0.076468 -1.952102 16 1 0 -3.321694 1.346559 -1.481992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076936 0.000000 3 H 1.074674 1.791076 0.000000 4 C 1.359091 2.109081 2.077326 0.000000 5 H 2.110065 2.421975 2.983426 1.076613 0.000000 6 H 2.081272 2.971273 2.331853 1.074193 1.797423 7 C 3.163841 4.038509 3.442928 2.896794 3.631905 8 H 4.031718 4.986109 4.135254 3.655999 4.412967 9 C 2.822384 3.550562 2.927473 3.187510 4.035236 10 H 3.592801 4.312086 3.414307 4.088287 5.013120 11 C 3.045253 3.778275 3.681254 2.357822 2.725738 12 H 3.828128 4.574889 4.446704 2.834536 2.985616 13 H 3.081818 3.532391 3.920210 2.590436 2.689807 14 C 2.238067 2.590023 2.603773 2.977204 3.654774 15 H 2.498649 2.611137 3.207834 2.984424 3.361130 16 H 2.715129 2.798053 2.847009 3.759877 4.435196 6 7 8 9 10 6 H 0.000000 7 C 3.033355 0.000000 8 H 3.506986 1.073261 0.000000 9 C 3.529292 1.405808 2.148397 0.000000 10 H 4.282181 2.150710 2.468478 1.072860 0.000000 11 C 2.695994 1.366709 2.116610 2.408472 3.373377 12 H 2.916365 2.121659 2.443505 3.382972 4.261970 13 H 3.265061 2.117506 3.020996 2.704742 3.744924 14 C 3.670771 2.406293 3.371125 1.368988 2.119391 15 H 3.863627 2.705620 3.758191 2.120376 3.016827 16 H 4.448512 3.379086 4.254735 2.117948 2.437767 11 12 13 14 15 11 C 0.000000 12 H 1.073700 0.000000 13 H 1.070466 1.796233 0.000000 14 C 2.791984 3.862434 2.606004 0.000000 15 H 2.595888 3.621663 2.012861 1.070529 0.000000 16 H 3.865884 4.935149 3.630832 1.074584 1.792724 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 1.590817 -0.598363 -0.219388 2 1 0 2.214120 -1.130930 0.478935 3 1 0 1.566157 -1.060441 -1.189336 4 6 0 1.561056 0.760058 -0.188817 5 1 0 2.118065 1.287552 0.566556 6 1 0 1.535061 1.270539 -1.133605 7 6 0 -1.326577 0.616686 -0.368917 8 1 0 -1.966825 1.086346 -1.090991 9 6 0 -1.222682 -0.785035 -0.342796 10 1 0 -1.828301 -1.376628 -1.001789 11 6 0 -0.605187 1.384291 0.501871 12 1 0 -0.626189 2.455072 0.425584 13 1 0 -0.395245 1.025488 1.488321 14 6 0 -0.361738 -1.396935 0.528112 15 1 0 -0.185534 -0.976401 1.496686 16 1 0 -0.245440 -2.464817 0.499244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4549609 3.4233467 2.3028724 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4991834049 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000120 -0.006410 0.007516 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723912. 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(RHF) = -231.590339540 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0019 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 0.002620613 0.019658730 -0.003034963 2 1 -0.008244380 -0.006939416 -0.003430671 3 1 -0.010134661 -0.003298527 -0.002271854 4 6 0.016946042 -0.002802063 0.003639416 5 1 -0.006738083 -0.007971838 -0.001742100 6 1 -0.005750899 -0.011282875 0.000943202 7 6 -0.010233904 -0.004391309 -0.009933965 8 1 0.005240313 0.006552609 0.004199494 9 6 -0.004442888 -0.016657608 -0.006690994 10 1 0.006984837 0.008012294 0.006225527 11 6 0.003504833 -0.002002741 0.007487539 12 1 0.000199390 0.000176398 0.001729578 13 1 0.007264886 0.009279274 -0.001204454 14 6 -0.007121506 0.006309277 0.001667500 15 1 0.010299716 0.004413888 0.001282922 16 1 -0.000394308 0.000943907 0.001133821 ------------------------------------------------------------------- Cartesian Forces: Max 0.019658730 RMS 0.007178922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018322532 RMS 0.004088572 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10830 0.00135 0.00487 0.01378 0.01448 Eigenvalues --- 0.01836 0.02212 0.02911 0.03233 0.03326 Eigenvalues --- 0.04059 0.04127 0.04421 0.04808 0.05269 Eigenvalues --- 0.05462 0.05854 0.05895 0.06468 0.07545 Eigenvalues --- 0.08916 0.10126 0.11043 0.11391 0.11785 Eigenvalues --- 0.14991 0.16707 0.20892 0.25790 0.28846 Eigenvalues --- 0.29395 0.29733 0.30410 0.34019 0.34765 Eigenvalues --- 0.40150 0.40310 0.40635 0.40688 0.41059 Eigenvalues --- 0.41216 0.86437 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.60888 -0.59098 -0.23937 0.16637 0.16283 D39 D37 D34 D42 D2 1 0.13216 -0.13203 -0.13041 0.12924 -0.12059 RFO step: Lambda0=9.334814382D-05 Lambda=-1.94467713D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.06479917 RMS(Int)= 0.00254527 Iteration 2 RMS(Cart)= 0.00215075 RMS(Int)= 0.00141027 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00141027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 -0.00089 0.00000 -0.00450 -0.00450 2.03061 R2 2.03084 -0.00089 0.00000 -0.00465 -0.00465 2.02619 R3 2.56831 0.01832 0.00000 0.01465 0.01447 2.58278 R4 4.22933 -0.00677 0.00000 -0.01412 -0.01392 4.21541 R5 2.03450 -0.00101 0.00000 -0.00379 -0.00379 2.03072 R6 2.02993 -0.00084 0.00000 -0.00443 -0.00443 2.02550 R7 4.45564 -0.01024 0.00000 -0.18236 -0.18267 4.27297 R8 2.02817 0.00038 0.00000 0.00100 0.00100 2.02917 R9 2.65659 -0.00131 0.00000 0.02304 0.02321 2.67980 R10 2.58271 0.00078 0.00000 0.00094 0.00109 2.58379 R11 2.02741 0.00042 0.00000 0.00108 0.00108 2.02849 R12 2.58701 0.00202 0.00000 -0.00187 -0.00184 2.58517 R13 2.02900 0.00065 0.00000 0.00040 0.00040 2.02940 R14 2.02289 0.00048 0.00000 0.00030 0.00030 2.02318 R15 2.02301 0.00041 0.00000 -0.00018 -0.00018 2.02282 R16 2.03067 0.00060 0.00000 -0.00081 -0.00081 2.02986 A1 1.96698 0.00024 0.00000 0.03126 0.02572 1.99270 A2 2.08560 0.00391 0.00000 0.02654 0.02376 2.10937 A3 1.68295 -0.00452 0.00000 -0.07295 -0.07218 1.61076 A4 2.03707 0.00249 0.00000 0.03196 0.02968 2.06674 A5 1.69916 -0.00530 0.00000 -0.06452 -0.06363 1.63552 A6 1.90712 -0.00100 0.00000 -0.00529 -0.00521 1.90191 A7 2.08767 0.00352 0.00000 0.02063 0.01942 2.10709 A8 2.04399 0.00258 0.00000 0.03524 0.03454 2.07853 A9 1.86641 0.00042 0.00000 0.03583 0.03528 1.90169 A10 1.97880 0.00021 0.00000 0.02536 0.01766 1.99646 A11 1.71135 -0.00486 0.00000 -0.08915 -0.08839 1.62296 A12 1.68061 -0.00648 0.00000 -0.08606 -0.08550 1.59512 A13 2.08624 -0.00180 0.00000 -0.00794 -0.00988 2.07636 A14 2.09181 -0.00074 0.00000 -0.00680 -0.00863 2.08318 A15 2.10501 0.00248 0.00000 0.01316 0.01230 2.11731 A16 2.09057 -0.00170 0.00000 -0.00762 -0.00976 2.08080 A17 2.09899 0.00223 0.00000 0.01109 0.00974 2.10873 A18 2.09358 -0.00049 0.00000 -0.00240 -0.00462 2.08896 A19 1.72097 0.00170 0.00000 0.03810 0.03813 1.75910 A20 1.83505 -0.00117 0.00000 -0.01162 -0.01137 1.82368 A21 1.57181 -0.00689 0.00000 -0.10470 -0.10509 1.46672 A22 2.09963 0.00106 0.00000 0.00319 0.00249 2.10212 A23 2.09717 0.00046 0.00000 0.01326 0.01353 2.11070 A24 1.98623 0.00127 0.00000 0.01775 0.01538 2.00160 A25 1.74843 0.00093 0.00000 0.00907 0.00888 1.75731 A26 1.58922 -0.00613 0.00000 -0.09058 -0.09063 1.49859 A27 1.82471 -0.00114 0.00000 -0.00470 -0.00470 1.82001 A28 2.09845 0.00021 0.00000 0.00366 0.00243 2.10089 A29 2.08881 0.00161 0.00000 0.01550 0.01488 2.10369 A30 1.97890 0.00118 0.00000 0.02210 0.02038 1.99928 D1 -0.05801 0.00024 0.00000 0.01115 0.01138 -0.04663 D2 2.44639 0.01064 0.00000 0.15336 0.15454 2.60093 D3 -1.97738 0.00423 0.00000 0.08749 0.08830 -1.88908 D4 -2.52515 -0.00995 0.00000 -0.13749 -0.13870 -2.66385 D5 -0.02075 0.00046 0.00000 0.00472 0.00445 -0.01630 D6 1.83867 -0.00596 0.00000 -0.06114 -0.06179 1.77688 D7 1.85330 -0.00405 0.00000 -0.07111 -0.07169 1.78162 D8 -1.92548 0.00635 0.00000 0.07109 0.07147 -1.85401 D9 -0.06606 -0.00006 0.00000 0.00523 0.00523 -0.06083 D10 -3.11608 -0.00176 0.00000 -0.04863 -0.04893 3.11817 D11 1.05535 -0.00074 0.00000 -0.03357 -0.03416 1.02119 D12 -0.94324 -0.00002 0.00000 -0.02936 -0.03040 -0.97364 D13 -1.12711 -0.00334 0.00000 -0.04221 -0.04106 -1.16817 D14 3.04432 -0.00232 0.00000 -0.02716 -0.02628 3.01804 D15 1.04573 -0.00160 0.00000 -0.02295 -0.02253 1.02320 D16 0.99677 -0.00352 0.00000 -0.03997 -0.03963 0.95714 D17 -1.11498 -0.00250 0.00000 -0.02492 -0.02485 -1.13983 D18 -3.11358 -0.00178 0.00000 -0.02071 -0.02109 -3.13467 D19 -0.87302 0.00307 0.00000 0.02858 0.02849 -0.84454 D20 -3.04979 0.00160 0.00000 0.01285 0.01329 -3.03649 D21 1.23095 0.00247 0.00000 0.02703 0.02613 1.25708 D22 -3.04402 0.00125 0.00000 0.03355 0.03559 -3.00843 D23 1.06240 -0.00022 0.00000 0.01782 0.02039 1.08280 D24 -0.94004 0.00066 0.00000 0.03200 0.03323 -0.90681 D25 1.23629 0.00329 0.00000 0.04192 0.03986 1.27615 D26 -0.94047 0.00182 0.00000 0.02620 0.02466 -0.91581 D27 -2.94292 0.00270 0.00000 0.04038 0.03750 -2.90541 D28 -0.06613 0.00114 0.00000 0.03447 0.03411 -0.03202 D29 3.08612 -0.00359 0.00000 -0.08055 -0.08086 3.00526 D30 3.09298 0.00514 0.00000 0.13852 0.13815 -3.05205 D31 -0.03796 0.00041 0.00000 0.02350 0.02318 -0.01478 D32 -2.04604 0.00228 0.00000 0.06471 0.06398 -1.98207 D33 -0.06986 0.00247 0.00000 0.07843 0.07822 0.00836 D34 2.57712 0.00926 0.00000 0.16222 0.16230 2.73942 D35 1.07798 -0.00175 0.00000 -0.03968 -0.04048 1.03750 D36 3.05416 -0.00156 0.00000 -0.02596 -0.02623 3.02793 D37 -0.58205 0.00524 0.00000 0.05783 0.05785 -0.52420 D38 -1.09876 0.00181 0.00000 0.04548 0.04562 -1.05314 D39 0.59866 -0.00483 0.00000 -0.05540 -0.05551 0.54315 D40 -3.07678 0.00185 0.00000 0.03810 0.03838 -3.03841 D41 2.05351 -0.00291 0.00000 -0.06971 -0.06985 1.98366 D42 -2.53226 -0.00956 0.00000 -0.17059 -0.17098 -2.70324 D43 0.07548 -0.00287 0.00000 -0.07708 -0.07709 -0.00161 Item Value Threshold Converged? Maximum Force 0.018323 0.000450 NO RMS Force 0.004089 0.000300 NO Maximum Displacement 0.240146 0.001800 NO RMS Displacement 0.064687 0.001200 NO Predicted change in Energy=-1.236026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719793 1.366030 -0.742016 2 1 0 -0.640637 1.777147 -1.731653 3 1 0 -1.074785 2.059697 -0.005502 4 6 0 0.100482 0.350556 -0.337086 5 1 0 0.811449 -0.084595 -1.015286 6 1 0 0.376996 0.284618 0.696380 7 6 0 -2.187951 -1.120614 0.522270 8 1 0 -2.348422 -1.496600 1.515202 9 6 0 -3.018567 -0.077101 0.040461 10 1 0 -3.808287 0.294868 0.665153 11 6 0 -1.106829 -1.555853 -0.192718 12 1 0 -0.427797 -2.272573 0.229792 13 1 0 -1.099526 -1.509552 -1.262315 14 6 0 -2.750457 0.538503 -1.151435 15 1 0 -2.284061 -0.003793 -1.947811 16 1 0 -3.324621 1.389584 -1.467353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074553 0.000000 3 H 1.072215 1.802197 0.000000 4 C 1.366750 2.128200 2.100563 0.000000 5 H 2.126897 2.467350 3.029114 1.074610 0.000000 6 H 2.107458 3.026311 2.398168 1.071849 1.804125 7 C 3.152349 3.983889 3.410581 2.853027 3.526162 8 H 3.992758 4.916911 4.072093 3.583307 4.287413 9 C 2.824758 3.497595 2.888998 3.170789 3.972868 10 H 3.558975 4.239792 3.322113 4.035599 4.930500 11 C 2.998153 3.700614 3.620536 2.261159 2.553627 12 H 3.777447 4.504753 4.386630 2.735185 2.805922 13 H 2.946842 3.351604 3.784142 2.399181 2.396529 14 C 2.230700 2.514405 2.536744 2.970916 3.618558 15 H 2.403599 2.432964 3.081055 2.899317 3.233931 16 H 2.704034 2.724671 2.765470 3.753454 4.414142 6 7 8 9 10 6 H 0.000000 7 C 2.929838 0.000000 8 H 3.357248 1.073792 0.000000 9 C 3.477200 1.418091 2.153818 0.000000 10 H 4.185412 2.156268 2.462346 1.073433 0.000000 11 C 2.525780 1.367284 2.112358 2.428132 3.385112 12 H 2.721144 2.123841 2.437871 3.401182 4.267201 13 H 3.039021 2.126191 3.045407 2.726144 3.782651 14 C 3.641406 2.422885 3.378495 1.368016 2.116212 15 H 3.762466 2.712531 3.771614 2.120872 3.039744 16 H 4.427715 3.398781 4.263643 2.125637 2.445386 11 12 13 14 15 11 C 0.000000 12 H 1.073912 0.000000 13 H 1.070623 1.805492 0.000000 14 C 2.829660 3.899318 2.632944 0.000000 15 H 2.622044 3.651716 2.034782 1.070432 0.000000 16 H 3.901140 4.968228 3.660338 1.074155 1.804191 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 1.548099 -0.663338 -0.245189 2 1 0 2.096576 -1.237377 0.478908 3 1 0 1.441811 -1.144319 -1.197558 4 6 0 1.548694 0.702759 -0.202951 5 1 0 2.063214 1.227635 0.580988 6 1 0 1.458754 1.252492 -1.118682 7 6 0 -1.301842 0.681839 -0.320301 8 1 0 -1.897259 1.182434 -1.060512 9 6 0 -1.275107 -0.735910 -0.304325 10 1 0 -1.872347 -1.279301 -1.011637 11 6 0 -0.481731 1.417196 0.489720 12 1 0 -0.437755 2.485883 0.393477 13 1 0 -0.165910 1.040576 1.440850 14 6 0 -0.411550 -1.411491 0.513799 15 1 0 -0.118725 -0.993611 1.454784 16 1 0 -0.327735 -2.480747 0.454861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4166448 3.5528811 2.3237902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4612349710 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.002500 -0.010515 0.022795 Ang= -2.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724126. 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(RHF) = -231.601318404 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0020 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 0.006665350 0.007983202 0.001898549 2 1 -0.002568406 -0.004069040 -0.001506287 3 1 -0.003815038 -0.001256173 -0.001179588 4 6 0.008099457 0.004049689 0.002197275 5 1 -0.003074147 -0.001865739 -0.001391744 6 1 -0.002143925 -0.003045120 -0.000113314 7 6 -0.008753236 0.003143941 -0.010129371 8 1 0.001880744 0.003652749 0.001706729 9 6 0.004159694 -0.014357318 -0.003430859 10 1 0.004119341 0.003409285 0.003278373 11 6 -0.004036038 0.000860258 0.002829902 12 1 -0.000101602 0.000151739 0.000709636 13 1 0.001169708 0.001343061 0.000463065 14 6 -0.003925672 -0.002299706 0.003606256 15 1 0.002655397 0.002093891 0.000164771 16 1 -0.000331626 0.000205281 0.000896608 ------------------------------------------------------------------- Cartesian Forces: Max 0.014357318 RMS 0.004155369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013089532 RMS 0.001984794 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10843 0.00127 0.00632 0.01339 0.01443 Eigenvalues --- 0.01833 0.02033 0.02896 0.03219 0.03394 Eigenvalues --- 0.04022 0.04179 0.04342 0.04980 0.05301 Eigenvalues --- 0.05463 0.05867 0.06059 0.06434 0.07423 Eigenvalues --- 0.08973 0.10081 0.10799 0.11204 0.11478 Eigenvalues --- 0.14566 0.16687 0.20841 0.25732 0.28845 Eigenvalues --- 0.29395 0.29730 0.30411 0.33950 0.35184 Eigenvalues --- 0.40150 0.40307 0.40634 0.40691 0.41057 Eigenvalues --- 0.41220 0.86357 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.60780 -0.57518 -0.24061 0.16508 0.16188 D34 D42 D39 D37 D2 1 -0.14244 0.14244 0.13603 -0.13566 -0.13395 RFO step: Lambda0=8.592036765D-05 Lambda=-4.72918485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815005 RMS(Int)= 0.00136472 Iteration 2 RMS(Cart)= 0.00137002 RMS(Int)= 0.00058967 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00058967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 -0.00036 0.00000 -0.00189 -0.00189 2.02872 R2 2.02619 -0.00036 0.00000 -0.00229 -0.00229 2.02391 R3 2.58278 0.00165 0.00000 0.01078 0.01074 2.59352 R4 4.21541 0.00152 0.00000 -0.02216 -0.02234 4.19307 R5 2.03072 -0.00040 0.00000 -0.00215 -0.00215 2.02857 R6 2.02550 -0.00048 0.00000 -0.00158 -0.00158 2.02392 R7 4.27297 0.00142 0.00000 -0.06594 -0.06579 4.20718 R8 2.02917 0.00002 0.00000 0.00081 0.00081 2.02998 R9 2.67980 -0.01309 0.00000 -0.09925 -0.09921 2.58059 R10 2.58379 -0.00385 0.00000 0.00453 0.00446 2.58826 R11 2.02849 0.00006 0.00000 0.00117 0.00117 2.02966 R12 2.58517 -0.00329 0.00000 0.00549 0.00560 2.59078 R13 2.02940 0.00011 0.00000 0.00090 0.00090 2.03030 R14 2.02318 -0.00040 0.00000 0.00000 0.00000 2.02319 R15 2.02282 -0.00003 0.00000 0.00064 0.00064 2.02347 R16 2.02986 0.00008 0.00000 0.00016 0.00016 2.03002 A1 1.99270 0.00022 0.00000 0.01857 0.01732 2.01001 A2 2.10937 0.00074 0.00000 -0.00767 -0.00866 2.10070 A3 1.61076 -0.00106 0.00000 -0.03764 -0.03734 1.57342 A4 2.06674 0.00103 0.00000 0.02235 0.02234 2.08908 A5 1.63552 -0.00140 0.00000 -0.02785 -0.02743 1.60810 A6 1.90191 -0.00154 0.00000 -0.00071 -0.00156 1.90035 A7 2.10709 0.00070 0.00000 -0.00832 -0.00879 2.09830 A8 2.07853 0.00072 0.00000 0.01060 0.01071 2.08924 A9 1.90169 -0.00223 0.00000 0.00321 0.00264 1.90432 A10 1.99646 0.00021 0.00000 0.01838 0.01783 2.01429 A11 1.62296 -0.00038 0.00000 -0.03119 -0.03117 1.59179 A12 1.59512 -0.00079 0.00000 -0.01418 -0.01383 1.58128 A13 2.07636 -0.00117 0.00000 -0.00517 -0.00682 2.06954 A14 2.08318 0.00030 0.00000 -0.01714 -0.01872 2.06446 A15 2.11731 0.00069 0.00000 0.01281 0.01248 2.12979 A16 2.08080 -0.00145 0.00000 -0.00617 -0.00904 2.07176 A17 2.10873 0.00124 0.00000 0.02278 0.02168 2.13040 A18 2.08896 0.00001 0.00000 -0.02770 -0.03018 2.05878 A19 1.75910 0.00186 0.00000 0.01901 0.01896 1.77806 A20 1.82368 -0.00180 0.00000 -0.01481 -0.01459 1.80909 A21 1.46672 -0.00062 0.00000 0.01440 0.01428 1.48099 A22 2.10212 0.00023 0.00000 -0.00992 -0.01010 2.09202 A23 2.11070 -0.00037 0.00000 -0.00098 -0.00105 2.10965 A24 2.00160 0.00028 0.00000 0.00399 0.00404 2.00565 A25 1.75731 0.00135 0.00000 0.01961 0.01948 1.77679 A26 1.49859 -0.00124 0.00000 -0.01335 -0.01375 1.48483 A27 1.82001 -0.00156 0.00000 -0.00896 -0.00844 1.81157 A28 2.10089 0.00001 0.00000 0.00809 0.00851 2.10940 A29 2.10369 0.00032 0.00000 -0.01110 -0.01140 2.09229 A30 1.99928 0.00021 0.00000 0.00434 0.00427 2.00355 D1 -0.04663 0.00035 0.00000 0.04891 0.04899 0.00236 D2 2.60093 0.00414 0.00000 0.10119 0.10144 2.70237 D3 -1.88908 0.00206 0.00000 0.09074 0.09108 -1.79800 D4 -2.66385 -0.00394 0.00000 -0.02728 -0.02756 -2.69142 D5 -0.01630 -0.00015 0.00000 0.02500 0.02488 0.00859 D6 1.77688 -0.00223 0.00000 0.01456 0.01452 1.79141 D7 1.78162 -0.00171 0.00000 -0.00344 -0.00345 1.77817 D8 -1.85401 0.00208 0.00000 0.04884 0.04900 -1.80501 D9 -0.06083 0.00000 0.00000 0.03840 0.03864 -0.02219 D10 3.11817 -0.00125 0.00000 -0.09470 -0.09454 3.02362 D11 1.02119 -0.00108 0.00000 -0.10110 -0.10117 0.92002 D12 -0.97364 -0.00093 0.00000 -0.10197 -0.10208 -1.07572 D13 -1.16817 -0.00123 0.00000 -0.08145 -0.08094 -1.24911 D14 3.01804 -0.00106 0.00000 -0.08785 -0.08757 2.93047 D15 1.02320 -0.00091 0.00000 -0.08872 -0.08847 0.93473 D16 0.95714 -0.00117 0.00000 -0.06954 -0.06894 0.88820 D17 -1.13983 -0.00100 0.00000 -0.07593 -0.07557 -1.21540 D18 -3.13467 -0.00085 0.00000 -0.07680 -0.07648 3.07204 D19 -0.84454 0.00104 0.00000 -0.00475 -0.00527 -0.84980 D20 -3.03649 0.00069 0.00000 0.00389 0.00364 -3.03285 D21 1.25708 0.00055 0.00000 -0.00363 -0.00374 1.25335 D22 -3.00843 0.00110 0.00000 0.01746 0.01725 -2.99119 D23 1.08280 0.00075 0.00000 0.02610 0.02616 1.10895 D24 -0.90681 0.00061 0.00000 0.01859 0.01878 -0.88804 D25 1.27615 0.00096 0.00000 0.00159 0.00119 1.27734 D26 -0.91581 0.00061 0.00000 0.01022 0.01010 -0.90571 D27 -2.90541 0.00047 0.00000 0.00271 0.00272 -2.90270 D28 -0.03202 0.00049 0.00000 0.03983 0.04021 0.00818 D29 3.00526 -0.00168 0.00000 -0.08471 -0.08523 2.92003 D30 -3.05205 0.00223 0.00000 0.13180 0.13270 -2.91935 D31 -0.01478 0.00006 0.00000 0.00726 0.00727 -0.00750 D32 -1.98207 0.00253 0.00000 0.07249 0.07229 -1.90977 D33 0.00836 0.00174 0.00000 0.06313 0.06297 0.07133 D34 2.73942 0.00222 0.00000 0.04432 0.04425 2.78366 D35 1.03750 0.00068 0.00000 -0.01899 -0.01914 1.01836 D36 3.02793 -0.00010 0.00000 -0.02836 -0.02847 2.99946 D37 -0.52420 0.00037 0.00000 -0.04716 -0.04719 -0.57139 D38 -1.05314 -0.00051 0.00000 0.03208 0.03238 -1.02076 D39 0.54315 -0.00117 0.00000 0.02962 0.02957 0.57272 D40 -3.03841 0.00031 0.00000 0.03419 0.03423 -3.00417 D41 1.98366 -0.00278 0.00000 -0.09174 -0.09094 1.89272 D42 -2.70324 -0.00344 0.00000 -0.09421 -0.09375 -2.79699 D43 -0.00161 -0.00196 0.00000 -0.08963 -0.08908 -0.09070 Item Value Threshold Converged? Maximum Force 0.013090 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.132736 0.001800 NO RMS Displacement 0.038332 0.001200 NO Predicted change in Energy=-2.770376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720604 1.361404 -0.749571 2 1 0 -0.660107 1.706906 -1.764204 3 1 0 -1.099963 2.075404 -0.047189 4 6 0 0.090675 0.343842 -0.313717 5 1 0 0.793380 -0.112224 -0.984948 6 1 0 0.332255 0.266340 0.726814 7 6 0 -2.208616 -1.128208 0.482440 8 1 0 -2.341080 -1.473395 1.491028 9 6 0 -3.010988 -0.121998 0.025732 10 1 0 -3.742703 0.296658 0.691241 11 6 0 -1.095241 -1.537075 -0.202511 12 1 0 -0.417231 -2.238088 0.248264 13 1 0 -1.065806 -1.505234 -1.272256 14 6 0 -2.746820 0.546490 -1.141711 15 1 0 -2.285103 0.046628 -1.968456 16 1 0 -3.324852 1.412872 -1.404871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073550 0.000000 3 H 1.071005 1.810360 0.000000 4 C 1.372434 2.127329 2.118246 0.000000 5 H 2.125824 2.455422 3.041358 1.073472 0.000000 6 H 2.118346 3.043876 2.433730 1.071015 1.812754 7 C 3.151221 3.934864 3.431144 2.843859 3.492482 8 H 3.960090 4.851445 4.062076 3.531698 4.219963 9 C 2.836800 3.474968 2.913059 3.154766 3.936342 10 H 3.513219 4.185739 3.270060 3.963200 4.853128 11 C 2.973349 3.626518 3.615820 2.226345 2.491847 12 H 3.747539 4.435312 4.377172 2.690753 2.739652 13 H 2.934276 3.274819 3.784564 2.382294 2.340853 14 C 2.218876 2.467475 2.499539 2.962772 3.604372 15 H 2.379490 2.332135 3.035088 2.910467 3.235673 16 H 2.685922 2.704892 2.689309 3.741560 4.411586 6 7 8 9 10 6 H 0.000000 7 C 2.908695 0.000000 8 H 3.279850 1.074221 0.000000 9 C 3.437964 1.365592 2.102889 0.000000 10 H 4.075226 2.104106 2.395265 1.074049 0.000000 11 C 2.480664 1.369647 2.103388 2.392618 3.342218 12 H 2.657611 2.120315 2.414624 3.354837 4.204751 13 H 3.014851 2.127704 3.043531 2.716956 3.777289 14 C 3.612558 2.394189 3.343034 1.370980 2.100931 15 H 3.763418 2.719004 3.779105 2.128881 3.043207 16 H 4.385550 3.356339 4.205304 2.121548 2.411270 11 12 13 14 15 11 C 0.000000 12 H 1.074391 0.000000 13 H 1.070624 1.808233 0.000000 14 C 2.819761 3.887531 2.655640 0.000000 15 H 2.653761 3.690897 2.092762 1.070773 0.000000 16 H 3.888319 4.951427 3.692725 1.074240 1.807023 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 1.545888 -0.672858 -0.235463 2 1 0 2.043927 -1.222079 0.540955 3 1 0 1.441383 -1.192803 -1.165940 4 6 0 1.538005 0.699453 -0.218840 5 1 0 2.032336 1.233137 0.570564 6 1 0 1.419482 1.240637 -1.135434 7 6 0 -1.304765 0.669096 -0.291438 8 1 0 -1.858840 1.173219 -1.061382 9 6 0 -1.290390 -0.696402 -0.284512 10 1 0 -1.826585 -1.221813 -1.052640 11 6 0 -0.451842 1.408429 0.484346 12 1 0 -0.400832 2.474053 0.357228 13 1 0 -0.132615 1.052693 1.442355 14 6 0 -0.415824 -1.411090 0.492623 15 1 0 -0.097970 -1.039780 1.445331 16 1 0 -0.346722 -2.477032 0.378671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4885107 3.5953386 2.3472648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7991124516 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000999 -0.001400 0.003286 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724184. 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(RHF) = -231.602328733 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0015 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 -0.001608494 0.001159999 -0.000037306 2 1 0.000931325 -0.000098915 0.000085661 3 1 -0.000580495 0.000005313 -0.000331294 4 6 0.000131336 -0.001127225 0.002146355 5 1 -0.000274938 -0.000173662 -0.000104780 6 1 0.000999870 0.000279910 -0.000405239 7 6 0.016268759 -0.021230994 0.009307182 8 1 0.000124159 0.000403386 0.000798514 9 6 -0.016178703 0.022498909 -0.010094949 10 1 -0.000429538 -0.000272339 0.000952875 11 6 0.000856352 -0.000566014 -0.000966474 12 1 0.000038304 0.000028478 -0.000507000 13 1 0.000057166 -0.000429579 0.000032641 14 6 -0.000085315 -0.000590730 -0.000621331 15 1 -0.000510757 0.000044857 -0.000133155 16 1 0.000260969 0.000068605 -0.000121699 ------------------------------------------------------------------- Cartesian Forces: Max 0.022498909 RMS 0.005933589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027786832 RMS 0.003061401 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10719 -0.00650 0.00635 0.01139 0.01445 Eigenvalues --- 0.01662 0.01839 0.02896 0.03208 0.03384 Eigenvalues --- 0.03992 0.04158 0.04340 0.04959 0.05241 Eigenvalues --- 0.05433 0.05863 0.06217 0.06429 0.07374 Eigenvalues --- 0.08936 0.10033 0.10519 0.11068 0.11468 Eigenvalues --- 0.14426 0.18099 0.20788 0.27205 0.28844 Eigenvalues --- 0.29395 0.29729 0.30414 0.33920 0.36497 Eigenvalues --- 0.40150 0.40306 0.40634 0.40726 0.41057 Eigenvalues --- 0.41221 0.86401 Eigenvectors required to have negative eigenvalues: R4 R7 R9 D42 R10 1 -0.60487 -0.55915 -0.22160 0.16483 0.16152 R12 D2 D34 D4 D39 1 0.16037 -0.15883 -0.15148 0.13065 0.12740 RFO step: Lambda0=3.493696839D-04 Lambda=-8.70970618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.07508888 RMS(Int)= 0.00338549 Iteration 2 RMS(Cart)= 0.00365939 RMS(Int)= 0.00103935 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00103935 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 -0.00006 0.00000 -0.00081 -0.00081 2.02790 R2 2.02391 -0.00001 0.00000 -0.00475 -0.00475 2.01916 R3 2.59352 0.00316 0.00000 0.01126 0.01062 2.60415 R4 4.19307 0.00042 0.00000 -0.15047 -0.15076 4.04231 R5 2.02857 -0.00004 0.00000 -0.00239 -0.00239 2.02617 R6 2.02392 -0.00019 0.00000 -0.00469 -0.00469 2.01924 R7 4.20718 0.00035 0.00000 -0.12620 -0.12621 4.08097 R8 2.02998 0.00060 0.00000 0.00039 0.00039 2.03037 R9 2.58059 0.02779 0.00000 0.16645 0.16697 2.74757 R10 2.58826 0.00033 0.00000 -0.00482 -0.00562 2.58264 R11 2.02966 0.00078 0.00000 0.00074 0.00074 2.03040 R12 2.59078 -0.00075 0.00000 -0.00519 -0.00386 2.58692 R13 2.03030 -0.00021 0.00000 0.00132 0.00132 2.03162 R14 2.02319 -0.00004 0.00000 0.00153 0.00153 2.02471 R15 2.02347 -0.00014 0.00000 0.00124 0.00124 2.02470 R16 2.03002 -0.00006 0.00000 0.00227 0.00227 2.03229 A1 2.01001 0.00019 0.00000 0.00854 0.00836 2.01837 A2 2.10070 -0.00122 0.00000 -0.04185 -0.04230 2.05841 A3 1.57342 -0.00060 0.00000 -0.01179 -0.00952 1.56391 A4 2.08908 0.00072 0.00000 0.03551 0.03651 2.12560 A5 1.60810 -0.00149 0.00000 -0.01173 -0.01221 1.59588 A6 1.90035 0.00268 0.00000 0.01774 0.01490 1.91525 A7 2.09830 -0.00089 0.00000 -0.03504 -0.03418 2.06411 A8 2.08924 0.00063 0.00000 0.02027 0.01904 2.10828 A9 1.90432 0.00221 0.00000 0.01882 0.01587 1.92020 A10 2.01429 -0.00005 0.00000 0.00754 0.00789 2.02218 A11 1.59179 -0.00102 0.00000 -0.03772 -0.03802 1.55378 A12 1.58128 -0.00060 0.00000 0.03728 0.03856 1.61984 A13 2.06954 0.00007 0.00000 -0.00826 -0.00981 2.05973 A14 2.06446 0.00057 0.00000 0.01590 0.01402 2.07847 A15 2.12979 -0.00081 0.00000 -0.02794 -0.03009 2.09970 A16 2.07176 -0.00018 0.00000 -0.02002 -0.02336 2.04840 A17 2.13040 -0.00137 0.00000 -0.01894 -0.01938 2.11102 A18 2.05878 0.00144 0.00000 0.01368 0.01003 2.06881 A19 1.77806 -0.00216 0.00000 -0.00270 -0.00288 1.77518 A20 1.80909 0.00111 0.00000 -0.01367 -0.01387 1.79522 A21 1.48099 0.00067 0.00000 0.05792 0.05765 1.53865 A22 2.09202 0.00008 0.00000 -0.01758 -0.01723 2.07479 A23 2.10965 0.00052 0.00000 0.01042 0.00928 2.11893 A24 2.00565 -0.00037 0.00000 -0.00773 -0.00777 1.99788 A25 1.77679 -0.00198 0.00000 0.04140 0.04027 1.81706 A26 1.48483 0.00065 0.00000 0.00521 0.00412 1.48895 A27 1.81157 0.00094 0.00000 -0.01433 -0.01322 1.79835 A28 2.10940 0.00037 0.00000 0.03411 0.03432 2.14372 A29 2.09229 0.00011 0.00000 -0.03283 -0.03329 2.05900 A30 2.00355 -0.00026 0.00000 -0.01315 -0.01313 1.99043 D1 0.00236 -0.00038 0.00000 0.09578 0.09596 0.09832 D2 2.70237 -0.00117 0.00000 0.07915 0.07970 2.78206 D3 -1.79800 -0.00016 0.00000 0.14767 0.14928 -1.64872 D4 -2.69142 0.00038 0.00000 0.08795 0.08762 -2.60379 D5 0.00859 -0.00042 0.00000 0.07132 0.07136 0.07995 D6 1.79141 0.00059 0.00000 0.13983 0.14095 1.93235 D7 1.77817 0.00008 0.00000 0.07318 0.07394 1.85211 D8 -1.80501 -0.00071 0.00000 0.05656 0.05768 -1.74733 D9 -0.02219 0.00030 0.00000 0.12507 0.12726 0.10507 D10 3.02362 0.00016 0.00000 -0.15244 -0.15138 2.87224 D11 0.92002 -0.00029 0.00000 -0.18926 -0.18926 0.73076 D12 -1.07572 -0.00019 0.00000 -0.17668 -0.17650 -1.25222 D13 -1.24911 0.00029 0.00000 -0.14464 -0.14349 -1.39260 D14 2.93047 -0.00016 0.00000 -0.18145 -0.18137 2.74910 D15 0.93473 -0.00006 0.00000 -0.16887 -0.16861 0.76612 D16 0.88820 0.00114 0.00000 -0.10637 -0.10493 0.78327 D17 -1.21540 0.00068 0.00000 -0.14318 -0.14281 -1.35821 D18 3.07204 0.00079 0.00000 -0.13060 -0.13005 2.94200 D19 -0.84980 -0.00132 0.00000 -0.11977 -0.11919 -0.96899 D20 -3.03285 -0.00091 0.00000 -0.09313 -0.09314 -3.12599 D21 1.25335 -0.00070 0.00000 -0.09810 -0.09791 1.15543 D22 -2.99119 -0.00046 0.00000 -0.07030 -0.06975 -3.06094 D23 1.10895 -0.00006 0.00000 -0.04367 -0.04370 1.06526 D24 -0.88804 0.00015 0.00000 -0.04864 -0.04847 -0.93651 D25 1.27734 -0.00037 0.00000 -0.07808 -0.07699 1.20035 D26 -0.90571 0.00003 0.00000 -0.05145 -0.05094 -0.95665 D27 -2.90270 0.00024 0.00000 -0.05642 -0.05571 -2.95841 D28 0.00818 -0.00023 0.00000 0.02863 0.02849 0.03667 D29 2.92003 -0.00058 0.00000 -0.09821 -0.09690 2.82313 D30 -2.91935 0.00060 0.00000 0.13714 0.13595 -2.78340 D31 -0.00750 0.00025 0.00000 0.01030 0.01055 0.00305 D32 -1.90977 0.00004 0.00000 0.09611 0.09619 -1.81358 D33 0.07133 -0.00009 0.00000 0.06869 0.06906 0.14039 D34 2.78366 0.00044 0.00000 0.02673 0.02694 2.81061 D35 1.01836 -0.00084 0.00000 -0.01492 -0.01528 1.00308 D36 2.99946 -0.00097 0.00000 -0.04235 -0.04241 2.95705 D37 -0.57139 -0.00045 0.00000 -0.08430 -0.08453 -0.65592 D38 -1.02076 0.00074 0.00000 0.03355 0.03403 -0.98673 D39 0.57272 0.00040 0.00000 0.07227 0.07322 0.64594 D40 -3.00417 0.00092 0.00000 0.03744 0.03853 -2.96564 D41 1.89272 0.00019 0.00000 -0.09659 -0.09704 1.79568 D42 -2.79699 -0.00014 0.00000 -0.05788 -0.05784 -2.85483 D43 -0.09070 0.00038 0.00000 -0.09270 -0.09254 -0.18323 Item Value Threshold Converged? Maximum Force 0.027787 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.303704 0.001800 NO RMS Displacement 0.075010 0.001200 NO Predicted change in Energy=-5.643987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755937 1.330179 -0.775294 2 1 0 -0.658736 1.546193 -1.821944 3 1 0 -1.132954 2.127179 -0.171699 4 6 0 0.029322 0.328452 -0.247141 5 1 0 0.765306 -0.126833 -0.880125 6 1 0 0.224287 0.282080 0.802433 7 6 0 -2.182434 -1.197076 0.467324 8 1 0 -2.275001 -1.515073 1.489430 9 6 0 -3.033139 -0.110014 0.010628 10 1 0 -3.687490 0.341986 0.733087 11 6 0 -1.060090 -1.536146 -0.234940 12 1 0 -0.358261 -2.220409 0.206688 13 1 0 -1.043409 -1.513011 -1.305992 14 6 0 -2.731781 0.589719 -1.126717 15 1 0 -2.309582 0.129302 -1.997187 16 1 0 -3.292908 1.483795 -1.332469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073120 0.000000 3 H 1.068493 1.812660 0.000000 4 C 1.378055 2.106258 2.142895 0.000000 5 H 2.109041 2.390384 3.030814 1.072205 0.000000 6 H 2.132738 3.043857 2.489062 1.068535 1.814087 7 C 3.156899 3.884318 3.544070 2.780209 3.413240 8 H 3.941065 4.790497 4.162887 3.424057 4.097006 9 C 2.806684 3.426241 2.940914 3.104410 3.901526 10 H 3.441765 4.141455 3.245182 3.843921 4.759164 11 C 2.932629 3.490054 3.664596 2.159558 2.394681 12 H 3.705282 4.288697 4.432251 2.617799 2.612781 13 H 2.906547 3.126165 3.813873 2.379685 2.318254 14 C 2.139098 2.386566 2.414972 2.909571 3.578249 15 H 2.312779 2.182563 2.950995 2.927934 3.281520 16 H 2.601974 2.679990 2.535100 3.681029 4.389516 6 7 8 9 10 6 H 0.000000 7 C 2.844733 0.000000 8 H 3.154071 1.074427 0.000000 9 C 3.375132 1.453950 2.176194 0.000000 10 H 3.912850 2.168994 2.452723 1.074443 0.000000 11 C 2.455954 1.366674 2.109479 2.446850 3.371600 12 H 2.637560 2.107784 2.411808 3.412797 4.233998 13 H 3.045465 2.131160 3.054702 2.767836 3.819689 14 C 3.543246 2.456701 3.388661 1.368939 2.105617 15 H 3.779114 2.801652 3.855083 2.147586 3.065659 16 H 4.286326 3.414598 4.241753 2.100385 2.392895 11 12 13 14 15 11 C 0.000000 12 H 1.075089 0.000000 13 H 1.071431 1.805004 0.000000 14 C 2.847651 3.912593 2.702631 0.000000 15 H 2.727721 3.766413 2.185896 1.071426 0.000000 16 H 3.912812 4.970140 3.747239 1.075440 1.800953 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 1.572837 -0.533328 -0.200148 2 1 0 2.080408 -0.924259 0.660741 3 1 0 1.598794 -1.150373 -1.072076 4 6 0 1.396225 0.830951 -0.281306 5 1 0 1.851517 1.447371 0.468602 6 1 0 1.206988 1.303144 -1.220982 7 6 0 -1.374045 0.597547 -0.255111 8 1 0 -1.932637 1.053759 -1.051501 9 6 0 -1.215246 -0.847594 -0.273024 10 1 0 -1.638046 -1.380629 -1.104614 11 6 0 -0.541790 1.373425 0.501966 12 1 0 -0.563286 2.440124 0.369655 13 1 0 -0.203351 1.052599 1.466588 14 6 0 -0.237600 -1.457703 0.465875 15 1 0 0.051052 -1.118282 1.440261 16 1 0 -0.053723 -2.503244 0.293816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3839538 3.7380753 2.3745092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8592434577 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998857 0.001155 -0.005285 -0.047481 Ang= 5.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724224. 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(RHF) = -231.598101703 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0021 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 -0.003944822 -0.001694246 -0.003760326 2 1 0.003552501 0.005353915 0.000806258 3 1 0.001378943 0.000774893 0.002320992 4 6 0.000668406 -0.004011759 -0.001727346 5 1 0.002905955 -0.000202386 0.001418014 6 1 0.002081831 0.002233621 0.001248321 7 6 -0.029910752 0.040990935 -0.012056451 8 1 -0.002582208 -0.000592595 -0.000944340 9 6 0.031765252 -0.034914774 0.020513424 10 1 -0.003333582 -0.003683054 -0.001121159 11 6 0.002823400 -0.002055626 -0.001969887 12 1 0.000637903 -0.000313225 -0.001290766 13 1 -0.001252364 0.000593403 -0.000181765 14 6 -0.002513244 0.001675508 -0.003028212 15 1 -0.003487421 -0.004624168 0.001549956 16 1 0.001210201 0.000469558 -0.001776713 ------------------------------------------------------------------- Cartesian Forces: Max 0.040990935 RMS 0.010806605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048238327 RMS 0.005496365 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10996 -0.00624 0.00695 0.01399 0.01525 Eigenvalues --- 0.01762 0.01992 0.02896 0.03206 0.03384 Eigenvalues --- 0.03998 0.04264 0.04367 0.04991 0.05238 Eigenvalues --- 0.05581 0.05869 0.06223 0.06447 0.07370 Eigenvalues --- 0.08948 0.09632 0.10154 0.10904 0.11362 Eigenvalues --- 0.14446 0.19398 0.20813 0.28844 0.29381 Eigenvalues --- 0.29395 0.29731 0.30462 0.33907 0.38256 Eigenvalues --- 0.40150 0.40308 0.40634 0.40805 0.41058 Eigenvalues --- 0.41223 0.86390 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 -0.61353 -0.56808 -0.21133 0.16261 0.15638 D42 D4 D34 D39 D2 1 0.15287 0.14723 -0.14127 0.13893 -0.13883 RFO step: Lambda0=1.125728798D-03 Lambda=-1.13299458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.06691618 RMS(Int)= 0.00549948 Iteration 2 RMS(Cart)= 0.00748088 RMS(Int)= 0.00069978 Iteration 3 RMS(Cart)= 0.00001438 RMS(Int)= 0.00069970 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00061 0.00000 0.00115 0.00115 2.02905 R2 2.01916 0.00140 0.00000 0.00414 0.00414 2.02330 R3 2.60415 0.00152 0.00000 -0.00536 -0.00538 2.59876 R4 4.04231 0.00463 0.00000 0.25237 0.25219 4.29450 R5 2.02617 0.00124 0.00000 0.00275 0.00275 2.02892 R6 2.01924 0.00151 0.00000 0.00436 0.00436 2.02360 R7 4.08097 -0.00003 0.00000 -0.04089 -0.04088 4.04010 R8 2.03037 -0.00050 0.00000 0.00009 0.00009 2.03046 R9 2.74757 -0.04824 0.00000 -0.10575 -0.10560 2.64197 R10 2.58264 0.00658 0.00000 0.01269 0.01335 2.59599 R11 2.03040 -0.00027 0.00000 0.00153 0.00153 2.03194 R12 2.58692 0.00388 0.00000 0.00030 -0.00022 2.58670 R13 2.03162 0.00009 0.00000 -0.00096 -0.00096 2.03066 R14 2.02471 0.00018 0.00000 -0.00114 -0.00114 2.02358 R15 2.02470 -0.00065 0.00000 -0.00222 -0.00222 2.02248 R16 2.03229 0.00010 0.00000 -0.00146 -0.00146 2.03082 A1 2.01837 -0.00040 0.00000 -0.00329 -0.00386 2.01451 A2 2.05841 0.00055 0.00000 0.00026 0.00090 2.05930 A3 1.56391 0.00396 0.00000 0.06269 0.06296 1.62687 A4 2.12560 -0.00110 0.00000 -0.00640 -0.00654 2.11905 A5 1.59588 0.00242 0.00000 -0.00185 -0.00065 1.59523 A6 1.91525 -0.00384 0.00000 -0.03429 -0.03651 1.87874 A7 2.06411 0.00157 0.00000 0.00252 0.00186 2.06598 A8 2.10828 -0.00083 0.00000 -0.00574 -0.00518 2.10310 A9 1.92020 -0.00536 0.00000 0.00149 -0.00081 1.91939 A10 2.02218 -0.00097 0.00000 -0.01157 -0.01181 2.01037 A11 1.55378 0.00280 0.00000 -0.00916 -0.00753 1.54625 A12 1.61984 0.00331 0.00000 0.03893 0.03919 1.65903 A13 2.05973 -0.00266 0.00000 -0.00824 -0.00901 2.05073 A14 2.07847 0.00009 0.00000 -0.01121 -0.01175 2.06672 A15 2.09970 0.00342 0.00000 0.01713 0.01826 2.11796 A16 2.04840 -0.00180 0.00000 -0.01354 -0.01397 2.03443 A17 2.11102 0.00155 0.00000 0.01524 0.01514 2.12616 A18 2.06881 0.00142 0.00000 0.00768 0.00760 2.07642 A19 1.77518 0.00207 0.00000 -0.00309 -0.00437 1.77081 A20 1.79522 -0.00215 0.00000 -0.00697 -0.00576 1.78946 A21 1.53865 0.00057 0.00000 0.00865 0.00846 1.54710 A22 2.07479 0.00094 0.00000 0.01062 0.01013 2.08493 A23 2.11893 -0.00134 0.00000 -0.00621 -0.00546 2.11347 A24 1.99788 0.00005 0.00000 -0.00436 -0.00440 1.99348 A25 1.81706 0.00167 0.00000 -0.03302 -0.03412 1.78294 A26 1.48895 0.00270 0.00000 0.03190 0.03149 1.52044 A27 1.79835 -0.00209 0.00000 0.00015 0.00134 1.79969 A28 2.14372 -0.00325 0.00000 -0.02031 -0.02000 2.12371 A29 2.05900 0.00159 0.00000 0.01709 0.01713 2.07613 A30 1.99043 0.00045 0.00000 0.00367 0.00354 1.99397 D1 0.09832 -0.00163 0.00000 0.04926 0.04918 0.14750 D2 2.78206 -0.00245 0.00000 0.01036 0.01088 2.79294 D3 -1.64872 -0.00253 0.00000 0.05842 0.05804 -1.59067 D4 -2.60379 0.00086 0.00000 0.07429 0.07379 -2.53000 D5 0.07995 0.00005 0.00000 0.03539 0.03549 0.11544 D6 1.93235 -0.00003 0.00000 0.08345 0.08265 2.01501 D7 1.85211 0.00114 0.00000 0.10529 0.10407 1.95617 D8 -1.74733 0.00033 0.00000 0.06638 0.06577 -1.68157 D9 0.10507 0.00025 0.00000 0.11444 0.11293 0.21800 D10 2.87224 -0.00013 0.00000 -0.08264 -0.08322 2.78903 D11 0.73076 0.00247 0.00000 -0.06741 -0.06765 0.66312 D12 -1.25222 0.00145 0.00000 -0.07809 -0.07840 -1.33062 D13 -1.39260 -0.00041 0.00000 -0.08441 -0.08464 -1.47724 D14 2.74910 0.00218 0.00000 -0.06917 -0.06907 2.68004 D15 0.76612 0.00116 0.00000 -0.07986 -0.07982 0.68630 D16 0.78327 -0.00159 0.00000 -0.10183 -0.10151 0.68176 D17 -1.35821 0.00100 0.00000 -0.08659 -0.08594 -1.44415 D18 2.94200 -0.00002 0.00000 -0.09728 -0.09670 2.84530 D19 -0.96899 0.00157 0.00000 -0.10006 -0.10128 -1.07027 D20 -3.12599 0.00054 0.00000 -0.10769 -0.10834 3.04885 D21 1.15543 0.00051 0.00000 -0.10477 -0.10540 1.05004 D22 -3.06094 -0.00026 0.00000 -0.09931 -0.10008 3.12217 D23 1.06526 -0.00129 0.00000 -0.10694 -0.10714 0.95811 D24 -0.93651 -0.00132 0.00000 -0.10402 -0.10419 -1.04070 D25 1.20035 0.00057 0.00000 -0.08750 -0.08812 1.11222 D26 -0.95665 -0.00046 0.00000 -0.09512 -0.09519 -1.05184 D27 -2.95841 -0.00049 0.00000 -0.09220 -0.09224 -3.05065 D28 0.03667 0.00004 0.00000 0.01015 0.01028 0.04695 D29 2.82313 0.00393 0.00000 0.04073 0.04010 2.86322 D30 -2.78340 -0.00288 0.00000 0.02033 0.02115 -2.76225 D31 0.00305 0.00101 0.00000 0.05091 0.05097 0.05402 D32 -1.81358 0.00068 0.00000 0.04510 0.04448 -1.76910 D33 0.14039 -0.00013 0.00000 0.03920 0.03892 0.17930 D34 2.81061 -0.00097 0.00000 0.03830 0.03851 2.84912 D35 1.00308 0.00313 0.00000 0.03544 0.03408 1.03716 D36 2.95705 0.00232 0.00000 0.02953 0.02852 2.98556 D37 -0.65592 0.00149 0.00000 0.02863 0.02811 -0.62780 D38 -0.98673 -0.00260 0.00000 -0.00008 0.00106 -0.98567 D39 0.64594 0.00086 0.00000 0.01124 0.01166 0.65760 D40 -2.96564 -0.00196 0.00000 0.01382 0.01460 -2.95104 D41 1.79568 0.00069 0.00000 0.02668 0.02737 1.82305 D42 -2.85483 0.00415 0.00000 0.03799 0.03797 -2.81686 D43 -0.18323 0.00134 0.00000 0.04058 0.04091 -0.14232 Item Value Threshold Converged? Maximum Force 0.048238 0.000450 NO RMS Force 0.005496 0.000300 NO Maximum Displacement 0.254322 0.001800 NO RMS Displacement 0.071483 0.001200 NO Predicted change in Energy=-6.342332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689311 1.331180 -0.807343 2 1 0 -0.531336 1.499974 -1.855888 3 1 0 -1.048352 2.175132 -0.254895 4 6 0 0.031228 0.330197 -0.199026 5 1 0 0.815270 -0.145613 -0.757265 6 1 0 0.158934 0.321573 0.864141 7 6 0 -2.191433 -1.178691 0.439704 8 1 0 -2.264791 -1.506562 1.460300 9 6 0 -3.031139 -0.136944 0.034425 10 1 0 -3.662721 0.293523 0.790716 11 6 0 -1.062835 -1.505123 -0.272243 12 1 0 -0.363760 -2.209812 0.139374 13 1 0 -1.046016 -1.442954 -1.341135 14 6 0 -2.805771 0.564485 -1.119214 15 1 0 -2.444164 0.086674 -2.005993 16 1 0 -3.366611 1.463282 -1.299575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073729 0.000000 3 H 1.070683 1.812821 0.000000 4 C 1.375207 2.104768 2.138317 0.000000 5 H 2.108836 2.393381 3.018495 1.073661 0.000000 6 H 2.129010 3.043626 2.479004 1.070844 1.810524 7 C 3.179772 3.898835 3.610711 2.761330 3.397094 8 H 3.959435 4.800128 4.239869 3.376203 4.031941 9 C 2.889312 3.535789 3.059550 3.106576 3.927049 10 H 3.531528 4.273828 3.386543 3.824420 4.758307 11 C 2.910407 3.438173 3.680324 2.137928 2.368711 12 H 3.679794 4.215645 4.455541 2.592716 2.540667 13 H 2.847453 3.031615 3.777627 2.368318 2.342729 14 C 2.272551 2.567271 2.535695 2.991689 3.707719 15 H 2.462735 2.383035 3.062072 3.074410 3.498169 16 H 2.725376 2.889570 2.640532 3.747052 4.513399 6 7 8 9 10 6 H 0.000000 7 C 2.820490 0.000000 8 H 3.093853 1.074475 0.000000 9 C 3.327947 1.398068 2.120439 0.000000 10 H 3.822463 2.110761 2.375470 1.075254 0.000000 11 C 2.474047 1.373740 2.108651 2.416647 3.335329 12 H 2.684475 2.119858 2.419365 3.379750 4.192144 13 H 3.070619 2.133824 3.055732 2.745641 3.795693 14 C 3.575217 2.417912 3.351983 1.368823 2.110833 15 H 3.881876 2.765222 3.819131 2.134912 3.057654 16 H 4.291227 3.374338 4.201297 2.110171 2.413573 11 12 13 14 15 11 C 0.000000 12 H 1.074579 0.000000 13 H 1.070830 1.801514 0.000000 14 C 2.835219 3.904380 2.678768 0.000000 15 H 2.729061 3.768889 2.176376 1.070252 0.000000 16 H 3.895411 4.957752 3.719287 1.074666 1.801384 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 1.518131 -0.782882 -0.161940 2 1 0 1.964811 -1.199624 0.721065 3 1 0 1.492511 -1.431003 -1.013788 4 6 0 1.519921 0.585175 -0.301978 5 1 0 2.083870 1.169215 0.400593 6 1 0 1.389421 1.032993 -1.265895 7 6 0 -1.231565 0.811721 -0.247741 8 1 0 -1.675843 1.386329 -1.039537 9 6 0 -1.360235 -0.579070 -0.308879 10 1 0 -1.859834 -0.978223 -1.173315 11 6 0 -0.269259 1.406897 0.531293 12 1 0 -0.101089 2.464893 0.447129 13 1 0 0.011003 0.991479 1.477633 14 6 0 -0.579220 -1.410101 0.448142 15 1 0 -0.303066 -1.161964 1.451939 16 1 0 -0.588414 -2.464534 0.240794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4371366 3.6273005 2.3576246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5074858462 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995782 -0.006500 0.005719 0.091346 Ang= -10.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724196. 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(RHF) = -231.600613343 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0018 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 -0.005010943 -0.001788154 -0.002753456 2 1 -0.000776154 0.002420843 -0.000330360 3 1 -0.002929604 -0.002120512 0.001203954 4 6 0.003384265 -0.002564160 -0.001532697 5 1 0.001036545 -0.000946943 0.001128551 6 1 0.000869171 0.001428677 0.000201281 7 6 -0.000272316 0.007568102 0.000586271 8 1 -0.001464059 -0.002644542 -0.000726558 9 6 0.009107389 -0.001585055 0.006114787 10 1 -0.003745892 -0.001059804 -0.002721086 11 6 -0.001287418 -0.002466449 -0.000049354 12 1 0.000042576 -0.000276887 0.000081991 13 1 -0.001056324 0.000053913 -0.000431364 14 6 -0.001820471 0.004813112 -0.000735629 15 1 0.003381088 -0.001032091 0.000839693 16 1 0.000542149 0.000199950 -0.000876025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107389 RMS 0.002687440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006220659 RMS 0.001390267 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10999 -0.00208 0.01300 0.01403 0.01598 Eigenvalues --- 0.01756 0.01965 0.02905 0.03207 0.03391 Eigenvalues --- 0.04037 0.04303 0.04447 0.05010 0.05418 Eigenvalues --- 0.05656 0.05924 0.06364 0.06631 0.07411 Eigenvalues --- 0.09190 0.09762 0.10185 0.10891 0.11386 Eigenvalues --- 0.14540 0.19473 0.20809 0.28844 0.29394 Eigenvalues --- 0.29727 0.29967 0.30520 0.33906 0.38900 Eigenvalues --- 0.40152 0.40307 0.40635 0.40852 0.41060 Eigenvalues --- 0.41239 0.86485 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 -0.60645 -0.57148 -0.21513 0.16558 0.15478 D42 D4 D39 D34 D2 1 0.15432 0.14878 0.14252 -0.13996 -0.13871 RFO step: Lambda0=1.692904605D-04 Lambda=-3.61572353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.06099831 RMS(Int)= 0.00271705 Iteration 2 RMS(Cart)= 0.00326456 RMS(Int)= 0.00063863 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00063862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02905 0.00059 0.00000 0.00313 0.00313 2.03219 R2 2.02330 -0.00007 0.00000 -0.00068 -0.00068 2.02262 R3 2.59876 0.00391 0.00000 -0.00558 -0.00597 2.59279 R4 4.29450 -0.00622 0.00000 -0.13744 -0.13717 4.15733 R5 2.02892 0.00059 0.00000 -0.00114 -0.00114 2.02778 R6 2.02360 0.00029 0.00000 0.00120 0.00120 2.02480 R7 4.04010 0.00110 0.00000 0.21925 0.21849 4.25859 R8 2.03046 0.00022 0.00000 0.00088 0.00088 2.03134 R9 2.64197 -0.00372 0.00000 -0.01439 -0.01380 2.62816 R10 2.59599 0.00063 0.00000 -0.01456 -0.01390 2.58209 R11 2.03194 -0.00014 0.00000 0.00017 0.00017 2.03211 R12 2.58670 0.00131 0.00000 0.01015 0.01011 2.59681 R13 2.03066 0.00024 0.00000 -0.00223 -0.00223 2.02844 R14 2.02358 0.00042 0.00000 -0.00071 -0.00071 2.02287 R15 2.02248 0.00091 0.00000 0.00073 0.00073 2.02321 R16 2.03082 0.00003 0.00000 -0.00075 -0.00075 2.03008 A1 2.01451 -0.00022 0.00000 -0.01505 -0.01529 1.99923 A2 2.05930 0.00087 0.00000 0.01675 0.01707 2.07637 A3 1.62687 -0.00124 0.00000 0.00169 0.00112 1.62799 A4 2.11905 -0.00024 0.00000 -0.00050 -0.00052 2.11854 A5 1.59523 -0.00208 0.00000 -0.04315 -0.04211 1.55312 A6 1.87874 0.00221 0.00000 0.03461 0.03312 1.91186 A7 2.06598 0.00132 0.00000 0.02384 0.02458 2.09056 A8 2.10310 -0.00068 0.00000 -0.02322 -0.02316 2.07995 A9 1.91939 -0.00277 0.00000 -0.05463 -0.05667 1.86272 A10 2.01037 -0.00060 0.00000 0.00477 0.00416 2.01453 A11 1.54625 0.00145 0.00000 0.02621 0.02791 1.57416 A12 1.65903 0.00140 0.00000 0.02379 0.02309 1.68212 A13 2.05073 0.00029 0.00000 0.00505 0.00420 2.05493 A14 2.06672 0.00010 0.00000 0.01990 0.01949 2.08621 A15 2.11796 0.00026 0.00000 -0.00532 -0.00603 2.11193 A16 2.03443 0.00174 0.00000 0.01944 0.01936 2.05379 A17 2.12616 0.00085 0.00000 0.00863 0.00710 2.13327 A18 2.07642 -0.00190 0.00000 -0.00794 -0.00857 2.06785 A19 1.77081 -0.00006 0.00000 -0.05944 -0.06004 1.71077 A20 1.78946 0.00044 0.00000 0.02493 0.02597 1.81543 A21 1.54710 0.00004 0.00000 -0.01060 -0.01214 1.53497 A22 2.08493 0.00013 0.00000 0.03560 0.03594 2.12086 A23 2.11347 -0.00062 0.00000 -0.02660 -0.02800 2.08546 A24 1.99348 0.00030 0.00000 0.01081 0.01080 2.00428 A25 1.78294 -0.00010 0.00000 0.02981 0.02909 1.81203 A26 1.52044 -0.00240 0.00000 -0.05362 -0.05284 1.46760 A27 1.79969 0.00062 0.00000 0.00101 0.00046 1.80015 A28 2.12371 -0.00015 0.00000 0.00166 0.00146 2.12517 A29 2.07613 0.00040 0.00000 0.00549 0.00592 2.08204 A30 1.99397 0.00055 0.00000 0.00119 0.00080 1.99476 D1 0.14750 -0.00025 0.00000 0.05672 0.05633 0.20383 D2 2.79294 -0.00031 0.00000 0.07035 0.07021 2.86315 D3 -1.59067 -0.00095 0.00000 0.04690 0.04677 -1.54390 D4 -2.53000 -0.00117 0.00000 0.05757 0.05707 -2.47293 D5 0.11544 -0.00123 0.00000 0.07120 0.07095 0.18639 D6 2.01501 -0.00188 0.00000 0.04775 0.04752 2.06253 D7 1.95617 0.00002 0.00000 0.08801 0.08749 2.04367 D8 -1.68157 -0.00004 0.00000 0.10164 0.10137 -1.58019 D9 0.21800 -0.00069 0.00000 0.07820 0.07794 0.29594 D10 2.78903 0.00068 0.00000 -0.04688 -0.04759 2.74144 D11 0.66312 0.00138 0.00000 -0.03889 -0.03877 0.62434 D12 -1.33062 0.00134 0.00000 -0.02768 -0.02792 -1.35854 D13 -1.47724 0.00024 0.00000 -0.06508 -0.06558 -1.54281 D14 2.68004 0.00093 0.00000 -0.05708 -0.05677 2.62327 D15 0.68630 0.00090 0.00000 -0.04587 -0.04591 0.64039 D16 0.68176 -0.00032 0.00000 -0.07446 -0.07572 0.60604 D17 -1.44415 0.00037 0.00000 -0.06646 -0.06691 -1.51106 D18 2.84530 0.00034 0.00000 -0.05525 -0.05605 2.78925 D19 -1.07027 0.00109 0.00000 -0.07769 -0.07778 -1.14806 D20 3.04885 0.00080 0.00000 -0.10253 -0.10236 2.94649 D21 1.05004 0.00046 0.00000 -0.11304 -0.11248 0.93756 D22 3.12217 -0.00042 0.00000 -0.10420 -0.10426 3.01791 D23 0.95811 -0.00071 0.00000 -0.12905 -0.12884 0.82928 D24 -1.04070 -0.00106 0.00000 -0.13956 -0.13896 -1.17966 D25 1.11222 0.00003 0.00000 -0.11159 -0.11222 1.00000 D26 -1.05184 -0.00025 0.00000 -0.13644 -0.13680 -1.18864 D27 -3.05065 -0.00060 0.00000 -0.14694 -0.14692 3.08562 D28 0.04695 -0.00044 0.00000 -0.04235 -0.04337 0.00358 D29 2.86322 0.00154 0.00000 0.02499 0.02464 2.88786 D30 -2.76225 -0.00267 0.00000 -0.11233 -0.11329 -2.87555 D31 0.05402 -0.00070 0.00000 -0.04500 -0.04529 0.00873 D32 -1.76910 -0.00171 0.00000 -0.04676 -0.04683 -1.81593 D33 0.17930 -0.00116 0.00000 -0.04124 -0.04187 0.13744 D34 2.84912 -0.00156 0.00000 0.01000 0.00921 2.85833 D35 1.03716 0.00057 0.00000 0.02106 0.02141 1.05856 D36 2.98556 0.00113 0.00000 0.02658 0.02637 3.01193 D37 -0.62780 0.00073 0.00000 0.07782 0.07745 -0.55036 D38 -0.98567 0.00019 0.00000 -0.00191 -0.00242 -0.98809 D39 0.65760 -0.00280 0.00000 -0.04711 -0.04734 0.61026 D40 -2.95104 -0.00069 0.00000 -0.02625 -0.02643 -2.97747 D41 1.82305 0.00288 0.00000 0.07198 0.07116 1.89421 D42 -2.81686 -0.00010 0.00000 0.02679 0.02623 -2.79063 D43 -0.14232 0.00201 0.00000 0.04765 0.04714 -0.09518 Item Value Threshold Converged? Maximum Force 0.006221 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.183060 0.001800 NO RMS Displacement 0.062533 0.001200 NO Predicted change in Energy=-1.999864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701410 1.315381 -0.846024 2 1 0 -0.556915 1.439257 -1.904435 3 1 0 -1.086949 2.179479 -0.345734 4 6 0 0.044766 0.376988 -0.178829 5 1 0 0.882241 -0.083332 -0.666873 6 1 0 0.101230 0.418444 0.890357 7 6 0 -2.178550 -1.191250 0.455340 8 1 0 -2.268778 -1.545377 1.466254 9 6 0 -2.991732 -0.132552 0.065316 10 1 0 -3.664479 0.276595 0.797695 11 6 0 -1.097913 -1.561945 -0.294202 12 1 0 -0.398285 -2.297212 0.055220 13 1 0 -1.126147 -1.437496 -1.357024 14 6 0 -2.761944 0.582728 -1.085304 15 1 0 -2.376500 0.118757 -1.969852 16 1 0 -3.321441 1.481857 -1.265821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075387 0.000000 3 H 1.070325 1.805108 0.000000 4 C 1.372046 2.113800 2.134856 0.000000 5 H 2.120483 2.433312 3.016813 1.073055 0.000000 6 H 2.112758 3.047307 2.457832 1.071478 1.812933 7 C 3.187270 3.888162 3.632510 2.793685 3.443151 8 H 3.998401 4.816644 4.307502 3.428450 4.076362 9 C 2.858780 3.504117 3.023681 3.088617 3.942866 10 H 3.544103 4.279047 3.401773 3.836948 4.790321 11 C 2.956472 3.448585 3.741795 2.253550 2.499238 12 H 3.735633 4.222157 4.547064 2.720739 2.657523 13 H 2.831935 2.983184 3.755896 2.459987 2.518668 14 C 2.199962 2.503351 2.429441 2.956627 3.728110 15 H 2.345384 2.249197 2.923573 3.022743 3.515393 16 H 2.658666 2.837648 2.515192 3.705892 4.525428 6 7 8 9 10 6 H 0.000000 7 C 2.824492 0.000000 8 H 3.131324 1.074939 0.000000 9 C 3.248185 1.390764 2.116923 0.000000 10 H 3.769519 2.116544 2.390509 1.075346 0.000000 11 C 2.600590 1.366384 2.114333 2.399785 3.340618 12 H 2.884746 2.133681 2.460694 3.378139 4.224189 13 H 3.162545 2.110178 3.047645 2.684462 3.744870 14 C 3.482527 2.420936 3.358942 1.374174 2.110444 15 H 3.796019 2.763487 3.819394 2.140929 3.056652 16 H 4.182659 3.378475 4.211470 2.118242 2.414214 11 12 13 14 15 11 C 0.000000 12 H 1.073402 0.000000 13 H 1.070456 1.806468 0.000000 14 C 2.827448 3.896374 2.613612 0.000000 15 H 2.695802 3.721714 2.088268 1.070636 0.000000 16 H 3.892667 4.956950 3.653800 1.074270 1.801837 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 1.620445 -0.524908 -0.110192 2 1 0 2.099446 -0.824079 0.804965 3 1 0 1.713968 -1.228216 -0.911570 4 6 0 1.424435 0.811438 -0.351578 5 1 0 1.908569 1.541574 0.268070 6 1 0 1.192227 1.133864 -1.346659 7 6 0 -1.359462 0.595753 -0.261728 8 1 0 -1.923596 1.075247 -1.041043 9 6 0 -1.218489 -0.786559 -0.321415 10 1 0 -1.678933 -1.300381 -1.146247 11 6 0 -0.566474 1.349416 0.556910 12 1 0 -0.585678 2.422156 0.524469 13 1 0 -0.214853 0.933678 1.478539 14 6 0 -0.293096 -1.462237 0.437176 15 1 0 -0.037630 -1.146437 1.427767 16 1 0 -0.117679 -2.504827 0.246673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470885 3.6026934 2.3637323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5178313704 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996176 0.005839 0.001367 -0.087162 Ang= 10.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724138. 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(RHF) = -231.600115467 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0018 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 0.001086024 0.002489547 -0.002116526 2 1 0.001959698 0.001768802 0.000985246 3 1 -0.001757254 -0.001620680 0.002452152 4 6 0.001587948 0.001961530 -0.002406145 5 1 -0.002324186 -0.004443498 -0.000775631 6 1 0.000651347 -0.001767046 0.000147773 7 6 0.003129721 -0.000933720 0.003160450 8 1 -0.000067129 -0.001948956 -0.000993522 9 6 -0.002966333 0.007825654 -0.003846392 10 1 -0.000522480 -0.000177673 -0.000980926 11 6 0.001240964 0.001172885 -0.000094890 12 1 -0.000547956 0.000147903 0.001738742 13 1 0.003262868 0.000658447 -0.000522790 14 6 -0.003778304 -0.003122647 0.002903818 15 1 -0.000738020 -0.001905582 0.000780969 16 1 -0.000216910 -0.000104967 -0.000432328 ------------------------------------------------------------------- Cartesian Forces: Max 0.007825654 RMS 0.002234480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005812579 RMS 0.001393663 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10975 0.00052 0.01375 0.01488 0.01746 Eigenvalues --- 0.01894 0.02196 0.02898 0.03207 0.03404 Eigenvalues --- 0.04049 0.04332 0.04481 0.05002 0.05615 Eigenvalues --- 0.05703 0.06033 0.06373 0.07078 0.07423 Eigenvalues --- 0.09207 0.10021 0.10378 0.11060 0.11475 Eigenvalues --- 0.14515 0.19392 0.20798 0.28846 0.29399 Eigenvalues --- 0.29729 0.30078 0.30544 0.34034 0.38907 Eigenvalues --- 0.40153 0.40306 0.40635 0.40849 0.41062 Eigenvalues --- 0.41238 0.86400 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 D42 1 0.59145 0.58977 0.21231 -0.16558 -0.15308 R10 D39 D2 D4 D34 1 -0.15289 -0.14731 0.14481 -0.14190 0.14007 RFO step: Lambda0=4.797205530D-05 Lambda=-3.32486584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05850229 RMS(Int)= 0.00186379 Iteration 2 RMS(Cart)= 0.00240592 RMS(Int)= 0.00056235 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00056235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 -0.00050 0.00000 -0.00242 -0.00242 2.02976 R2 2.02262 0.00047 0.00000 0.00007 0.00007 2.02269 R3 2.59279 0.00171 0.00000 0.00314 0.00269 2.59548 R4 4.15733 0.00426 0.00000 0.05255 0.05243 4.20975 R5 2.02778 0.00045 0.00000 0.00040 0.00040 2.02818 R6 2.02480 0.00011 0.00000 -0.00110 -0.00110 2.02370 R7 4.25859 -0.00407 0.00000 -0.09327 -0.09352 4.16507 R8 2.03134 -0.00029 0.00000 -0.00068 -0.00068 2.03066 R9 2.62816 0.00581 0.00000 0.00785 0.00836 2.63652 R10 2.58209 0.00131 0.00000 0.00502 0.00556 2.58765 R11 2.03211 -0.00041 0.00000 -0.00080 -0.00080 2.03131 R12 2.59681 -0.00466 0.00000 -0.00863 -0.00864 2.58817 R13 2.02844 0.00011 0.00000 0.00112 0.00112 2.02956 R14 2.02287 0.00051 0.00000 0.00052 0.00052 2.02339 R15 2.02321 -0.00009 0.00000 0.00013 0.00013 2.02334 R16 2.03008 0.00010 0.00000 -0.00002 -0.00002 2.03005 A1 1.99923 0.00061 0.00000 0.00856 0.00845 2.00767 A2 2.07637 -0.00058 0.00000 0.00523 0.00579 2.08216 A3 1.62799 0.00162 0.00000 -0.00590 -0.00524 1.62275 A4 2.11854 -0.00010 0.00000 -0.01350 -0.01367 2.10486 A5 1.55312 -0.00041 0.00000 0.01065 0.01205 1.56517 A6 1.91186 -0.00084 0.00000 -0.00392 -0.00642 1.90544 A7 2.09056 0.00183 0.00000 0.00162 0.00178 2.09234 A8 2.07995 -0.00018 0.00000 0.00496 0.00552 2.08546 A9 1.86272 0.00127 0.00000 0.03262 0.03010 1.89282 A10 2.01453 -0.00049 0.00000 -0.00158 -0.00210 2.01243 A11 1.57416 -0.00274 0.00000 -0.00933 -0.00808 1.56607 A12 1.68212 -0.00123 0.00000 -0.03665 -0.03599 1.64613 A13 2.05493 0.00117 0.00000 0.00693 0.00695 2.06188 A14 2.08621 -0.00151 0.00000 -0.00713 -0.00704 2.07917 A15 2.11193 0.00047 0.00000 0.00481 0.00446 2.11639 A16 2.05379 0.00068 0.00000 0.00277 0.00312 2.05691 A17 2.13327 -0.00056 0.00000 -0.00450 -0.00541 2.12786 A18 2.06785 -0.00002 0.00000 0.00597 0.00631 2.07416 A19 1.71077 0.00036 0.00000 0.03974 0.03867 1.74944 A20 1.81543 0.00045 0.00000 -0.00607 -0.00525 1.81018 A21 1.53497 -0.00191 0.00000 -0.02381 -0.02393 1.51103 A22 2.12086 -0.00081 0.00000 -0.01596 -0.01583 2.10503 A23 2.08546 0.00131 0.00000 0.01448 0.01464 2.10010 A24 2.00428 -0.00002 0.00000 -0.00271 -0.00291 2.00137 A25 1.81203 0.00018 0.00000 -0.01942 -0.02050 1.79153 A26 1.46760 0.00017 0.00000 0.01403 0.01426 1.48186 A27 1.80015 0.00062 0.00000 0.00451 0.00500 1.80515 A28 2.12517 -0.00037 0.00000 -0.00765 -0.00795 2.11722 A29 2.08204 -0.00049 0.00000 0.00446 0.00499 2.08703 A30 1.99476 0.00047 0.00000 0.00405 0.00394 1.99870 D1 0.20383 -0.00252 0.00000 -0.09079 -0.09077 0.11305 D2 2.86315 0.00002 0.00000 -0.07972 -0.07918 2.78397 D3 -1.54390 -0.00073 0.00000 -0.10077 -0.10090 -1.64480 D4 -2.47293 -0.00251 0.00000 -0.09386 -0.09444 -2.56737 D5 0.18639 0.00003 0.00000 -0.08278 -0.08284 0.10355 D6 2.06253 -0.00071 0.00000 -0.10383 -0.10456 1.95796 D7 2.04367 -0.00136 0.00000 -0.09812 -0.09870 1.94497 D8 -1.58019 0.00119 0.00000 -0.08704 -0.08710 -1.66729 D9 0.29594 0.00044 0.00000 -0.10809 -0.10882 0.18712 D10 2.74144 0.00053 0.00000 0.10546 0.10506 2.84650 D11 0.62434 0.00086 0.00000 0.11074 0.11075 0.73509 D12 -1.35854 0.00035 0.00000 0.10369 0.10363 -1.25491 D13 -1.54281 0.00113 0.00000 0.11458 0.11412 -1.42870 D14 2.62327 0.00146 0.00000 0.11986 0.11981 2.74308 D15 0.64039 0.00095 0.00000 0.11281 0.11269 0.75308 D16 0.60604 0.00068 0.00000 0.10354 0.10291 0.70896 D17 -1.51106 0.00101 0.00000 0.10882 0.10860 -1.40245 D18 2.78925 0.00050 0.00000 0.10177 0.10148 2.89073 D19 -1.14806 0.00081 0.00000 0.09994 0.10037 -1.04769 D20 2.94649 0.00139 0.00000 0.10330 0.10356 3.05005 D21 0.93756 0.00187 0.00000 0.11273 0.11286 1.05042 D22 3.01791 -0.00040 0.00000 0.09544 0.09566 3.11357 D23 0.82928 0.00018 0.00000 0.09879 0.09885 0.92812 D24 -1.17966 0.00067 0.00000 0.10823 0.10815 -1.07151 D25 1.00000 0.00050 0.00000 0.10030 0.10018 1.10018 D26 -1.18864 0.00109 0.00000 0.10366 0.10337 -1.08527 D27 3.08562 0.00157 0.00000 0.11309 0.11267 -3.08490 D28 0.00358 0.00082 0.00000 0.00986 0.00982 0.01340 D29 2.88786 0.00124 0.00000 0.02967 0.02942 2.91728 D30 -2.87555 0.00048 0.00000 -0.00873 -0.00868 -2.88423 D31 0.00873 0.00091 0.00000 0.01107 0.01092 0.01965 D32 -1.81593 -0.00115 0.00000 -0.03328 -0.03343 -1.84936 D33 0.13744 -0.00066 0.00000 -0.01864 -0.01887 0.11857 D34 2.85833 0.00064 0.00000 -0.03071 -0.03062 2.82771 D35 1.05856 -0.00041 0.00000 -0.01224 -0.01266 1.04591 D36 3.01193 0.00008 0.00000 0.00240 0.00190 3.01383 D37 -0.55036 0.00139 0.00000 -0.00967 -0.00985 -0.56021 D38 -0.98809 0.00053 0.00000 -0.00898 -0.00869 -0.99677 D39 0.61026 0.00076 0.00000 -0.00625 -0.00630 0.60396 D40 -2.97747 -0.00013 0.00000 -0.00293 -0.00271 -2.98018 D41 1.89421 0.00106 0.00000 0.01050 0.01063 1.90483 D42 -2.79063 0.00129 0.00000 0.01324 0.01301 -2.77762 D43 -0.09518 0.00040 0.00000 0.01656 0.01660 -0.07858 Item Value Threshold Converged? Maximum Force 0.005813 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.215279 0.001800 NO RMS Displacement 0.058287 0.001200 NO Predicted change in Energy=-2.151440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701811 1.330360 -0.813669 2 1 0 -0.570069 1.541264 -1.858592 3 1 0 -1.089139 2.141945 -0.233165 4 6 0 0.058812 0.350043 -0.224732 5 1 0 0.845781 -0.122583 -0.780794 6 1 0 0.184876 0.348184 0.838716 7 6 0 -2.184148 -1.165468 0.466567 8 1 0 -2.291081 -1.525075 1.473527 9 6 0 -3.009196 -0.120295 0.050082 10 1 0 -3.705244 0.284416 0.762252 11 6 0 -1.083506 -1.534572 -0.259660 12 1 0 -0.391243 -2.259145 0.126647 13 1 0 -1.083016 -1.440310 -1.326237 14 6 0 -2.774499 0.569424 -1.109664 15 1 0 -2.370457 0.083465 -1.973955 16 1 0 -3.338865 1.458670 -1.321240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074105 0.000000 3 H 1.070363 1.808939 0.000000 4 C 1.373469 2.117546 2.128092 0.000000 5 H 2.123009 2.436118 3.028514 1.073266 0.000000 6 H 2.116899 3.044479 2.447370 1.070896 1.811417 7 C 3.172614 3.916378 3.553540 2.793839 3.438603 8 H 3.988803 4.844309 4.219537 3.452846 4.109604 9 C 2.859106 3.514705 2.980700 3.115992 3.943501 10 H 3.549384 4.275255 3.359355 3.891858 4.822703 11 C 2.942865 3.504422 3.676617 2.204061 2.446925 12 H 3.723599 4.291418 4.470583 2.670932 2.630318 13 H 2.843352 3.071856 3.745315 2.392163 2.398785 14 C 2.227705 2.522871 2.466072 2.976388 3.700467 15 H 2.384405 2.319458 2.984872 3.005360 3.436608 16 H 2.688520 2.821666 2.590760 3.738394 4.505963 6 7 8 9 10 6 H 0.000000 7 C 2.835827 0.000000 8 H 3.168982 1.074579 0.000000 9 C 3.323178 1.395188 2.124922 0.000000 10 H 3.891394 2.122104 2.404169 1.074924 0.000000 11 C 2.521904 1.369327 2.112407 2.409232 3.350602 12 H 2.763535 2.127483 2.441787 3.381452 4.225671 13 H 3.081117 2.121833 3.050456 2.710509 3.769953 14 C 3.550075 2.417202 3.360579 1.369600 2.109877 15 H 3.809321 2.747852 3.805106 2.132189 3.051044 16 H 4.279643 3.378716 4.220344 2.117152 2.419513 11 12 13 14 15 11 C 0.000000 12 H 1.073996 0.000000 13 H 1.070734 1.805523 0.000000 14 C 2.829975 3.899894 2.635725 0.000000 15 H 2.685720 3.717208 2.097363 1.070703 0.000000 16 H 3.895265 4.960544 3.673276 1.074259 1.804173 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 1.561328 -0.669022 -0.160839 2 1 0 2.049001 -1.086979 0.700083 3 1 0 1.533768 -1.306899 -1.019926 4 6 0 1.498328 0.695811 -0.301127 5 1 0 2.022488 1.329040 0.388929 6 1 0 1.325162 1.118748 -1.269608 7 6 0 -1.295275 0.707242 -0.266668 8 1 0 -1.832663 1.237015 -1.031700 9 6 0 -1.293868 -0.687297 -0.309192 10 1 0 -1.821288 -1.165704 -1.114434 11 6 0 -0.419459 1.394733 0.530428 12 1 0 -0.348693 2.464652 0.469321 13 1 0 -0.094218 0.977775 1.461467 14 6 0 -0.437896 -1.434199 0.455827 15 1 0 -0.149846 -1.118714 1.437612 16 1 0 -0.362659 -2.492546 0.287683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427809 3.6169824 2.3541669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4989580170 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998933 -0.002192 -0.002024 0.046094 Ang= -5.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724194. 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(RHF) = -231.602374569 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0018 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 0.000220511 0.001439070 -0.000264963 2 1 0.000174230 0.000727796 0.000089200 3 1 -0.001102207 -0.000867917 0.000954231 4 6 0.001243276 0.001121173 -0.000645451 5 1 -0.000768586 -0.001523361 -0.000387903 6 1 0.000830372 -0.000583243 0.000092921 7 6 0.000523017 0.000107518 0.000131552 8 1 -0.000009260 -0.000552780 -0.000332407 9 6 -0.000062426 0.001168104 0.000173141 10 1 -0.000048745 0.000171482 -0.000432822 11 6 -0.000791110 0.000234879 -0.000321953 12 1 -0.000220921 0.000171203 0.000892253 13 1 0.000791682 -0.000432405 -0.000105330 14 6 -0.001367630 -0.000495944 0.000045180 15 1 0.000597208 -0.000655930 0.000539462 16 1 -0.000009412 -0.000029646 -0.000427110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523361 RMS 0.000663881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119841 RMS 0.000360249 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11010 0.00151 0.01381 0.01564 0.01736 Eigenvalues --- 0.01917 0.02232 0.02906 0.03220 0.03412 Eigenvalues --- 0.04052 0.04336 0.04491 0.05006 0.05601 Eigenvalues --- 0.05726 0.06055 0.06351 0.07219 0.07427 Eigenvalues --- 0.09208 0.10048 0.10475 0.11075 0.11520 Eigenvalues --- 0.14563 0.19433 0.20814 0.28846 0.29399 Eigenvalues --- 0.29729 0.30056 0.30528 0.34079 0.38967 Eigenvalues --- 0.40153 0.40308 0.40635 0.40854 0.41064 Eigenvalues --- 0.41239 0.86525 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R12 R10 1 0.59779 0.58249 0.21110 -0.16171 -0.15679 D42 D39 D4 D2 D37 1 -0.15162 -0.14971 -0.14602 0.14408 0.14067 RFO step: Lambda0=9.024350516D-06 Lambda=-1.29070393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06954796 RMS(Int)= 0.00258992 Iteration 2 RMS(Cart)= 0.00320412 RMS(Int)= 0.00082384 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00082384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02976 0.00008 0.00000 0.00055 0.00055 2.03032 R2 2.02269 0.00026 0.00000 0.00212 0.00212 2.02481 R3 2.59548 0.00112 0.00000 0.00492 0.00443 2.59991 R4 4.20975 0.00067 0.00000 -0.04421 -0.04435 4.16540 R5 2.02818 0.00031 0.00000 0.00220 0.00220 2.03038 R6 2.02370 0.00019 0.00000 0.00131 0.00131 2.02501 R7 4.16507 -0.00002 0.00000 0.01156 0.01136 4.17643 R8 2.03066 -0.00013 0.00000 -0.00054 -0.00054 2.03012 R9 2.63652 0.00056 0.00000 -0.00882 -0.00832 2.62820 R10 2.58765 -0.00020 0.00000 0.00522 0.00568 2.59333 R11 2.03131 -0.00019 0.00000 -0.00107 -0.00107 2.03024 R12 2.58817 -0.00074 0.00000 0.00819 0.00826 2.59643 R13 2.02956 0.00006 0.00000 0.00096 0.00096 2.03051 R14 2.02339 0.00007 0.00000 -0.00002 -0.00002 2.02337 R15 2.02334 0.00009 0.00000 -0.00021 -0.00021 2.02312 R16 2.03005 0.00006 0.00000 0.00012 0.00012 2.03018 A1 2.00767 0.00013 0.00000 0.00273 0.00276 2.01043 A2 2.08216 -0.00001 0.00000 0.00306 0.00340 2.08557 A3 1.62275 0.00005 0.00000 -0.02862 -0.02724 1.59550 A4 2.10486 0.00004 0.00000 -0.00796 -0.00795 2.09691 A5 1.56517 -0.00022 0.00000 0.02710 0.02894 1.59411 A6 1.90544 -0.00016 0.00000 0.00648 0.00263 1.90807 A7 2.09234 0.00061 0.00000 -0.00291 -0.00295 2.08939 A8 2.08546 0.00012 0.00000 0.00914 0.00969 2.09515 A9 1.89282 -0.00015 0.00000 0.01362 0.00971 1.90253 A10 2.01243 -0.00034 0.00000 -0.00434 -0.00446 2.00797 A11 1.56607 -0.00054 0.00000 0.01418 0.01595 1.58203 A12 1.64613 -0.00023 0.00000 -0.03376 -0.03231 1.61382 A13 2.06188 0.00032 0.00000 0.00235 0.00226 2.06413 A14 2.07917 -0.00038 0.00000 -0.00761 -0.00750 2.07167 A15 2.11639 0.00011 0.00000 0.00442 0.00428 2.12067 A16 2.05691 0.00051 0.00000 0.00703 0.00716 2.06407 A17 2.12786 -0.00015 0.00000 -0.00612 -0.00668 2.12118 A18 2.07416 -0.00032 0.00000 -0.00279 -0.00254 2.07162 A19 1.74944 0.00023 0.00000 0.01830 0.01670 1.76614 A20 1.81018 -0.00005 0.00000 -0.00743 -0.00614 1.80405 A21 1.51103 -0.00015 0.00000 0.00793 0.00777 1.51880 A22 2.10503 -0.00035 0.00000 -0.01537 -0.01522 2.08981 A23 2.10010 0.00034 0.00000 0.00759 0.00754 2.10764 A24 2.00137 0.00002 0.00000 0.00071 0.00064 2.00201 A25 1.79153 0.00016 0.00000 -0.00992 -0.01161 1.77992 A26 1.48186 -0.00028 0.00000 0.01881 0.01892 1.50078 A27 1.80515 0.00001 0.00000 -0.00282 -0.00170 1.80345 A28 2.11722 -0.00010 0.00000 -0.01060 -0.01066 2.10656 A29 2.08703 -0.00006 0.00000 0.00256 0.00289 2.08993 A30 1.99870 0.00021 0.00000 0.00579 0.00570 2.00441 D1 0.11305 -0.00069 0.00000 -0.08714 -0.08716 0.02589 D2 2.78397 0.00013 0.00000 -0.08378 -0.08285 2.70112 D3 -1.64480 -0.00020 0.00000 -0.11221 -0.11194 -1.75675 D4 -2.56737 -0.00111 0.00000 -0.08254 -0.08353 -2.65090 D5 0.10355 -0.00029 0.00000 -0.07918 -0.07922 0.02434 D6 1.95796 -0.00062 0.00000 -0.10761 -0.10831 1.84965 D7 1.94497 -0.00074 0.00000 -0.11714 -0.11782 1.82715 D8 -1.66729 0.00007 0.00000 -0.11378 -0.11351 -1.78080 D9 0.18712 -0.00025 0.00000 -0.14221 -0.14260 0.04452 D10 2.84650 0.00029 0.00000 0.12491 0.12487 2.97136 D11 0.73509 0.00045 0.00000 0.13217 0.13231 0.86740 D12 -1.25491 0.00030 0.00000 0.12208 0.12222 -1.13269 D13 -1.42870 0.00041 0.00000 0.12861 0.12821 -1.30049 D14 2.74308 0.00057 0.00000 0.13587 0.13566 2.87873 D15 0.75308 0.00042 0.00000 0.12577 0.12557 0.87865 D16 0.70896 0.00033 0.00000 0.13247 0.13236 0.84131 D17 -1.40245 0.00049 0.00000 0.13973 0.13980 -1.26265 D18 2.89073 0.00033 0.00000 0.12964 0.12971 3.02045 D19 -1.04769 0.00031 0.00000 0.12759 0.12748 -0.92021 D20 3.05005 0.00062 0.00000 0.13965 0.13962 -3.09352 D21 1.05042 0.00064 0.00000 0.13735 0.13740 1.18781 D22 3.11357 -0.00010 0.00000 0.12249 0.12220 -3.04742 D23 0.92812 0.00021 0.00000 0.13455 0.13433 1.06245 D24 -1.07151 0.00023 0.00000 0.13225 0.13211 -0.93940 D25 1.10018 0.00030 0.00000 0.12672 0.12661 1.22680 D26 -1.08527 0.00060 0.00000 0.13878 0.13875 -0.94652 D27 -3.08490 0.00062 0.00000 0.13648 0.13653 -2.94837 D28 0.01340 0.00009 0.00000 -0.00924 -0.00929 0.00411 D29 2.91728 0.00024 0.00000 -0.01861 -0.01927 2.89801 D30 -2.88423 -0.00009 0.00000 -0.00426 -0.00374 -2.88797 D31 0.01965 0.00006 0.00000 -0.01363 -0.01372 0.00593 D32 -1.84936 -0.00018 0.00000 -0.01403 -0.01467 -1.86403 D33 0.11857 -0.00023 0.00000 -0.01696 -0.01726 0.10131 D34 2.82771 -0.00020 0.00000 -0.03571 -0.03548 2.79223 D35 1.04591 0.00010 0.00000 -0.01768 -0.01890 1.02701 D36 3.01383 0.00005 0.00000 -0.02062 -0.02149 2.99235 D37 -0.56021 0.00008 0.00000 -0.03936 -0.03971 -0.59992 D38 -0.99677 -0.00008 0.00000 -0.02635 -0.02522 -1.02199 D39 0.60396 -0.00034 0.00000 -0.01254 -0.01232 0.59164 D40 -2.98018 -0.00017 0.00000 -0.01695 -0.01620 -2.99639 D41 1.90483 0.00017 0.00000 -0.03453 -0.03396 1.87087 D42 -2.77762 -0.00009 0.00000 -0.02072 -0.02106 -2.79868 D43 -0.07858 0.00008 0.00000 -0.02514 -0.02495 -0.10352 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.259099 0.001800 NO RMS Displacement 0.069388 0.001200 NO Predicted change in Energy=-9.138750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727894 1.349883 -0.762784 2 1 0 -0.628367 1.656693 -1.787622 3 1 0 -1.116325 2.095987 -0.099060 4 6 0 0.072510 0.341953 -0.276685 5 1 0 0.805179 -0.112403 -0.917903 6 1 0 0.290900 0.288357 0.771043 7 6 0 -2.199056 -1.147747 0.475582 8 1 0 -2.311900 -1.483736 1.489726 9 6 0 -3.015527 -0.113970 0.029531 10 1 0 -3.723067 0.308930 0.718577 11 6 0 -1.087664 -1.538494 -0.228281 12 1 0 -0.401833 -2.242340 0.206220 13 1 0 -1.078049 -1.506572 -1.298485 14 6 0 -2.750268 0.558044 -1.139154 15 1 0 -2.314298 0.050220 -1.974742 16 1 0 -3.317146 1.435516 -1.389880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074398 0.000000 3 H 1.071485 1.811718 0.000000 4 C 1.375813 2.121956 2.126385 0.000000 5 H 2.124301 2.437451 3.039683 1.074432 0.000000 6 H 2.125419 3.043709 2.450488 1.071589 1.810423 7 C 3.152146 3.931163 3.467611 2.818709 3.469750 8 H 3.951237 4.841238 4.094881 3.484072 4.170541 9 C 2.829116 3.483652 2.916747 3.136496 3.936424 10 H 3.499867 4.204125 3.264537 3.924034 4.833280 11 C 2.959366 3.584929 3.636890 2.210074 2.468232 12 H 3.734883 4.385109 4.407354 2.671473 2.693912 13 H 2.927271 3.232292 3.797171 2.405183 2.373836 14 C 2.204236 2.475885 2.473223 2.959497 3.624866 15 H 2.382151 2.336265 3.022992 2.943698 3.297650 16 H 2.665485 2.727023 2.635536 3.731602 4.428587 6 7 8 9 10 6 H 0.000000 7 C 2.889563 0.000000 8 H 3.229766 1.074295 0.000000 9 C 3.412356 1.390784 2.122149 0.000000 10 H 4.014363 2.122160 2.408260 1.074355 0.000000 11 C 2.497293 1.372333 2.110284 2.410890 3.354827 12 H 2.683902 2.121486 2.423060 3.375289 4.219251 13 H 3.062472 2.129020 3.049103 2.730712 3.789551 14 C 3.601428 2.412660 3.357386 1.373969 2.111766 15 H 3.792506 2.729926 3.788874 2.129740 3.050496 16 H 4.359308 3.376881 4.221929 2.122878 2.424780 11 12 13 14 15 11 C 0.000000 12 H 1.074502 0.000000 13 H 1.070723 1.806311 0.000000 14 C 2.826555 3.894525 2.661642 0.000000 15 H 2.660596 3.697289 2.099818 1.070590 0.000000 16 H 3.894181 4.957138 3.698350 1.074324 1.807433 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 1.543872 -0.665380 -0.212307 2 1 0 2.054835 -1.161828 0.591923 3 1 0 1.465720 -1.229339 -1.120008 4 6 0 1.512153 0.709597 -0.248293 5 1 0 2.017834 1.274074 0.513321 6 1 0 1.386695 1.219073 -1.182636 7 6 0 -1.306162 0.679286 -0.284457 8 1 0 -1.840815 1.185621 -1.066684 9 6 0 -1.283651 -0.711273 -0.295401 10 1 0 -1.798650 -1.222176 -1.087861 11 6 0 -0.446938 1.404272 0.502582 12 1 0 -0.392194 2.471370 0.389190 13 1 0 -0.145067 1.040221 1.463202 14 6 0 -0.405078 -1.421926 0.486183 15 1 0 -0.115354 -1.059350 1.450943 16 1 0 -0.318177 -2.485122 0.358765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433372 3.6259563 2.3560995 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5331664639 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001996 0.000503 -0.005219 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724183. 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(RHF) = -231.603114150 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0019 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 -0.002407005 0.000961606 -0.000652988 2 1 0.000188943 0.000430164 0.000567302 3 1 0.000376466 -0.000409465 -0.000173175 4 6 0.000558953 -0.003255433 0.000055413 5 1 -0.000418523 0.000107261 0.000192892 6 1 -0.000160010 0.000161379 -0.000491460 7 6 0.002318822 -0.000336108 0.000571071 8 1 -0.000398109 -0.000344715 0.000077280 9 6 -0.000194154 0.003084313 -0.002309282 10 1 -0.000631474 -0.000454034 -0.000131123 11 6 -0.000051577 0.000801073 0.001043081 12 1 -0.000007710 -0.000024315 -0.000292772 13 1 0.000541362 0.000647863 -0.000202344 14 6 0.000408888 -0.001170114 0.002403260 15 1 -0.000285307 -0.000102869 -0.000317342 16 1 0.000160434 -0.000096606 -0.000339813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255433 RMS 0.001033700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203118 RMS 0.000472346 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10980 0.00216 0.01350 0.01552 0.01612 Eigenvalues --- 0.01844 0.02233 0.02868 0.03232 0.03415 Eigenvalues --- 0.04061 0.04326 0.04493 0.05008 0.05691 Eigenvalues --- 0.05731 0.06005 0.06312 0.07229 0.07436 Eigenvalues --- 0.09258 0.10036 0.10443 0.11061 0.11530 Eigenvalues --- 0.14604 0.19568 0.20821 0.28847 0.29399 Eigenvalues --- 0.29729 0.30125 0.30584 0.34099 0.39050 Eigenvalues --- 0.40153 0.40307 0.40635 0.40877 0.41064 Eigenvalues --- 0.41243 0.86527 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R10 R12 1 0.59521 0.57890 0.21510 -0.16198 -0.15990 D2 D42 D39 D4 D37 1 0.15360 -0.15346 -0.14567 -0.14368 0.14244 RFO step: Lambda0=9.734552004D-06 Lambda=-3.17726778D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02541495 RMS(Int)= 0.00034658 Iteration 2 RMS(Cart)= 0.00043479 RMS(Int)= 0.00011260 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03032 -0.00040 0.00000 -0.00183 -0.00183 2.02848 R2 2.02481 -0.00053 0.00000 -0.00244 -0.00244 2.02237 R3 2.59991 0.00158 0.00000 0.00156 0.00148 2.60139 R4 4.16540 -0.00079 0.00000 0.00877 0.00871 4.17412 R5 2.03038 -0.00045 0.00000 -0.00197 -0.00197 2.02841 R6 2.02501 -0.00052 0.00000 -0.00237 -0.00237 2.02264 R7 4.17643 -0.00207 0.00000 -0.01874 -0.01874 4.15769 R8 2.03012 0.00022 0.00000 0.00032 0.00032 2.03045 R9 2.62820 0.00177 0.00000 0.01059 0.01068 2.63888 R10 2.59333 -0.00056 0.00000 -0.00834 -0.00830 2.58504 R11 2.03024 0.00015 0.00000 0.00017 0.00017 2.03041 R12 2.59643 -0.00220 0.00000 -0.01357 -0.01352 2.58290 R13 2.03051 -0.00011 0.00000 -0.00047 -0.00047 2.03004 R14 2.02337 0.00023 0.00000 0.00007 0.00007 2.02345 R15 2.02312 0.00018 0.00000 0.00073 0.00073 2.02385 R16 2.03018 -0.00008 0.00000 0.00001 0.00001 2.03019 A1 2.01043 -0.00006 0.00000 -0.00002 -0.00002 2.01041 A2 2.08557 -0.00003 0.00000 0.00546 0.00547 2.09103 A3 1.59550 0.00024 0.00000 -0.00949 -0.00922 1.58628 A4 2.09691 -0.00001 0.00000 -0.00476 -0.00471 2.09220 A5 1.59411 0.00017 0.00000 0.01143 0.01164 1.60575 A6 1.90807 -0.00018 0.00000 -0.00336 -0.00391 1.90417 A7 2.08939 0.00010 0.00000 0.00196 0.00198 2.09137 A8 2.09515 -0.00018 0.00000 -0.00314 -0.00313 2.09202 A9 1.90253 0.00010 0.00000 0.00195 0.00143 1.90396 A10 2.00797 0.00007 0.00000 0.00256 0.00256 2.01053 A11 1.58203 -0.00006 0.00000 0.00811 0.00828 1.59031 A12 1.61382 -0.00002 0.00000 -0.01273 -0.01252 1.60131 A13 2.06413 -0.00002 0.00000 0.00072 0.00062 2.06476 A14 2.07167 0.00018 0.00000 0.00674 0.00667 2.07835 A15 2.12067 -0.00007 0.00000 -0.00228 -0.00238 2.11829 A16 2.06407 -0.00015 0.00000 0.00086 0.00078 2.06485 A17 2.12118 0.00007 0.00000 -0.00368 -0.00377 2.11741 A18 2.07162 0.00016 0.00000 0.00756 0.00750 2.07913 A19 1.76614 0.00007 0.00000 0.01235 0.01218 1.77832 A20 1.80405 0.00006 0.00000 0.00082 0.00086 1.80490 A21 1.51880 -0.00058 0.00000 -0.02783 -0.02782 1.49098 A22 2.08981 0.00018 0.00000 0.00507 0.00504 2.09485 A23 2.10764 0.00006 0.00000 0.00325 0.00329 2.11093 A24 2.00201 -0.00007 0.00000 -0.00299 -0.00309 1.99892 A25 1.77992 0.00007 0.00000 -0.00737 -0.00760 1.77232 A26 1.50078 0.00001 0.00000 -0.00367 -0.00364 1.49715 A27 1.80345 0.00009 0.00000 0.00146 0.00164 1.80510 A28 2.10656 0.00017 0.00000 0.00341 0.00338 2.10994 A29 2.08993 -0.00006 0.00000 0.00674 0.00677 2.09669 A30 2.00441 -0.00018 0.00000 -0.00634 -0.00636 1.99805 D1 0.02589 -0.00019 0.00000 -0.02914 -0.02912 -0.00324 D2 2.70112 -0.00018 0.00000 -0.02515 -0.02502 2.67610 D3 -1.75675 -0.00023 0.00000 -0.04146 -0.04136 -1.79811 D4 -2.65090 0.00007 0.00000 -0.03081 -0.03093 -2.68183 D5 0.02434 0.00008 0.00000 -0.02682 -0.02683 -0.00250 D6 1.84965 0.00003 0.00000 -0.04312 -0.04317 1.80648 D7 1.82715 -0.00002 0.00000 -0.04054 -0.04058 1.78657 D8 -1.78080 -0.00001 0.00000 -0.03655 -0.03648 -1.81728 D9 0.04452 -0.00006 0.00000 -0.05285 -0.05282 -0.00830 D10 2.97136 0.00026 0.00000 0.05120 0.05124 3.02260 D11 0.86740 0.00008 0.00000 0.04878 0.04881 0.91621 D12 -1.13269 0.00026 0.00000 0.05609 0.05613 -1.07656 D13 -1.30049 0.00021 0.00000 0.05126 0.05126 -1.24923 D14 2.87873 0.00003 0.00000 0.04885 0.04883 2.92756 D15 0.87865 0.00021 0.00000 0.05616 0.05615 0.93480 D16 0.84131 0.00023 0.00000 0.05016 0.05016 0.89147 D17 -1.26265 0.00005 0.00000 0.04775 0.04773 -1.21492 D18 3.02045 0.00023 0.00000 0.05505 0.05505 3.07549 D19 -0.92021 0.00026 0.00000 0.04344 0.04349 -0.87671 D20 -3.09352 0.00001 0.00000 0.03227 0.03229 -3.06123 D21 1.18781 0.00021 0.00000 0.04191 0.04188 1.22969 D22 -3.04742 0.00015 0.00000 0.03753 0.03756 -3.00986 D23 1.06245 -0.00010 0.00000 0.02636 0.02635 1.08880 D24 -0.93940 0.00010 0.00000 0.03601 0.03594 -0.90346 D25 1.22680 0.00008 0.00000 0.03496 0.03503 1.26182 D26 -0.94652 -0.00017 0.00000 0.02379 0.02382 -0.92270 D27 -2.94837 0.00003 0.00000 0.03343 0.03341 -2.91496 D28 0.00411 0.00010 0.00000 -0.00457 -0.00456 -0.00045 D29 2.89801 0.00049 0.00000 0.01843 0.01833 2.91634 D30 -2.88797 -0.00033 0.00000 -0.02932 -0.02921 -2.91718 D31 0.00593 0.00006 0.00000 -0.00632 -0.00633 -0.00039 D32 -1.86403 -0.00036 0.00000 -0.02282 -0.02292 -1.88695 D33 0.10131 -0.00016 0.00000 -0.01085 -0.01086 0.09045 D34 2.79223 0.00028 0.00000 0.00195 0.00197 2.79419 D35 1.02701 0.00004 0.00000 0.00119 0.00107 1.02808 D36 2.99235 0.00025 0.00000 0.01316 0.01313 3.00548 D37 -0.59992 0.00068 0.00000 0.02596 0.02596 -0.57397 D38 -1.02199 0.00004 0.00000 -0.00371 -0.00358 -1.02557 D39 0.59164 0.00014 0.00000 -0.01170 -0.01171 0.57993 D40 -2.99639 -0.00009 0.00000 -0.00349 -0.00339 -2.99978 D41 1.87087 0.00039 0.00000 0.01845 0.01855 1.88942 D42 -2.79868 0.00049 0.00000 0.01046 0.01042 -2.78826 D43 -0.10352 0.00026 0.00000 0.01867 0.01874 -0.08478 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.090940 0.001800 NO RMS Displacement 0.025408 0.001200 NO Predicted change in Energy=-1.626619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730137 1.351653 -0.746241 2 1 0 -0.646883 1.692702 -1.760637 3 1 0 -1.112923 2.071999 -0.053503 4 6 0 0.079645 0.332519 -0.298318 5 1 0 0.788671 -0.118715 -0.966027 6 1 0 0.325798 0.265056 0.741138 7 6 0 -2.196966 -1.134858 0.486539 8 1 0 -2.324324 -1.472467 1.498605 9 6 0 -3.019220 -0.105504 0.023546 10 1 0 -3.746800 0.307677 0.697596 11 6 0 -1.088821 -1.529698 -0.211589 12 1 0 -0.403234 -2.234114 0.221752 13 1 0 -1.069289 -1.490910 -1.281471 14 6 0 -2.748653 0.548529 -1.145732 15 1 0 -2.295536 0.036466 -1.970031 16 1 0 -3.314134 1.419987 -1.419543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073427 0.000000 3 H 1.070191 1.809798 0.000000 4 C 1.376595 2.125163 2.123191 0.000000 5 H 2.125339 2.444065 3.041050 1.073390 0.000000 6 H 2.123202 3.040257 2.442624 1.070332 1.809956 7 C 3.139120 3.930350 3.427933 2.819956 3.472250 8 H 3.944163 4.843012 4.054598 3.502282 4.194972 9 C 2.820599 3.470567 2.895068 3.146176 3.934394 10 H 3.503543 4.191741 3.257958 3.954004 4.849737 11 C 2.952404 3.602599 3.605245 2.200156 2.466784 12 H 3.728485 4.405578 4.372874 2.662940 2.703029 13 H 2.912330 3.247062 3.768837 2.368868 2.331188 14 C 2.208848 2.470764 2.487878 2.960411 3.604187 15 H 2.382825 2.346277 3.035630 2.919547 3.247219 16 H 2.671151 2.702766 2.671426 3.735969 4.405257 6 7 8 9 10 6 H 0.000000 7 C 2.896363 0.000000 8 H 3.258204 1.074466 0.000000 9 C 3.441133 1.396437 2.127738 0.000000 10 H 4.073054 2.127778 2.415361 1.074447 0.000000 11 C 2.475879 1.367943 2.110571 2.410406 3.356698 12 H 2.654637 2.120366 2.429208 3.378410 4.226887 13 H 3.020038 2.127038 3.050291 2.724822 3.784269 14 C 3.618409 2.408829 3.355145 1.366812 2.110016 15 H 3.778105 2.723317 3.782743 2.125612 3.048928 16 H 4.387654 3.377639 4.226298 2.120518 2.430372 11 12 13 14 15 11 C 0.000000 12 H 1.074252 0.000000 13 H 1.070763 1.804345 0.000000 14 C 2.818987 3.887686 2.645373 0.000000 15 H 2.645968 3.679709 2.076217 1.070977 0.000000 16 H 3.887391 4.951731 3.678548 1.074328 1.804081 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 1.515104 -0.710177 -0.235030 2 1 0 2.014825 -1.257054 0.541790 3 1 0 1.399426 -1.235817 -1.160033 4 6 0 1.538696 0.666191 -0.226809 5 1 0 2.054068 1.186643 0.557849 6 1 0 1.443565 1.206368 -1.145923 7 6 0 -1.280074 0.717398 -0.290576 8 1 0 -1.813529 1.235591 -1.066062 9 6 0 -1.304800 -0.678819 -0.289211 10 1 0 -1.856609 -1.179384 -1.063405 11 6 0 -0.401262 1.414794 0.492109 12 1 0 -0.313095 2.479905 0.383569 13 1 0 -0.095834 1.038447 1.446891 14 6 0 -0.451123 -1.403752 0.494296 15 1 0 -0.137180 -1.037355 1.450427 16 1 0 -0.394888 -2.471149 0.386223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4559341 3.6335031 2.3601176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7694766498 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.000763 -0.000891 0.015656 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. 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(RHF) = -231.603164548 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0017 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 0.000553679 -0.000436588 -0.000167184 2 1 0.000134473 0.000089953 -0.000203865 3 1 -0.000294044 0.000342218 0.000205730 4 6 -0.000540226 0.000756240 0.000204475 5 1 0.000256833 0.000106847 -0.000183496 6 1 0.000325155 0.000056779 0.000318471 7 6 -0.003321310 0.001237176 0.000227942 8 1 0.000212587 0.000116060 -0.000007627 9 6 0.000299608 -0.003187188 0.003032628 10 1 0.000284309 0.000281005 0.000071353 11 6 0.002128770 -0.000717628 -0.001094973 12 1 -0.000000051 -0.000033415 0.000144954 13 1 -0.000610722 -0.000583191 0.000031508 14 6 0.000861962 0.002091564 -0.002937555 15 1 -0.000096735 -0.000087311 0.000153106 16 1 -0.000194287 -0.000032519 0.000204533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321310 RMS 0.001072356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167350 RMS 0.000481709 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12108 0.00004 0.00819 0.01433 0.01697 Eigenvalues --- 0.01824 0.02205 0.02919 0.03241 0.03414 Eigenvalues --- 0.04041 0.04186 0.04523 0.04884 0.05667 Eigenvalues --- 0.05721 0.05997 0.06213 0.07266 0.07430 Eigenvalues --- 0.09208 0.10010 0.10612 0.10916 0.11697 Eigenvalues --- 0.14591 0.19983 0.20828 0.28847 0.29399 Eigenvalues --- 0.29730 0.30382 0.32393 0.34184 0.40153 Eigenvalues --- 0.40295 0.40522 0.40635 0.41063 0.41230 Eigenvalues --- 0.43868 0.86458 Eigenvectors required to have negative eigenvalues: R7 R4 R9 D2 D42 1 -0.60687 -0.55857 -0.20424 -0.18917 0.16091 R10 R12 D4 D39 D37 1 0.15516 0.15019 0.13994 0.13304 -0.12592 RFO step: Lambda0=4.203434777D-06 Lambda=-2.52013797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07366829 RMS(Int)= 0.00283628 Iteration 2 RMS(Cart)= 0.00349320 RMS(Int)= 0.00089971 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00089971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00023 0.00000 0.00109 0.00109 2.02958 R2 2.02237 0.00047 0.00000 0.00441 0.00441 2.02678 R3 2.60139 -0.00014 0.00000 0.00018 -0.00037 2.60102 R4 4.17412 0.00006 0.00000 -0.05004 -0.05031 4.12381 R5 2.02841 0.00024 0.00000 0.00255 0.00255 2.03096 R6 2.02264 0.00038 0.00000 0.00247 0.00247 2.02510 R7 4.15769 0.00097 0.00000 0.05840 0.05834 4.21603 R8 2.03045 -0.00007 0.00000 -0.00034 -0.00034 2.03011 R9 2.63888 -0.00159 0.00000 0.00239 0.00291 2.64180 R10 2.58504 0.00213 0.00000 0.02078 0.02130 2.60634 R11 2.03041 -0.00004 0.00000 -0.00069 -0.00069 2.02972 R12 2.58290 0.00317 0.00000 0.02950 0.02953 2.61243 R13 2.03004 0.00008 0.00000 0.00044 0.00044 2.03048 R14 2.02345 -0.00006 0.00000 -0.00016 -0.00016 2.02329 R15 2.02385 -0.00012 0.00000 -0.00108 -0.00108 2.02277 R16 2.03019 0.00002 0.00000 0.00022 0.00022 2.03041 A1 2.01041 -0.00002 0.00000 -0.00257 -0.00259 2.00783 A2 2.09103 0.00003 0.00000 0.00395 0.00417 2.09520 A3 1.58628 0.00000 0.00000 -0.02542 -0.02377 1.56251 A4 2.09220 -0.00001 0.00000 -0.00371 -0.00348 2.08872 A5 1.60575 -0.00007 0.00000 0.03030 0.03225 1.63800 A6 1.90417 0.00008 0.00000 -0.00002 -0.00442 1.89975 A7 2.09137 -0.00019 0.00000 -0.01117 -0.01125 2.08013 A8 2.09202 0.00008 0.00000 0.01242 0.01288 2.10490 A9 1.90396 0.00027 0.00000 0.00654 0.00246 1.90642 A10 2.01053 0.00000 0.00000 -0.00174 -0.00167 2.00887 A11 1.59031 0.00007 0.00000 0.02817 0.03007 1.62038 A12 1.60131 -0.00010 0.00000 -0.03432 -0.03269 1.56862 A13 2.06476 0.00003 0.00000 0.00037 0.00001 2.06477 A14 2.07835 -0.00010 0.00000 -0.01028 -0.01049 2.06785 A15 2.11829 0.00002 0.00000 0.00400 0.00403 2.12232 A16 2.06485 0.00002 0.00000 0.00265 0.00243 2.06728 A17 2.11741 0.00015 0.00000 -0.00250 -0.00310 2.11432 A18 2.07913 -0.00022 0.00000 -0.00735 -0.00728 2.07185 A19 1.77832 -0.00031 0.00000 -0.00056 -0.00227 1.77604 A20 1.80490 0.00014 0.00000 0.00168 0.00289 1.80780 A21 1.49098 0.00058 0.00000 0.02194 0.02202 1.51300 A22 2.09485 0.00001 0.00000 -0.01112 -0.01110 2.08374 A23 2.11093 -0.00021 0.00000 -0.00651 -0.00636 2.10457 A24 1.99892 0.00005 0.00000 0.00901 0.00879 2.00772 A25 1.77232 -0.00023 0.00000 -0.01920 -0.02083 1.75148 A26 1.49715 0.00024 0.00000 0.03975 0.03961 1.53675 A27 1.80510 0.00009 0.00000 0.00264 0.00379 1.80889 A28 2.10994 -0.00016 0.00000 -0.01147 -0.01141 2.09853 A29 2.09669 0.00002 0.00000 -0.00648 -0.00624 2.09045 A30 1.99805 0.00010 0.00000 0.00971 0.00935 2.00739 D1 -0.00324 0.00007 0.00000 -0.08573 -0.08575 -0.08899 D2 2.67610 -0.00020 0.00000 -0.08738 -0.08633 2.58976 D3 -1.79811 -0.00011 0.00000 -0.11989 -0.11945 -1.91756 D4 -2.68183 0.00009 0.00000 -0.07938 -0.08049 -2.76232 D5 -0.00250 -0.00018 0.00000 -0.08103 -0.08107 -0.08356 D6 1.80648 -0.00009 0.00000 -0.11355 -0.11418 1.69230 D7 1.78657 0.00014 0.00000 -0.11560 -0.11631 1.67026 D8 -1.81728 -0.00013 0.00000 -0.11725 -0.11689 -1.93417 D9 -0.00830 -0.00004 0.00000 -0.14976 -0.15001 -0.15831 D10 3.02260 -0.00010 0.00000 0.13117 0.13112 -3.12946 D11 0.91621 0.00003 0.00000 0.13586 0.13619 1.05240 D12 -1.07656 -0.00014 0.00000 0.11672 0.11686 -0.95970 D13 -1.24923 -0.00012 0.00000 0.12845 0.12805 -1.12118 D14 2.92756 0.00000 0.00000 0.13314 0.13312 3.06068 D15 0.93480 -0.00016 0.00000 0.11400 0.11379 1.04858 D16 0.89147 -0.00015 0.00000 0.13754 0.13726 1.02873 D17 -1.21492 -0.00002 0.00000 0.14223 0.14233 -1.07259 D18 3.07549 -0.00019 0.00000 0.12309 0.12300 -3.08469 D19 -0.87671 -0.00008 0.00000 0.13171 0.13131 -0.74541 D20 -3.06123 -0.00002 0.00000 0.14361 0.14342 -2.91781 D21 1.22969 -0.00020 0.00000 0.12937 0.12916 1.35885 D22 -3.00986 0.00003 0.00000 0.13039 0.12992 -2.87994 D23 1.08880 0.00009 0.00000 0.14229 0.14204 1.23084 D24 -0.90346 -0.00009 0.00000 0.12805 0.12778 -0.77568 D25 1.26182 0.00003 0.00000 0.13216 0.13210 1.39392 D26 -0.92270 0.00009 0.00000 0.14405 0.14422 -0.77848 D27 -2.91496 -0.00009 0.00000 0.12981 0.12995 -2.78500 D28 -0.00045 -0.00011 0.00000 -0.01633 -0.01623 -0.01668 D29 2.91634 -0.00037 0.00000 -0.05380 -0.05438 2.86196 D30 -2.91718 0.00017 0.00000 0.01504 0.01591 -2.90128 D31 -0.00039 -0.00009 0.00000 -0.02243 -0.02224 -0.02263 D32 -1.88695 0.00013 0.00000 0.00822 0.00760 -1.87935 D33 0.09045 0.00009 0.00000 0.00460 0.00434 0.09479 D34 2.79419 -0.00032 0.00000 -0.01603 -0.01568 2.77852 D35 1.02808 -0.00014 0.00000 -0.02204 -0.02327 1.00480 D36 3.00548 -0.00018 0.00000 -0.02565 -0.02653 2.97894 D37 -0.57397 -0.00059 0.00000 -0.04628 -0.04655 -0.62051 D38 -1.02557 -0.00003 0.00000 -0.02713 -0.02565 -1.05122 D39 0.57993 0.00008 0.00000 0.00584 0.00612 0.58605 D40 -2.99978 0.00001 0.00000 -0.01359 -0.01283 -3.01260 D41 1.88942 -0.00026 0.00000 -0.06363 -0.06267 1.82675 D42 -2.78826 -0.00015 0.00000 -0.03067 -0.03090 -2.81916 D43 -0.08478 -0.00022 0.00000 -0.05009 -0.04984 -0.13463 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.252286 0.001800 NO RMS Displacement 0.073683 0.001200 NO Predicted change in Energy=-1.745439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758519 1.366946 -0.687391 2 1 0 -0.704773 1.808000 -1.665179 3 1 0 -1.144915 2.009253 0.079712 4 6 0 0.086485 0.334245 -0.349787 5 1 0 0.738022 -0.076179 -1.099531 6 1 0 0.422378 0.212265 0.660512 7 6 0 -2.213211 -1.124969 0.496420 8 1 0 -2.332546 -1.413920 1.524213 9 6 0 -3.024071 -0.101420 -0.002779 10 1 0 -3.745716 0.346373 0.654767 11 6 0 -1.090847 -1.553323 -0.181107 12 1 0 -0.411360 -2.232290 0.300364 13 1 0 -1.078910 -1.583299 -1.251299 14 6 0 -2.715856 0.541593 -1.187126 15 1 0 -2.245349 0.005241 -1.985068 16 1 0 -3.283617 1.401805 -1.490638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.072523 1.810766 0.000000 4 C 1.376401 2.127980 2.122843 0.000000 5 H 2.119459 2.439620 3.047145 1.074740 0.000000 6 H 2.131818 3.037381 2.454160 1.071638 1.811238 7 C 3.118842 3.943374 3.337402 2.852012 3.515223 8 H 3.886126 4.816912 3.900663 3.524155 4.254642 9 C 2.785232 3.433453 2.827185 3.160028 3.918781 10 H 3.430204 4.094611 3.140068 3.961696 4.833220 11 C 2.982404 3.694592 3.572520 2.231026 2.523929 12 H 3.748424 4.502599 4.310160 2.694003 2.815955 13 H 3.020693 3.436885 3.831759 2.418232 2.365520 14 C 2.182226 2.424206 2.495348 2.932106 3.509785 15 H 2.397680 2.392832 3.080639 2.867026 3.113086 16 H 2.650007 2.616465 2.721955 3.714674 4.302438 6 7 8 9 10 6 H 0.000000 7 C 2.959975 0.000000 8 H 3.313618 1.074288 0.000000 9 C 3.523686 1.397979 2.128983 0.000000 10 H 4.170255 2.130374 2.419012 1.074084 0.000000 11 C 2.472948 1.379214 2.114088 2.424289 3.369846 12 H 2.607811 2.123974 2.420433 3.385080 4.230016 13 H 3.022075 2.133360 3.050207 2.745618 3.803758 14 C 3.656602 2.421654 3.364866 1.382440 2.119267 15 H 3.762808 2.726937 3.786381 2.132430 3.055520 16 H 4.447117 3.388031 4.233459 2.130909 2.435207 11 12 13 14 15 11 C 0.000000 12 H 1.074484 0.000000 13 H 1.070678 1.809551 0.000000 14 C 2.835736 3.900995 2.683072 0.000000 15 H 2.648824 3.686904 2.102963 1.070403 0.000000 16 H 3.905878 4.966306 3.718717 1.074447 1.809102 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 1.520463 -0.642395 -0.289016 2 1 0 2.065822 -1.241358 0.416189 3 1 0 1.369294 -1.096259 -1.248944 4 6 0 1.525086 0.729433 -0.177010 5 1 0 2.009497 1.184629 0.667507 6 1 0 1.455560 1.348235 -1.049168 7 6 0 -1.322335 0.640240 -0.311949 8 1 0 -1.848273 1.105352 -1.125062 9 6 0 -1.262412 -0.755928 -0.273609 10 1 0 -1.757051 -1.310741 -1.048961 11 6 0 -0.495476 1.420787 0.468616 12 1 0 -0.463212 2.482211 0.304748 13 1 0 -0.219997 1.105937 1.454178 14 6 0 -0.349685 -1.410481 0.532387 15 1 0 -0.065229 -0.991217 1.475290 16 1 0 -0.240262 -2.476729 0.457710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4120101 3.6309517 2.3590123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2172941338 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.002875 0.000647 -0.025621 Ang= 2.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724209. 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(RHF) = -231.602353760 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0021 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 -0.004261151 0.000858166 -0.001270339 2 1 0.000517912 -0.000397411 0.000034444 3 1 0.001132600 0.000140775 -0.001039207 4 6 0.000512919 -0.005029007 0.000387670 5 1 0.000439686 0.000244916 0.000804265 6 1 -0.001101975 0.000487995 -0.000457982 7 6 0.003258206 0.003574178 -0.004614252 8 1 -0.001100037 -0.000429578 -0.000043708 9 6 0.006157212 -0.000262643 -0.004847306 10 1 -0.000855667 -0.000826204 -0.000180484 11 6 -0.005452740 0.004450988 0.003418583 12 1 0.000174565 -0.000002609 -0.000886552 13 1 0.000927211 0.000878318 -0.000317139 14 6 -0.000724052 -0.004294540 0.009790033 15 1 0.000070332 0.000614870 -0.000848648 16 1 0.000304979 -0.000008213 0.000070624 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790033 RMS 0.002662935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008333160 RMS 0.001487894 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12096 0.00151 0.00817 0.01432 0.01732 Eigenvalues --- 0.01823 0.02218 0.02920 0.03240 0.03426 Eigenvalues --- 0.04063 0.04198 0.04538 0.04898 0.05687 Eigenvalues --- 0.05751 0.06041 0.06236 0.07270 0.07436 Eigenvalues --- 0.09203 0.09997 0.10429 0.10876 0.11645 Eigenvalues --- 0.14571 0.20041 0.20840 0.28847 0.29400 Eigenvalues --- 0.29730 0.30384 0.32621 0.34227 0.40153 Eigenvalues --- 0.40295 0.40528 0.40635 0.41063 0.41233 Eigenvalues --- 0.43998 0.86416 Eigenvectors required to have negative eigenvalues: R7 R4 R9 D2 R10 1 -0.60439 -0.55992 -0.20421 -0.19363 0.15989 D42 R12 D4 D39 D37 1 0.15828 0.14741 0.13588 0.13228 -0.12866 RFO step: Lambda0=4.766789065D-05 Lambda=-1.34469936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04778378 RMS(Int)= 0.00119236 Iteration 2 RMS(Cart)= 0.00147637 RMS(Int)= 0.00038284 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00038284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 -0.00017 0.00000 -0.00028 -0.00028 2.02929 R2 2.02678 -0.00107 0.00000 -0.00289 -0.00289 2.02388 R3 2.60102 0.00121 0.00000 0.00006 -0.00016 2.60086 R4 4.12381 -0.00201 0.00000 0.03523 0.03508 4.15889 R5 2.03096 -0.00039 0.00000 -0.00158 -0.00158 2.02938 R6 2.02510 -0.00083 0.00000 -0.00168 -0.00168 2.02342 R7 4.21603 -0.00359 0.00000 -0.02843 -0.02843 4.18760 R8 2.03011 0.00020 0.00000 0.00044 0.00044 2.03055 R9 2.64180 -0.00624 0.00000 -0.00668 -0.00646 2.63534 R10 2.60634 -0.00622 0.00000 -0.01866 -0.01842 2.58791 R11 2.02972 0.00012 0.00000 0.00063 0.00063 2.03036 R12 2.61243 -0.00833 0.00000 -0.02389 -0.02390 2.58854 R13 2.03048 -0.00029 0.00000 -0.00033 -0.00033 2.03015 R14 2.02329 0.00030 0.00000 0.00031 0.00031 2.02360 R15 2.02277 0.00036 0.00000 0.00081 0.00081 2.02358 R16 2.03041 -0.00019 0.00000 -0.00023 -0.00023 2.03018 A1 2.00783 -0.00004 0.00000 0.00183 0.00182 2.00965 A2 2.09520 0.00004 0.00000 -0.00285 -0.00279 2.09242 A3 1.56251 0.00116 0.00000 0.01506 0.01573 1.57825 A4 2.08872 -0.00009 0.00000 0.00191 0.00205 2.09076 A5 1.63800 0.00060 0.00000 -0.02130 -0.02044 1.61757 A6 1.89975 -0.00145 0.00000 0.00435 0.00248 1.90223 A7 2.08013 0.00069 0.00000 0.00749 0.00746 2.08759 A8 2.10490 -0.00059 0.00000 -0.00840 -0.00822 2.09668 A9 1.90642 -0.00153 0.00000 0.00102 -0.00066 1.90576 A10 2.00887 0.00000 0.00000 0.00155 0.00159 2.01045 A11 1.62038 0.00034 0.00000 -0.02173 -0.02091 1.59947 A12 1.56862 0.00105 0.00000 0.01913 0.01977 1.58839 A13 2.06477 -0.00059 0.00000 -0.00149 -0.00168 2.06310 A14 2.06785 0.00055 0.00000 0.00745 0.00732 2.07517 A15 2.12232 0.00025 0.00000 -0.00088 -0.00086 2.12146 A16 2.06728 -0.00036 0.00000 -0.00271 -0.00281 2.06447 A17 2.11432 0.00026 0.00000 0.00393 0.00367 2.11799 A18 2.07185 0.00031 0.00000 0.00457 0.00459 2.07644 A19 1.77604 0.00168 0.00000 0.00370 0.00303 1.77907 A20 1.80780 -0.00079 0.00000 -0.00328 -0.00279 1.80501 A21 1.51300 -0.00130 0.00000 -0.01814 -0.01813 1.49487 A22 2.08374 0.00006 0.00000 0.00715 0.00713 2.09088 A23 2.10457 0.00025 0.00000 0.00692 0.00699 2.11156 A24 2.00772 -0.00019 0.00000 -0.00699 -0.00713 2.00059 A25 1.75148 0.00179 0.00000 0.01793 0.01715 1.76864 A26 1.53675 -0.00079 0.00000 -0.03080 -0.03086 1.50589 A27 1.80889 -0.00082 0.00000 -0.00338 -0.00287 1.80602 A28 2.09853 0.00006 0.00000 0.00906 0.00916 2.10769 A29 2.09045 0.00000 0.00000 0.00410 0.00418 2.09463 A30 2.00739 -0.00019 0.00000 -0.00699 -0.00721 2.00018 D1 -0.08899 -0.00001 0.00000 0.05427 0.05428 -0.03471 D2 2.58976 0.00024 0.00000 0.05631 0.05675 2.64652 D3 -1.91756 0.00024 0.00000 0.07701 0.07716 -1.84040 D4 -2.76232 0.00022 0.00000 0.05164 0.05118 -2.71113 D5 -0.08356 0.00046 0.00000 0.05367 0.05366 -0.02990 D6 1.69230 0.00046 0.00000 0.07438 0.07407 1.76637 D7 1.67026 0.00051 0.00000 0.07453 0.07419 1.74445 D8 -1.93417 0.00075 0.00000 0.07656 0.07667 -1.85750 D9 -0.15831 0.00076 0.00000 0.09727 0.09708 -0.06123 D10 -3.12946 -0.00046 0.00000 -0.08737 -0.08740 3.06633 D11 1.05240 -0.00049 0.00000 -0.09191 -0.09173 0.96068 D12 -0.95970 -0.00003 0.00000 -0.07667 -0.07663 -1.03633 D13 -1.12118 -0.00041 0.00000 -0.08495 -0.08512 -1.20630 D14 3.06068 -0.00044 0.00000 -0.08949 -0.08945 2.97124 D15 1.04858 0.00002 0.00000 -0.07425 -0.07435 0.97423 D16 1.02873 -0.00068 0.00000 -0.09115 -0.09126 0.93747 D17 -1.07259 -0.00071 0.00000 -0.09569 -0.09559 -1.16818 D18 -3.08469 -0.00024 0.00000 -0.08045 -0.08050 3.11800 D19 -0.74541 0.00041 0.00000 -0.08125 -0.08144 -0.82685 D20 -2.91781 -0.00006 0.00000 -0.08943 -0.08952 -3.00733 D21 1.35885 0.00049 0.00000 -0.07773 -0.07786 1.28100 D22 -2.87994 -0.00007 0.00000 -0.08009 -0.08028 -2.96022 D23 1.23084 -0.00054 0.00000 -0.08827 -0.08836 1.14248 D24 -0.77568 0.00001 0.00000 -0.07657 -0.07670 -0.85238 D25 1.39392 -0.00013 0.00000 -0.08222 -0.08224 1.31168 D26 -0.77848 -0.00060 0.00000 -0.09040 -0.09032 -0.86880 D27 -2.78500 -0.00005 0.00000 -0.07870 -0.07865 -2.86366 D28 -0.01668 0.00020 0.00000 0.01215 0.01219 -0.00449 D29 2.86196 0.00114 0.00000 0.03793 0.03767 2.89964 D30 -2.90128 -0.00084 0.00000 -0.01158 -0.01118 -2.91245 D31 -0.02263 0.00010 0.00000 0.01421 0.01430 -0.00833 D32 -1.87935 -0.00038 0.00000 -0.00985 -0.01012 -1.88947 D33 0.09479 -0.00015 0.00000 -0.00797 -0.00808 0.08671 D34 2.77852 0.00009 0.00000 0.00778 0.00792 2.78644 D35 1.00480 0.00050 0.00000 0.01264 0.01212 1.01692 D36 2.97894 0.00073 0.00000 0.01452 0.01416 2.99311 D37 -0.62051 0.00097 0.00000 0.03027 0.03016 -0.59035 D38 -1.05122 -0.00033 0.00000 0.01631 0.01697 -1.03425 D39 0.58605 -0.00017 0.00000 -0.00729 -0.00716 0.57889 D40 -3.01260 -0.00056 0.00000 0.00625 0.00659 -3.00602 D41 1.82675 0.00051 0.00000 0.04110 0.04153 1.86828 D42 -2.81916 0.00067 0.00000 0.01750 0.01740 -2.80176 D43 -0.13463 0.00028 0.00000 0.03104 0.03115 -0.10348 Item Value Threshold Converged? Maximum Force 0.008333 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.164391 0.001800 NO RMS Displacement 0.047747 0.001200 NO Predicted change in Energy=-7.733491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738646 1.359821 -0.727126 2 1 0 -0.666930 1.735689 -1.730493 3 1 0 -1.121401 2.054330 -0.007280 4 6 0 0.083943 0.334903 -0.318297 5 1 0 0.771340 -0.104494 -1.016640 6 1 0 0.362843 0.247879 0.711822 7 6 0 -2.204500 -1.132503 0.488402 8 1 0 -2.333403 -1.454648 1.505359 9 6 0 -3.020561 -0.106130 0.013636 10 1 0 -3.747095 0.317316 0.682378 11 6 0 -1.092042 -1.539493 -0.198785 12 1 0 -0.408969 -2.233915 0.254347 13 1 0 -1.069682 -1.525747 -1.269306 14 6 0 -2.737477 0.545595 -1.157456 15 1 0 -2.274955 0.029246 -1.973632 16 1 0 -3.305271 1.412474 -1.440845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073855 0.000000 3 H 1.070991 1.810397 0.000000 4 C 1.376317 2.126102 2.122737 0.000000 5 H 2.123227 2.442229 3.043320 1.073903 0.000000 6 H 2.126092 3.039559 2.446090 1.070750 1.810695 7 C 3.136546 3.938800 3.402163 2.835668 3.489638 8 H 3.930455 4.840054 4.008734 3.517353 4.221708 9 C 2.811562 3.460327 2.876601 3.153194 3.929374 10 H 3.481994 4.161868 3.222904 3.959609 4.845703 11 C 2.968174 3.640559 3.599042 2.215984 2.490040 12 H 3.739908 4.445660 4.354888 2.677631 2.746446 13 H 2.954666 3.318414 3.796359 2.386899 2.339479 14 C 2.200790 2.455985 2.492166 2.951100 3.571308 15 H 2.384209 2.357289 3.049294 2.897923 3.195877 16 H 2.664532 2.673801 2.690051 3.729349 4.370343 6 7 8 9 10 6 H 0.000000 7 C 2.923461 0.000000 8 H 3.286037 1.074521 0.000000 9 C 3.472782 1.394561 2.125071 0.000000 10 H 4.110630 2.125841 2.411572 1.074418 0.000000 11 C 2.478022 1.369464 2.110044 2.412227 3.357603 12 H 2.638992 2.119392 2.423992 3.377251 4.223159 13 H 3.020389 2.128847 3.049723 2.732615 3.791371 14 C 3.632468 2.410171 3.354822 1.369795 2.111026 15 H 3.770603 2.723277 3.782689 2.126850 3.050339 16 H 4.409685 3.377958 4.224338 2.121964 2.429538 11 12 13 14 15 11 C 0.000000 12 H 1.074308 0.000000 13 H 1.070843 1.805425 0.000000 14 C 2.823845 3.891120 2.661674 0.000000 15 H 2.647699 3.683435 2.089680 1.070834 0.000000 16 H 3.892969 4.955642 3.696001 1.074327 1.805196 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 1.524733 -0.678752 -0.252649 2 1 0 2.042135 -1.241633 0.501423 3 1 0 1.402547 -1.180127 -1.191114 4 6 0 1.533164 0.696823 -0.208256 5 1 0 2.031379 1.198582 0.600007 6 1 0 1.445473 1.264307 -1.112013 7 6 0 -1.301065 0.681686 -0.297330 8 1 0 -1.839258 1.175603 -1.085358 9 6 0 -1.286465 -0.712720 -0.282500 10 1 0 -1.817072 -1.235696 -1.056662 11 6 0 -0.446347 1.415569 0.481326 12 1 0 -0.384865 2.479994 0.349577 13 1 0 -0.145004 1.067484 1.448142 14 6 0 -0.408210 -1.407911 0.505990 15 1 0 -0.101724 -1.021731 1.456577 16 1 0 -0.328465 -2.474960 0.409942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473803 3.6257407 2.3559563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5899677379 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.001541 -0.000142 0.013586 Ang= -1.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724168. 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(RHF) = -231.603124768 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 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 0.000082544 -0.000203787 -0.000147277 2 1 0.000021594 -0.000268621 0.000024807 3 1 0.000060865 0.000184829 -0.000213476 4 6 -0.000209031 -0.000159645 0.000067688 5 1 0.000195700 0.000088986 0.000215684 6 1 -0.000278231 0.000039767 0.000043842 7 6 -0.000575045 0.000546583 0.000318493 8 1 0.000025388 -0.000042105 -0.000010931 9 6 0.000308504 -0.000575883 0.000620245 10 1 -0.000145089 -0.000065489 -0.000108201 11 6 0.000762070 -0.000260681 -0.000248806 12 1 0.000088679 -0.000082139 -0.000212541 13 1 -0.000191965 0.000250513 0.000023196 14 6 -0.000064671 0.000405610 -0.000463312 15 1 -0.000118845 0.000044710 -0.000071156 16 1 0.000037534 0.000097353 0.000161744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762070 RMS 0.000264899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645600 RMS 0.000126968 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12202 0.00120 0.00800 0.01437 0.01753 Eigenvalues --- 0.01828 0.02221 0.02921 0.03232 0.03435 Eigenvalues --- 0.04040 0.04178 0.04526 0.04880 0.05682 Eigenvalues --- 0.05768 0.06072 0.06253 0.07274 0.07436 Eigenvalues --- 0.09197 0.10006 0.10555 0.10895 0.11722 Eigenvalues --- 0.14587 0.20025 0.20829 0.28847 0.29400 Eigenvalues --- 0.29730 0.30390 0.32798 0.34253 0.40153 Eigenvalues --- 0.40296 0.40532 0.40635 0.41063 0.41234 Eigenvalues --- 0.44067 0.86422 Eigenvectors required to have negative eigenvalues: R7 R4 R9 D2 R10 1 -0.60535 -0.56096 -0.20414 -0.19254 0.15793 D42 R12 D4 D39 D37 1 0.15490 0.15110 0.13598 0.13357 -0.13143 RFO step: Lambda0=1.468933399D-06 Lambda=-2.84609670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04701157 RMS(Int)= 0.00117522 Iteration 2 RMS(Cart)= 0.00146390 RMS(Int)= 0.00038178 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00038178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 -0.00012 0.00000 -0.00114 -0.00114 2.02815 R2 2.02388 -0.00005 0.00000 -0.00069 -0.00069 2.02320 R3 2.60086 -0.00011 0.00000 -0.00124 -0.00148 2.59938 R4 4.15889 -0.00003 0.00000 0.02866 0.02862 4.18751 R5 2.02938 -0.00005 0.00000 -0.00076 -0.00076 2.02862 R6 2.02342 -0.00003 0.00000 0.00014 0.00014 2.02357 R7 4.18760 -0.00025 0.00000 -0.01814 -0.01826 4.16934 R8 2.03055 0.00000 0.00000 -0.00022 -0.00022 2.03033 R9 2.63534 -0.00023 0.00000 0.00012 0.00035 2.63569 R10 2.58791 0.00065 0.00000 0.00916 0.00920 2.59711 R11 2.03036 0.00000 0.00000 0.00012 0.00012 2.03048 R12 2.58854 0.00058 0.00000 0.00908 0.00928 2.59782 R13 2.03015 0.00002 0.00000 -0.00016 -0.00016 2.02998 R14 2.02360 -0.00002 0.00000 -0.00053 -0.00053 2.02307 R15 2.02358 -0.00002 0.00000 -0.00031 -0.00031 2.02327 R16 2.03018 0.00002 0.00000 -0.00015 -0.00015 2.03003 A1 2.00965 0.00000 0.00000 0.00050 0.00050 2.01015 A2 2.09242 -0.00006 0.00000 -0.00397 -0.00399 2.08843 A3 1.57825 0.00001 0.00000 0.01434 0.01513 1.59338 A4 2.09076 0.00005 0.00000 0.00654 0.00670 2.09746 A5 1.61757 -0.00011 0.00000 -0.02925 -0.02856 1.58901 A6 1.90223 0.00012 0.00000 0.00742 0.00566 1.90789 A7 2.08759 -0.00002 0.00000 0.00402 0.00413 2.09172 A8 2.09668 -0.00001 0.00000 -0.00374 -0.00367 2.09301 A9 1.90576 0.00006 0.00000 -0.00030 -0.00216 1.90360 A10 2.01045 0.00001 0.00000 -0.00075 -0.00074 2.00971 A11 1.59947 -0.00001 0.00000 -0.01827 -0.01757 1.58190 A12 1.58839 -0.00001 0.00000 0.01947 0.02032 1.60871 A13 2.06310 0.00004 0.00000 0.00334 0.00339 2.06649 A14 2.07517 -0.00007 0.00000 -0.00172 -0.00158 2.07359 A15 2.12146 0.00003 0.00000 -0.00237 -0.00263 2.11883 A16 2.06447 0.00004 0.00000 0.00117 0.00117 2.06564 A17 2.11799 0.00000 0.00000 0.00372 0.00362 2.12161 A18 2.07644 -0.00003 0.00000 -0.00422 -0.00418 2.07225 A19 1.77907 -0.00009 0.00000 -0.01315 -0.01390 1.76517 A20 1.80501 0.00004 0.00000 0.00165 0.00222 1.80723 A21 1.49487 -0.00003 0.00000 0.01136 0.01130 1.50617 A22 2.09088 0.00007 0.00000 0.00515 0.00530 2.09618 A23 2.11156 -0.00005 0.00000 -0.00951 -0.00952 2.10203 A24 2.00059 0.00002 0.00000 0.00453 0.00448 2.00507 A25 1.76864 -0.00011 0.00000 0.00267 0.00191 1.77054 A26 1.50589 0.00004 0.00000 -0.00328 -0.00323 1.50266 A27 1.80602 0.00003 0.00000 -0.00135 -0.00083 1.80519 A28 2.10769 -0.00007 0.00000 -0.00179 -0.00175 2.10594 A29 2.09463 0.00007 0.00000 -0.00198 -0.00189 2.09274 A30 2.00018 0.00000 0.00000 0.00463 0.00459 2.00477 D1 -0.03471 0.00008 0.00000 0.05565 0.05565 0.02094 D2 2.64652 0.00004 0.00000 0.05432 0.05478 2.70129 D3 -1.84040 0.00006 0.00000 0.07674 0.07703 -1.76337 D4 -2.71113 0.00011 0.00000 0.04810 0.04765 -2.66348 D5 -0.02990 0.00007 0.00000 0.04677 0.04678 0.01688 D6 1.76637 0.00010 0.00000 0.06919 0.06903 1.83540 D7 1.74445 0.00014 0.00000 0.07655 0.07638 1.82083 D8 -1.85750 0.00010 0.00000 0.07521 0.07551 -1.78200 D9 -0.06123 0.00013 0.00000 0.09763 0.09776 0.03653 D10 3.06633 -0.00015 0.00000 -0.08299 -0.08286 2.98347 D11 0.96068 -0.00009 0.00000 -0.08064 -0.08053 0.88015 D12 -1.03633 -0.00010 0.00000 -0.08459 -0.08448 -1.12081 D13 -1.20630 -0.00016 0.00000 -0.08259 -0.08262 -1.28891 D14 2.97124 -0.00010 0.00000 -0.08024 -0.08029 2.89095 D15 0.97423 -0.00011 0.00000 -0.08418 -0.08423 0.89000 D16 0.93747 -0.00012 0.00000 -0.08624 -0.08621 0.85126 D17 -1.16818 -0.00006 0.00000 -0.08389 -0.08388 -1.25206 D18 3.11800 -0.00007 0.00000 -0.08784 -0.08783 3.03017 D19 -0.82685 -0.00010 0.00000 -0.09141 -0.09130 -0.91815 D20 -3.00733 -0.00015 0.00000 -0.09207 -0.09206 -3.09939 D21 1.28100 -0.00017 0.00000 -0.09935 -0.09935 1.18164 D22 -2.96022 -0.00009 0.00000 -0.08786 -0.08785 -3.04807 D23 1.14248 -0.00014 0.00000 -0.08852 -0.08861 1.05387 D24 -0.85238 -0.00015 0.00000 -0.09580 -0.09591 -0.94829 D25 1.31168 -0.00010 0.00000 -0.08729 -0.08711 1.22457 D26 -0.86880 -0.00015 0.00000 -0.08795 -0.08787 -0.95667 D27 -2.86366 -0.00016 0.00000 -0.09523 -0.09517 -2.95883 D28 -0.00449 0.00001 0.00000 0.00571 0.00567 0.00118 D29 2.89964 0.00006 0.00000 0.00836 0.00805 2.90768 D30 -2.91245 0.00001 0.00000 0.00963 0.00983 -2.90263 D31 -0.00833 0.00005 0.00000 0.01227 0.01221 0.00388 D32 -1.88947 -0.00003 0.00000 0.02228 0.02196 -1.86751 D33 0.08671 -0.00001 0.00000 0.01741 0.01729 0.10400 D34 2.78644 0.00008 0.00000 0.01900 0.01910 2.80554 D35 1.01692 -0.00001 0.00000 0.01900 0.01843 1.03535 D36 2.99311 0.00001 0.00000 0.01412 0.01376 3.00687 D37 -0.59035 0.00009 0.00000 0.01571 0.01557 -0.57478 D38 -1.03425 0.00007 0.00000 0.01126 0.01178 -1.02248 D39 0.57889 0.00004 0.00000 0.00858 0.00870 0.58760 D40 -3.00602 0.00008 0.00000 0.01196 0.01233 -2.99369 D41 1.86828 0.00012 0.00000 0.01465 0.01488 1.88317 D42 -2.80176 0.00009 0.00000 0.01197 0.01181 -2.78995 D43 -0.10348 0.00013 0.00000 0.01535 0.01543 -0.08804 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.181210 0.001800 NO RMS Displacement 0.046976 0.001200 NO Predicted change in Energy=-1.670842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723528 1.349165 -0.759372 2 1 0 -0.626073 1.662852 -1.781119 3 1 0 -1.117354 2.087763 -0.091823 4 6 0 0.076188 0.338619 -0.278387 5 1 0 0.805650 -0.117078 -0.920748 6 1 0 0.292890 0.281458 0.768723 7 6 0 -2.194682 -1.141969 0.482561 8 1 0 -2.308277 -1.478680 1.496495 9 6 0 -3.016387 -0.109674 0.030353 10 1 0 -3.731132 0.310275 0.713943 11 6 0 -1.085137 -1.536595 -0.225939 12 1 0 -0.398940 -2.245738 0.198565 13 1 0 -1.079272 -1.488791 -1.295416 14 6 0 -2.756093 0.554979 -1.144507 15 1 0 -2.318670 0.042342 -1.976491 16 1 0 -3.321988 1.431395 -1.400755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073250 0.000000 3 H 1.070629 1.809869 0.000000 4 C 1.375535 2.122491 2.125759 0.000000 5 H 2.124688 2.440947 3.040786 1.073500 0.000000 6 H 2.123247 3.042111 2.447869 1.070826 1.809991 7 C 3.148402 3.930878 3.452784 2.815677 3.467228 8 H 3.949313 4.841672 4.081736 3.484029 4.170559 9 C 2.830031 3.483803 2.906885 3.140113 3.938606 10 H 3.506512 4.206683 3.261986 3.934616 4.841202 11 C 2.956844 3.586892 3.626982 2.206322 2.464318 12 H 3.734478 4.387233 4.402235 2.670605 2.689813 13 H 2.909964 3.220893 3.773834 2.389323 2.361124 14 C 2.215937 2.483876 2.478514 2.969645 3.631493 15 H 2.394503 2.351406 3.029667 2.950709 3.301725 16 H 2.677709 2.732436 2.646608 3.741854 4.434588 6 7 8 9 10 6 H 0.000000 7 C 2.880286 0.000000 8 H 3.223943 1.074402 0.000000 9 C 3.413135 1.394749 2.127245 0.000000 10 H 4.024498 2.126788 2.416043 1.074482 0.000000 11 C 2.488700 1.374334 2.113339 2.414854 3.360892 12 H 2.681497 2.126887 2.432810 3.382616 4.231113 13 H 3.045863 2.127352 3.050462 2.722507 3.782396 14 C 3.609925 2.417057 3.363213 1.374705 2.112917 15 H 3.796528 2.732198 3.791471 2.130104 3.050454 16 H 4.369935 3.382292 4.229681 2.125171 2.428220 11 12 13 14 15 11 C 0.000000 12 H 1.074222 0.000000 13 H 1.070561 1.807705 0.000000 14 C 2.830291 3.899234 2.647924 0.000000 15 H 2.660655 3.694800 2.084308 1.070670 0.000000 16 H 3.897777 4.962191 3.683525 1.074246 1.807647 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 1.528821 -0.697511 -0.218098 2 1 0 2.029868 -1.213629 0.578419 3 1 0 1.426928 -1.253076 -1.127609 4 6 0 1.529194 0.677774 -0.244313 5 1 0 2.046031 1.226565 0.519957 6 1 0 1.411755 1.194289 -1.174952 7 6 0 -1.285932 0.711248 -0.288833 8 1 0 -1.810202 1.232495 -1.068437 9 6 0 -1.300059 -0.683402 -0.297551 10 1 0 -1.834030 -1.183377 -1.084579 11 6 0 -0.411140 1.413517 0.505114 12 1 0 -0.331071 2.480159 0.406036 13 1 0 -0.111844 1.025833 1.457072 14 6 0 -0.444114 -1.416539 0.489647 15 1 0 -0.146972 -1.058176 1.453812 16 1 0 -0.381081 -2.481606 0.364488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4306037 3.6238722 2.3542080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3934158748 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001639 0.000301 0.008196 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. 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(RHF) = -231.603122688 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0019 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 -0.001077214 0.000106427 -0.000305018 2 1 0.000157960 0.000367875 -0.000346329 3 1 0.000221798 -0.000052825 0.000223047 4 6 -0.000101008 -0.000853762 0.000165122 5 1 0.000062152 -0.000007876 -0.000241372 6 1 0.000232792 0.000096587 -0.000037044 7 6 0.002685185 -0.000620315 -0.002083109 8 1 -0.000388852 -0.000105864 -0.000074074 9 6 0.001044119 0.001794034 -0.003184481 10 1 0.000038547 -0.000191957 0.000155333 11 6 -0.003648859 0.002208204 0.001842563 12 1 -0.000059417 0.000165121 0.000106515 13 1 0.000548526 -0.000445298 -0.000159996 14 6 0.000081867 -0.002587834 0.004262885 15 1 0.000224108 0.000302542 -0.000187057 16 1 -0.000021703 -0.000175058 -0.000136985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262885 RMS 0.001261689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004113289 RMS 0.000648398 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12281 0.00207 0.00499 0.01425 0.01733 Eigenvalues --- 0.01854 0.02170 0.03052 0.03263 0.03463 Eigenvalues --- 0.04051 0.04319 0.04558 0.04912 0.05714 Eigenvalues --- 0.05910 0.06142 0.06327 0.07279 0.07478 Eigenvalues --- 0.09262 0.10012 0.10532 0.10869 0.11744 Eigenvalues --- 0.14584 0.20065 0.20827 0.28847 0.29400 Eigenvalues --- 0.29730 0.30489 0.33327 0.34294 0.40153 Eigenvalues --- 0.40298 0.40529 0.40636 0.41063 0.41240 Eigenvalues --- 0.44044 0.86472 Eigenvectors required to have negative eigenvalues: R7 R4 R9 D2 R10 1 -0.60987 -0.56083 -0.19885 -0.19125 0.15814 D42 R12 D39 D4 D37 1 0.15551 0.15518 0.13680 0.13337 -0.12509 RFO step: Lambda0=1.435347631D-06 Lambda=-1.81132685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01476008 RMS(Int)= 0.00011737 Iteration 2 RMS(Cart)= 0.00014377 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00045 0.00000 0.00137 0.00137 2.02951 R2 2.02320 0.00002 0.00000 0.00062 0.00062 2.02381 R3 2.59938 0.00017 0.00000 0.00090 0.00087 2.60026 R4 4.18751 -0.00057 0.00000 -0.00816 -0.00816 4.17936 R5 2.02862 0.00019 0.00000 0.00092 0.00092 2.02954 R6 2.02357 0.00001 0.00000 0.00024 0.00024 2.02381 R7 4.16934 -0.00043 0.00000 0.00210 0.00208 4.17142 R8 2.03033 0.00000 0.00000 0.00003 0.00003 2.03036 R9 2.63569 -0.00105 0.00000 -0.00121 -0.00119 2.63451 R10 2.59711 -0.00372 0.00000 -0.01043 -0.01044 2.58668 R11 2.03048 0.00000 0.00000 -0.00008 -0.00008 2.03040 R12 2.59782 -0.00411 0.00000 -0.01146 -0.01142 2.58640 R13 2.02998 -0.00010 0.00000 0.00012 0.00012 2.03011 R14 2.02307 0.00014 0.00000 0.00047 0.00047 2.02354 R15 2.02327 0.00009 0.00000 0.00021 0.00021 2.02349 R16 2.03003 -0.00010 0.00000 0.00003 0.00003 2.03006 A1 2.01015 0.00000 0.00000 0.00058 0.00056 2.01071 A2 2.08843 0.00020 0.00000 0.00240 0.00239 2.09082 A3 1.59338 0.00036 0.00000 0.00010 0.00019 1.59356 A4 2.09746 -0.00020 0.00000 -0.00519 -0.00516 2.09231 A5 1.58901 0.00048 0.00000 0.01025 0.01029 1.59930 A6 1.90789 -0.00077 0.00000 -0.00471 -0.00485 1.90304 A7 2.09172 0.00014 0.00000 -0.00058 -0.00056 2.09116 A8 2.09301 -0.00012 0.00000 0.00013 0.00013 2.09313 A9 1.90360 -0.00051 0.00000 0.00124 0.00107 1.90467 A10 2.00971 -0.00001 0.00000 -0.00072 -0.00072 2.00898 A11 1.58190 0.00022 0.00000 0.00565 0.00569 1.58760 A12 1.60871 0.00031 0.00000 -0.00432 -0.00423 1.60448 A13 2.06649 -0.00022 0.00000 -0.00213 -0.00212 2.06437 A14 2.07359 0.00029 0.00000 0.00312 0.00314 2.07673 A15 2.11883 -0.00003 0.00000 -0.00034 -0.00039 2.11844 A16 2.06564 -0.00020 0.00000 -0.00096 -0.00096 2.06468 A17 2.12161 -0.00001 0.00000 -0.00203 -0.00203 2.11958 A18 2.07225 0.00025 0.00000 0.00390 0.00390 2.07615 A19 1.76517 0.00073 0.00000 0.00731 0.00725 1.77243 A20 1.80723 -0.00034 0.00000 -0.00208 -0.00205 1.80518 A21 1.50617 -0.00022 0.00000 -0.00587 -0.00590 1.50027 A22 2.09618 -0.00017 0.00000 -0.00057 -0.00055 2.09564 A23 2.10203 0.00024 0.00000 0.00583 0.00583 2.10786 A24 2.00507 -0.00014 0.00000 -0.00518 -0.00519 1.99988 A25 1.77054 0.00091 0.00000 0.00298 0.00290 1.77344 A26 1.50266 -0.00042 0.00000 -0.00522 -0.00521 1.49745 A27 1.80519 -0.00035 0.00000 -0.00052 -0.00049 1.80470 A28 2.10594 0.00021 0.00000 0.00369 0.00370 2.10964 A29 2.09274 -0.00020 0.00000 0.00186 0.00186 2.09460 A30 2.00477 -0.00007 0.00000 -0.00464 -0.00465 2.00012 D1 0.02094 -0.00005 0.00000 -0.01923 -0.01923 0.00171 D2 2.70129 -0.00003 0.00000 -0.02229 -0.02225 2.67905 D3 -1.76337 -0.00005 0.00000 -0.02682 -0.02678 -1.79014 D4 -2.66348 -0.00004 0.00000 -0.01392 -0.01396 -2.67744 D5 0.01688 -0.00002 0.00000 -0.01699 -0.01698 -0.00010 D6 1.83540 -0.00004 0.00000 -0.02152 -0.02151 1.81389 D7 1.82083 -0.00002 0.00000 -0.02106 -0.02106 1.79977 D8 -1.78200 0.00000 0.00000 -0.02413 -0.02408 -1.80607 D9 0.03653 -0.00002 0.00000 -0.02866 -0.02861 0.00792 D10 2.98347 0.00009 0.00000 0.02716 0.02717 3.01064 D11 0.88015 -0.00007 0.00000 0.02429 0.02430 0.90445 D12 -1.12081 0.00011 0.00000 0.03029 0.03029 -1.09051 D13 -1.28891 0.00012 0.00000 0.02809 0.02811 -1.26080 D14 2.89095 -0.00004 0.00000 0.02522 0.02524 2.91619 D15 0.89000 0.00014 0.00000 0.03122 0.03123 0.92123 D16 0.85126 -0.00008 0.00000 0.02568 0.02569 0.87694 D17 -1.25206 -0.00025 0.00000 0.02281 0.02281 -1.22925 D18 3.03017 -0.00006 0.00000 0.02881 0.02881 3.05898 D19 -0.91815 0.00018 0.00000 0.02646 0.02650 -0.89165 D20 -3.09939 0.00019 0.00000 0.02479 0.02480 -3.07459 D21 1.18164 0.00041 0.00000 0.03159 0.03159 1.21323 D22 -3.04807 0.00005 0.00000 0.02446 0.02448 -3.02359 D23 1.05387 0.00007 0.00000 0.02279 0.02279 1.07666 D24 -0.94829 0.00029 0.00000 0.02959 0.02958 -0.91871 D25 1.22457 0.00004 0.00000 0.02505 0.02508 1.24965 D26 -0.95667 0.00006 0.00000 0.02337 0.02338 -0.93329 D27 -2.95883 0.00027 0.00000 0.03017 0.03017 -2.92865 D28 0.00118 0.00000 0.00000 -0.00456 -0.00457 -0.00339 D29 2.90768 0.00022 0.00000 0.00044 0.00041 2.90809 D30 -2.90263 -0.00025 0.00000 -0.00808 -0.00807 -2.91069 D31 0.00388 -0.00003 0.00000 -0.00307 -0.00309 0.00079 D32 -1.86751 -0.00005 0.00000 -0.00824 -0.00827 -1.87578 D33 0.10400 -0.00004 0.00000 -0.00588 -0.00589 0.09812 D34 2.80554 -0.00028 0.00000 -0.00694 -0.00695 2.79859 D35 1.03535 0.00012 0.00000 -0.00541 -0.00545 1.02990 D36 3.00687 0.00014 0.00000 -0.00305 -0.00307 3.00380 D37 -0.57478 -0.00010 0.00000 -0.00411 -0.00413 -0.57891 D38 -1.02248 -0.00022 0.00000 -0.00442 -0.00439 -1.02687 D39 0.58760 -0.00013 0.00000 -0.00798 -0.00798 0.57962 D40 -2.99369 -0.00034 0.00000 -0.00675 -0.00672 -3.00041 D41 1.88317 -0.00006 0.00000 -0.00004 -0.00003 1.88314 D42 -2.78995 0.00003 0.00000 -0.00359 -0.00361 -2.79356 D43 -0.08804 -0.00017 0.00000 -0.00236 -0.00235 -0.09040 Item Value Threshold Converged? Maximum Force 0.004113 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.056483 0.001800 NO RMS Displacement 0.014766 0.001200 NO Predicted change in Energy=-9.155200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727552 1.353167 -0.751701 2 1 0 -0.636407 1.687900 -1.768098 3 1 0 -1.115710 2.078289 -0.065788 4 6 0 0.077906 0.336784 -0.291734 5 1 0 0.795026 -0.116018 -0.950637 6 1 0 0.314939 0.273036 0.750712 7 6 0 -2.197463 -1.138752 0.484199 8 1 0 -2.318106 -1.472004 1.498481 9 6 0 -3.017144 -0.108552 0.025523 10 1 0 -3.738648 0.308567 0.703655 11 6 0 -1.090465 -1.534584 -0.216881 12 1 0 -0.404298 -2.240062 0.213896 13 1 0 -1.077182 -1.496672 -1.286937 14 6 0 -2.750031 0.549153 -1.144652 15 1 0 -2.300595 0.038638 -1.971670 16 1 0 -3.317075 1.421431 -1.412285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073973 0.000000 3 H 1.070955 1.811076 0.000000 4 C 1.375997 2.124949 2.123348 0.000000 5 H 2.125165 2.443637 3.041192 1.073985 0.000000 6 H 2.123844 3.041595 2.443842 1.070953 1.810092 7 C 3.146069 3.936966 3.438317 2.820741 3.472713 8 H 3.946488 4.845992 4.061683 3.495347 4.186701 9 C 2.825408 3.480263 2.899321 3.142978 3.935173 10 H 3.503705 4.199527 3.256342 3.944323 4.844704 11 C 2.959196 3.605114 3.616119 2.207422 2.470992 12 H 3.734724 4.405798 4.385485 2.669890 2.702975 13 H 2.920668 3.250738 3.777967 2.384579 2.350418 14 C 2.211622 2.480491 2.484595 2.961384 3.612135 15 H 2.385535 2.351814 3.032576 2.927173 3.263326 16 H 2.673324 2.717277 2.662805 3.736040 4.414323 6 7 8 9 10 6 H 0.000000 7 C 2.894190 0.000000 8 H 3.246112 1.074420 0.000000 9 C 3.431368 1.394120 2.125385 0.000000 10 H 4.054016 2.125593 2.412493 1.074440 0.000000 11 C 2.485736 1.368810 2.110328 2.409236 3.355215 12 H 2.668545 2.121648 2.429554 3.377245 4.225313 13 H 3.036754 2.126043 3.049434 2.722660 3.782162 14 C 3.614233 2.409877 3.355262 1.368662 2.109854 15 H 3.782502 2.725468 3.784745 2.126943 3.049299 16 H 4.380513 3.377087 4.224034 2.120873 2.427631 11 12 13 14 15 11 C 0.000000 12 H 1.074288 0.000000 13 H 1.070809 1.804966 0.000000 14 C 2.820793 3.889451 2.646519 0.000000 15 H 2.649288 3.683085 2.079128 1.070783 0.000000 16 H 3.889063 4.953309 3.680782 1.074261 1.805065 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 1.530098 -0.690416 -0.227577 2 1 0 2.039566 -1.220721 0.555134 3 1 0 1.423701 -1.227488 -1.147999 4 6 0 1.528931 0.685571 -0.232718 5 1 0 2.038734 1.222894 0.544990 6 1 0 1.421774 1.216338 -1.156701 7 6 0 -1.291176 0.700331 -0.290688 8 1 0 -1.823221 1.211557 -1.071685 9 6 0 -1.294567 -0.693784 -0.292286 10 1 0 -1.831658 -1.200921 -1.072521 11 6 0 -0.424678 1.410033 0.496170 12 1 0 -0.350923 2.476465 0.389506 13 1 0 -0.121324 1.035935 1.452549 14 6 0 -0.432855 -1.410746 0.492985 15 1 0 -0.127571 -1.043183 1.451252 16 1 0 -0.363598 -2.476819 0.380159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4512292 3.6247770 2.3571994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6387683350 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000553 -0.000102 -0.003174 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. 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(RHF) = -231.603199301 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 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 0.000238697 -0.000022619 0.000402030 2 1 -0.000214759 -0.000191090 0.000105902 3 1 0.000005205 0.000013008 -0.000197847 4 6 0.000349642 0.000225694 -0.000163193 5 1 -0.000158424 0.000113880 -0.000011587 6 1 -0.000105346 -0.000095217 -0.000081209 7 6 -0.000503614 0.000077544 0.000697033 8 1 -0.000039747 -0.000163578 -0.000027642 9 6 -0.000671692 -0.000250882 0.000702844 10 1 0.000067725 0.000092730 0.000047902 11 6 0.000954318 -0.000644763 -0.000558168 12 1 -0.000009201 0.000090892 0.000180377 13 1 0.000042873 -0.000081360 0.000014109 14 6 0.000116662 0.000835333 -0.001187224 15 1 -0.000007329 -0.000008160 0.000027564 16 1 -0.000065010 0.000008588 0.000049109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187224 RMS 0.000360303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177499 RMS 0.000207484 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12163 -0.00087 0.00973 0.01440 0.01855 Eigenvalues --- 0.01865 0.02198 0.03109 0.03297 0.03456 Eigenvalues --- 0.04043 0.04319 0.04622 0.04919 0.05705 Eigenvalues --- 0.05963 0.06167 0.06474 0.07288 0.07482 Eigenvalues --- 0.09253 0.10012 0.10574 0.10887 0.11793 Eigenvalues --- 0.14597 0.20157 0.20830 0.28847 0.29401 Eigenvalues --- 0.29730 0.30584 0.33875 0.34616 0.40153 Eigenvalues --- 0.40300 0.40550 0.40636 0.41063 0.41253 Eigenvalues --- 0.44667 0.86524 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R9 R10 1 -0.60239 -0.56130 -0.20031 -0.19946 0.15723 R12 D42 D39 D4 D37 1 0.15393 0.15184 0.13555 0.13159 -0.12952 RFO step: Lambda0=1.037752058D-09 Lambda=-9.38535678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08176668 RMS(Int)= 0.00348965 Iteration 2 RMS(Cart)= 0.00433073 RMS(Int)= 0.00124604 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00124604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 -0.00018 0.00000 -0.00444 -0.00444 2.02507 R2 2.02381 -0.00012 0.00000 -0.00278 -0.00278 2.02103 R3 2.60026 0.00000 0.00000 -0.00105 -0.00154 2.59872 R4 4.17936 0.00008 0.00000 -0.06188 -0.06180 4.11756 R5 2.02954 -0.00015 0.00000 -0.00424 -0.00424 2.02530 R6 2.02381 -0.00010 0.00000 -0.00345 -0.00345 2.02036 R7 4.17142 0.00019 0.00000 0.05072 0.05040 4.22182 R8 2.03036 0.00003 0.00000 0.00102 0.00102 2.03138 R9 2.63451 0.00068 0.00000 0.01049 0.01091 2.64541 R10 2.58668 0.00113 0.00000 0.02502 0.02561 2.61229 R11 2.03040 0.00002 0.00000 0.00038 0.00038 2.03078 R12 2.58640 0.00118 0.00000 0.02718 0.02703 2.61343 R13 2.03011 0.00001 0.00000 -0.00005 -0.00005 2.03006 R14 2.02354 -0.00002 0.00000 -0.00021 -0.00021 2.02333 R15 2.02349 -0.00002 0.00000 0.00007 0.00007 2.02356 R16 2.03006 0.00003 0.00000 0.00067 0.00067 2.03073 A1 2.01071 -0.00003 0.00000 -0.00822 -0.00766 2.00305 A2 2.09082 -0.00001 0.00000 0.00143 0.00170 2.09252 A3 1.59356 -0.00026 0.00000 -0.06422 -0.06248 1.53109 A4 2.09231 0.00006 0.00000 0.00786 0.00748 2.09979 A5 1.59930 -0.00015 0.00000 0.04251 0.04474 1.64404 A6 1.90304 0.00034 0.00000 0.01639 0.01075 1.91379 A7 2.09116 -0.00001 0.00000 -0.01138 -0.01172 2.07944 A8 2.09313 -0.00003 0.00000 0.00815 0.00877 2.10190 A9 1.90467 0.00013 0.00000 0.00496 -0.00058 1.90410 A10 2.00898 0.00005 0.00000 0.01153 0.01165 2.02063 A11 1.58760 -0.00005 0.00000 0.02960 0.03246 1.62006 A12 1.60448 -0.00009 0.00000 -0.05201 -0.05017 1.55431 A13 2.06437 0.00004 0.00000 -0.00189 -0.00222 2.06215 A14 2.07673 -0.00008 0.00000 -0.01011 -0.01026 2.06647 A15 2.11844 0.00003 0.00000 0.01651 0.01655 2.13499 A16 2.06468 0.00000 0.00000 -0.00407 -0.00404 2.06064 A17 2.11958 -0.00002 0.00000 0.00060 -0.00019 2.11939 A18 2.07615 -0.00001 0.00000 -0.00099 -0.00064 2.07551 A19 1.77243 -0.00016 0.00000 0.01788 0.01466 1.78709 A20 1.80518 0.00010 0.00000 0.00063 0.00299 1.80818 A21 1.50027 0.00000 0.00000 -0.02055 -0.02038 1.47989 A22 2.09564 0.00000 0.00000 -0.01929 -0.01935 2.07628 A23 2.10786 0.00000 0.00000 0.01128 0.01198 2.11984 A24 1.99988 0.00002 0.00000 0.00960 0.00945 2.00932 A25 1.77344 -0.00021 0.00000 -0.01077 -0.01229 1.76115 A26 1.49745 0.00001 0.00000 0.02525 0.02480 1.52226 A27 1.80470 0.00018 0.00000 0.00885 0.01034 1.81505 A28 2.10964 -0.00002 0.00000 -0.00959 -0.00970 2.09994 A29 2.09460 0.00001 0.00000 -0.00563 -0.00530 2.08930 A30 2.00012 0.00002 0.00000 0.00631 0.00600 2.00612 D1 0.00171 0.00007 0.00000 -0.06956 -0.06967 -0.06796 D2 2.67905 0.00010 0.00000 -0.04640 -0.04506 2.63399 D3 -1.79014 0.00005 0.00000 -0.10436 -0.10409 -1.89423 D4 -2.67744 0.00004 0.00000 -0.07004 -0.07142 -2.74886 D5 -0.00010 0.00007 0.00000 -0.04688 -0.04681 -0.04691 D6 1.81389 0.00002 0.00000 -0.10485 -0.10584 1.70805 D7 1.79977 -0.00003 0.00000 -0.13826 -0.13963 1.66014 D8 -1.80607 0.00000 0.00000 -0.11510 -0.11502 -1.92110 D9 0.00792 -0.00005 0.00000 -0.17306 -0.17405 -0.16613 D10 3.01064 -0.00002 0.00000 0.11866 0.11876 3.12940 D11 0.90445 0.00001 0.00000 0.12392 0.12439 1.02884 D12 -1.09051 -0.00002 0.00000 0.11143 0.11179 -0.97872 D13 -1.26080 -0.00007 0.00000 0.10936 0.10846 -1.15234 D14 2.91619 -0.00004 0.00000 0.11462 0.11410 3.03029 D15 0.92123 -0.00007 0.00000 0.10213 0.10150 1.02273 D16 0.87694 0.00002 0.00000 0.14022 0.14015 1.01710 D17 -1.22925 0.00004 0.00000 0.14548 0.14579 -1.08346 D18 3.05898 0.00001 0.00000 0.13299 0.13318 -3.09102 D19 -0.89165 0.00007 0.00000 0.17604 0.17492 -0.71673 D20 -3.07459 0.00010 0.00000 0.18940 0.18875 -2.88584 D21 1.21323 0.00007 0.00000 0.18423 0.18360 1.39683 D22 -3.02359 0.00007 0.00000 0.17476 0.17386 -2.84973 D23 1.07666 0.00010 0.00000 0.18812 0.18769 1.26434 D24 -0.91871 0.00007 0.00000 0.18296 0.18254 -0.73617 D25 1.24965 0.00003 0.00000 0.16368 0.16342 1.41307 D26 -0.93329 0.00006 0.00000 0.17704 0.17725 -0.75604 D27 -2.92865 0.00003 0.00000 0.17187 0.17210 -2.75655 D28 -0.00339 0.00008 0.00000 0.02161 0.02164 0.01825 D29 2.90809 -0.00004 0.00000 -0.00067 -0.00146 2.90663 D30 -2.91069 0.00012 0.00000 0.00103 0.00214 -2.90856 D31 0.00079 0.00000 0.00000 -0.02125 -0.02096 -0.02018 D32 -1.87578 -0.00012 0.00000 -0.06953 -0.07043 -1.94621 D33 0.09812 -0.00010 0.00000 -0.06498 -0.06551 0.03260 D34 2.79859 -0.00003 0.00000 -0.05852 -0.05789 2.74070 D35 1.02990 -0.00015 0.00000 -0.04770 -0.04982 0.98009 D36 3.00380 -0.00013 0.00000 -0.04316 -0.04490 2.95890 D37 -0.57891 -0.00006 0.00000 -0.03670 -0.03728 -0.61618 D38 -1.02687 0.00017 0.00000 -0.00529 -0.00319 -1.03006 D39 0.57962 0.00006 0.00000 0.01598 0.01658 0.59620 D40 -3.00041 0.00010 0.00000 -0.00598 -0.00487 -3.00528 D41 1.88314 0.00006 0.00000 -0.02811 -0.02692 1.85622 D42 -2.79356 -0.00006 0.00000 -0.00684 -0.00714 -2.80070 D43 -0.09040 -0.00002 0.00000 -0.02880 -0.02860 -0.11900 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.315599 0.001800 NO RMS Displacement 0.081383 0.001200 NO Predicted change in Energy=-4.304599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753341 1.362901 -0.692337 2 1 0 -0.727611 1.781237 -1.678597 3 1 0 -1.122837 2.022107 0.064443 4 6 0 0.097480 0.334338 -0.361747 5 1 0 0.734821 -0.079233 -1.117645 6 1 0 0.430953 0.210247 0.646436 7 6 0 -2.217907 -1.126984 0.493347 8 1 0 -2.375802 -1.453848 1.505160 9 6 0 -3.030133 -0.100822 -0.003622 10 1 0 -3.764391 0.326481 0.654504 11 6 0 -1.080185 -1.553992 -0.165575 12 1 0 -0.406042 -2.220854 0.339262 13 1 0 -1.030641 -1.580974 -1.234787 14 6 0 -2.719734 0.559858 -1.178249 15 1 0 -2.248929 0.036064 -1.984871 16 1 0 -3.288507 1.423796 -1.469638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071623 0.000000 3 H 1.069484 1.803444 0.000000 4 C 1.375182 2.123295 2.125882 0.000000 5 H 2.115482 2.432021 3.043659 1.071740 0.000000 6 H 2.126847 3.035796 2.456790 1.069129 1.813317 7 C 3.122551 3.923783 3.361534 2.868390 3.523021 8 H 3.923703 4.828935 3.965835 3.577719 4.294723 9 C 2.792954 3.413106 2.854687 3.177983 3.926371 10 H 3.457537 4.096548 3.193920 3.993353 4.852630 11 C 2.982040 3.679306 3.583742 2.234092 2.524994 12 H 3.745412 4.493539 4.311849 2.697027 2.830316 13 H 3.006251 3.404887 3.831278 2.388153 2.320733 14 C 2.178919 2.389701 2.496505 2.941807 3.513697 15 H 2.380740 2.335347 3.067921 2.868647 3.109364 16 H 2.652351 2.594150 2.720571 3.725485 4.309311 6 7 8 9 10 6 H 0.000000 7 C 2.971209 0.000000 8 H 3.374091 1.074959 0.000000 9 C 3.535316 1.399892 2.129613 0.000000 10 H 4.196961 2.128413 2.412750 1.074640 0.000000 11 C 2.460780 1.382362 2.116603 2.437258 3.378412 12 H 2.589434 2.122062 2.414036 3.390864 4.226914 13 H 2.980559 2.145264 3.054984 2.775713 3.831604 14 C 3.657668 2.427241 3.372534 1.382966 2.122441 15 H 3.759773 2.737738 3.796874 2.134096 3.057330 16 H 4.448017 3.392045 4.238311 2.130826 2.437733 11 12 13 14 15 11 C 0.000000 12 H 1.074260 0.000000 13 H 1.070700 1.810304 0.000000 14 C 2.860418 3.922801 2.727525 0.000000 15 H 2.684042 3.727131 2.159089 1.070821 0.000000 16 H 3.929947 4.986401 3.765867 1.074615 1.808863 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 1.510241 -0.660781 -0.291887 2 1 0 2.019032 -1.270359 0.427781 3 1 0 1.371060 -1.118556 -1.248374 4 6 0 1.544895 0.709120 -0.176572 5 1 0 2.030471 1.149406 0.671362 6 1 0 1.476111 1.327624 -1.045916 7 6 0 -1.320425 0.657401 -0.298745 8 1 0 -1.891977 1.128944 -1.077534 9 6 0 -1.281394 -0.741483 -0.262706 10 1 0 -1.810911 -1.281891 -1.025873 11 6 0 -0.468584 1.440391 0.457706 12 1 0 -0.425501 2.496623 0.266518 13 1 0 -0.159690 1.142995 1.438796 14 6 0 -0.364306 -1.417418 0.521293 15 1 0 -0.057785 -1.013535 1.464468 16 1 0 -0.273371 -2.484634 0.434238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975641 3.6233854 2.3368807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8848839190 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.002718 -0.002647 -0.011394 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724180. 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(RHF) = -231.602037799 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0021 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 -0.002649329 0.000782265 -0.003248944 2 1 0.002276781 0.001349717 -0.001230530 3 1 0.000007861 0.000376326 0.001342126 4 6 -0.003244280 -0.002299478 0.002004986 5 1 0.001736780 -0.000991023 -0.000046651 6 1 0.000942264 0.000779954 0.000824599 7 6 0.003350542 0.000364556 -0.007467700 8 1 0.000656349 0.001449015 0.000207631 9 6 0.007707772 -0.001041342 -0.005130218 10 1 -0.000385873 -0.000353725 -0.000657483 11 6 -0.008557699 0.006606782 0.004566050 12 1 0.000043375 -0.000978507 -0.001409475 13 1 -0.000859402 0.000624530 -0.000018733 14 6 -0.001276152 -0.006732901 0.010485592 15 1 -0.000243775 0.000000679 -0.000329868 16 1 0.000494786 0.000063154 0.000108618 ------------------------------------------------------------------- Cartesian Forces: Max 0.010485592 RMS 0.003262866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010864299 RMS 0.002005963 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11988 0.00217 0.01179 0.01547 0.01815 Eigenvalues --- 0.01891 0.02224 0.03123 0.03299 0.03445 Eigenvalues --- 0.04045 0.04341 0.04718 0.04925 0.05702 Eigenvalues --- 0.05980 0.06165 0.06460 0.07340 0.07472 Eigenvalues --- 0.09263 0.09989 0.10524 0.10925 0.11884 Eigenvalues --- 0.14523 0.20114 0.20825 0.28848 0.29402 Eigenvalues --- 0.29730 0.30679 0.34025 0.34810 0.40153 Eigenvalues --- 0.40309 0.40560 0.40636 0.41064 0.41259 Eigenvalues --- 0.45624 0.86473 Eigenvectors required to have negative eigenvalues: R7 R4 R9 D2 R10 1 -0.60280 -0.56589 -0.19547 -0.19109 0.16544 D42 R12 D39 D4 D37 1 0.15427 0.15056 0.13801 0.13585 -0.13239 RFO step: Lambda0=1.242256887D-06 Lambda=-1.80740901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04399110 RMS(Int)= 0.00100965 Iteration 2 RMS(Cart)= 0.00123560 RMS(Int)= 0.00037126 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00037126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02507 0.00171 0.00000 0.00437 0.00437 2.02945 R2 2.02103 0.00118 0.00000 0.00296 0.00296 2.02399 R3 2.59872 0.00022 0.00000 0.00150 0.00141 2.60013 R4 4.11756 -0.00059 0.00000 0.04022 0.04025 4.15781 R5 2.02530 0.00145 0.00000 0.00418 0.00418 2.02947 R6 2.02036 0.00098 0.00000 0.00311 0.00311 2.02347 R7 4.22182 -0.00176 0.00000 -0.02984 -0.02991 4.19191 R8 2.03138 -0.00034 0.00000 -0.00077 -0.00077 2.03061 R9 2.64541 -0.00842 0.00000 -0.01147 -0.01140 2.63402 R10 2.61229 -0.01086 0.00000 -0.02559 -0.02540 2.58689 R11 2.03078 -0.00028 0.00000 -0.00036 -0.00036 2.03041 R12 2.61343 -0.01012 0.00000 -0.02504 -0.02515 2.58827 R13 2.03006 -0.00003 0.00000 0.00012 0.00012 2.03018 R14 2.02333 -0.00004 0.00000 0.00017 0.00017 2.02350 R15 2.02356 0.00014 0.00000 0.00008 0.00008 2.02364 R16 2.03073 -0.00024 0.00000 -0.00054 -0.00054 2.03019 A1 2.00305 0.00027 0.00000 0.00591 0.00611 2.00917 A2 2.09252 -0.00027 0.00000 -0.00123 -0.00114 2.09137 A3 1.53109 0.00281 0.00000 0.04307 0.04345 1.57454 A4 2.09979 -0.00017 0.00000 -0.00739 -0.00760 2.09218 A5 1.64404 0.00135 0.00000 -0.02335 -0.02275 1.62129 A6 1.91379 -0.00341 0.00000 -0.00991 -0.01151 1.90228 A7 2.07944 0.00025 0.00000 0.00698 0.00684 2.08628 A8 2.10190 0.00014 0.00000 -0.00393 -0.00382 2.09808 A9 1.90410 -0.00123 0.00000 0.00381 0.00230 1.90639 A10 2.02063 -0.00047 0.00000 -0.00948 -0.00940 2.01123 A11 1.62006 0.00032 0.00000 -0.02034 -0.01945 1.60060 A12 1.55431 0.00107 0.00000 0.03002 0.03039 1.58470 A13 2.06215 -0.00011 0.00000 0.00086 0.00071 2.06286 A14 2.06647 0.00039 0.00000 0.00787 0.00776 2.07423 A15 2.13499 -0.00025 0.00000 -0.01136 -0.01128 2.12372 A16 2.06064 0.00028 0.00000 0.00407 0.00404 2.06468 A17 2.11939 0.00047 0.00000 -0.00010 -0.00035 2.11904 A18 2.07551 -0.00054 0.00000 -0.00002 0.00006 2.07557 A19 1.78709 0.00167 0.00000 -0.00483 -0.00583 1.78126 A20 1.80818 -0.00100 0.00000 -0.00353 -0.00281 1.80537 A21 1.47989 0.00010 0.00000 0.01019 0.01026 1.49015 A22 2.07628 -0.00002 0.00000 0.01305 0.01299 2.08927 A23 2.11984 -0.00028 0.00000 -0.00671 -0.00647 2.11337 A24 2.00932 -0.00007 0.00000 -0.00797 -0.00800 2.00132 A25 1.76115 0.00195 0.00000 0.00778 0.00742 1.76857 A26 1.52226 0.00025 0.00000 -0.01477 -0.01498 1.50727 A27 1.81505 -0.00180 0.00000 -0.01037 -0.00992 1.80513 A28 2.09994 -0.00020 0.00000 0.00759 0.00756 2.10750 A29 2.08930 0.00002 0.00000 0.00498 0.00505 2.09435 A30 2.00612 -0.00004 0.00000 -0.00545 -0.00561 2.00051 D1 -0.06796 -0.00057 0.00000 0.02789 0.02786 -0.04010 D2 2.63399 -0.00088 0.00000 0.00911 0.00948 2.64347 D3 -1.89423 -0.00028 0.00000 0.04728 0.04725 -1.84698 D4 -2.74886 -0.00022 0.00000 0.03306 0.03272 -2.71614 D5 -0.04691 -0.00052 0.00000 0.01428 0.01434 -0.03258 D6 1.70805 0.00007 0.00000 0.05246 0.05211 1.76016 D7 1.66014 0.00060 0.00000 0.07437 0.07385 1.73399 D8 -1.92110 0.00030 0.00000 0.05559 0.05547 -1.86563 D9 -0.16613 0.00090 0.00000 0.09376 0.09324 -0.07289 D10 3.12940 -0.00031 0.00000 -0.05816 -0.05814 3.07125 D11 1.02884 -0.00026 0.00000 -0.06347 -0.06331 0.96553 D12 -0.97872 -0.00017 0.00000 -0.05347 -0.05338 -1.03211 D13 -1.15234 0.00012 0.00000 -0.04931 -0.04961 -1.20195 D14 3.03029 0.00017 0.00000 -0.05462 -0.05478 2.97551 D15 1.02273 0.00026 0.00000 -0.04462 -0.04485 0.97787 D16 1.01710 -0.00055 0.00000 -0.07209 -0.07207 0.94503 D17 -1.08346 -0.00050 0.00000 -0.07740 -0.07724 -1.16070 D18 -3.09102 -0.00041 0.00000 -0.06740 -0.06731 3.12485 D19 -0.71673 -0.00048 0.00000 -0.09589 -0.09636 -0.81309 D20 -2.88584 -0.00077 0.00000 -0.10678 -0.10706 -2.99290 D21 1.39683 -0.00071 0.00000 -0.10083 -0.10109 1.29574 D22 -2.84973 -0.00056 0.00000 -0.09562 -0.09596 -2.94569 D23 1.26434 -0.00084 0.00000 -0.10651 -0.10666 1.15769 D24 -0.73617 -0.00078 0.00000 -0.10057 -0.10069 -0.83686 D25 1.41307 -0.00014 0.00000 -0.08742 -0.08753 1.32555 D26 -0.75604 -0.00043 0.00000 -0.09832 -0.09822 -0.85426 D27 -2.75655 -0.00037 0.00000 -0.09237 -0.09225 -2.84881 D28 0.01825 -0.00065 0.00000 -0.01989 -0.01985 -0.00160 D29 2.90663 0.00016 0.00000 -0.00210 -0.00229 2.90434 D30 -2.90856 -0.00088 0.00000 -0.00665 -0.00627 -2.91483 D31 -0.02018 -0.00007 0.00000 0.01114 0.01129 -0.00889 D32 -1.94621 0.00115 0.00000 0.04635 0.04609 -1.90012 D33 0.03260 0.00107 0.00000 0.04484 0.04470 0.07730 D34 2.74070 0.00006 0.00000 0.03872 0.03894 2.77965 D35 0.98009 0.00132 0.00000 0.03225 0.03158 1.01167 D36 2.95890 0.00124 0.00000 0.03075 0.03019 2.98909 D37 -0.61618 0.00023 0.00000 0.02463 0.02443 -0.59175 D38 -1.03006 -0.00174 0.00000 -0.00422 -0.00352 -1.03359 D39 0.59620 -0.00033 0.00000 -0.01530 -0.01508 0.58112 D40 -3.00528 -0.00088 0.00000 0.00088 0.00122 -3.00406 D41 1.85622 -0.00081 0.00000 0.01429 0.01470 1.87092 D42 -2.80070 0.00060 0.00000 0.00321 0.00315 -2.79756 D43 -0.11900 0.00005 0.00000 0.01939 0.01945 -0.09955 Item Value Threshold Converged? Maximum Force 0.010864 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.166395 0.001800 NO RMS Displacement 0.044096 0.001200 NO Predicted change in Energy=-1.051308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739339 1.361261 -0.723759 2 1 0 -0.671786 1.741110 -1.726002 3 1 0 -1.119689 2.053140 -0.000029 4 6 0 0.085658 0.335358 -0.323653 5 1 0 0.766133 -0.102789 -1.029593 6 1 0 0.372528 0.244184 0.703942 7 6 0 -2.205964 -1.131828 0.488302 8 1 0 -2.340714 -1.456995 1.503569 9 6 0 -3.021020 -0.106544 0.011517 10 1 0 -3.751019 0.315304 0.677537 11 6 0 -1.091466 -1.540320 -0.193591 12 1 0 -0.409643 -2.231642 0.266152 13 1 0 -1.063499 -1.530081 -1.263965 14 6 0 -2.736275 0.546235 -1.158421 15 1 0 -2.273164 0.030319 -1.974578 16 1 0 -3.303547 1.413610 -1.441345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073937 0.000000 3 H 1.071050 1.810238 0.000000 4 C 1.375929 2.125193 2.123292 0.000000 5 H 2.122126 2.439787 3.043740 1.073950 0.000000 6 H 2.126603 3.039080 2.448389 1.070775 1.811203 7 C 3.136171 3.938352 3.400365 2.839618 3.492317 8 H 3.932932 4.841831 4.009084 3.526833 4.231227 9 C 2.810898 3.457122 2.877399 3.155798 3.927652 10 H 3.482509 4.158316 3.225379 3.965208 4.847035 11 C 2.970562 3.645847 3.598780 2.218266 2.493204 12 H 3.741333 4.451983 4.351365 2.680052 2.755615 13 H 2.959182 3.326802 3.800022 2.384242 2.332305 14 C 2.200216 2.451935 2.495192 2.950358 3.564364 15 H 2.385073 2.356482 3.053056 2.895279 3.185599 16 H 2.663238 2.667293 2.693627 3.728079 4.362488 6 7 8 9 10 6 H 0.000000 7 C 2.930619 0.000000 8 H 3.300772 1.074551 0.000000 9 C 3.481182 1.393861 2.124325 0.000000 10 H 4.124245 2.125370 2.410878 1.074447 0.000000 11 C 2.476550 1.368922 2.109008 2.412666 3.357890 12 H 2.633090 2.117950 2.420809 3.376414 4.221489 13 H 3.013776 2.129382 3.048912 2.735910 3.794422 14 C 3.636522 2.410150 3.354936 1.369655 2.110397 15 H 3.770928 2.724129 3.783408 2.126639 3.049424 16 H 4.413994 3.377496 4.223735 2.121672 2.428202 11 12 13 14 15 11 C 0.000000 12 H 1.074325 0.000000 13 H 1.070788 1.805816 0.000000 14 C 2.826660 3.893485 2.668410 0.000000 15 H 2.652401 3.689180 2.098359 1.070866 0.000000 16 H 3.895625 4.957629 3.703323 1.074328 1.805414 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 1.525303 -0.675652 -0.256672 2 1 0 2.042656 -1.242459 0.494604 3 1 0 1.403469 -1.172620 -1.197590 4 6 0 1.534385 0.699235 -0.203916 5 1 0 2.028802 1.194525 0.610706 6 1 0 1.450019 1.273526 -1.103711 7 6 0 -1.303624 0.677537 -0.297006 8 1 0 -1.849009 1.168487 -1.081979 9 6 0 -1.285208 -0.716099 -0.279968 10 1 0 -1.817821 -1.241988 -1.050812 11 6 0 -0.450838 1.417313 0.477226 12 1 0 -0.392786 2.481024 0.338225 13 1 0 -0.145867 1.075809 1.445190 14 6 0 -0.403601 -1.408799 0.506728 15 1 0 -0.096994 -1.021948 1.457040 16 1 0 -0.320972 -2.475566 0.409973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471183 3.6238776 2.3532017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5617855106 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001463 0.002331 0.005229 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724168. 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(RHF) = -231.603085812 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0018 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 0.000206586 -0.000040092 -0.000485035 2 1 0.000011078 -0.000230278 0.000081541 3 1 0.000012845 0.000042327 -0.000151448 4 6 -0.000107264 -0.000081226 0.000277771 5 1 0.000249776 0.000059525 0.000360912 6 1 -0.000299239 0.000102119 0.000013538 7 6 -0.000707451 -0.000171948 0.000709256 8 1 0.000183348 0.000231133 0.000108506 9 6 -0.000240442 -0.000083402 0.000363553 10 1 -0.000028239 -0.000041029 0.000000876 11 6 0.001007522 -0.000335625 -0.000460107 12 1 0.000096595 -0.000201274 -0.000401649 13 1 -0.000308000 0.000298631 -0.000001037 14 6 -0.000097921 0.000307767 -0.000473872 15 1 0.000035063 0.000097502 -0.000041548 16 1 -0.000014259 0.000045868 0.000098744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007522 RMS 0.000294930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997415 RMS 0.000165290 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 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 --- -0.11985 0.00156 0.01295 0.01507 0.01804 Eigenvalues --- 0.01974 0.02220 0.03121 0.03285 0.03432 Eigenvalues --- 0.04043 0.04325 0.04712 0.04939 0.05713 Eigenvalues --- 0.05992 0.06163 0.06494 0.07352 0.07484 Eigenvalues --- 0.09262 0.09999 0.10585 0.10896 0.11887 Eigenvalues --- 0.14607 0.20164 0.20831 0.28849 0.29402 Eigenvalues --- 0.29730 0.30691 0.34144 0.35029 0.40154 Eigenvalues --- 0.40311 0.40573 0.40636 0.41064 0.41264 Eigenvalues --- 0.46314 0.86540 Eigenvectors required to have negative eigenvalues: R7 R4 R9 D2 R10 1 -0.60158 -0.56561 -0.19543 -0.19227 0.15998 D42 R12 D39 D4 D37 1 0.15884 0.15175 0.13823 0.13750 -0.13106 RFO step: Lambda0=3.634802834D-07 Lambda=-3.33479821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04430947 RMS(Int)= 0.00105163 Iteration 2 RMS(Cart)= 0.00131266 RMS(Int)= 0.00034937 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00016 0.00000 -0.00152 -0.00152 2.02792 R2 2.02399 -0.00008 0.00000 -0.00132 -0.00132 2.02267 R3 2.60013 -0.00001 0.00000 -0.00032 -0.00053 2.59960 R4 4.15781 0.00006 0.00000 0.02516 0.02515 4.18296 R5 2.02947 -0.00010 0.00000 -0.00119 -0.00119 2.02828 R6 2.02347 -0.00008 0.00000 -0.00057 -0.00057 2.02290 R7 4.19191 -0.00007 0.00000 -0.02110 -0.02123 4.17069 R8 2.03061 0.00001 0.00000 -0.00021 -0.00021 2.03040 R9 2.63402 0.00033 0.00000 0.00249 0.00271 2.63672 R10 2.58689 0.00100 0.00000 0.00881 0.00886 2.59575 R11 2.03041 0.00000 0.00000 0.00001 0.00001 2.03042 R12 2.58827 0.00062 0.00000 0.00443 0.00460 2.59287 R13 2.03018 0.00002 0.00000 -0.00015 -0.00015 2.03003 R14 2.02350 0.00000 0.00000 -0.00012 -0.00012 2.02338 R15 2.02364 0.00000 0.00000 -0.00034 -0.00034 2.02330 R16 2.03019 0.00002 0.00000 -0.00014 -0.00014 2.03004 A1 2.00917 0.00002 0.00000 0.00137 0.00142 2.01059 A2 2.09137 -0.00006 0.00000 -0.00121 -0.00123 2.09015 A3 1.57454 0.00002 0.00000 0.01689 0.01756 1.59210 A4 2.09218 0.00003 0.00000 0.00274 0.00284 2.09502 A5 1.62129 -0.00019 0.00000 -0.02924 -0.02860 1.59270 A6 1.90228 0.00019 0.00000 0.00568 0.00406 1.90634 A7 2.08628 -0.00004 0.00000 0.00480 0.00490 2.09118 A8 2.09808 0.00004 0.00000 -0.00516 -0.00508 2.09300 A9 1.90639 0.00006 0.00000 -0.00055 -0.00225 1.90414 A10 2.01123 -0.00002 0.00000 -0.00149 -0.00150 2.00973 A11 1.60060 -0.00003 0.00000 -0.01440 -0.01371 1.58689 A12 1.58470 0.00001 0.00000 0.01898 0.01973 1.60443 A13 2.06286 0.00004 0.00000 0.00280 0.00283 2.06570 A14 2.07423 0.00000 0.00000 0.00058 0.00069 2.07492 A15 2.12372 -0.00006 0.00000 -0.00504 -0.00526 2.11846 A16 2.06468 0.00000 0.00000 -0.00099 -0.00099 2.06370 A17 2.11904 -0.00005 0.00000 0.00127 0.00117 2.12021 A18 2.07557 0.00005 0.00000 0.00057 0.00062 2.07619 A19 1.78126 -0.00016 0.00000 -0.01171 -0.01247 1.76879 A20 1.80537 0.00005 0.00000 0.00020 0.00076 1.80613 A21 1.49015 0.00007 0.00000 0.01337 0.01336 1.50352 A22 2.08927 0.00009 0.00000 0.00672 0.00685 2.09612 A23 2.11337 -0.00006 0.00000 -0.00840 -0.00838 2.10499 A24 2.00132 -0.00001 0.00000 0.00085 0.00080 2.00212 A25 1.76857 -0.00011 0.00000 0.00390 0.00327 1.77184 A26 1.50727 -0.00002 0.00000 -0.01056 -0.01055 1.49673 A27 1.80513 0.00006 0.00000 0.00054 0.00100 1.80613 A28 2.10750 0.00001 0.00000 0.00050 0.00053 2.10803 A29 2.09435 0.00002 0.00000 0.00009 0.00016 2.09452 A30 2.00051 0.00000 0.00000 0.00177 0.00173 2.00224 D1 -0.04010 0.00007 0.00000 0.05333 0.05332 0.01322 D2 2.64347 0.00000 0.00000 0.04840 0.04882 2.69228 D3 -1.84698 0.00008 0.00000 0.06935 0.06957 -1.77741 D4 -2.71614 0.00008 0.00000 0.04595 0.04554 -2.67061 D5 -0.03258 0.00002 0.00000 0.04101 0.04103 0.00845 D6 1.76016 0.00010 0.00000 0.06196 0.06179 1.82195 D7 1.73399 0.00018 0.00000 0.07752 0.07734 1.81133 D8 -1.86563 0.00011 0.00000 0.07259 0.07283 -1.79280 D9 -0.07289 0.00019 0.00000 0.09354 0.09359 0.02070 D10 3.07125 -0.00007 0.00000 -0.07208 -0.07197 2.99929 D11 0.96553 -0.00008 0.00000 -0.07071 -0.07059 0.89494 D12 -1.03211 -0.00007 0.00000 -0.07008 -0.06996 -1.10207 D13 -1.20195 -0.00005 0.00000 -0.07055 -0.07062 -1.27257 D14 2.97551 -0.00006 0.00000 -0.06917 -0.06924 2.90626 D15 0.97787 -0.00006 0.00000 -0.06855 -0.06861 0.90926 D16 0.94503 -0.00005 0.00000 -0.07890 -0.07889 0.86613 D17 -1.16070 -0.00006 0.00000 -0.07752 -0.07751 -1.23821 D18 3.12485 -0.00005 0.00000 -0.07690 -0.07689 3.04796 D19 -0.81309 -0.00023 0.00000 -0.09023 -0.09017 -0.90326 D20 -2.99290 -0.00028 0.00000 -0.09263 -0.09265 -3.08554 D21 1.29574 -0.00028 0.00000 -0.09653 -0.09656 1.19918 D22 -2.94569 -0.00019 0.00000 -0.08911 -0.08911 -3.03480 D23 1.15769 -0.00024 0.00000 -0.09151 -0.09159 1.06610 D24 -0.83686 -0.00024 0.00000 -0.09541 -0.09550 -0.93236 D25 1.32555 -0.00017 0.00000 -0.08795 -0.08782 1.23773 D26 -0.85426 -0.00021 0.00000 -0.09035 -0.09030 -0.94456 D27 -2.84881 -0.00022 0.00000 -0.09425 -0.09421 -2.94302 D28 -0.00160 -0.00007 0.00000 -0.00098 -0.00101 -0.00261 D29 2.90434 -0.00007 0.00000 0.00324 0.00297 2.90731 D30 -2.91483 0.00003 0.00000 0.00724 0.00745 -2.90738 D31 -0.00889 0.00003 0.00000 0.01146 0.01143 0.00255 D32 -1.90012 0.00014 0.00000 0.02886 0.02857 -1.87155 D33 0.07730 0.00013 0.00000 0.02396 0.02385 0.10115 D34 2.77965 0.00016 0.00000 0.02205 0.02217 2.80182 D35 1.01167 0.00004 0.00000 0.02086 0.02033 1.03200 D36 2.98909 0.00003 0.00000 0.01597 0.01561 3.00470 D37 -0.59175 0.00007 0.00000 0.01405 0.01393 -0.57782 D38 -1.03359 0.00005 0.00000 0.00827 0.00875 -1.02483 D39 0.58112 -0.00004 0.00000 -0.00178 -0.00166 0.57945 D40 -3.00406 0.00005 0.00000 0.00478 0.00511 -2.99896 D41 1.87092 0.00004 0.00000 0.01232 0.01255 1.88348 D42 -2.79756 -0.00005 0.00000 0.00227 0.00214 -2.79542 D43 -0.09955 0.00004 0.00000 0.00883 0.00890 -0.09065 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.174549 0.001800 NO RMS Displacement 0.044305 0.001200 NO Predicted change in Energy=-1.936085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725691 1.350879 -0.755142 2 1 0 -0.632925 1.676047 -1.773607 3 1 0 -1.117754 2.080880 -0.077620 4 6 0 0.077648 0.337427 -0.286130 5 1 0 0.801343 -0.114635 -0.937225 6 1 0 0.303827 0.275311 0.758332 7 6 0 -2.197045 -1.139985 0.484256 8 1 0 -2.313842 -1.474467 1.498603 9 6 0 -3.017785 -0.107908 0.028136 10 1 0 -3.735934 0.309525 0.709651 11 6 0 -1.087104 -1.536114 -0.221381 12 1 0 -0.400722 -2.243103 0.206463 13 1 0 -1.077634 -1.494179 -1.291244 14 6 0 -2.753168 0.552715 -1.144970 15 1 0 -2.306269 0.041602 -1.972867 16 1 0 -3.319750 1.426327 -1.409172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073131 0.000000 3 H 1.070351 1.809785 0.000000 4 C 1.375649 2.123536 2.124168 0.000000 5 H 2.124316 2.441967 3.040089 1.073322 0.000000 6 H 2.123054 3.041428 2.445360 1.070475 1.809557 7 C 3.147284 3.933759 3.443044 2.819658 3.473081 8 H 3.947679 4.843406 4.068857 3.491054 4.181720 9 C 2.827592 3.480852 2.900362 3.143054 3.939252 10 H 3.505937 4.202692 3.257662 3.941543 4.845513 11 C 2.958083 3.596341 3.619980 2.207034 2.469670 12 H 3.734568 4.397082 4.392228 2.670322 2.698770 13 H 2.916441 3.237403 3.775652 2.387407 2.357759 14 C 2.213525 2.480421 2.479739 2.966053 3.622577 15 H 2.386480 2.347594 3.027076 2.935243 3.279362 16 H 2.676301 2.722904 2.655233 3.740219 4.425009 6 7 8 9 10 6 H 0.000000 7 C 2.886615 0.000000 8 H 3.234488 1.074439 0.000000 9 C 3.422448 1.395293 2.127273 0.000000 10 H 4.040199 2.126044 2.414005 1.074454 0.000000 11 C 2.485114 1.373613 2.113536 2.414448 3.359986 12 H 2.672706 2.126221 2.433198 3.382288 4.229982 13 H 3.039786 2.128600 3.051532 2.725197 3.784639 14 C 3.611749 2.414308 3.360201 1.372087 2.112957 15 H 3.785059 2.728651 3.788090 2.128996 3.051496 16 H 4.376440 3.381050 4.228666 2.123892 2.431022 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.070727 1.806162 0.000000 14 C 2.827011 3.895763 2.649262 0.000000 15 H 2.653913 3.687880 2.081532 1.070687 0.000000 16 H 3.895076 4.959407 3.683796 1.074252 1.806201 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 1.527453 -0.696918 -0.223902 2 1 0 2.031189 -1.222461 0.564555 3 1 0 1.419489 -1.242181 -1.138606 4 6 0 1.531013 0.678649 -0.238570 5 1 0 2.047601 1.219226 0.531452 6 1 0 1.417893 1.203037 -1.164927 7 6 0 -1.288024 0.708121 -0.289929 8 1 0 -1.815139 1.225234 -1.070418 9 6 0 -1.299241 -0.687120 -0.294501 10 1 0 -1.837166 -1.188659 -1.077794 11 6 0 -0.414205 1.413759 0.500848 12 1 0 -0.334770 2.480054 0.397367 13 1 0 -0.113584 1.033014 1.455372 14 6 0 -0.440832 -1.413113 0.492066 15 1 0 -0.135509 -1.048399 1.451301 16 1 0 -0.376986 -2.479126 0.375629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4378600 3.6233077 2.3546164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4625098282 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001408 0.000110 0.008760 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. 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(RHF) = -231.603174332 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0019 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 -0.000488827 -0.000048061 0.000184898 2 1 0.000123249 0.000240832 -0.000423815 3 1 0.000073878 0.000238772 0.000211708 4 6 -0.000218740 -0.000277459 0.000020870 5 1 0.000114698 -0.000189582 -0.000313404 6 1 0.000224611 0.000072715 0.000214727 7 6 0.002359680 -0.000293108 -0.001988420 8 1 -0.000217929 -0.000135720 -0.000109403 9 6 0.000884875 0.000100321 -0.001329023 10 1 -0.000011594 0.000094307 -0.000089963 11 6 -0.002918416 0.001484212 0.001508544 12 1 -0.000093103 0.000132241 0.000229389 13 1 0.000202894 -0.000246029 -0.000036572 14 6 0.000131296 -0.001118285 0.001952433 15 1 -0.000140000 -0.000003006 -0.000087672 16 1 -0.000026573 -0.000052149 0.000055704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918416 RMS 0.000810907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316764 RMS 0.000458551 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 12 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11989 0.00224 0.01325 0.01535 0.01861 Eigenvalues --- 0.01985 0.02175 0.03117 0.03308 0.03442 Eigenvalues --- 0.04053 0.04365 0.04703 0.04931 0.05733 Eigenvalues --- 0.06001 0.06165 0.06543 0.07342 0.07505 Eigenvalues --- 0.09279 0.09998 0.10605 0.10859 0.11816 Eigenvalues --- 0.14617 0.20149 0.20836 0.28850 0.29402 Eigenvalues --- 0.29730 0.30733 0.34479 0.35439 0.40154 Eigenvalues --- 0.40314 0.40579 0.40637 0.41067 0.41265 Eigenvalues --- 0.46820 0.86534 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R9 R10 1 -0.60151 -0.56583 -0.19496 -0.19013 0.16067 D42 R12 D39 D4 D37 1 0.15877 0.15352 0.13887 0.13585 -0.12973 RFO step: Lambda0=1.418894224D-06 Lambda=-7.26959230D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00944597 RMS(Int)= 0.00004858 Iteration 2 RMS(Cart)= 0.00006004 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 0.00049 0.00000 0.00135 0.00135 2.02928 R2 2.02267 0.00027 0.00000 0.00094 0.00094 2.02361 R3 2.59960 0.00008 0.00000 0.00052 0.00051 2.60011 R4 4.18296 -0.00019 0.00000 -0.00742 -0.00742 4.17554 R5 2.02828 0.00035 0.00000 0.00097 0.00097 2.02926 R6 2.02290 0.00025 0.00000 0.00073 0.00073 2.02363 R7 4.17069 -0.00014 0.00000 0.00334 0.00333 4.17402 R8 2.03040 -0.00004 0.00000 0.00005 0.00005 2.03044 R9 2.63672 -0.00097 0.00000 -0.00179 -0.00178 2.63494 R10 2.59575 -0.00332 0.00000 -0.00775 -0.00775 2.58800 R11 2.03042 -0.00001 0.00000 0.00003 0.00003 2.03045 R12 2.59287 -0.00210 0.00000 -0.00416 -0.00415 2.58872 R13 2.03003 -0.00006 0.00000 0.00008 0.00008 2.03011 R14 2.02338 0.00003 0.00000 0.00013 0.00013 2.02351 R15 2.02330 0.00001 0.00000 0.00022 0.00022 2.02353 R16 2.03004 -0.00004 0.00000 0.00008 0.00008 2.03012 A1 2.01059 -0.00003 0.00000 -0.00052 -0.00052 2.01007 A2 2.09015 0.00016 0.00000 -0.00024 -0.00024 2.08991 A3 1.59210 0.00018 0.00000 -0.00308 -0.00305 1.58905 A4 2.09502 -0.00013 0.00000 -0.00089 -0.00089 2.09414 A5 1.59270 0.00044 0.00000 0.00843 0.00845 1.60115 A6 1.90634 -0.00059 0.00000 -0.00148 -0.00155 1.90479 A7 2.09118 0.00009 0.00000 -0.00126 -0.00125 2.08993 A8 2.09300 -0.00008 0.00000 0.00080 0.00080 2.09380 A9 1.90414 -0.00026 0.00000 0.00067 0.00059 1.90473 A10 2.00973 0.00000 0.00000 0.00033 0.00033 2.01006 A11 1.58689 0.00010 0.00000 0.00214 0.00217 1.58906 A12 1.60443 0.00015 0.00000 -0.00251 -0.00247 1.60196 A13 2.06570 -0.00014 0.00000 -0.00156 -0.00155 2.06414 A14 2.07492 0.00004 0.00000 0.00086 0.00087 2.07579 A15 2.11846 0.00013 0.00000 0.00141 0.00139 2.11985 A16 2.06370 0.00012 0.00000 0.00089 0.00089 2.06458 A17 2.12021 0.00004 0.00000 -0.00015 -0.00015 2.12006 A18 2.07619 -0.00015 0.00000 -0.00109 -0.00109 2.07510 A19 1.76879 0.00047 0.00000 0.00451 0.00448 1.77327 A20 1.80613 -0.00022 0.00000 -0.00113 -0.00110 1.80502 A21 1.50352 -0.00010 0.00000 -0.00387 -0.00387 1.49964 A22 2.09612 -0.00018 0.00000 -0.00230 -0.00229 2.09383 A23 2.10499 0.00011 0.00000 0.00386 0.00386 2.10885 A24 2.00212 0.00001 0.00000 -0.00134 -0.00134 2.00078 A25 1.77184 0.00037 0.00000 0.00137 0.00134 1.77318 A26 1.49673 0.00004 0.00000 0.00287 0.00287 1.49959 A27 1.80613 -0.00021 0.00000 -0.00066 -0.00064 1.80549 A28 2.10803 -0.00006 0.00000 0.00060 0.00060 2.10863 A29 2.09452 -0.00004 0.00000 -0.00103 -0.00103 2.09349 A30 2.00224 0.00000 0.00000 -0.00100 -0.00101 2.00123 D1 0.01322 -0.00005 0.00000 -0.01187 -0.01187 0.00135 D2 2.69228 -0.00002 0.00000 -0.01209 -0.01207 2.68021 D3 -1.77741 -0.00004 0.00000 -0.01439 -0.01437 -1.79178 D4 -2.67061 -0.00005 0.00000 -0.00768 -0.00770 -2.67831 D5 0.00845 -0.00002 0.00000 -0.00790 -0.00790 0.00056 D6 1.82195 -0.00004 0.00000 -0.01020 -0.01020 1.81175 D7 1.81133 -0.00014 0.00000 -0.01683 -0.01684 1.79449 D8 -1.79280 -0.00011 0.00000 -0.01705 -0.01703 -1.80983 D9 0.02070 -0.00013 0.00000 -0.01935 -0.01934 0.00136 D10 2.99929 -0.00006 0.00000 0.01304 0.01305 3.01234 D11 0.89494 -0.00002 0.00000 0.01183 0.01183 0.90678 D12 -1.10207 -0.00002 0.00000 0.01222 0.01223 -1.08984 D13 -1.27257 -0.00006 0.00000 0.01270 0.01270 -1.25987 D14 2.90626 -0.00002 0.00000 0.01149 0.01149 2.91775 D15 0.90926 -0.00003 0.00000 0.01188 0.01188 0.92114 D16 0.86613 -0.00016 0.00000 0.01497 0.01498 0.88111 D17 -1.23821 -0.00012 0.00000 0.01376 0.01376 -1.22445 D18 3.04796 -0.00013 0.00000 0.01416 0.01416 3.06212 D19 -0.90326 0.00010 0.00000 0.01936 0.01936 -0.88389 D20 -3.08554 0.00019 0.00000 0.02042 0.02042 -3.06512 D21 1.19918 0.00021 0.00000 0.02273 0.02273 1.22192 D22 -3.03480 0.00002 0.00000 0.01966 0.01967 -3.01514 D23 1.06610 0.00010 0.00000 0.02072 0.02072 1.08682 D24 -0.93236 0.00013 0.00000 0.02304 0.02303 -0.90933 D25 1.23773 0.00001 0.00000 0.01932 0.01933 1.25705 D26 -0.94456 0.00010 0.00000 0.02038 0.02038 -0.92418 D27 -2.94302 0.00012 0.00000 0.02269 0.02269 -2.92032 D28 -0.00261 0.00008 0.00000 0.00300 0.00300 0.00039 D29 2.90731 0.00014 0.00000 0.00112 0.00110 2.90842 D30 -2.90738 -0.00008 0.00000 -0.00054 -0.00054 -2.90791 D31 0.00255 -0.00002 0.00000 -0.00243 -0.00243 0.00011 D32 -1.87155 -0.00002 0.00000 -0.00845 -0.00846 -1.88001 D33 0.10115 -0.00004 0.00000 -0.00770 -0.00771 0.09344 D34 2.80182 -0.00021 0.00000 -0.00744 -0.00744 2.79438 D35 1.03200 0.00012 0.00000 -0.00520 -0.00522 1.02678 D36 3.00470 0.00010 0.00000 -0.00445 -0.00447 3.00023 D37 -0.57782 -0.00008 0.00000 -0.00419 -0.00420 -0.58202 D38 -1.02483 -0.00020 0.00000 -0.00120 -0.00118 -1.02601 D39 0.57945 0.00006 0.00000 0.00316 0.00317 0.58262 D40 -2.99896 -0.00018 0.00000 -0.00087 -0.00086 -2.99982 D41 1.88348 -0.00010 0.00000 -0.00284 -0.00283 1.88064 D42 -2.79542 0.00016 0.00000 0.00152 0.00152 -2.79391 D43 -0.09065 -0.00008 0.00000 -0.00251 -0.00251 -0.09316 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.038273 0.001800 NO RMS Displacement 0.009445 0.001200 NO Predicted change in Energy=-3.592685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728823 1.353486 -0.749152 2 1 0 -0.641122 1.689331 -1.765354 3 1 0 -1.116083 2.077732 -0.061971 4 6 0 0.079037 0.336919 -0.294068 5 1 0 0.793198 -0.113619 -0.957478 6 1 0 0.319626 0.270343 0.747290 7 6 0 -2.198550 -1.139074 0.483732 8 1 0 -2.321620 -1.473180 1.497487 9 6 0 -3.017895 -0.108789 0.023943 10 1 0 -3.738869 0.309616 0.701894 11 6 0 -1.089322 -1.535888 -0.214632 12 1 0 -0.403947 -2.239043 0.221180 13 1 0 -1.073255 -1.501518 -1.284757 14 6 0 -2.748858 0.550868 -1.146132 15 1 0 -2.299974 0.039911 -1.973204 16 1 0 -3.316349 1.423226 -1.412695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073848 0.000000 3 H 1.070850 1.810513 0.000000 4 C 1.375917 2.124225 2.124290 0.000000 5 H 2.124228 2.441427 3.041267 1.073836 0.000000 6 H 2.124096 3.041372 2.445980 1.070860 1.810506 7 C 3.145307 3.934951 3.437639 2.823284 3.475515 8 H 3.946446 4.844758 4.061306 3.499898 4.192536 9 C 2.824142 3.476186 2.899162 3.144960 3.935434 10 H 3.500797 4.193681 3.254033 3.945769 4.844820 11 C 2.960432 3.606613 3.616942 2.208796 2.473571 12 H 3.735419 4.408480 4.384274 2.671018 2.709210 13 H 2.925159 3.255645 3.782600 2.385182 2.348834 14 C 2.209600 2.474285 2.484486 2.961212 3.608780 15 H 2.385854 2.348526 3.034324 2.927013 3.259292 16 H 2.672161 2.711460 2.663457 3.736313 4.411065 6 7 8 9 10 6 H 0.000000 7 C 2.897780 0.000000 8 H 3.252514 1.074464 0.000000 9 C 3.435988 1.394353 2.125487 0.000000 10 H 4.058939 2.125766 2.412453 1.074469 0.000000 11 C 2.484532 1.369511 2.110413 2.411001 3.356487 12 H 2.664088 2.121195 2.427545 3.377812 4.224743 13 H 3.034604 2.127254 3.049607 2.726539 3.785827 14 C 3.616536 2.411472 3.356788 1.369892 2.110337 15 H 3.783714 2.727055 3.786240 2.127468 3.049477 16 H 4.383490 3.378061 4.224668 2.121338 2.426961 11 12 13 14 15 11 C 0.000000 12 H 1.074290 0.000000 13 H 1.070797 1.805482 0.000000 14 C 2.824235 3.892526 2.653139 0.000000 15 H 2.653563 3.688343 2.086816 1.070805 0.000000 16 H 3.892475 4.956193 3.688084 1.074296 1.805754 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 1.529346 -0.688735 -0.229873 2 1 0 2.037128 -1.221100 0.552364 3 1 0 1.423599 -1.224478 -1.151024 4 6 0 1.529642 0.687181 -0.230738 5 1 0 2.038698 1.220325 0.550123 6 1 0 1.423591 1.221502 -1.152690 7 6 0 -1.292989 0.698246 -0.290413 8 1 0 -1.827860 1.207757 -1.070659 9 6 0 -1.294128 -0.696106 -0.290833 10 1 0 -1.829400 -1.204694 -1.071413 11 6 0 -0.426803 1.412022 0.494320 12 1 0 -0.354999 2.478005 0.381970 13 1 0 -0.122684 1.042655 1.452280 14 6 0 -0.429067 -1.412212 0.493682 15 1 0 -0.124962 -1.044160 1.452161 16 1 0 -0.359129 -2.478186 0.380021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466482 3.6249380 2.3552597 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5788739017 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000308 0.000123 -0.003255 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. 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(RHF) = -231.603208091 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0018 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 -0.000067910 0.000048440 -0.000058170 2 1 -0.000010169 -0.000002342 0.000061713 3 1 0.000022140 -0.000033935 -0.000024306 4 6 0.000055488 -0.000000215 0.000028556 5 1 -0.000051566 -0.000011938 0.000036224 6 1 0.000009143 0.000000545 -0.000047705 7 6 -0.000421321 0.000149653 0.000288572 8 1 0.000006804 -0.000026602 -0.000000510 9 6 -0.000077112 0.000055673 0.000104845 10 1 -0.000008309 -0.000047231 0.000029935 11 6 0.000482801 -0.000218158 -0.000263545 12 1 0.000010647 0.000002955 0.000011217 13 1 -0.000007100 -0.000009495 0.000002066 14 6 0.000022746 0.000050577 -0.000135848 15 1 0.000004087 0.000035068 -0.000009386 16 1 0.000029632 0.000007007 -0.000023658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482801 RMS 0.000121528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533036 RMS 0.000065441 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11607 0.00118 0.01303 0.01556 0.01843 Eigenvalues --- 0.01993 0.02203 0.03102 0.03351 0.03413 Eigenvalues --- 0.04053 0.04329 0.04743 0.04928 0.05720 Eigenvalues --- 0.05993 0.06171 0.06638 0.07323 0.07508 Eigenvalues --- 0.09241 0.10005 0.10660 0.10850 0.11871 Eigenvalues --- 0.14620 0.20202 0.20838 0.28851 0.29403 Eigenvalues --- 0.29730 0.30766 0.34612 0.35872 0.40154 Eigenvalues --- 0.40314 0.40594 0.40638 0.41068 0.41275 Eigenvalues --- 0.48557 0.86591 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R9 R10 1 -0.58688 -0.57423 -0.20072 -0.18869 0.16168 R12 D42 D39 D37 D4 1 0.15708 0.15011 0.14468 -0.14452 0.13434 RFO step: Lambda0=1.115932127D-07 Lambda=-2.15129891D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295282 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02928 -0.00006 0.00000 -0.00026 -0.00026 2.02901 R2 2.02361 -0.00005 0.00000 -0.00015 -0.00015 2.02347 R3 2.60011 0.00007 0.00000 -0.00009 -0.00009 2.60001 R4 4.17554 -0.00001 0.00000 -0.00077 -0.00077 4.17477 R5 2.02926 -0.00005 0.00000 -0.00023 -0.00023 2.02903 R6 2.02363 -0.00004 0.00000 -0.00025 -0.00025 2.02339 R7 4.17402 0.00000 0.00000 0.00283 0.00283 4.17685 R8 2.03044 0.00001 0.00000 0.00003 0.00003 2.03047 R9 2.63494 0.00008 0.00000 0.00022 0.00022 2.63517 R10 2.58800 0.00053 0.00000 0.00182 0.00182 2.58983 R11 2.03045 0.00001 0.00000 0.00000 0.00000 2.03045 R12 2.58872 0.00020 0.00000 0.00027 0.00027 2.58899 R13 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 R14 2.02351 0.00000 0.00000 -0.00003 -0.00003 2.02349 R15 2.02353 -0.00001 0.00000 -0.00006 -0.00006 2.02347 R16 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03011 A1 2.01007 0.00000 0.00000 0.00009 0.00009 2.01016 A2 2.08991 0.00000 0.00000 0.00037 0.00037 2.09028 A3 1.58905 -0.00001 0.00000 -0.00116 -0.00116 1.58789 A4 2.09414 0.00000 0.00000 -0.00052 -0.00052 2.09361 A5 1.60115 -0.00003 0.00000 0.00155 0.00155 1.60270 A6 1.90479 0.00005 0.00000 -0.00021 -0.00022 1.90457 A7 2.08993 0.00002 0.00000 0.00005 0.00005 2.08998 A8 2.09380 -0.00001 0.00000 0.00062 0.00062 2.09442 A9 1.90473 0.00004 0.00000 0.00065 0.00064 1.90537 A10 2.01006 -0.00001 0.00000 -0.00009 -0.00009 2.00997 A11 1.58906 -0.00005 0.00000 -0.00036 -0.00035 1.58871 A12 1.60196 0.00000 0.00000 -0.00170 -0.00170 1.60026 A13 2.06414 0.00002 0.00000 0.00022 0.00022 2.06436 A14 2.07579 -0.00001 0.00000 -0.00057 -0.00057 2.07522 A15 2.11985 -0.00001 0.00000 0.00049 0.00049 2.12034 A16 2.06458 -0.00005 0.00000 -0.00052 -0.00052 2.06406 A17 2.12006 0.00000 0.00000 -0.00006 -0.00006 2.12000 A18 2.07510 0.00005 0.00000 0.00082 0.00082 2.07592 A19 1.77327 -0.00006 0.00000 0.00018 0.00018 1.77345 A20 1.80502 0.00004 0.00000 0.00045 0.00046 1.80548 A21 1.49964 0.00001 0.00000 -0.00085 -0.00085 1.49879 A22 2.09383 0.00002 0.00000 -0.00026 -0.00026 2.09357 A23 2.10885 -0.00001 0.00000 -0.00017 -0.00017 2.10869 A24 2.00078 0.00000 0.00000 0.00052 0.00052 2.00130 A25 1.77318 0.00000 0.00000 -0.00010 -0.00011 1.77307 A26 1.49959 -0.00003 0.00000 -0.00045 -0.00045 1.49914 A27 1.80549 0.00000 0.00000 -0.00060 -0.00060 1.80489 A28 2.10863 0.00003 0.00000 0.00046 0.00046 2.10909 A29 2.09349 0.00000 0.00000 0.00056 0.00056 2.09405 A30 2.00123 -0.00002 0.00000 -0.00056 -0.00056 2.00067 D1 0.00135 -0.00002 0.00000 -0.00425 -0.00425 -0.00290 D2 2.68021 -0.00001 0.00000 -0.00286 -0.00286 2.67735 D3 -1.79178 0.00001 0.00000 -0.00426 -0.00425 -1.79603 D4 -2.67831 0.00000 0.00000 -0.00412 -0.00412 -2.68243 D5 0.00056 0.00000 0.00000 -0.00273 -0.00273 -0.00218 D6 1.81175 0.00003 0.00000 -0.00413 -0.00413 1.80762 D7 1.79449 0.00000 0.00000 -0.00566 -0.00566 1.78883 D8 -1.80983 0.00000 0.00000 -0.00428 -0.00428 -1.81411 D9 0.00136 0.00003 0.00000 -0.00567 -0.00567 -0.00431 D10 3.01234 0.00002 0.00000 0.00491 0.00491 3.01725 D11 0.90678 -0.00001 0.00000 0.00454 0.00454 0.91131 D12 -1.08984 0.00002 0.00000 0.00523 0.00523 -1.08461 D13 -1.25987 0.00002 0.00000 0.00501 0.00501 -1.25486 D14 2.91775 -0.00001 0.00000 0.00463 0.00463 2.92238 D15 0.92114 0.00002 0.00000 0.00533 0.00533 0.92647 D16 0.88111 0.00002 0.00000 0.00505 0.00505 0.88616 D17 -1.22445 -0.00001 0.00000 0.00468 0.00468 -1.21977 D18 3.06212 0.00002 0.00000 0.00537 0.00537 3.06749 D19 -0.88389 0.00002 0.00000 0.00585 0.00585 -0.87805 D20 -3.06512 0.00001 0.00000 0.00587 0.00587 -3.05925 D21 1.22192 0.00000 0.00000 0.00552 0.00552 1.22743 D22 -3.01514 0.00001 0.00000 0.00579 0.00579 -3.00934 D23 1.08682 0.00000 0.00000 0.00581 0.00581 1.09263 D24 -0.90933 0.00000 0.00000 0.00546 0.00546 -0.90387 D25 1.25705 0.00002 0.00000 0.00596 0.00596 1.26301 D26 -0.92418 0.00001 0.00000 0.00598 0.00598 -0.91820 D27 -2.92032 0.00001 0.00000 0.00563 0.00563 -2.91470 D28 0.00039 -0.00001 0.00000 -0.00134 -0.00134 -0.00095 D29 2.90842 -0.00001 0.00000 -0.00006 -0.00006 2.90836 D30 -2.90791 0.00000 0.00000 -0.00198 -0.00198 -2.90989 D31 0.00011 0.00000 0.00000 -0.00070 -0.00070 -0.00059 D32 -1.88001 -0.00003 0.00000 -0.00233 -0.00233 -1.88234 D33 0.09344 -0.00002 0.00000 -0.00176 -0.00176 0.09169 D34 2.79438 0.00000 0.00000 -0.00139 -0.00139 2.79299 D35 1.02678 -0.00004 0.00000 -0.00158 -0.00158 1.02520 D36 3.00023 -0.00003 0.00000 -0.00101 -0.00101 2.99922 D37 -0.58202 -0.00001 0.00000 -0.00064 -0.00064 -0.58266 D38 -1.02601 0.00003 0.00000 -0.00070 -0.00069 -1.02671 D39 0.58262 0.00000 0.00000 -0.00119 -0.00119 0.58143 D40 -2.99982 0.00003 0.00000 -0.00013 -0.00013 -2.99995 D41 1.88064 0.00002 0.00000 0.00042 0.00042 1.88107 D42 -2.79391 -0.00001 0.00000 -0.00007 -0.00008 -2.79398 D43 -0.09316 0.00002 0.00000 0.00098 0.00098 -0.09218 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011209 0.001800 NO RMS Displacement 0.002953 0.001200 NO Predicted change in Energy=-1.019527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729495 1.354564 -0.747471 2 1 0 -0.643639 1.693944 -1.762508 3 1 0 -1.116091 2.076051 -0.057143 4 6 0 0.079728 0.337241 -0.296666 5 1 0 0.790636 -0.113233 -0.963410 6 1 0 0.324150 0.268524 0.743525 7 6 0 -2.199521 -1.138488 0.484486 8 1 0 -2.323498 -1.472198 1.498278 9 6 0 -3.018473 -0.108400 0.023204 10 1 0 -3.740874 0.309151 0.700158 11 6 0 -1.089031 -1.536895 -0.212859 12 1 0 -0.404029 -2.239116 0.225041 13 1 0 -1.072331 -1.504310 -1.283017 14 6 0 -2.748067 0.550677 -1.147047 15 1 0 -2.297244 0.039963 -1.973174 16 1 0 -3.315026 1.422848 -1.415314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073708 0.000000 3 H 1.070772 1.810383 0.000000 4 C 1.375868 2.124287 2.123868 0.000000 5 H 2.124113 2.441637 3.041363 1.073715 0.000000 6 H 2.124317 3.041158 2.445919 1.070730 1.810241 7 C 3.145473 3.936041 3.435177 2.825411 3.476864 8 H 3.946494 4.845525 4.057985 3.503055 4.195775 9 C 2.823760 3.475204 2.897817 3.146389 3.934811 10 H 3.500988 4.192283 3.253448 3.948600 4.845662 11 C 2.962366 3.610832 3.616402 2.210296 2.474528 12 H 3.737144 4.413245 4.382617 2.672792 2.712752 13 H 2.928738 3.262287 3.784662 2.385673 2.346889 14 C 2.209191 2.472745 2.485559 2.960596 3.605124 15 H 2.385028 2.348285 3.035120 2.923876 3.252398 16 H 2.671262 2.707460 2.665824 3.735541 4.406838 6 7 8 9 10 6 H 0.000000 7 C 2.900982 0.000000 8 H 3.257270 1.074480 0.000000 9 C 3.440068 1.394470 2.125742 0.000000 10 H 4.065458 2.125545 2.412292 1.074467 0.000000 11 C 2.484208 1.370476 2.110945 2.412275 3.357642 12 H 2.662204 2.121906 2.427686 3.378759 4.225392 13 H 3.033145 2.128015 3.049927 2.728048 3.787181 14 C 3.618341 2.411655 3.357086 1.370032 2.110963 15 H 3.782116 2.727341 3.786595 2.127841 3.050121 16 H 4.385960 3.378466 4.225333 2.121791 2.428351 11 12 13 14 15 11 C 0.000000 12 H 1.074290 0.000000 13 H 1.070783 1.805770 0.000000 14 C 2.825432 3.893596 2.655100 0.000000 15 H 2.654236 3.689257 2.088422 1.070775 0.000000 16 H 3.893717 4.957283 3.689910 1.074286 1.805398 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 1.530028 -0.686710 -0.231970 2 1 0 2.038928 -1.221423 0.547742 3 1 0 1.423286 -1.219293 -1.154746 4 6 0 1.529808 0.689154 -0.228844 5 1 0 2.036364 1.220202 0.554899 6 1 0 1.424957 1.226618 -1.148954 7 6 0 -1.294909 0.695401 -0.291146 8 1 0 -1.831308 1.203089 -1.071554 9 6 0 -1.293111 -0.699067 -0.289936 10 1 0 -1.829018 -1.209200 -1.069068 11 6 0 -0.429867 1.412997 0.493051 12 1 0 -0.360216 2.478863 0.378256 13 1 0 -0.125382 1.045956 1.451773 14 6 0 -0.425862 -1.412432 0.494906 15 1 0 -0.120749 -1.042461 1.452291 16 1 0 -0.353388 -2.478413 0.383001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448780 3.6232711 2.3539466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5362747298 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 -0.000059 -0.000852 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603207713 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0018 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 0.000029424 -0.000060019 0.000067796 2 1 -0.000010931 -0.000009139 -0.000037995 3 1 -0.000014328 0.000040231 -0.000008480 4 6 -0.000007797 -0.000042626 -0.000017756 5 1 0.000056102 0.000013166 -0.000013909 6 1 -0.000021684 0.000024085 0.000048413 7 6 0.000381249 -0.000166537 -0.000232215 8 1 0.000001834 0.000025384 0.000000046 9 6 0.000030094 -0.000115298 -0.000030041 10 1 0.000021250 0.000057885 -0.000022448 11 6 -0.000422567 0.000208334 0.000206544 12 1 -0.000002084 0.000001816 -0.000013834 13 1 -0.000002973 0.000006077 -0.000000051 14 6 0.000017207 0.000070602 -0.000002328 15 1 -0.000016857 -0.000051466 0.000019774 16 1 -0.000037940 -0.000002495 0.000036484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422567 RMS 0.000106559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461158 RMS 0.000054722 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11438 0.00061 0.01320 0.01553 0.01849 Eigenvalues --- 0.01950 0.02180 0.03047 0.03364 0.03430 Eigenvalues --- 0.04058 0.04300 0.04819 0.04938 0.05705 Eigenvalues --- 0.05942 0.06167 0.06675 0.07302 0.07503 Eigenvalues --- 0.09205 0.10030 0.10679 0.10850 0.11879 Eigenvalues --- 0.14622 0.20193 0.20842 0.28852 0.29403 Eigenvalues --- 0.29733 0.30792 0.34742 0.36421 0.40155 Eigenvalues --- 0.40316 0.40603 0.40638 0.41072 0.41288 Eigenvalues --- 0.49817 0.86646 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R9 R10 1 -0.57609 -0.57557 -0.20440 -0.18611 0.16864 R12 D37 D39 D42 D4 1 0.15905 -0.15316 0.14599 0.14559 0.13570 RFO step: Lambda0=4.458729425D-08 Lambda=-1.89787694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349340 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00003 0.00000 0.00008 0.00008 2.02910 R2 2.02347 0.00003 0.00000 0.00002 0.00002 2.02349 R3 2.60001 -0.00003 0.00000 0.00000 0.00000 2.60001 R4 4.17477 -0.00001 0.00000 0.00147 0.00147 4.17624 R5 2.02903 0.00004 0.00000 0.00005 0.00005 2.02907 R6 2.02339 0.00004 0.00000 0.00007 0.00007 2.02346 R7 4.17685 -0.00001 0.00000 -0.00213 -0.00213 4.17472 R8 2.03047 -0.00001 0.00000 -0.00001 -0.00001 2.03046 R9 2.63517 -0.00004 0.00000 0.00001 0.00001 2.63517 R10 2.58983 -0.00046 0.00000 -0.00043 -0.00043 2.58940 R11 2.03045 -0.00001 0.00000 0.00001 0.00001 2.03046 R12 2.58899 -0.00008 0.00000 -0.00021 -0.00021 2.58878 R13 2.03011 -0.00001 0.00000 0.00000 0.00000 2.03012 R14 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R15 2.02347 0.00000 0.00000 0.00001 0.00001 2.02348 R16 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 A1 2.01016 -0.00001 0.00000 0.00009 0.00009 2.01025 A2 2.09028 0.00001 0.00000 -0.00035 -0.00035 2.08993 A3 1.58789 -0.00002 0.00000 0.00124 0.00125 1.58914 A4 2.09361 0.00000 0.00000 0.00038 0.00038 2.09399 A5 1.60270 0.00001 0.00000 -0.00164 -0.00164 1.60106 A6 1.90457 -0.00001 0.00000 0.00013 0.00012 1.90469 A7 2.08998 -0.00001 0.00000 0.00021 0.00021 2.09019 A8 2.09442 0.00000 0.00000 -0.00041 -0.00041 2.09401 A9 1.90537 -0.00005 0.00000 -0.00024 -0.00025 1.90513 A10 2.00997 0.00001 0.00000 -0.00003 -0.00003 2.00993 A11 1.58871 0.00005 0.00000 -0.00093 -0.00092 1.58779 A12 1.60026 0.00001 0.00000 0.00170 0.00170 1.60196 A13 2.06436 -0.00002 0.00000 0.00001 0.00001 2.06437 A14 2.07522 0.00000 0.00000 0.00025 0.00025 2.07547 A15 2.12034 0.00002 0.00000 -0.00032 -0.00032 2.12002 A16 2.06406 0.00005 0.00000 0.00002 0.00002 2.06408 A17 2.12000 0.00000 0.00000 0.00014 0.00014 2.12013 A18 2.07592 -0.00005 0.00000 -0.00022 -0.00022 2.07570 A19 1.77345 0.00005 0.00000 -0.00059 -0.00060 1.77285 A20 1.80548 -0.00004 0.00000 -0.00011 -0.00010 1.80538 A21 1.49879 0.00000 0.00000 0.00084 0.00084 1.49963 A22 2.09357 -0.00002 0.00000 0.00026 0.00026 2.09383 A23 2.10869 0.00002 0.00000 -0.00017 -0.00017 2.10852 A24 2.00130 0.00000 0.00000 -0.00014 -0.00014 2.00115 A25 1.77307 -0.00003 0.00000 0.00060 0.00059 1.77366 A26 1.49914 0.00005 0.00000 -0.00056 -0.00056 1.49858 A27 1.80489 0.00002 0.00000 0.00010 0.00010 1.80499 A28 2.10909 -0.00005 0.00000 0.00011 0.00011 2.10920 A29 2.09405 0.00001 0.00000 -0.00028 -0.00028 2.09376 A30 2.00067 0.00003 0.00000 0.00011 0.00011 2.00078 D1 -0.00290 0.00002 0.00000 0.00460 0.00460 0.00170 D2 2.67735 0.00001 0.00000 0.00404 0.00404 2.68139 D3 -1.79603 -0.00001 0.00000 0.00581 0.00581 -1.79023 D4 -2.68243 0.00001 0.00000 0.00428 0.00428 -2.67815 D5 -0.00218 0.00000 0.00000 0.00372 0.00372 0.00155 D6 1.80762 -0.00002 0.00000 0.00549 0.00549 1.81311 D7 1.78883 0.00000 0.00000 0.00607 0.00607 1.79490 D8 -1.81411 -0.00001 0.00000 0.00551 0.00551 -1.80860 D9 -0.00431 -0.00003 0.00000 0.00728 0.00728 0.00297 D10 3.01725 -0.00002 0.00000 -0.00631 -0.00631 3.01094 D11 0.91131 0.00001 0.00000 -0.00634 -0.00634 0.90497 D12 -1.08461 -0.00002 0.00000 -0.00633 -0.00633 -1.09093 D13 -1.25486 -0.00003 0.00000 -0.00623 -0.00623 -1.26109 D14 2.92238 0.00001 0.00000 -0.00626 -0.00626 2.91612 D15 0.92647 -0.00003 0.00000 -0.00624 -0.00624 0.92022 D16 0.88616 -0.00003 0.00000 -0.00649 -0.00649 0.87967 D17 -1.21977 0.00001 0.00000 -0.00652 -0.00652 -1.22630 D18 3.06749 -0.00003 0.00000 -0.00651 -0.00651 3.06099 D19 -0.87805 -0.00003 0.00000 -0.00678 -0.00679 -0.88483 D20 -3.05925 -0.00001 0.00000 -0.00677 -0.00677 -3.06603 D21 1.22743 -0.00001 0.00000 -0.00681 -0.00681 1.22062 D22 -3.00934 -0.00003 0.00000 -0.00657 -0.00657 -3.01592 D23 1.09263 -0.00001 0.00000 -0.00656 -0.00656 1.08608 D24 -0.90387 -0.00001 0.00000 -0.00660 -0.00660 -0.91046 D25 1.26301 -0.00004 0.00000 -0.00656 -0.00656 1.25645 D26 -0.91820 -0.00002 0.00000 -0.00654 -0.00654 -0.92474 D27 -2.91470 -0.00002 0.00000 -0.00658 -0.00658 -2.92128 D28 -0.00095 0.00002 0.00000 0.00096 0.00096 0.00001 D29 2.90836 0.00001 0.00000 0.00064 0.00064 2.90899 D30 -2.90989 0.00002 0.00000 0.00121 0.00121 -2.90868 D31 -0.00059 0.00001 0.00000 0.00088 0.00088 0.00030 D32 -1.88234 0.00004 0.00000 0.00155 0.00155 -1.88079 D33 0.09169 0.00002 0.00000 0.00111 0.00111 0.09280 D34 2.79299 0.00000 0.00000 0.00095 0.00095 2.79394 D35 1.02520 0.00004 0.00000 0.00127 0.00127 1.02647 D36 2.99922 0.00001 0.00000 0.00083 0.00083 3.00005 D37 -0.58266 0.00000 0.00000 0.00067 0.00067 -0.58199 D38 -1.02671 -0.00002 0.00000 0.00098 0.00098 -1.02573 D39 0.58143 0.00001 0.00000 0.00070 0.00070 0.58213 D40 -2.99995 -0.00002 0.00000 0.00056 0.00056 -2.99939 D41 1.88107 -0.00002 0.00000 0.00068 0.00068 1.88175 D42 -2.79398 0.00001 0.00000 0.00040 0.00040 -2.79358 D43 -0.09218 -0.00002 0.00000 0.00027 0.00027 -0.09191 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013298 0.001800 NO RMS Displacement 0.003494 0.001200 NO Predicted change in Energy=-9.265333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728486 1.353710 -0.749929 2 1 0 -0.640760 1.688339 -1.766430 3 1 0 -1.115416 2.078693 -0.063443 4 6 0 0.078950 0.337354 -0.293771 5 1 0 0.793099 -0.114164 -0.956373 6 1 0 0.318832 0.271059 0.747674 7 6 0 -2.198735 -1.139290 0.483820 8 1 0 -2.321934 -1.474138 1.497324 9 6 0 -3.018114 -0.108757 0.024277 10 1 0 -3.739448 0.308611 0.702489 11 6 0 -1.088831 -1.536274 -0.214823 12 1 0 -0.403512 -2.239470 0.221014 13 1 0 -1.072905 -1.501518 -1.284930 14 6 0 -2.749206 0.551199 -1.145693 15 1 0 -2.300065 0.041074 -1.973108 16 1 0 -3.316274 1.423896 -1.412014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073753 0.000000 3 H 1.070783 1.810480 0.000000 4 C 1.375869 2.124116 2.124105 0.000000 5 H 2.124264 2.441549 3.041114 1.073740 0.000000 6 H 2.124106 3.041417 2.445919 1.070769 1.810276 7 C 3.146239 3.935277 3.439257 2.823646 3.475070 8 H 3.947904 4.845586 4.063777 3.500539 4.192087 9 C 2.824996 3.476780 2.900498 3.145151 3.935358 10 H 3.502519 4.195364 3.256591 3.946331 4.845053 11 C 2.961114 3.606436 3.618233 2.209169 2.472641 12 H 3.736213 4.408391 4.385688 2.671666 2.708328 13 H 2.925266 3.254809 3.783087 2.385502 2.348334 14 C 2.209969 2.474662 2.484708 2.961414 3.609221 15 H 2.385171 2.347232 3.033497 2.927058 3.259680 16 H 2.672065 2.711811 2.662927 3.736120 4.411370 6 7 8 9 10 6 H 0.000000 7 C 2.897732 0.000000 8 H 3.252896 1.074473 0.000000 9 C 3.435516 1.394474 2.125746 0.000000 10 H 4.058706 2.125565 2.412323 1.074472 0.000000 11 C 2.484828 1.370251 2.110890 2.411868 3.357206 12 H 2.664941 2.121861 2.427972 3.378578 4.225282 13 H 3.034871 2.127718 3.049880 2.727205 3.786404 14 C 3.616100 2.411656 3.357095 1.369921 2.110735 15 H 3.783408 2.727641 3.786852 2.127814 3.049954 16 H 4.382612 3.378313 4.225111 2.121523 2.427768 11 12 13 14 15 11 C 0.000000 12 H 1.074291 0.000000 13 H 1.070790 1.805693 0.000000 14 C 2.825050 3.893328 2.653869 0.000000 15 H 2.654558 3.689440 2.087846 1.070781 0.000000 16 H 3.893247 4.956936 3.688754 1.074287 1.805465 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 1.530414 -0.687793 -0.229336 2 1 0 2.038162 -1.218846 0.553684 3 1 0 1.425789 -1.224322 -1.150079 4 6 0 1.529151 0.688074 -0.231449 5 1 0 2.037167 1.222699 0.548944 6 1 0 1.422123 1.221591 -1.153648 7 6 0 -1.293867 0.697323 -0.290286 8 1 0 -1.829664 1.206706 -1.069993 9 6 0 -1.293897 -0.697151 -0.290841 10 1 0 -1.829790 -1.205617 -1.071079 11 6 0 -0.427594 1.412301 0.494547 12 1 0 -0.356695 2.478330 0.382036 13 1 0 -0.122979 1.042938 1.452342 14 6 0 -0.428156 -1.412748 0.493441 15 1 0 -0.123469 -1.044908 1.451789 16 1 0 -0.356958 -2.478606 0.379550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454249 3.6237866 2.3543593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5494298782 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000014 0.000492 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603208252 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0018 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 -0.000003349 -0.000031825 0.000044026 2 1 -0.000005338 0.000025348 0.000002287 3 1 -0.000021265 0.000000750 -0.000002276 4 6 0.000028331 -0.000026901 -0.000018695 5 1 0.000007498 -0.000000655 -0.000019531 6 1 0.000017053 0.000022781 0.000019600 7 6 0.000160936 -0.000079629 -0.000127696 8 1 0.000005573 0.000009978 -0.000002327 9 6 0.000016270 -0.000098956 0.000068602 10 1 0.000009982 0.000031483 -0.000013903 11 6 -0.000218572 0.000095218 0.000101008 12 1 -0.000003657 0.000009255 0.000010015 13 1 0.000011579 -0.000012791 0.000001535 14 6 0.000024384 0.000106180 -0.000095365 15 1 -0.000009036 -0.000047848 0.000026290 16 1 -0.000020390 -0.000002387 0.000006431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218572 RMS 0.000058517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217831 RMS 0.000027660 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11159 0.00227 0.01260 0.01553 0.01823 Eigenvalues --- 0.02015 0.02229 0.02999 0.03374 0.03466 Eigenvalues --- 0.04120 0.04265 0.04884 0.05221 0.05681 Eigenvalues --- 0.06005 0.06207 0.06718 0.07299 0.07494 Eigenvalues --- 0.09185 0.10041 0.10766 0.10949 0.11902 Eigenvalues --- 0.14665 0.20207 0.20844 0.28859 0.29405 Eigenvalues --- 0.29743 0.30810 0.35422 0.37262 0.40161 Eigenvalues --- 0.40324 0.40607 0.40644 0.41102 0.41305 Eigenvalues --- 0.50918 0.86682 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R9 R10 1 -0.57758 -0.56668 -0.21030 -0.18272 0.16679 R12 D37 D42 D39 D4 1 0.15731 -0.15359 0.15025 0.14625 0.13983 RFO step: Lambda0=4.011063398D-09 Lambda=-7.18675537D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139451 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02910 0.00001 0.00000 0.00002 0.00002 2.02912 R2 2.02349 0.00001 0.00000 0.00002 0.00002 2.02350 R3 2.60001 0.00000 0.00000 0.00004 0.00004 2.60006 R4 4.17624 -0.00001 0.00000 -0.00098 -0.00098 4.17526 R5 2.02907 0.00002 0.00000 0.00005 0.00005 2.02912 R6 2.02346 0.00002 0.00000 0.00006 0.00006 2.02352 R7 4.17472 0.00002 0.00000 0.00081 0.00081 4.17554 R8 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R9 2.63517 -0.00002 0.00000 -0.00009 -0.00009 2.63509 R10 2.58940 -0.00022 0.00000 -0.00057 -0.00057 2.58883 R11 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.58878 0.00004 0.00000 0.00023 0.00023 2.58901 R13 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02350 0.00000 0.00000 0.00000 0.00000 2.02350 R15 2.02348 0.00000 0.00000 0.00001 0.00001 2.02350 R16 2.03011 0.00001 0.00000 0.00001 0.00001 2.03012 A1 2.01025 -0.00001 0.00000 -0.00029 -0.00029 2.00996 A2 2.08993 0.00001 0.00000 0.00012 0.00012 2.09006 A3 1.58914 -0.00002 0.00000 -0.00069 -0.00069 1.58844 A4 2.09399 0.00000 0.00000 0.00012 0.00012 2.09411 A5 1.60106 0.00000 0.00000 0.00039 0.00039 1.60145 A6 1.90469 0.00001 0.00000 0.00035 0.00035 1.90504 A7 2.09019 0.00000 0.00000 -0.00023 -0.00023 2.08997 A8 2.09401 0.00000 0.00000 -0.00002 -0.00002 2.09399 A9 1.90513 -0.00003 0.00000 -0.00038 -0.00038 1.90475 A10 2.00993 0.00000 0.00000 0.00020 0.00020 2.01013 A11 1.58779 0.00003 0.00000 0.00084 0.00084 1.58863 A12 1.60196 0.00001 0.00000 -0.00028 -0.00028 1.60168 A13 2.06437 -0.00001 0.00000 -0.00010 -0.00010 2.06427 A14 2.07547 -0.00001 0.00000 -0.00005 -0.00005 2.07542 A15 2.12002 0.00002 0.00000 0.00009 0.00009 2.12011 A16 2.06408 0.00003 0.00000 0.00018 0.00018 2.06426 A17 2.12013 0.00000 0.00000 -0.00004 -0.00004 2.12010 A18 2.07570 -0.00003 0.00000 -0.00024 -0.00024 2.07546 A19 1.77285 0.00003 0.00000 0.00039 0.00039 1.77324 A20 1.80538 -0.00002 0.00000 -0.00025 -0.00025 1.80513 A21 1.49963 0.00000 0.00000 -0.00031 -0.00031 1.49932 A22 2.09383 -0.00002 0.00000 -0.00014 -0.00014 2.09369 A23 2.10852 0.00001 0.00000 0.00033 0.00033 2.10885 A24 2.00115 0.00000 0.00000 -0.00012 -0.00012 2.00104 A25 1.77366 -0.00003 0.00000 -0.00053 -0.00053 1.77314 A26 1.49858 0.00003 0.00000 0.00095 0.00095 1.49953 A27 1.80499 0.00002 0.00000 0.00018 0.00019 1.80517 A28 2.10920 -0.00003 0.00000 -0.00048 -0.00048 2.10872 A29 2.09376 0.00001 0.00000 -0.00009 -0.00009 2.09368 A30 2.00078 0.00002 0.00000 0.00034 0.00034 2.00112 D1 0.00170 0.00000 0.00000 -0.00178 -0.00178 -0.00008 D2 2.68139 -0.00001 0.00000 -0.00186 -0.00186 2.67953 D3 -1.79023 -0.00002 0.00000 -0.00247 -0.00247 -1.79270 D4 -2.67815 -0.00001 0.00000 -0.00157 -0.00157 -2.67972 D5 0.00155 -0.00001 0.00000 -0.00165 -0.00165 -0.00011 D6 1.81311 -0.00002 0.00000 -0.00227 -0.00227 1.81084 D7 1.79490 -0.00001 0.00000 -0.00236 -0.00236 1.79254 D8 -1.80860 -0.00002 0.00000 -0.00243 -0.00243 -1.81103 D9 0.00297 -0.00003 0.00000 -0.00305 -0.00305 -0.00008 D10 3.01094 0.00000 0.00000 0.00258 0.00258 3.01352 D11 0.90497 0.00002 0.00000 0.00291 0.00291 0.90787 D12 -1.09093 0.00000 0.00000 0.00233 0.00233 -1.08860 D13 -1.26109 -0.00002 0.00000 0.00227 0.00227 -1.25882 D14 2.91612 0.00001 0.00000 0.00260 0.00260 2.91872 D15 0.92022 -0.00001 0.00000 0.00202 0.00202 0.92224 D16 0.87967 -0.00001 0.00000 0.00266 0.00266 0.88233 D17 -1.22630 0.00002 0.00000 0.00298 0.00298 -1.22332 D18 3.06099 -0.00001 0.00000 0.00240 0.00240 3.06339 D19 -0.88483 -0.00001 0.00000 0.00261 0.00261 -0.88222 D20 -3.06603 0.00001 0.00000 0.00270 0.00270 -3.06333 D21 1.22062 0.00001 0.00000 0.00290 0.00290 1.22352 D22 -3.01592 -0.00001 0.00000 0.00259 0.00259 -3.01333 D23 1.08608 0.00001 0.00000 0.00267 0.00267 1.08875 D24 -0.91046 0.00001 0.00000 0.00288 0.00288 -0.90759 D25 1.25645 -0.00001 0.00000 0.00237 0.00237 1.25882 D26 -0.92474 0.00000 0.00000 0.00245 0.00245 -0.92229 D27 -2.92128 0.00000 0.00000 0.00265 0.00265 -2.91863 D28 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00005 D29 2.90899 0.00000 0.00000 -0.00056 -0.00056 2.90843 D30 -2.90868 0.00001 0.00000 0.00027 0.00027 -2.90841 D31 0.00030 0.00001 0.00000 -0.00023 -0.00023 0.00007 D32 -1.88079 0.00002 0.00000 0.00000 0.00000 -1.88079 D33 0.09280 0.00001 0.00000 -0.00009 -0.00009 0.09271 D34 2.79394 0.00000 0.00000 0.00006 0.00006 2.79400 D35 1.02647 0.00001 0.00000 -0.00033 -0.00033 1.02613 D36 3.00005 0.00000 0.00000 -0.00043 -0.00043 2.99963 D37 -0.58199 -0.00001 0.00000 -0.00027 -0.00027 -0.58227 D38 -1.02573 -0.00001 0.00000 -0.00047 -0.00047 -1.02620 D39 0.58213 0.00000 0.00000 0.00023 0.00023 0.58236 D40 -2.99939 -0.00001 0.00000 -0.00028 -0.00028 -2.99967 D41 1.88175 -0.00001 0.00000 -0.00092 -0.00092 1.88083 D42 -2.79358 0.00000 0.00000 -0.00022 -0.00022 -2.79380 D43 -0.09191 -0.00001 0.00000 -0.00073 -0.00073 -0.09264 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005106 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-3.573406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729006 1.353740 -0.748720 2 1 0 -0.642029 1.690381 -1.764632 3 1 0 -1.116143 2.077342 -0.060882 4 6 0 0.079410 0.337167 -0.294717 5 1 0 0.792460 -0.113564 -0.959075 6 1 0 0.321127 0.270168 0.746292 7 6 0 -2.198971 -1.139027 0.483865 8 1 0 -2.322288 -1.473159 1.497588 9 6 0 -3.018127 -0.108644 0.023736 10 1 0 -3.739453 0.309366 0.701559 11 6 0 -1.089174 -1.536400 -0.214140 12 1 0 -0.403946 -2.239192 0.222487 13 1 0 -1.072716 -1.502501 -1.284265 14 6 0 -2.748693 0.551013 -1.146424 15 1 0 -2.299408 0.040135 -1.973306 16 1 0 -3.315847 1.423496 -1.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073764 0.000000 3 H 1.070792 1.810328 0.000000 4 C 1.375891 2.124220 2.124202 0.000000 5 H 2.124168 2.441495 3.041313 1.073765 0.000000 6 H 2.124139 3.041285 2.446048 1.070801 1.810437 7 C 3.145466 3.935144 3.437194 2.824245 3.475962 8 H 3.946619 4.844928 4.060748 3.501112 4.193488 9 C 2.824063 3.475715 2.898834 3.145615 3.935292 10 H 3.500974 4.193249 3.254046 3.946777 4.845081 11 C 2.961150 3.607780 3.617091 2.209600 2.473851 12 H 3.736050 4.409860 4.384061 2.671845 2.710308 13 H 2.926271 3.257413 3.783362 2.385577 2.348143 14 C 2.209452 2.473535 2.484614 2.961301 3.607843 15 H 2.385651 2.348140 3.034419 2.926545 3.257597 16 H 2.671752 2.709977 2.663682 3.736184 4.409881 6 7 8 9 10 6 H 0.000000 7 C 2.899240 0.000000 8 H 3.254423 1.074469 0.000000 9 C 3.437470 1.394427 2.125637 0.000000 10 H 4.061015 2.125634 2.412346 1.074470 0.000000 11 C 2.484968 1.369951 2.110588 2.411625 3.356983 12 H 2.664018 2.121508 2.427494 3.378266 4.224957 13 H 3.034520 2.127639 3.049753 2.727330 3.786534 14 C 3.617325 2.411695 3.357066 1.370043 2.110697 15 H 3.783693 2.727307 3.786514 2.127645 3.049774 16 H 4.384234 3.378329 4.225037 2.121582 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.070787 1.805621 0.000000 14 C 2.824969 3.893199 2.654208 0.000000 15 H 2.654203 3.689121 2.087889 1.070788 0.000000 16 H 3.893199 4.956833 3.689138 1.074292 1.805675 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 1.529568 -0.688067 -0.230349 2 1 0 2.037407 -1.221029 0.551329 3 1 0 1.423672 -1.223164 -1.151789 4 6 0 1.529869 0.687824 -0.230334 5 1 0 2.037904 1.220466 0.551436 6 1 0 1.424297 1.222884 -1.151844 7 6 0 -1.293718 0.697352 -0.290563 8 1 0 -1.829076 1.206391 -1.070790 9 6 0 -1.293837 -0.697076 -0.290620 10 1 0 -1.829322 -1.205955 -1.070866 11 6 0 -0.427814 1.412501 0.493999 12 1 0 -0.356704 2.478427 0.380682 13 1 0 -0.123414 1.043939 1.452169 14 6 0 -0.428042 -1.412468 0.494001 15 1 0 -0.123790 -1.043950 1.452235 16 1 0 -0.357137 -2.478406 0.380625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454864 3.6240965 2.3545449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5549641181 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000034 0.000090 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603208552 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 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 -0.000013554 0.000013251 -0.000019751 2 1 0.000004647 0.000000772 -0.000000638 3 1 0.000011294 -0.000002540 0.000013170 4 6 -0.000020716 0.000002975 -0.000008394 5 1 0.000003777 -0.000006526 0.000011361 6 1 -0.000003866 -0.000008062 -0.000004030 7 6 -0.000038269 0.000022546 0.000039636 8 1 -0.000006828 -0.000000209 0.000001122 9 6 -0.000010160 0.000012536 -0.000016772 10 1 0.000000855 0.000001768 0.000000466 11 6 0.000070235 -0.000020579 -0.000033243 12 1 0.000001482 -0.000003767 -0.000002735 13 1 -0.000004256 0.000002797 0.000000202 14 6 -0.000003260 -0.000018484 0.000028035 15 1 0.000005473 0.000005827 -0.000002490 16 1 0.000003145 -0.000002303 -0.000005939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070235 RMS 0.000016942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065184 RMS 0.000008749 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10980 0.00158 0.01305 0.01524 0.01798 Eigenvalues --- 0.01987 0.02244 0.02982 0.03371 0.03482 Eigenvalues --- 0.04121 0.04241 0.04858 0.05299 0.05681 Eigenvalues --- 0.06019 0.06226 0.06725 0.07323 0.07487 Eigenvalues --- 0.09177 0.10050 0.10763 0.10979 0.11917 Eigenvalues --- 0.14676 0.20210 0.20847 0.28860 0.29405 Eigenvalues --- 0.29744 0.30830 0.35621 0.37384 0.40162 Eigenvalues --- 0.40325 0.40609 0.40645 0.41108 0.41308 Eigenvalues --- 0.51422 0.86685 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R9 R10 1 -0.57818 -0.56142 -0.21455 -0.18152 0.16487 R12 D37 D42 D39 D4 1 0.15774 -0.15434 0.15065 0.14733 0.14107 RFO step: Lambda0=2.036147660D-09 Lambda=-5.86656236D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026291 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R2 2.02350 0.00000 0.00000 0.00001 0.00001 2.02352 R3 2.60006 0.00000 0.00000 -0.00001 -0.00001 2.60004 R4 4.17526 0.00000 0.00000 0.00023 0.00023 4.17548 R5 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R6 2.02352 0.00000 0.00000 -0.00002 -0.00002 2.02351 R7 4.17554 -0.00001 0.00000 -0.00020 -0.00020 4.17534 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R9 2.63509 0.00001 0.00000 0.00006 0.00006 2.63514 R10 2.58883 0.00007 0.00000 0.00017 0.00017 2.58900 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.58901 -0.00001 0.00000 -0.00007 -0.00007 2.58893 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R14 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R15 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R16 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 A1 2.00996 0.00001 0.00000 0.00016 0.00016 2.01012 A2 2.09006 0.00000 0.00000 0.00003 0.00003 2.09009 A3 1.58844 0.00001 0.00000 0.00008 0.00008 1.58852 A4 2.09411 -0.00001 0.00000 -0.00019 -0.00019 2.09392 A5 1.60145 0.00001 0.00000 0.00027 0.00027 1.60173 A6 1.90504 -0.00001 0.00000 -0.00031 -0.00031 1.90473 A7 2.08997 0.00001 0.00000 0.00014 0.00014 2.09011 A8 2.09399 0.00000 0.00000 0.00002 0.00002 2.09401 A9 1.90475 0.00002 0.00000 0.00030 0.00030 1.90505 A10 2.01013 0.00000 0.00000 -0.00014 -0.00014 2.01000 A11 1.58863 -0.00001 0.00000 0.00000 0.00000 1.58863 A12 1.60168 -0.00001 0.00000 -0.00042 -0.00042 1.60126 A13 2.06427 0.00000 0.00000 -0.00003 -0.00003 2.06424 A14 2.07542 0.00001 0.00000 0.00011 0.00011 2.07553 A15 2.12011 -0.00001 0.00000 -0.00004 -0.00004 2.12007 A16 2.06426 0.00000 0.00000 0.00006 0.00006 2.06432 A17 2.12010 0.00000 0.00000 -0.00002 -0.00002 2.12008 A18 2.07546 0.00000 0.00000 -0.00007 -0.00007 2.07540 A19 1.77324 -0.00001 0.00000 -0.00005 -0.00005 1.77319 A20 1.80513 0.00001 0.00000 0.00005 0.00005 1.80517 A21 1.49932 0.00000 0.00000 0.00007 0.00007 1.49939 A22 2.09369 0.00000 0.00000 0.00003 0.00003 2.09372 A23 2.10885 0.00000 0.00000 -0.00009 -0.00009 2.10875 A24 2.00104 0.00000 0.00000 0.00004 0.00004 2.00107 A25 1.77314 0.00001 0.00000 0.00001 0.00001 1.77314 A26 1.49953 -0.00001 0.00000 -0.00026 -0.00026 1.49927 A27 1.80517 0.00000 0.00000 0.00006 0.00006 1.80523 A28 2.10872 0.00001 0.00000 0.00005 0.00005 2.10877 A29 2.09368 0.00000 0.00000 0.00009 0.00009 2.09377 A30 2.00112 0.00000 0.00000 -0.00007 -0.00007 2.00106 D1 -0.00008 0.00000 0.00000 -0.00004 -0.00004 -0.00012 D2 2.67953 0.00000 0.00000 0.00000 0.00000 2.67954 D3 -1.79270 0.00000 0.00000 -0.00030 -0.00030 -1.79300 D4 -2.67972 0.00000 0.00000 -0.00009 -0.00009 -2.67981 D5 -0.00011 0.00000 0.00000 -0.00005 -0.00005 -0.00015 D6 1.81084 0.00001 0.00000 -0.00036 -0.00036 1.81049 D7 1.79254 0.00000 0.00000 -0.00013 -0.00013 1.79241 D8 -1.81103 0.00000 0.00000 -0.00009 -0.00009 -1.81112 D9 -0.00008 0.00001 0.00000 -0.00040 -0.00040 -0.00048 D10 3.01352 0.00000 0.00000 0.00042 0.00042 3.01393 D11 0.90787 0.00000 0.00000 0.00042 0.00042 0.90829 D12 -1.08860 0.00000 0.00000 0.00054 0.00054 -1.08806 D13 -1.25882 0.00001 0.00000 0.00059 0.00059 -1.25823 D14 2.91872 0.00000 0.00000 0.00059 0.00059 2.91931 D15 0.92224 0.00001 0.00000 0.00072 0.00072 0.92296 D16 0.88233 0.00000 0.00000 0.00042 0.00042 0.88275 D17 -1.22332 0.00000 0.00000 0.00042 0.00042 -1.22289 D18 3.06339 0.00000 0.00000 0.00055 0.00055 3.06394 D19 -0.88222 0.00000 0.00000 0.00033 0.00033 -0.88189 D20 -3.06333 0.00000 0.00000 0.00030 0.00030 -3.06303 D21 1.22352 0.00000 0.00000 0.00024 0.00024 1.22376 D22 -3.01333 0.00000 0.00000 0.00010 0.00010 -3.01322 D23 1.08875 -0.00001 0.00000 0.00007 0.00007 1.08882 D24 -0.90759 -0.00001 0.00000 0.00002 0.00002 -0.90757 D25 1.25882 0.00000 0.00000 0.00025 0.00025 1.25907 D26 -0.92229 0.00000 0.00000 0.00022 0.00022 -0.92207 D27 -2.91863 0.00000 0.00000 0.00017 0.00017 -2.91846 D28 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00013 D29 2.90843 0.00000 0.00000 0.00004 0.00004 2.90847 D30 -2.90841 0.00000 0.00000 -0.00007 -0.00007 -2.90848 D31 0.00007 -0.00001 0.00000 -0.00020 -0.00020 -0.00013 D32 -1.88079 -0.00001 0.00000 -0.00018 -0.00018 -1.88097 D33 0.09271 0.00000 0.00000 -0.00015 -0.00015 0.09256 D34 2.79400 0.00000 0.00000 -0.00022 -0.00022 2.79378 D35 1.02613 0.00000 0.00000 0.00004 0.00004 1.02617 D36 2.99963 0.00000 0.00000 0.00007 0.00007 2.99970 D37 -0.58227 0.00000 0.00000 0.00001 0.00001 -0.58226 D38 -1.02620 0.00000 0.00000 -0.00003 -0.00003 -1.02623 D39 0.58236 0.00000 0.00000 -0.00033 -0.00033 0.58203 D40 -2.99967 0.00000 0.00000 -0.00016 -0.00016 -2.99982 D41 1.88083 0.00000 0.00000 -0.00015 -0.00015 1.88068 D42 -2.79380 0.00000 0.00000 -0.00044 -0.00044 -2.79425 D43 -0.09264 0.00000 0.00000 -0.00027 -0.00027 -0.09291 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-2.831490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2095 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0738 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0708 -DE/DX = 0.0 ! ! R7 R(4,11) 2.2096 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3944 -DE/DX = 0.0 ! ! R10 R(7,11) 1.37 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,14) 1.37 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7514 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.0111 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9836 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.7565 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.1507 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.7464 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9769 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.1339 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.172 -DE/DX = 0.0 ! ! A11 A(5,4,11) 91.0219 -DE/DX = 0.0 ! ! A12 A(6,4,11) 91.7695 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.2739 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.9128 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.4734 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.2735 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.4726 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9153 -DE/DX = 0.0 ! ! A19 A(4,11,7) 101.5992 -DE/DX = 0.0 ! ! A20 A(4,11,12) 103.4261 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.9047 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.9597 -DE/DX = 0.0 ! ! A23 A(7,11,13) 120.8281 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6509 -DE/DX = 0.0 ! ! A25 A(1,14,9) 101.5932 -DE/DX = 0.0 ! ! A26 A(1,14,15) 85.9167 -DE/DX = 0.0 ! ! A27 A(1,14,16) 103.4288 -DE/DX = 0.0 ! ! A28 A(9,14,15) 120.8207 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9587 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.656 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0046 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.526 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.7142 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -153.5367 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0061 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.7537 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.7051 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -103.7644 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0045 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 172.6618 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 52.0174 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.3724 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -72.1251 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.2305 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.8407 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 50.5536 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -70.0908 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.5194 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.5475 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.5159 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 70.1024 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) -172.6508 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 62.3808 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -52.0009 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) 72.1251 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) -52.8432 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -167.225 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -0.0027 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6409 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6399 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) 0.0038 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7611 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) 5.3118 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 160.0845 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 58.793 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 171.8659 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -33.3614 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -58.7967 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 33.3666 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -171.8683 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 107.7636 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -160.0731 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -5.3079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729006 1.353740 -0.748720 2 1 0 -0.642029 1.690381 -1.764632 3 1 0 -1.116143 2.077342 -0.060882 4 6 0 0.079410 0.337167 -0.294717 5 1 0 0.792460 -0.113564 -0.959075 6 1 0 0.321127 0.270168 0.746292 7 6 0 -2.198971 -1.139027 0.483865 8 1 0 -2.322288 -1.473159 1.497588 9 6 0 -3.018127 -0.108644 0.023736 10 1 0 -3.739453 0.309366 0.701559 11 6 0 -1.089174 -1.536400 -0.214140 12 1 0 -0.403946 -2.239192 0.222487 13 1 0 -1.072716 -1.502501 -1.284265 14 6 0 -2.748693 0.551013 -1.146424 15 1 0 -2.299408 0.040135 -1.973306 16 1 0 -3.315847 1.423496 -1.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073764 0.000000 3 H 1.070792 1.810328 0.000000 4 C 1.375891 2.124220 2.124202 0.000000 5 H 2.124168 2.441495 3.041313 1.073765 0.000000 6 H 2.124139 3.041285 2.446048 1.070801 1.810437 7 C 3.145466 3.935144 3.437194 2.824245 3.475962 8 H 3.946619 4.844928 4.060748 3.501112 4.193488 9 C 2.824063 3.475715 2.898834 3.145615 3.935292 10 H 3.500974 4.193249 3.254046 3.946777 4.845081 11 C 2.961150 3.607780 3.617091 2.209600 2.473851 12 H 3.736050 4.409860 4.384061 2.671845 2.710308 13 H 2.926271 3.257413 3.783362 2.385577 2.348143 14 C 2.209452 2.473535 2.484614 2.961301 3.607843 15 H 2.385651 2.348140 3.034419 2.926545 3.257597 16 H 2.671752 2.709977 2.663682 3.736184 4.409881 6 7 8 9 10 6 H 0.000000 7 C 2.899240 0.000000 8 H 3.254423 1.074469 0.000000 9 C 3.437470 1.394427 2.125637 0.000000 10 H 4.061015 2.125634 2.412346 1.074470 0.000000 11 C 2.484968 1.369951 2.110588 2.411625 3.356983 12 H 2.664018 2.121508 2.427494 3.378266 4.224957 13 H 3.034520 2.127639 3.049753 2.727330 3.786534 14 C 3.617325 2.411695 3.357066 1.370043 2.110697 15 H 3.783693 2.727307 3.786514 2.127645 3.049774 16 H 4.384234 3.378329 4.225037 2.121582 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.070787 1.805621 0.000000 14 C 2.824969 3.893199 2.654208 0.000000 15 H 2.654203 3.689121 2.087889 1.070788 0.000000 16 H 3.893199 4.956833 3.689138 1.074292 1.805675 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 1.529568 -0.688067 -0.230349 2 1 0 2.037407 -1.221029 0.551329 3 1 0 1.423672 -1.223164 -1.151789 4 6 0 1.529869 0.687824 -0.230334 5 1 0 2.037904 1.220466 0.551436 6 1 0 1.424297 1.222884 -1.151844 7 6 0 -1.293718 0.697352 -0.290563 8 1 0 -1.829076 1.206391 -1.070790 9 6 0 -1.293837 -0.697076 -0.290620 10 1 0 -1.829322 -1.205955 -1.070866 11 6 0 -0.427814 1.412501 0.493999 12 1 0 -0.356704 2.478427 0.380682 13 1 0 -0.123414 1.043939 1.452169 14 6 0 -0.428042 -1.412468 0.494001 15 1 0 -0.123790 -1.043950 1.452235 16 1 0 -0.357137 -2.478406 0.380625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454864 3.6240965 2.3545449 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67580 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88185 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10663 1.12708 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31992 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39955 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52603 1.57272 1.63115 1.67553 Alpha virt. eigenvalues -- 1.78625 1.88040 1.92911 2.21317 2.29886 Alpha virt. eigenvalues -- 2.77297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343572 0.392404 0.396619 0.439434 -0.049517 -0.046143 2 H 0.392404 0.478608 -0.024581 -0.049506 -0.002416 0.002164 3 H 0.396619 -0.024581 0.461728 -0.046130 0.002164 -0.002516 4 C 0.439434 -0.049506 -0.046130 5.343547 0.392407 0.396621 5 H -0.049517 -0.002416 0.002164 0.392407 0.478599 -0.024569 6 H -0.046143 0.002164 -0.002516 0.396621 -0.024569 0.461719 7 C -0.023498 0.000116 0.000717 -0.028678 0.000491 -0.003432 8 H -0.000030 0.000001 0.000006 0.000679 -0.000006 0.000067 9 C -0.028695 0.000491 -0.003436 -0.023493 0.000116 0.000716 10 H 0.000679 -0.000007 0.000067 -0.000030 0.000001 0.000006 11 C -0.016158 0.001090 0.000841 0.057191 -0.010768 -0.010054 12 H 0.000408 -0.000009 -0.000011 -0.005133 -0.000034 -0.000223 13 H -0.004678 0.000160 0.000012 -0.018153 -0.001610 0.000590 14 C 0.057178 -0.010779 -0.010069 -0.016155 0.001089 0.000841 15 H -0.018154 -0.001612 0.000590 -0.004674 0.000160 0.000012 16 H -0.005137 -0.000034 -0.000223 0.000407 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.023498 -0.000030 -0.028695 0.000679 -0.016158 0.000408 2 H 0.000116 0.000001 0.000491 -0.000007 0.001090 -0.000009 3 H 0.000717 0.000006 -0.003436 0.000067 0.000841 -0.000011 4 C -0.028678 0.000679 -0.023493 -0.000030 0.057191 -0.005133 5 H 0.000491 -0.000006 0.000116 0.000001 -0.010768 -0.000034 6 H -0.003432 0.000067 0.000716 0.000006 -0.010054 -0.000223 7 C 5.237751 0.406091 0.426756 -0.038919 0.464813 -0.046115 8 H 0.406091 0.451175 -0.038915 -0.001634 -0.039003 -0.002547 9 C 0.426756 -0.038915 5.237745 0.406085 -0.101944 0.003349 10 H -0.038919 -0.001634 0.406085 0.451173 0.002420 -0.000044 11 C 0.464813 -0.039003 -0.101944 0.002420 5.307947 0.391039 12 H -0.046115 -0.002547 0.003349 -0.000044 0.391039 0.470329 13 H -0.053646 0.001904 0.000359 0.000042 0.400322 -0.024173 14 C -0.101937 0.002420 0.464808 -0.038993 -0.029683 0.000194 15 H 0.000360 0.000042 -0.053652 0.001903 -0.000046 -0.000035 16 H 0.003348 -0.000044 -0.046108 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004678 0.057178 -0.018154 -0.005137 2 H 0.000160 -0.010779 -0.001612 -0.000034 3 H 0.000012 -0.010069 0.000590 -0.000223 4 C -0.018153 -0.016155 -0.004674 0.000407 5 H -0.001610 0.001089 0.000160 -0.000009 6 H 0.000590 0.000841 0.000012 -0.000011 7 C -0.053646 -0.101937 0.000360 0.003348 8 H 0.001904 0.002420 0.000042 -0.000044 9 C 0.000359 0.464808 -0.053652 -0.046108 10 H 0.000042 -0.038993 0.001903 -0.002546 11 C 0.400322 -0.029683 -0.000046 0.000194 12 H -0.024173 0.000194 -0.000035 -0.000001 13 H 0.464871 -0.000045 0.004264 -0.000035 14 C -0.000045 5.308045 0.400317 0.391031 15 H 0.004264 0.400317 0.464863 -0.024168 16 H -0.000035 0.391031 -0.024168 0.470322 Mulliken charges: 1 1 C -0.438287 2 H 0.213909 3 H 0.224221 4 C -0.438334 5 H 0.213902 6 H 0.224213 7 C -0.244221 8 H 0.219795 9 C -0.244186 10 H 0.219794 11 C -0.418202 12 H 0.213005 13 H 0.229817 14 C -0.418265 15 H 0.229828 16 H 0.213010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000157 4 C -0.000220 7 C -0.024427 9 C -0.024391 11 C 0.024621 14 C 0.024574 Electronic spatial extent (au): = 597.2389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= -0.0003 Z= 0.0644 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8793 ZZ= -37.4486 XY= 0.0008 XZ= 3.1311 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8492 YY= 2.7092 ZZ= 1.1400 XY= 0.0008 XZ= 3.1311 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5928 YYY= -0.0018 ZZZ= 0.4237 XYY= 1.5833 XXY= 0.0014 XXZ= -2.4922 XZZ= 1.1431 YZZ= 0.0001 YYZ= -1.1569 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1678 YYYY= -301.8671 ZZZZ= -99.5459 XXXY= 0.0067 XXXZ= 20.6178 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= 4.3652 ZZZY= -0.0010 XXYY= -119.1892 XXZZ= -80.2012 YYZZ= -69.6681 XXYZ= -0.0016 YYXZ= 5.4935 ZZXY= 0.0018 N-N= 2.275549641181D+02 E-N=-9.934104467661D+02 KE= 2.311842611133D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|JO1213|08-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-0.7290062045,1.3537403858,-0.7487198406|H,-0.64202 93175,1.6903811236,-1.7646320866|H,-1.1161429371,2.0773423807,-0.06088 20415|C,0.0794095774,0.3371670769,-0.2947170758|H,0.7924602108,-0.1135 639063,-0.9590750609|H,0.3211265537,0.2701682297,0.7462919373|C,-2.198 9708025,-1.1390274981,0.4838653144|H,-2.322287534,-1.4731585034,1.4975 880672|C,-3.0181274703,-0.1086435682,0.0237364478|H,-3.7394530909,0.30 93655128,0.7015593651|C,-1.089173847,-1.5364000893,-0.2141404072|H,-0. 4039456959,-2.2391917943,0.2224865897|H,-1.0727161217,-1.5025010519,-1 .2842646027|C,-2.7486934037,0.5510125027,-1.1464244963|H,-2.2994081733 ,0.0401353696,-1.9733063707|H,-3.3158474833,1.4234958196,-1.4132826694 ||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=2.031e-009|R MSF=1.694e-005|Dipole=0.1817222,0.1086308,-0.0805342|Quadrupole=-1.230 7398,-0.5822514,1.8129913,-2.8976561,-0.7111684,-0.6552272|PG=C01 [X(C 6H10)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:58:56 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7290062045,1.3537403858,-0.7487198406 H,0,-0.6420293175,1.6903811236,-1.7646320866 H,0,-1.1161429371,2.0773423807,-0.0608820415 C,0,0.0794095774,0.3371670769,-0.2947170758 H,0,0.7924602108,-0.1135639063,-0.9590750609 H,0,0.3211265537,0.2701682297,0.7462919373 C,0,-2.1989708025,-1.1390274981,0.4838653144 H,0,-2.322287534,-1.4731585034,1.4975880672 C,0,-3.0181274703,-0.1086435682,0.0237364478 H,0,-3.7394530909,0.3093655128,0.7015593651 C,0,-1.089173847,-1.5364000893,-0.2141404072 H,0,-0.4039456959,-2.2391917943,0.2224865897 H,0,-1.0727161217,-1.5025010519,-1.2842646027 C,0,-2.7486934037,0.5510125027,-1.1464244963 H,0,-2.2994081733,0.0401353696,-1.9733063707 H,0,-3.3158474833,1.4234958196,-1.4132826694 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3759 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2095 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0738 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.2096 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.37 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.37 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7514 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.0111 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9836 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 91.7565 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.1507 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.7464 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9769 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.1339 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.172 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 91.0219 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 91.7695 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.2739 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 118.9128 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.4734 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.2735 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 121.4726 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.9153 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 101.5992 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 103.4261 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 85.9047 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 119.9597 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 120.8281 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.6509 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 101.5932 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 85.9167 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 103.4288 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 120.8207 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.9587 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.656 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0046 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.526 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.7142 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -153.5367 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.0061 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 103.7537 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.7051 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -103.7644 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -0.0045 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) 172.6618 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 52.0174 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -62.3724 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -72.1251 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 167.2305 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 52.8407 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 50.5536 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -70.0908 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 175.5194 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -50.5475 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -175.5159 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 70.1024 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) -172.6508 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 62.3808 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -52.0009 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) 72.1251 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) -52.8432 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -167.225 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -0.0027 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 166.6409 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -166.6399 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0038 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -107.7611 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) 5.3118 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 160.0845 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 58.793 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 171.8659 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -33.3614 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -58.7967 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 33.3666 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -171.8683 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 107.7636 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -160.0731 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -5.3079 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 -0.729006 1.353740 -0.748720 2 1 0 -0.642029 1.690381 -1.764632 3 1 0 -1.116143 2.077342 -0.060882 4 6 0 0.079410 0.337167 -0.294717 5 1 0 0.792460 -0.113564 -0.959075 6 1 0 0.321127 0.270168 0.746292 7 6 0 -2.198971 -1.139027 0.483865 8 1 0 -2.322288 -1.473159 1.497588 9 6 0 -3.018127 -0.108644 0.023736 10 1 0 -3.739453 0.309366 0.701559 11 6 0 -1.089174 -1.536400 -0.214140 12 1 0 -0.403946 -2.239192 0.222487 13 1 0 -1.072716 -1.502501 -1.284265 14 6 0 -2.748693 0.551013 -1.146424 15 1 0 -2.299408 0.040135 -1.973306 16 1 0 -3.315847 1.423496 -1.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073764 0.000000 3 H 1.070792 1.810328 0.000000 4 C 1.375891 2.124220 2.124202 0.000000 5 H 2.124168 2.441495 3.041313 1.073765 0.000000 6 H 2.124139 3.041285 2.446048 1.070801 1.810437 7 C 3.145466 3.935144 3.437194 2.824245 3.475962 8 H 3.946619 4.844928 4.060748 3.501112 4.193488 9 C 2.824063 3.475715 2.898834 3.145615 3.935292 10 H 3.500974 4.193249 3.254046 3.946777 4.845081 11 C 2.961150 3.607780 3.617091 2.209600 2.473851 12 H 3.736050 4.409860 4.384061 2.671845 2.710308 13 H 2.926271 3.257413 3.783362 2.385577 2.348143 14 C 2.209452 2.473535 2.484614 2.961301 3.607843 15 H 2.385651 2.348140 3.034419 2.926545 3.257597 16 H 2.671752 2.709977 2.663682 3.736184 4.409881 6 7 8 9 10 6 H 0.000000 7 C 2.899240 0.000000 8 H 3.254423 1.074469 0.000000 9 C 3.437470 1.394427 2.125637 0.000000 10 H 4.061015 2.125634 2.412346 1.074470 0.000000 11 C 2.484968 1.369951 2.110588 2.411625 3.356983 12 H 2.664018 2.121508 2.427494 3.378266 4.224957 13 H 3.034520 2.127639 3.049753 2.727330 3.786534 14 C 3.617325 2.411695 3.357066 1.370043 2.110697 15 H 3.783693 2.727307 3.786514 2.127645 3.049774 16 H 4.384234 3.378329 4.225037 2.121582 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.070787 1.805621 0.000000 14 C 2.824969 3.893199 2.654208 0.000000 15 H 2.654203 3.689121 2.087889 1.070788 0.000000 16 H 3.893199 4.956833 3.689138 1.074292 1.805675 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 1.529568 -0.688067 -0.230349 2 1 0 2.037407 -1.221029 0.551329 3 1 0 1.423672 -1.223164 -1.151789 4 6 0 1.529869 0.687824 -0.230334 5 1 0 2.037904 1.220466 0.551436 6 1 0 1.424297 1.222884 -1.151844 7 6 0 -1.293718 0.697352 -0.290563 8 1 0 -1.829076 1.206391 -1.070790 9 6 0 -1.293837 -0.697076 -0.290620 10 1 0 -1.829322 -1.205955 -1.070866 11 6 0 -0.427814 1.412501 0.493999 12 1 0 -0.356704 2.478427 0.380682 13 1 0 -0.123414 1.043939 1.452169 14 6 0 -0.428042 -1.412468 0.494001 15 1 0 -0.123790 -1.043950 1.452235 16 1 0 -0.357137 -2.478406 0.380625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454864 3.6240965 2.3545449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5549641181 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_HF_3_21G.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=4724156. 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(RHF) = -231.603208552 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.75D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-10 2.74D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.56D-12 4.69D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.32D-14 5.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 32 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-02 8.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.75D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67580 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88185 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10663 1.12708 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31992 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39955 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52603 1.57272 1.63115 1.67553 Alpha virt. eigenvalues -- 1.78625 1.88040 1.92911 2.21317 2.29886 Alpha virt. eigenvalues -- 2.77297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343572 0.392404 0.396619 0.439434 -0.049517 -0.046143 2 H 0.392404 0.478608 -0.024581 -0.049506 -0.002416 0.002164 3 H 0.396619 -0.024581 0.461728 -0.046130 0.002164 -0.002516 4 C 0.439434 -0.049506 -0.046130 5.343547 0.392407 0.396621 5 H -0.049517 -0.002416 0.002164 0.392407 0.478599 -0.024569 6 H -0.046143 0.002164 -0.002516 0.396621 -0.024569 0.461719 7 C -0.023498 0.000116 0.000717 -0.028678 0.000491 -0.003432 8 H -0.000030 0.000001 0.000006 0.000679 -0.000006 0.000067 9 C -0.028695 0.000491 -0.003436 -0.023493 0.000116 0.000716 10 H 0.000679 -0.000007 0.000067 -0.000030 0.000001 0.000006 11 C -0.016158 0.001090 0.000841 0.057191 -0.010768 -0.010054 12 H 0.000408 -0.000009 -0.000011 -0.005133 -0.000034 -0.000223 13 H -0.004678 0.000160 0.000012 -0.018153 -0.001610 0.000590 14 C 0.057178 -0.010779 -0.010069 -0.016155 0.001089 0.000841 15 H -0.018154 -0.001612 0.000590 -0.004674 0.000160 0.000012 16 H -0.005137 -0.000034 -0.000223 0.000407 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.023498 -0.000030 -0.028695 0.000679 -0.016158 0.000408 2 H 0.000116 0.000001 0.000491 -0.000007 0.001090 -0.000009 3 H 0.000717 0.000006 -0.003436 0.000067 0.000841 -0.000011 4 C -0.028678 0.000679 -0.023493 -0.000030 0.057191 -0.005133 5 H 0.000491 -0.000006 0.000116 0.000001 -0.010768 -0.000034 6 H -0.003432 0.000067 0.000716 0.000006 -0.010054 -0.000223 7 C 5.237751 0.406091 0.426756 -0.038919 0.464813 -0.046115 8 H 0.406091 0.451175 -0.038915 -0.001634 -0.039003 -0.002547 9 C 0.426756 -0.038915 5.237745 0.406085 -0.101944 0.003349 10 H -0.038919 -0.001634 0.406085 0.451173 0.002420 -0.000044 11 C 0.464813 -0.039003 -0.101944 0.002420 5.307947 0.391039 12 H -0.046115 -0.002547 0.003349 -0.000044 0.391039 0.470329 13 H -0.053646 0.001904 0.000359 0.000042 0.400322 -0.024173 14 C -0.101937 0.002420 0.464808 -0.038993 -0.029683 0.000194 15 H 0.000360 0.000042 -0.053652 0.001903 -0.000046 -0.000035 16 H 0.003348 -0.000044 -0.046108 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004678 0.057178 -0.018154 -0.005137 2 H 0.000160 -0.010779 -0.001612 -0.000034 3 H 0.000012 -0.010069 0.000590 -0.000223 4 C -0.018153 -0.016155 -0.004674 0.000407 5 H -0.001610 0.001089 0.000160 -0.000009 6 H 0.000590 0.000841 0.000012 -0.000011 7 C -0.053646 -0.101937 0.000360 0.003348 8 H 0.001904 0.002420 0.000042 -0.000044 9 C 0.000359 0.464808 -0.053652 -0.046108 10 H 0.000042 -0.038993 0.001903 -0.002546 11 C 0.400322 -0.029683 -0.000046 0.000194 12 H -0.024173 0.000194 -0.000035 -0.000001 13 H 0.464871 -0.000045 0.004264 -0.000035 14 C -0.000045 5.308045 0.400317 0.391031 15 H 0.004264 0.400317 0.464863 -0.024168 16 H -0.000035 0.391031 -0.024168 0.470322 Mulliken charges: 1 1 C -0.438287 2 H 0.213909 3 H 0.224221 4 C -0.438334 5 H 0.213902 6 H 0.224213 7 C -0.244221 8 H 0.219795 9 C -0.244186 10 H 0.219794 11 C -0.418202 12 H 0.213005 13 H 0.229817 14 C -0.418265 15 H 0.229828 16 H 0.213010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000157 4 C -0.000220 7 C -0.024427 9 C -0.024391 11 C 0.024621 14 C 0.024574 APT charges: 1 1 C -0.048035 2 H 0.023899 3 H 0.009105 4 C -0.048046 5 H 0.023887 6 H 0.009118 7 C -0.109193 8 H 0.029482 9 C -0.109143 10 H 0.029485 11 C 0.065801 12 H 0.016391 13 H 0.012551 14 C 0.065738 15 H 0.012563 16 H 0.016399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015031 4 C -0.015041 7 C -0.079711 9 C -0.079658 11 C 0.094742 14 C 0.094700 Electronic spatial extent (au): = 597.2389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= -0.0003 Z= 0.0644 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8793 ZZ= -37.4486 XY= 0.0008 XZ= 3.1311 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8492 YY= 2.7092 ZZ= 1.1400 XY= 0.0008 XZ= 3.1311 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5928 YYY= -0.0018 ZZZ= 0.4237 XYY= 1.5833 XXY= 0.0014 XXZ= -2.4922 XZZ= 1.1431 YZZ= 0.0001 YYZ= -1.1569 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1678 YYYY= -301.8671 ZZZZ= -99.5459 XXXY= 0.0067 XXXZ= 20.6178 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= 4.3652 ZZZY= -0.0010 XXYY= -119.1892 XXZZ= -80.2012 YYZZ= -69.6681 XXYZ= -0.0016 YYXZ= 5.4935 ZZXY= 0.0018 N-N= 2.275549641181D+02 E-N=-9.934104465442D+02 KE= 2.311842610412D+02 Exact polarizability: 65.867 0.003 73.836 7.843 -0.001 45.331 Approx polarizability: 63.463 0.004 72.911 9.112 -0.001 42.211 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 --- -818.4369 -2.9862 -2.3905 -0.0008 -0.0007 -0.0006 Low frequencies --- 1.7899 166.5425 284.3779 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8818345 2.3430553 1.2184862 Diagonal vibrational hyperpolarizability: 62.9364931 0.0013706 4.2562572 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 -- -818.4369 166.5425 284.3779 Red. masses -- 7.0069 2.0104 4.4039 Frc consts -- 2.7653 0.0329 0.2098 IR Inten -- 9.3049 0.6929 1.1441 Raman Activ -- 185.8656 0.1519 5.9183 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.14 -0.11 0.07 0.02 0.17 0.06 0.19 -0.07 2 1 -0.20 -0.04 0.09 0.04 0.27 0.36 0.03 0.13 -0.11 3 1 -0.20 -0.02 0.05 0.21 -0.23 0.30 -0.04 0.26 -0.09 4 6 0.32 -0.14 -0.11 -0.07 0.02 -0.17 -0.06 0.19 0.07 5 1 -0.20 0.04 0.09 -0.04 0.27 -0.36 -0.03 0.13 0.11 6 1 -0.20 0.02 0.05 -0.21 -0.23 -0.30 0.04 0.26 0.09 7 6 0.02 0.10 0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 8 1 0.12 0.00 -0.09 0.00 0.09 0.10 0.23 -0.02 -0.11 9 6 0.02 -0.10 0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 10 1 0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 -0.02 0.11 11 6 -0.33 0.09 0.08 0.05 -0.04 0.06 0.24 -0.15 -0.09 12 1 -0.11 0.06 0.02 0.05 -0.03 0.14 0.35 -0.16 -0.11 13 1 0.24 -0.08 -0.18 0.10 -0.12 0.02 0.06 -0.12 -0.02 14 6 -0.33 -0.09 0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 15 1 0.24 0.08 -0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 16 1 -0.11 -0.06 0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 4 5 6 A A A Frequencies -- 324.4214 426.8865 476.4145 Red. masses -- 2.7559 2.5597 2.6362 Frc consts -- 0.1709 0.2748 0.3525 IR Inten -- 0.5650 0.2496 2.9927 Raman Activ -- 10.2405 8.2726 7.0857 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 -0.08 0.00 0.01 0.22 -0.08 -0.06 2 1 0.00 0.00 0.15 -0.05 0.01 -0.01 0.29 -0.01 -0.05 3 1 0.26 0.00 0.05 -0.09 0.01 0.01 0.33 -0.07 -0.09 4 6 0.11 0.00 0.07 -0.08 0.00 0.01 -0.22 -0.08 0.06 5 1 0.00 0.00 0.15 -0.05 -0.01 -0.01 -0.29 -0.01 0.05 6 1 0.26 0.00 0.05 -0.09 -0.01 0.01 -0.33 -0.07 0.09 7 6 -0.16 0.00 0.09 0.10 0.00 0.06 0.05 0.05 -0.07 8 1 -0.37 -0.03 0.22 0.16 -0.12 -0.07 0.21 0.02 -0.21 9 6 -0.16 0.00 0.09 0.10 0.00 0.06 -0.05 0.05 0.07 10 1 -0.37 0.03 0.22 0.16 0.12 -0.07 -0.21 0.02 0.21 11 6 0.04 0.04 -0.16 -0.01 0.22 -0.03 -0.04 0.03 0.03 12 1 0.03 0.03 -0.28 -0.04 0.20 -0.33 0.14 0.01 -0.05 13 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.30 0.05 0.13 14 6 0.04 -0.04 -0.16 -0.01 -0.22 -0.03 0.04 0.03 -0.03 15 1 0.14 -0.14 -0.15 0.00 -0.47 0.06 0.30 0.05 -0.13 16 1 0.03 -0.03 -0.28 -0.04 -0.20 -0.33 -0.14 0.01 0.05 7 8 9 A A A Frequencies -- 567.4553 668.8478 730.7140 Red. masses -- 2.6458 2.0083 1.1031 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5518 0.2285 4.0964 Raman Activ -- 6.5089 1.1967 15.1414 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 2 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.09 -0.27 3 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 4 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 5 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 6 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 7 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 8 1 -0.37 0.05 0.34 0.24 -0.02 0.07 -0.04 0.00 -0.01 9 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 10 1 0.37 0.05 -0.34 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 11 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 12 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 13 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 14 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 15 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 16 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 789.5564 867.8460 896.4164 Red. masses -- 1.2068 1.2975 1.4425 Frc consts -- 0.4432 0.5758 0.6830 IR Inten -- 45.8219 0.7202 1.1298 Raman Activ -- 9.6604 107.6548 4.5547 Depolar (P) -- 0.6669 0.2147 0.7500 Depolar (U) -- 0.8002 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 2 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 0.11 -0.02 -0.05 3 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 5 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.05 6 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 7 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 8 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 -0.09 0.01 0.12 9 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 10 1 0.37 0.04 -0.29 0.04 0.04 -0.07 0.09 0.01 -0.12 11 6 0.01 -0.05 0.00 -0.02 0.02 0.05 0.02 0.04 -0.02 12 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 13 1 -0.14 0.09 0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 14 6 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 15 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 16 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 13 14 15 A A A Frequencies -- 966.5713 1045.2825 1090.3363 Red. masses -- 1.0262 1.7380 1.2143 Frc consts -- 0.5649 1.1188 0.8506 IR Inten -- 0.4589 16.8517 18.8081 Raman Activ -- 7.3596 11.3084 6.4976 Depolar (P) -- 0.6254 0.0495 0.1018 Depolar (U) -- 0.7695 0.0944 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.02 2 1 -0.18 -0.43 -0.15 0.10 0.01 -0.05 -0.07 -0.03 0.02 3 1 0.09 0.42 -0.25 0.10 0.04 -0.04 0.00 0.00 -0.01 4 6 0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 5 1 -0.18 0.43 -0.15 0.10 -0.01 -0.05 -0.07 0.03 0.02 6 1 0.09 -0.42 -0.25 0.10 -0.04 -0.04 0.00 0.00 -0.01 7 6 0.00 -0.01 0.00 -0.07 0.10 -0.01 0.02 0.03 -0.06 8 1 0.02 -0.01 -0.01 0.07 0.01 -0.18 -0.35 0.14 0.26 9 6 0.00 0.01 0.00 -0.07 -0.10 -0.01 0.02 -0.03 -0.06 10 1 0.02 0.01 -0.01 0.07 -0.01 -0.18 -0.35 -0.14 0.26 11 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 0.06 12 1 -0.06 0.01 0.02 0.33 0.15 0.42 0.39 -0.03 -0.18 13 1 -0.04 0.01 0.02 -0.10 -0.27 -0.10 -0.23 0.10 0.17 14 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 0.06 15 1 -0.04 -0.01 0.02 -0.10 0.27 -0.10 -0.23 -0.10 0.17 16 1 -0.06 -0.01 0.02 0.33 -0.15 0.42 0.38 0.03 -0.18 16 17 18 A A A Frequencies -- 1097.9749 1115.9692 1145.9427 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9290 IR Inten -- 15.9831 0.6183 12.5521 Raman Activ -- 1.8861 0.4118 0.8698 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.04 0.00 0.05 0.02 0.01 0.02 2 1 -0.44 -0.08 0.21 0.28 -0.07 -0.16 0.08 -0.02 -0.04 3 1 -0.12 -0.11 0.06 -0.54 0.00 0.12 -0.25 -0.01 0.07 4 6 -0.05 0.01 0.04 -0.04 0.00 -0.05 -0.02 0.01 -0.02 5 1 0.44 -0.08 -0.21 -0.28 -0.07 0.16 -0.08 -0.02 0.04 6 1 0.13 -0.11 -0.06 0.54 0.00 -0.12 0.25 -0.01 -0.07 7 6 -0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 8 1 -0.03 -0.04 -0.02 0.20 -0.02 -0.14 -0.43 0.09 0.34 9 6 0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 10 1 0.03 -0.04 0.02 -0.20 -0.02 0.14 0.43 0.09 -0.34 11 6 0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.02 12 1 -0.27 0.04 0.16 -0.09 0.02 0.08 0.12 -0.04 -0.14 13 1 -0.30 0.07 0.14 -0.06 0.00 0.02 -0.20 0.09 0.13 14 6 -0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.02 15 1 0.30 0.07 -0.13 0.06 0.00 -0.02 0.20 0.09 -0.13 16 1 0.27 0.04 -0.16 0.09 0.02 -0.08 -0.12 -0.04 0.14 19 20 21 A A A Frequencies -- 1176.3156 1176.5832 1213.3657 Red. masses -- 1.3114 1.1831 1.4727 Frc consts -- 1.0692 0.9650 1.2774 IR Inten -- 0.5280 59.3289 1.0156 Raman Activ -- 0.7633 1.2887 12.8764 Depolar (P) -- 0.7473 0.5378 0.1319 Depolar (U) -- 0.8554 0.6994 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.03 0.05 -0.01 -0.03 0.02 -0.01 -0.01 2 1 0.30 0.10 -0.12 -0.30 -0.11 0.12 -0.14 -0.06 0.06 3 1 0.23 0.06 -0.06 -0.33 -0.14 0.10 -0.12 -0.06 0.05 4 6 0.08 -0.02 -0.03 0.04 0.01 -0.02 0.02 0.01 -0.01 5 1 -0.34 0.11 0.14 -0.25 0.10 0.10 -0.14 0.06 0.06 6 1 -0.28 0.09 0.08 -0.29 0.13 0.09 -0.12 0.06 0.04 7 6 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.07 0.08 -0.05 8 1 -0.03 0.02 0.04 -0.05 -0.14 -0.02 0.17 0.46 0.02 9 6 0.01 0.02 -0.02 0.00 0.01 0.03 -0.07 -0.08 -0.05 10 1 0.02 0.04 -0.04 -0.05 0.14 -0.02 0.17 -0.46 0.02 11 6 0.07 -0.02 -0.04 0.04 0.01 -0.04 0.07 0.01 0.04 12 1 -0.29 0.03 0.12 -0.11 0.04 0.16 -0.28 0.04 -0.01 13 1 -0.43 0.09 0.17 -0.40 -0.03 0.10 0.17 0.26 0.11 14 6 -0.06 -0.02 0.04 0.05 0.00 -0.04 0.07 -0.01 0.04 15 1 0.36 0.09 -0.15 -0.45 0.02 0.12 0.17 -0.26 0.11 16 1 0.27 0.02 -0.09 -0.15 -0.05 0.18 -0.28 -0.04 -0.01 22 23 24 A A A Frequencies -- 1230.9616 1349.8396 1387.0832 Red. masses -- 1.5183 1.8537 1.5026 Frc consts -- 1.3555 1.9900 1.7034 IR Inten -- 0.4110 0.6841 0.0016 Raman Activ -- 5.5540 41.4101 1.6328 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.18 0.00 0.03 0.00 0.10 2 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.09 -0.35 -0.07 3 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.13 4 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 5 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 0.09 -0.34 0.07 6 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.13 7 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 8 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 9 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 10 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 11 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 12 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 13 1 0.21 0.18 0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 14 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 15 1 -0.21 0.18 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 16 1 0.39 -0.13 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.4175 1438.6963 1597.4835 Red. masses -- 1.4783 1.5596 1.2299 Frc consts -- 1.7105 1.9020 1.8492 IR Inten -- 0.0235 0.4903 2.9579 Raman Activ -- 4.8445 5.4993 5.3733 Depolar (P) -- 0.7500 0.3037 0.7500 Depolar (U) -- 0.8571 0.4659 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.08 -0.01 -0.09 0.01 0.00 0.00 0.00 2 1 -0.17 -0.33 -0.03 0.07 -0.15 -0.08 0.01 0.00 -0.01 3 1 0.08 0.30 -0.10 0.09 -0.16 0.02 0.01 -0.01 0.00 4 6 -0.03 0.00 -0.08 -0.01 0.09 0.00 0.00 0.00 0.00 5 1 0.17 -0.33 0.03 0.07 0.15 -0.08 -0.01 0.00 0.01 6 1 -0.08 0.30 0.10 0.09 0.16 0.02 -0.01 -0.01 0.00 7 6 0.04 -0.01 0.07 0.06 0.04 0.07 -0.05 -0.06 -0.06 8 1 0.16 0.27 0.17 0.21 0.44 0.23 0.13 0.37 0.10 9 6 -0.04 -0.01 -0.07 0.06 -0.04 0.07 0.05 -0.06 0.06 10 1 -0.16 0.27 -0.17 0.21 -0.44 0.23 -0.13 0.37 -0.10 11 6 -0.05 0.01 -0.07 -0.06 -0.01 -0.07 -0.01 0.00 -0.02 12 1 0.06 0.00 -0.01 0.02 -0.03 -0.08 0.20 0.04 0.38 13 1 -0.21 -0.21 -0.11 -0.22 -0.21 -0.11 0.10 0.34 0.09 14 6 0.05 0.01 0.07 -0.06 0.01 -0.07 0.01 0.00 0.02 15 1 0.21 -0.21 0.11 -0.22 0.21 -0.10 -0.10 0.34 -0.09 16 1 -0.06 0.00 0.01 0.02 0.03 -0.08 -0.20 0.04 -0.38 28 29 30 A A A Frequencies -- 1633.1364 1634.1816 1690.4496 Red. masses -- 1.1065 1.8245 1.2488 Frc consts -- 1.7388 2.8708 2.1026 IR Inten -- 2.7754 7.5493 3.6973 Raman Activ -- 4.4677 11.7830 12.2653 Depolar (P) -- 0.7500 0.4572 0.5177 Depolar (U) -- 0.8571 0.6275 0.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.02 0.01 0.01 0.02 -0.08 -0.01 2 1 -0.01 0.38 0.30 0.05 -0.15 -0.14 -0.02 0.25 0.25 3 1 -0.19 0.40 -0.24 0.13 -0.15 0.08 -0.17 0.26 -0.18 4 6 -0.01 -0.07 0.00 -0.02 -0.01 0.01 0.02 0.08 -0.01 5 1 0.01 0.39 -0.31 0.05 0.15 -0.14 -0.02 -0.25 0.25 6 1 0.19 0.40 0.24 0.13 0.15 0.07 -0.17 -0.26 -0.18 7 6 0.00 0.00 0.00 0.03 0.18 0.02 -0.01 -0.01 -0.01 8 1 0.00 0.01 0.00 -0.20 -0.31 -0.16 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.03 -0.18 0.01 -0.01 0.01 -0.01 10 1 -0.01 0.01 0.00 -0.20 0.31 -0.16 0.01 -0.02 -0.01 11 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.02 0.04 0.04 12 1 0.01 0.00 0.00 -0.26 -0.06 -0.33 -0.13 0.00 -0.31 13 1 -0.01 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 -0.09 14 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 -0.04 0.04 15 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 -0.09 16 1 -0.01 0.00 0.00 -0.26 0.06 -0.33 -0.13 0.00 -0.31 31 32 33 A A A Frequencies -- 1724.8246 1736.3656 3315.6320 Red. masses -- 1.8408 2.0136 1.0594 Frc consts -- 3.2267 3.5769 6.8621 IR Inten -- 2.7479 2.7268 1.9124 Raman Activ -- 16.6304 9.1921 7.4804 Depolar (P) -- 0.7299 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 2 1 -0.04 -0.22 -0.21 -0.01 0.00 0.01 -0.21 0.22 -0.34 3 1 0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 0.14 0.25 4 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 5 1 -0.04 0.22 -0.21 0.02 0.00 -0.01 0.21 0.22 0.34 6 1 0.11 0.23 0.19 0.01 0.00 0.00 -0.04 0.14 -0.25 7 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 0.01 -0.01 0.02 8 1 0.07 0.12 0.04 -0.10 -0.36 -0.06 -0.15 0.14 -0.21 9 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 -0.01 -0.01 -0.02 10 1 0.08 -0.12 0.04 0.10 -0.36 0.05 0.15 0.14 0.21 11 6 0.05 0.07 0.05 -0.08 -0.09 -0.09 0.01 0.02 0.01 12 1 -0.10 0.05 -0.26 0.16 -0.07 0.35 -0.02 -0.30 0.04 13 1 -0.07 -0.38 -0.09 0.07 0.40 0.05 -0.05 0.07 -0.16 14 6 0.05 -0.07 0.06 0.08 -0.08 0.09 -0.01 0.02 -0.01 15 1 -0.07 0.39 -0.09 -0.07 0.39 -0.04 0.05 0.07 0.16 16 1 -0.10 -0.05 -0.27 -0.16 -0.06 -0.34 0.02 -0.30 -0.04 34 35 36 A A A Frequencies -- 3319.2503 3323.5477 3331.7194 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9502 6.9157 7.0011 IR Inten -- 0.8316 11.0905 32.0859 Raman Activ -- 73.4248 77.0319 8.0592 Depolar (P) -- 0.7500 0.5744 0.7500 Depolar (U) -- 0.8571 0.7296 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.16 -0.17 0.27 -0.07 0.07 -0.11 0.07 -0.07 0.11 3 1 -0.03 -0.11 -0.20 0.01 0.05 0.08 -0.01 -0.05 -0.09 4 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.16 -0.17 -0.27 -0.07 -0.07 -0.11 -0.07 -0.07 -0.11 6 1 0.03 -0.11 0.20 0.01 -0.05 0.08 0.01 -0.05 0.09 7 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.02 8 1 -0.26 0.24 -0.37 0.13 -0.12 0.19 0.18 -0.17 0.26 9 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.02 10 1 0.26 0.24 0.38 0.13 0.12 0.19 -0.18 -0.17 -0.26 11 6 0.00 0.02 0.00 -0.01 -0.04 -0.02 0.01 0.03 0.02 12 1 -0.01 -0.21 0.03 0.04 0.54 -0.07 -0.03 -0.46 0.06 13 1 -0.02 0.02 -0.05 0.10 -0.13 0.29 -0.11 0.13 -0.31 14 6 0.00 0.02 0.00 -0.01 0.04 -0.02 -0.01 0.03 -0.02 15 1 0.02 0.02 0.05 0.10 0.13 0.29 0.11 0.13 0.31 16 1 0.01 -0.21 -0.03 0.04 -0.54 -0.07 0.03 -0.45 -0.06 37 38 39 A A A Frequencies -- 3334.7805 3348.0967 3395.5375 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1997 7.5508 IR Inten -- 12.9212 14.2507 0.4538 Raman Activ -- 127.9838 227.3858 57.8382 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2122 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 2 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 0.16 -0.17 0.25 3 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 4 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 5 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 -0.16 -0.17 -0.25 6 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 7 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 0.02 -0.02 0.02 9 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 10 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 11 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 12 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 -0.01 -0.14 0.01 13 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 0.06 -0.06 0.17 14 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 15 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.17 16 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 40 41 42 A A A Frequencies -- 3408.3212 3408.9649 3425.5116 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6130 7.7084 IR Inten -- 12.8869 4.7801 20.2448 Raman Activ -- 14.1913 80.9089 37.7742 Depolar (P) -- 0.7500 0.7159 0.6933 Depolar (U) -- 0.8571 0.8344 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.06 2 1 -0.07 0.07 -0.11 0.03 -0.04 0.05 0.18 -0.20 0.28 3 1 -0.02 -0.09 -0.16 0.02 0.07 0.12 0.06 0.29 0.48 4 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.01 -0.06 5 1 0.07 0.07 0.10 0.03 0.04 0.05 0.18 0.20 0.28 6 1 0.02 -0.09 0.16 0.02 -0.07 0.12 0.06 -0.29 0.48 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.04 -0.04 0.06 -0.05 0.05 -0.07 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.04 -0.03 -0.06 -0.05 -0.05 -0.08 0.01 0.01 0.01 11 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 0.01 -0.01 12 1 -0.03 -0.36 0.03 0.03 0.37 -0.04 -0.01 -0.08 0.01 13 1 0.17 -0.19 0.50 -0.17 0.19 -0.50 0.04 -0.05 0.12 14 6 0.01 0.04 0.04 0.01 0.05 0.05 0.00 -0.01 -0.01 15 1 -0.16 -0.19 -0.49 -0.17 -0.20 -0.51 0.04 0.05 0.12 16 1 0.03 -0.35 -0.03 0.03 -0.37 -0.04 -0.01 0.08 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.97159 497.98376 766.49258 X 0.99975 0.00003 0.02224 Y -0.00003 1.00000 0.00000 Z -0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17393 0.11300 Rotational constants (GHZ): 4.44549 3.62410 2.35454 1 imaginary frequencies ignored. Zero-point vibrational energy 398737.0 (Joules/Mol) 95.30043 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.62 409.16 466.77 614.19 685.45 (Kelvin) 816.44 962.32 1051.33 1135.99 1248.64 1289.74 1390.68 1503.93 1568.75 1579.74 1605.63 1648.75 1692.45 1692.84 1745.76 1771.08 1942.12 1995.70 2016.32 2069.96 2298.42 2349.72 2351.22 2432.18 2481.63 2498.24 4770.45 4775.65 4781.84 4793.60 4798.00 4817.16 4885.42 4903.81 4904.73 4928.54 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445649 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285761D-56 -56.543998 -130.197366 Total V=0 0.204937D+14 13.311620 30.651137 Vib (Bot) 0.693824D-69 -69.158751 -159.243909 Vib (Bot) 1 0.121141D+01 0.083291 0.191785 Vib (Bot) 2 0.674508D+00 -0.171013 -0.393772 Vib (Bot) 3 0.577900D+00 -0.238147 -0.548354 Vib (Bot) 4 0.409151D+00 -0.388116 -0.893670 Vib (Bot) 5 0.352130D+00 -0.453296 -1.043754 Vib (Bot) 6 0.271902D+00 -0.565588 -1.302315 Vib (V=0) 0.497584D+01 0.696867 1.604595 Vib (V=0) 1 0.181054D+01 0.257808 0.593625 Vib (V=0) 2 0.133962D+01 0.126981 0.292385 Vib (V=0) 3 0.126418D+01 0.101808 0.234423 Vib (V=0) 4 0.114607D+01 0.059211 0.136338 Vib (V=0) 5 0.111155D+01 0.045930 0.105757 Vib (V=0) 6 0.106915D+01 0.029038 0.066863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140915D+06 5.148956 11.855909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013550 0.000013250 -0.000019749 2 1 0.000004647 0.000000773 -0.000000639 3 1 0.000011294 -0.000002540 0.000013170 4 6 -0.000020715 0.000002977 -0.000008393 5 1 0.000003776 -0.000006526 0.000011361 6 1 -0.000003866 -0.000008062 -0.000004031 7 6 -0.000038271 0.000022545 0.000039637 8 1 -0.000006827 -0.000000209 0.000001120 9 6 -0.000010160 0.000012536 -0.000016772 10 1 0.000000856 0.000001767 0.000000465 11 6 0.000070232 -0.000020578 -0.000033241 12 1 0.000001483 -0.000003768 -0.000002735 13 1 -0.000004255 0.000002797 0.000000201 14 6 -0.000003263 -0.000018486 0.000028037 15 1 0.000005473 0.000005828 -0.000002491 16 1 0.000003146 -0.000002303 -0.000005939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070232 RMS 0.000016942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065183 RMS 0.000008749 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 --- -0.07234 0.00229 0.01414 0.01505 0.01851 Eigenvalues --- 0.02140 0.02468 0.02967 0.03365 0.03369 Eigenvalues --- 0.03855 0.03920 0.04372 0.05596 0.06056 Eigenvalues --- 0.06096 0.06480 0.06620 0.06803 0.06937 Eigenvalues --- 0.07563 0.08195 0.09015 0.12009 0.14430 Eigenvalues --- 0.15039 0.17344 0.20694 0.38482 0.39309 Eigenvalues --- 0.39344 0.39535 0.39624 0.39643 0.39764 Eigenvalues --- 0.40462 0.40573 0.40580 0.40860 0.51098 Eigenvalues --- 0.51582 0.55950 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D39 1 -0.57678 -0.57677 -0.17668 0.17665 0.16146 D37 R3 D34 D42 R9 1 -0.16145 0.15220 -0.14439 0.14438 -0.13812 Angle between quadratic step and forces= 64.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009690 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R2 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R3 2.60006 0.00000 0.00000 -0.00002 -0.00002 2.60004 R4 4.17526 0.00000 0.00000 0.00021 0.00021 4.17547 R5 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R6 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R7 4.17554 -0.00001 0.00000 -0.00007 -0.00007 4.17547 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.63509 0.00001 0.00000 0.00004 0.00004 2.63512 R10 2.58883 0.00007 0.00000 0.00011 0.00011 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.58901 -0.00001 0.00000 -0.00006 -0.00006 2.58895 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R15 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R16 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 A1 2.00996 0.00001 0.00000 0.00009 0.00009 2.01004 A2 2.09006 0.00000 0.00000 0.00005 0.00005 2.09010 A3 1.58844 0.00001 0.00000 0.00010 0.00010 1.58854 A4 2.09411 -0.00001 0.00000 -0.00014 -0.00014 2.09397 A5 1.60145 0.00001 0.00000 0.00008 0.00008 1.60154 A6 1.90504 -0.00001 0.00000 -0.00015 -0.00015 1.90489 A7 2.08997 0.00001 0.00000 0.00013 0.00013 2.09010 A8 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A9 1.90475 0.00002 0.00000 0.00014 0.00014 1.90489 A10 2.01013 0.00000 0.00000 -0.00009 -0.00009 2.01004 A11 1.58863 -0.00001 0.00000 -0.00009 -0.00009 1.58854 A12 1.60168 -0.00001 0.00000 -0.00014 -0.00014 1.60154 A13 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A14 2.07542 0.00001 0.00000 0.00005 0.00005 2.07547 A15 2.12011 -0.00001 0.00000 -0.00003 -0.00003 2.12008 A16 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A17 2.12010 0.00000 0.00000 -0.00001 -0.00001 2.12008 A18 2.07546 0.00000 0.00000 0.00001 0.00001 2.07547 A19 1.77324 -0.00001 0.00000 -0.00007 -0.00007 1.77317 A20 1.80513 0.00001 0.00000 0.00005 0.00005 1.80517 A21 1.49932 0.00000 0.00000 0.00003 0.00003 1.49935 A22 2.09369 0.00000 0.00000 0.00004 0.00004 2.09373 A23 2.10885 0.00000 0.00000 -0.00007 -0.00007 2.10878 A24 2.00104 0.00000 0.00000 0.00003 0.00003 2.00107 A25 1.77314 0.00001 0.00000 0.00003 0.00003 1.77317 A26 1.49953 -0.00001 0.00000 -0.00018 -0.00018 1.49935 A27 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A28 2.10872 0.00001 0.00000 0.00006 0.00006 2.10878 A29 2.09368 0.00000 0.00000 0.00006 0.00006 2.09373 A30 2.00112 0.00000 0.00000 -0.00006 -0.00006 2.00107 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 2.67953 0.00000 0.00000 0.00013 0.00013 2.67966 D3 -1.79270 0.00000 0.00000 0.00004 0.00004 -1.79266 D4 -2.67972 0.00000 0.00000 0.00006 0.00006 -2.67966 D5 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D6 1.81084 0.00001 0.00000 0.00001 0.00001 1.81086 D7 1.79254 0.00000 0.00000 0.00012 0.00012 1.79266 D8 -1.81103 0.00000 0.00000 0.00017 0.00017 -1.81086 D9 -0.00008 0.00001 0.00000 0.00008 0.00008 0.00000 D10 3.01352 0.00000 0.00000 0.00004 0.00004 3.01356 D11 0.90787 0.00000 0.00000 0.00002 0.00002 0.90789 D12 -1.08860 0.00000 0.00000 0.00012 0.00012 -1.08848 D13 -1.25882 0.00001 0.00000 0.00014 0.00014 -1.25868 D14 2.91872 0.00000 0.00000 0.00012 0.00012 2.91884 D15 0.92224 0.00001 0.00000 0.00022 0.00022 0.92246 D16 0.88233 0.00000 0.00000 -0.00001 -0.00001 0.88231 D17 -1.22332 0.00000 0.00000 -0.00004 -0.00004 -1.22335 D18 3.06339 0.00000 0.00000 0.00006 0.00006 3.06346 D19 -0.88222 0.00000 0.00000 -0.00009 -0.00009 -0.88231 D20 -3.06333 0.00000 0.00000 -0.00013 -0.00013 -3.06346 D21 1.22352 0.00000 0.00000 -0.00017 -0.00017 1.22335 D22 -3.01333 0.00000 0.00000 -0.00024 -0.00024 -3.01356 D23 1.08875 -0.00001 0.00000 -0.00027 -0.00027 1.08848 D24 -0.90759 -0.00001 0.00000 -0.00031 -0.00031 -0.90789 D25 1.25882 0.00000 0.00000 -0.00014 -0.00014 1.25868 D26 -0.92229 0.00000 0.00000 -0.00017 -0.00017 -0.92246 D27 -2.91863 0.00000 0.00000 -0.00021 -0.00021 -2.91884 D28 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D29 2.90843 0.00000 0.00000 0.00005 0.00005 2.90849 D30 -2.90841 0.00000 0.00000 -0.00007 -0.00007 -2.90849 D31 0.00007 -0.00001 0.00000 -0.00007 -0.00007 0.00000 D32 -1.88079 -0.00001 0.00000 -0.00004 -0.00004 -1.88083 D33 0.09271 0.00000 0.00000 -0.00002 -0.00002 0.09269 D34 2.79400 0.00000 0.00000 -0.00002 -0.00002 2.79398 D35 1.02613 0.00000 0.00000 0.00007 0.00007 1.02620 D36 2.99963 0.00000 0.00000 0.00010 0.00010 2.99972 D37 -0.58227 0.00000 0.00000 0.00009 0.00009 -0.58217 D38 -1.02620 0.00000 0.00000 -0.00001 -0.00001 -1.02620 D39 0.58236 0.00000 0.00000 -0.00018 -0.00018 0.58217 D40 -2.99967 0.00000 0.00000 -0.00005 -0.00005 -2.99972 D41 1.88083 0.00000 0.00000 0.00000 0.00000 1.88083 D42 -2.79380 0.00000 0.00000 -0.00018 -0.00018 -2.79398 D43 -0.09264 0.00000 0.00000 -0.00005 -0.00005 -0.09269 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.752815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2095 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0738 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0708 -DE/DX = 0.0 ! ! R7 R(4,11) 2.2096 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3944 -DE/DX = 0.0 ! ! R10 R(7,11) 1.37 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,14) 1.37 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7514 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.0111 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9836 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.7565 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.1507 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.7464 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9769 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.1339 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.172 -DE/DX = 0.0 ! ! A11 A(5,4,11) 91.0219 -DE/DX = 0.0 ! ! A12 A(6,4,11) 91.7695 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.2739 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.9128 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.4734 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.2735 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.4726 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9153 -DE/DX = 0.0 ! ! A19 A(4,11,7) 101.5992 -DE/DX = 0.0 ! ! A20 A(4,11,12) 103.4261 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.9047 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.9597 -DE/DX = 0.0 ! ! A23 A(7,11,13) 120.8281 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6509 -DE/DX = 0.0 ! ! A25 A(1,14,9) 101.5932 -DE/DX = 0.0 ! ! A26 A(1,14,15) 85.9167 -DE/DX = 0.0 ! ! A27 A(1,14,16) 103.4288 -DE/DX = 0.0 ! ! A28 A(9,14,15) 120.8207 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9587 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.656 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0046 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.526 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.7142 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -153.5367 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0061 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.7537 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.7051 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -103.7644 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0045 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 172.6618 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 52.0174 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.3724 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -72.1251 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.2305 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.8407 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 50.5536 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -70.0908 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.5194 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.5475 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.5159 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 70.1024 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) -172.6508 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 62.3808 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -52.0009 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) 72.1251 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) -52.8432 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -167.225 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -0.0027 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6409 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6399 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) 0.0038 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7611 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) 5.3118 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 160.0845 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 58.793 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 171.8659 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -33.3614 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -58.7967 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 33.3666 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -171.8683 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 107.7636 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -160.0731 -DE/DX = 0.0 ! ! 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387,0.00000806,0.00000403,0.00003827,-0.00002254,-0.00003964,0.0000068 3,0.00000021,-0.00000112,0.00001016,-0.00001254,0.00001677,-0.00000086 ,-0.00000177,-0.00000046,-0.00007023,0.00002058,0.00003324,-0.00000148 ,0.00000377,0.00000274,0.00000425,-0.00000280,-0.00000020,0.00000326,0 .00001849,-0.00002804,-0.00000547,-0.00000583,0.00000249,-0.00000315,0 .00000230,0.00000594|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:59:05 2015.