Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6100. 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 04-Nov-2015 ****************************************** %chk=H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess( HF)2.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 1.51362 -0.76284 0.16509 H 1.67477 0.13414 0.7327 H 2.29449 -1.03824 -0.51838 C 0.42166 -1.48336 0.29938 H 0.26051 -2.38034 -0.26824 H -0.35921 -1.20796 0.98284 C 0.88995 1.32318 -0.48826 H 1.0233 0.57804 -1.24901 H 1.67402 2.04941 -0.39587 C -0.17101 1.35791 0.29618 H -0.23793 2.13378 1.03724 C -1.31624 0.42307 0.27379 H -2.08023 0.62994 1.00122 C -1.47598 -0.6081 -0.53451 H -0.75492 -0.8735 -1.28377 H -2.3463 -1.23233 -0.47447 Add virtual bond connecting atoms C7 and H2 Dist= 3.55D+00. Add virtual bond connecting atoms H8 and C1 Dist= 3.80D+00. Add virtual bond connecting atoms C12 and H6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and H6 Dist= 3.74D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0737 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3151 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.0095 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.8763 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0737 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0737 calculate D2E/DX2 analytically ! ! R8 R(6,12) 2.0196 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9772 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0727 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.3199 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.075 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.4785 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.075 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3199 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0727 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2105 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8947 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 81.4418 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.8947 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 84.2986 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 103.5821 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.0438 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.8947 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.8947 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 116.2105 calculate D2E/DX2 analytically ! ! A11 A(4,6,12) 109.1659 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 90.0054 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 88.241 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 93.8563 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 88.0607 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.1221 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 122.6447 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 121.2333 calculate D2E/DX2 analytically ! ! A19 A(1,8,7) 89.7011 calculate D2E/DX2 analytically ! ! A20 A(7,10,11) 118.6017 calculate D2E/DX2 analytically ! ! A21 A(7,10,12) 126.6541 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 114.7442 calculate D2E/DX2 analytically ! ! A23 A(6,12,10) 97.9472 calculate D2E/DX2 analytically ! ! A24 A(6,12,13) 104.7506 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 114.7442 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 126.6541 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.6017 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 94.6611 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 103.8131 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 122.6447 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 121.2333 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 116.1221 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 89.895 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -90.105 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 10.618 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,5) 91.7175 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,6) -88.2825 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) -18.646 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,7) -136.2843 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,7) 102.2396 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -19.9581 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -136.0251 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 102.7957 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,12) 71.21 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,14) 105.3221 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,12) -108.79 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -74.6779 calculate D2E/DX2 analytically ! ! D20 D(4,6,12,10) -62.1566 calculate D2E/DX2 analytically ! ! D21 D(4,6,12,13) 179.563 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,15) 1.0251 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,16) 119.3811 calculate D2E/DX2 analytically ! ! D24 D(2,7,8,1) 10.4279 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,1) 103.8608 calculate D2E/DX2 analytically ! ! D26 D(10,7,8,1) -76.1392 calculate D2E/DX2 analytically ! ! D27 D(2,7,10,11) 93.3345 calculate D2E/DX2 analytically ! ! D28 D(2,7,10,12) -86.6655 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,12) -180.0 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,6) 69.6709 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,6) -110.3291 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513620 -0.762845 0.165088 2 1 0 1.674774 0.134136 0.732702 3 1 0 2.294494 -1.038240 -0.518376 4 6 0 0.421664 -1.483358 0.299376 5 1 0 0.260510 -2.380339 -0.268237 6 1 0 -0.359210 -1.207963 0.982841 7 6 0 0.889953 1.323175 -0.488258 8 1 0 1.023301 0.578035 -1.249009 9 1 0 1.674023 2.049406 -0.395873 10 6 0 -0.171011 1.357905 0.296183 11 1 0 -0.237932 2.133784 1.037241 12 6 0 -1.316241 0.423070 0.273794 13 1 0 -2.080232 0.629940 1.001224 14 6 0 -1.475983 -0.608105 -0.534512 15 1 0 -0.754922 -0.873503 -1.283773 16 1 0 -2.346301 -1.232328 -0.474470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091493 2.091493 0.000000 5 H 2.091493 3.053621 2.449671 1.073653 0.000000 6 H 2.091493 2.449671 3.053621 1.073653 1.823106 7 C 2.273170 1.876300 2.747713 2.952337 3.763060 8 H 2.009488 2.132755 2.182224 2.647415 3.208697 9 H 2.872135 2.223048 3.151754 3.812112 4.651554 10 C 2.711595 2.257229 3.533233 2.902422 3.805161 11 H 3.495575 2.783843 4.346822 3.750097 4.725465 12 C 3.070232 3.039778 3.974968 2.579813 3.261755 13 H 3.943951 3.797104 4.922422 3.349344 4.019003 14 C 3.074265 3.476207 3.794967 2.250000 2.495420 15 H 2.694017 3.314352 3.148318 2.064616 2.081578 16 H 3.940614 4.415147 4.645059 2.885045 2.855858 6 7 8 9 10 6 H 0.000000 7 C 3.182954 0.000000 8 H 3.175260 1.073200 0.000000 9 H 4.079870 1.072713 1.821048 0.000000 10 C 2.662817 1.319923 2.102902 2.088364 0.000000 11 H 3.344389 2.063094 3.039408 2.390922 1.075003 12 C 2.019635 2.501639 2.795782 3.469164 1.478502 13 H 2.517964 3.394279 3.833818 4.249846 2.161514 14 C 1.977212 3.054444 2.857246 4.123605 2.501639 15 H 2.325078 2.857246 2.295702 3.902761 2.795782 16 H 2.464321 4.123605 3.902761 5.190275 3.469164 11 12 13 14 15 11 H 0.000000 12 C 2.161514 0.000000 13 H 2.378426 1.075003 0.000000 14 C 3.394279 1.319923 2.063094 0.000000 15 H 3.833818 2.102902 3.039408 1.073200 0.000000 16 H 4.249846 2.088364 2.390922 1.072713 1.821048 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 1.419432 0.913602 -0.205291 2 1 0 1.664305 0.026838 -0.758841 3 1 0 2.175672 1.279112 0.463464 4 6 0 0.258987 1.517815 -0.338833 5 1 0 0.014114 2.404579 0.214717 6 1 0 -0.497253 1.152305 -1.007588 7 6 0 1.016370 -1.211891 0.492652 8 1 0 1.081833 -0.442857 1.238346 9 1 0 1.868712 -1.857085 0.403483 10 6 0 -0.043864 -1.368119 -0.277864 11 1 0 -0.039934 -2.160667 -1.004146 12 6 0 -1.277288 -0.553114 -0.257911 13 1 0 -2.024111 -0.849590 -0.972047 14 6 0 -1.531768 0.471833 0.533874 15 1 0 -0.833332 0.822619 1.269328 16 1 0 -2.461221 1.003988 0.473529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2291071 3.9710491 2.3792360 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 230.8896755398 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= 5.91D-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=4724391. 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) = -231.539082897 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.9991 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=4700654. 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= 4.54D-02 4.78D-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= 1.69D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 4.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 3.56D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 300 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 -- -11.17249 -11.16613 -11.16555 -11.16243 -11.14289 Alpha occ. eigenvalues -- -11.14150 -1.11248 -1.02257 -1.01690 -0.84433 Alpha occ. eigenvalues -- -0.79707 -0.72116 -0.68116 -0.65214 -0.62005 Alpha occ. eigenvalues -- -0.59360 -0.58068 -0.52393 -0.49554 -0.49274 Alpha occ. eigenvalues -- -0.44194 -0.32002 -0.30195 Alpha virt. eigenvalues -- 0.12661 0.19876 0.27002 0.27967 0.30256 Alpha virt. eigenvalues -- 0.32177 0.32808 0.34585 0.34913 0.38593 Alpha virt. eigenvalues -- 0.40091 0.40450 0.45981 0.51217 0.56098 Alpha virt. eigenvalues -- 0.58174 0.68420 0.80309 0.90003 0.91838 Alpha virt. eigenvalues -- 0.95676 0.99070 1.04232 1.04604 1.05283 Alpha virt. eigenvalues -- 1.08600 1.10562 1.15635 1.18209 1.19157 Alpha virt. eigenvalues -- 1.21861 1.30535 1.31898 1.33897 1.34205 Alpha virt. eigenvalues -- 1.37927 1.38350 1.39910 1.42389 1.43825 Alpha virt. eigenvalues -- 1.49015 1.55426 1.66425 1.69114 1.73870 Alpha virt. eigenvalues -- 1.79689 1.84407 1.91855 2.09235 2.27868 Alpha virt. eigenvalues -- 2.37463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446837 0.419115 0.392686 0.518530 -0.050224 -0.052096 2 H 0.419115 0.457041 -0.022941 -0.050624 0.002127 -0.002102 3 H 0.392686 -0.022941 0.480027 -0.051405 -0.002249 0.002368 4 C 0.518530 -0.050624 -0.051405 5.458641 0.394517 0.424229 5 H -0.050224 0.002127 -0.002249 0.394517 0.471722 -0.022068 6 H -0.052096 -0.002102 0.002368 0.424229 -0.022068 0.456221 7 C -0.087251 -0.030458 -0.000025 -0.017158 0.000351 0.002076 8 H -0.028223 -0.008184 -0.000271 -0.007130 -0.000031 0.000302 9 H -0.000157 -0.000814 0.000015 0.000570 -0.000004 -0.000021 10 C -0.056159 -0.022788 0.001635 -0.016677 0.000101 -0.000181 11 H 0.000282 0.000020 -0.000008 0.000009 -0.000001 0.000016 12 C -0.003237 0.001232 -0.000147 -0.063858 0.001497 -0.038067 13 H 0.000067 -0.000015 0.000000 0.000768 -0.000026 0.000403 14 C -0.016539 0.001176 -0.000036 -0.114046 -0.001320 -0.036979 15 H -0.005524 0.000013 0.000091 -0.020057 -0.003309 -0.001436 16 H 0.000311 -0.000009 -0.000001 0.000617 -0.000047 0.000246 7 8 9 10 11 12 1 C -0.087251 -0.028223 -0.000157 -0.056159 0.000282 -0.003237 2 H -0.030458 -0.008184 -0.000814 -0.022788 0.000020 0.001232 3 H -0.000025 -0.000271 0.000015 0.001635 -0.000008 -0.000147 4 C -0.017158 -0.007130 0.000570 -0.016677 0.000009 -0.063858 5 H 0.000351 -0.000031 -0.000004 0.000101 -0.000001 0.001497 6 H 0.002076 0.000302 -0.000021 -0.000181 0.000016 -0.038067 7 C 5.385911 0.411803 0.394132 0.520985 -0.044410 -0.086109 8 H 0.411803 0.442543 -0.019905 -0.049636 0.002008 -0.001086 9 H 0.394132 -0.019905 0.449995 -0.050979 -0.002492 0.002472 10 C 0.520985 -0.049636 -0.050979 5.262567 0.407062 0.364043 11 H -0.044410 0.002008 -0.002492 0.407062 0.449452 -0.036234 12 C -0.086109 -0.001086 0.002472 0.364043 -0.036234 5.302490 13 H 0.001979 0.000056 -0.000039 -0.035958 -0.000821 0.405558 14 C -0.003072 0.001731 -0.000101 -0.085874 0.002018 0.527577 15 H 0.001135 0.002679 -0.000044 -0.000329 0.000058 -0.053970 16 H -0.000094 -0.000048 0.000001 0.002519 -0.000040 -0.051824 13 14 15 16 1 C 0.000067 -0.016539 -0.005524 0.000311 2 H -0.000015 0.001176 0.000013 -0.000009 3 H 0.000000 -0.000036 0.000091 -0.000001 4 C 0.000768 -0.114046 -0.020057 0.000617 5 H -0.000026 -0.001320 -0.003309 -0.000047 6 H 0.000403 -0.036979 -0.001436 0.000246 7 C 0.001979 -0.003072 0.001135 -0.000094 8 H 0.000056 0.001731 0.002679 -0.000048 9 H -0.000039 -0.000101 -0.000044 0.000001 10 C -0.035958 -0.085874 -0.000329 0.002519 11 H -0.000821 0.002018 0.000058 -0.000040 12 C 0.405558 0.527577 -0.053970 -0.051824 13 H 0.445927 -0.044134 0.002036 -0.002536 14 C -0.044134 5.396381 0.411881 0.396155 15 H 0.002036 0.411881 0.442585 -0.020102 16 H -0.002536 0.396155 -0.020102 0.452627 Mulliken charges: 1 1 C -0.478419 2 H 0.257212 3 H 0.200261 4 C -0.456926 5 H 0.208965 6 H 0.267090 7 C -0.449794 8 H 0.253391 9 H 0.227371 10 C -0.240332 11 H 0.223081 12 C -0.270338 13 H 0.226737 14 C -0.434818 15 H 0.244294 16 H 0.222226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020946 4 C 0.019128 7 C 0.030969 10 C -0.017251 12 C -0.043601 14 C 0.031702 APT charges: 1 1 C -0.852736 2 H 0.298022 3 H 0.514492 4 C -0.794239 5 H 0.488456 6 H 0.284026 7 C -0.835872 8 H 0.310644 9 H 0.596007 10 C -0.566718 11 H 0.545290 12 C -0.591818 13 H 0.550693 14 C -0.849080 15 H 0.304273 16 H 0.598560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040222 4 C -0.021757 7 C 0.070779 10 C -0.021428 12 C -0.041125 14 C 0.053753 Electronic spatial extent (au): = 586.3248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0207 Y= -0.0108 Z= 0.2526 Tot= 0.2537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3005 YY= -40.4129 ZZ= -40.1468 XY= -3.9708 XZ= 3.2053 YZ= 4.5516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9862 YY= -1.1261 ZZ= -0.8601 XY= -3.9708 XZ= 3.2053 YZ= 4.5516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0756 YYY= -0.5721 ZZZ= 0.7751 XYY= -0.8146 XXY= -1.0339 XXZ= 0.1977 XZZ= -0.5600 YZZ= -0.7658 YYZ= 0.6054 XYZ= 0.1243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.1177 YYYY= -352.0593 ZZZZ= -99.5635 XXXY= -17.1217 XXXZ= 13.5691 YYYX= -15.1749 YYYZ= 20.6478 ZZZX= 6.5553 ZZZY= 8.8533 XXYY= -115.2944 XXZZ= -78.6990 YYZZ= -76.9898 XXYZ= 8.2266 YYXZ= 5.6625 ZZXY= -2.2300 N-N= 2.308896755398D+02 E-N=-1.000273050825D+03 KE= 2.317539214497D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.137 -10.480 53.326 8.856 12.533 38.404 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 0.032260486 -0.026088866 0.021831810 2 1 0.016329540 -0.032203124 0.011647039 3 1 0.000271758 -0.000088233 -0.003132715 4 6 0.020663435 -0.034270615 0.038096321 5 1 0.002284291 -0.003514361 0.002867778 6 1 0.033955976 -0.027589993 0.010482447 7 6 -0.015361308 0.024617817 -0.026718780 8 1 -0.006991678 0.017917783 -0.008600854 9 1 0.001759443 -0.000242350 0.001538214 10 6 -0.037046605 0.011483186 -0.000897826 11 1 0.000047023 -0.000309770 0.000503934 12 6 -0.010463654 0.044241958 -0.010745525 13 1 0.000063826 -0.000219660 0.000991148 14 6 -0.023691898 0.018632415 -0.031948665 15 1 -0.014547367 0.009864334 -0.007871391 16 1 0.000466731 -0.002230519 0.001957063 ------------------------------------------------------------------- Cartesian Forces: Max 0.044241958 RMS 0.018682185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054035029 RMS 0.012296953 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00030 0.00660 0.00976 0.01541 0.01959 Eigenvalues --- 0.02008 0.02136 0.02277 0.02358 0.02509 Eigenvalues --- 0.02640 0.02796 0.03402 0.03945 0.04346 Eigenvalues --- 0.05455 0.06300 0.07152 0.08576 0.08861 Eigenvalues --- 0.09349 0.09786 0.11523 0.13749 0.14622 Eigenvalues --- 0.15333 0.17163 0.18157 0.28486 0.32710 Eigenvalues --- 0.36097 0.38122 0.39192 0.39292 0.39588 Eigenvalues --- 0.39659 0.39902 0.40075 0.40287 0.63255 Eigenvalues --- 0.66512 0.70670 Eigenvectors required to have negative eigenvalues: A28 D34 D39 A29 A24 1 0.31428 -0.27939 -0.26864 -0.26265 -0.24935 A12 D30 D9 A11 A7 1 -0.24427 0.23031 -0.22497 -0.21134 -0.17678 RFO step: Lambda0=3.728849390D-03 Lambda=-7.13941902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.04285048 RMS(Int)= 0.00159967 Iteration 2 RMS(Cart)= 0.00155556 RMS(Int)= 0.00051620 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00051619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 -0.00651 0.00000 -0.00480 -0.00450 2.02441 R2 2.02891 0.00221 0.00000 0.00047 0.00047 2.02938 R3 2.48522 0.00656 0.00000 0.00879 0.00890 2.49412 R4 3.79738 0.03809 0.00000 0.07656 0.07642 3.87380 R5 3.54569 0.04258 0.00000 0.11822 0.11821 3.66391 R6 2.02891 0.00108 0.00000 0.00044 0.00044 2.02935 R7 2.02891 0.00604 0.00000 -0.01119 -0.01131 2.01760 R8 3.81656 0.04754 0.00000 0.13598 0.13577 3.95232 R9 3.73639 0.05404 0.00000 0.10881 0.10953 3.84592 R10 2.02805 0.00588 0.00000 -0.00261 -0.00270 2.02536 R11 2.02713 0.00125 0.00000 0.00057 0.00057 2.02770 R12 2.49429 0.01834 0.00000 0.00994 0.01001 2.50430 R13 2.03146 0.00012 0.00000 -0.00042 -0.00042 2.03105 R14 2.79396 -0.01593 0.00000 -0.02791 -0.02805 2.76591 R15 2.03146 0.00058 0.00000 -0.00006 -0.00006 2.03140 R16 2.49429 -0.00277 0.00000 0.00548 0.00484 2.49914 R17 2.02805 -0.00672 0.00000 0.00171 0.00171 2.02976 R18 2.02713 0.00103 0.00000 -0.00046 -0.00046 2.02667 A1 2.02826 0.00076 0.00000 -0.00281 -0.00271 2.02555 A2 2.12746 -0.00245 0.00000 0.00621 0.00612 2.13358 A3 1.42143 -0.00648 0.00000 0.04102 0.04104 1.46247 A4 2.12746 0.00169 0.00000 -0.00340 -0.00350 2.12397 A5 1.47129 0.00910 0.00000 -0.01865 -0.01882 1.45247 A6 1.80785 -0.00775 0.00000 -0.01028 -0.01024 1.79761 A7 1.69373 0.01054 0.00000 -0.04179 -0.04155 1.65218 A8 2.12746 0.00283 0.00000 -0.00017 -0.00005 2.12741 A9 2.12746 -0.00625 0.00000 0.00098 0.00049 2.12795 A10 2.02826 0.00342 0.00000 -0.00081 -0.00069 2.02756 A11 1.90530 0.02199 0.00000 -0.04476 -0.04409 1.86122 A12 1.57089 0.02883 0.00000 -0.04792 -0.04781 1.52308 A13 1.54010 -0.01187 0.00000 0.02314 0.02278 1.56288 A14 1.63810 -0.00197 0.00000 -0.02539 -0.02530 1.61280 A15 1.53695 0.01048 0.00000 0.02247 0.02266 1.55961 A16 2.02671 -0.00137 0.00000 -0.00426 -0.00418 2.02253 A17 2.14055 0.00500 0.00000 0.00707 0.00670 2.14726 A18 2.11592 -0.00363 0.00000 -0.00281 -0.00279 2.11313 A19 1.56558 0.00841 0.00000 -0.01899 -0.01900 1.54658 A20 2.06999 0.00090 0.00000 0.00014 -0.00015 2.06984 A21 2.21053 -0.00135 0.00000 -0.02043 -0.02135 2.18918 A22 2.00266 0.00045 0.00000 0.02029 0.01993 2.02260 A23 1.70950 -0.00544 0.00000 0.02689 0.02727 1.73678 A24 1.82824 0.00068 0.00000 -0.08174 -0.08121 1.74703 A25 2.00266 -0.00170 0.00000 0.01555 0.01572 2.01839 A26 2.21053 0.00752 0.00000 -0.02515 -0.02600 2.18453 A27 2.06999 -0.00581 0.00000 0.00960 0.00918 2.07917 A28 1.65215 0.00559 0.00000 0.10140 0.10350 1.75565 A29 1.81188 0.00063 0.00000 -0.09037 -0.09002 1.72186 A30 2.14055 0.00457 0.00000 -0.00866 -0.01006 2.13049 A31 2.11592 -0.00311 0.00000 0.00666 0.00609 2.12201 A32 2.02671 -0.00146 0.00000 0.00200 0.00313 2.02985 D1 1.56896 0.00564 0.00000 -0.00766 -0.00763 1.56133 D2 -1.57263 0.01184 0.00000 -0.02126 -0.02137 -1.59400 D3 0.18532 -0.00113 0.00000 -0.00878 -0.00835 0.17697 D4 3.14159 -0.00356 0.00000 0.02752 0.02768 -3.11391 D5 0.00000 0.00684 0.00000 0.00243 0.00244 0.00244 D6 0.00000 0.00298 0.00000 0.01315 0.01318 0.01318 D7 3.14159 0.01339 0.00000 -0.01194 -0.01206 3.12953 D8 1.60077 0.00952 0.00000 -0.01671 -0.01669 1.58409 D9 -1.54082 0.01992 0.00000 -0.04180 -0.04193 -1.58275 D10 -0.32543 -0.00059 0.00000 0.00235 0.00233 -0.32310 D11 -2.37861 -0.00059 0.00000 0.00895 0.00911 -2.36950 D12 1.78442 -0.00411 0.00000 0.01691 0.01681 1.80123 D13 -0.34833 -0.00018 0.00000 0.00724 0.00699 -0.34134 D14 -2.37409 0.00191 0.00000 0.01008 0.01014 -2.36395 D15 1.79412 0.00493 0.00000 0.01162 0.01196 1.80608 D16 1.24285 -0.00697 0.00000 0.01616 0.01594 1.25879 D17 1.83822 -0.01231 0.00000 -0.01569 -0.01498 1.82323 D18 -1.89874 0.00288 0.00000 -0.00759 -0.00794 -1.90668 D19 -1.30338 -0.00246 0.00000 -0.03943 -0.03886 -1.34224 D20 -1.08484 0.00066 0.00000 -0.00455 -0.00439 -1.08922 D21 3.13397 0.00433 0.00000 -0.00681 -0.00640 3.12756 D22 0.01789 -0.00181 0.00000 -0.05169 -0.04960 -0.03171 D23 2.08359 -0.00140 0.00000 -0.03715 -0.03879 2.04480 D24 0.18200 -0.00259 0.00000 -0.00685 -0.00669 0.17531 D25 1.81271 -0.01060 0.00000 -0.02379 -0.02376 1.78895 D26 -1.32888 -0.00707 0.00000 -0.04798 -0.04812 -1.37700 D27 1.62899 -0.00264 0.00000 -0.03332 -0.03289 1.59611 D28 -1.51260 0.00236 0.00000 0.02978 0.02984 -1.48276 D29 3.14159 -0.01038 0.00000 0.00817 0.00859 -3.13300 D30 0.00000 -0.00537 0.00000 0.07127 0.07133 0.07133 D31 0.00000 -0.00668 0.00000 -0.01723 -0.01700 -0.01700 D32 3.14159 -0.00167 0.00000 0.04587 0.04574 -3.09586 D33 1.21599 -0.00895 0.00000 -0.03208 -0.03250 1.18349 D34 3.14159 -0.01167 0.00000 -0.10622 -0.10600 3.03560 D35 0.00000 -0.01328 0.00000 -0.05564 -0.05502 -0.05502 D36 -1.92561 -0.00411 0.00000 0.02892 0.02872 -1.89688 D37 0.00000 -0.00683 0.00000 -0.04522 -0.04477 -0.04477 D38 -3.14159 -0.00844 0.00000 0.00535 0.00620 -3.13539 D39 0.00000 -0.01190 0.00000 -0.09641 -0.09591 -0.09591 D40 -3.14159 -0.00175 0.00000 -0.05013 -0.05023 3.09137 D41 3.14159 -0.01356 0.00000 -0.04409 -0.04330 3.09829 D42 0.00000 -0.00341 0.00000 0.00219 0.00238 0.00238 Item Value Threshold Converged? Maximum Force 0.054035 0.000450 NO RMS Force 0.012297 0.000300 NO Maximum Displacement 0.223903 0.001800 NO RMS Displacement 0.043077 0.001200 NO Predicted change in Energy=-1.895615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506919 -0.775337 0.185052 2 1 0 1.687380 0.102895 0.771364 3 1 0 2.275836 -1.040601 -0.516133 4 6 0 0.413597 -1.501695 0.322923 5 1 0 0.249915 -2.395004 -0.250168 6 1 0 -0.348145 -1.247401 1.026485 7 6 0 0.869449 1.313899 -0.502850 8 1 0 0.984577 0.572633 -1.268334 9 1 0 1.670411 2.022166 -0.412424 10 6 0 -0.200018 1.387619 0.276262 11 1 0 -0.244476 2.165540 1.016547 12 6 0 -1.319291 0.444484 0.272373 13 1 0 -2.057537 0.595428 1.039035 14 6 0 -1.447529 -0.581938 -0.551631 15 1 0 -0.759787 -0.755019 -1.358324 16 1 0 -2.270795 -1.264896 -0.474238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071270 0.000000 3 H 1.073899 1.819757 0.000000 4 C 1.319832 2.097220 2.093933 0.000000 5 H 2.095900 3.057668 2.451428 1.073884 0.000000 6 H 2.090961 2.455962 3.050855 1.067669 1.817831 7 C 2.290084 1.938856 2.742586 2.969390 3.768771 8 H 2.049925 2.207930 2.199019 2.675996 3.222307 9 H 2.865262 2.255049 3.123754 3.812861 4.642793 10 C 2.756869 2.336217 3.557246 2.954122 3.845491 11 H 3.522431 2.836668 4.356653 3.789827 4.758944 12 C 3.079456 3.066878 3.968899 2.606352 3.286054 13 H 3.913263 3.786639 4.886027 3.319224 3.991123 14 C 3.051043 3.470874 3.751677 2.252685 2.501880 15 H 2.742330 3.355624 3.163203 2.181959 2.221950 16 H 3.865935 4.369156 4.552354 2.810250 2.771522 6 7 8 9 10 6 H 0.000000 7 C 3.222059 0.000000 8 H 3.217898 1.071772 0.000000 9 H 4.103060 1.073014 1.817717 0.000000 10 C 2.743740 1.325220 2.110271 2.091756 0.000000 11 H 3.414530 2.067532 3.044438 2.393597 1.074784 12 C 2.091479 2.479402 2.774528 3.449108 1.463656 13 H 2.513603 3.385389 3.818236 4.247342 2.158649 14 C 2.035175 2.994156 2.786007 4.064762 2.474034 15 H 2.469656 2.768875 2.193983 3.809638 2.752473 16 H 2.439069 4.063514 3.821590 5.132417 3.447783 11 12 13 14 15 11 H 0.000000 12 C 2.161262 0.000000 13 H 2.398530 1.074971 0.000000 14 C 3.384547 1.322487 2.070875 0.000000 15 H 3.799371 2.100244 3.042235 1.074103 0.000000 16 H 4.253975 2.093984 2.407547 1.072469 1.823384 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 1.667775 0.306755 -0.204918 2 1 0 1.576880 -0.584844 -0.791781 3 1 0 2.485455 0.332225 0.490791 4 6 0 0.836800 1.323756 -0.335864 5 1 0 0.948088 2.224822 0.237652 6 1 0 0.029199 1.306652 -1.034007 7 6 0 0.446445 -1.501954 0.488918 8 1 0 0.780504 -0.828730 1.253032 9 1 0 1.001906 -2.415040 0.393558 10 6 0 -0.602337 -1.255567 -0.282807 11 1 0 -0.879535 -1.984712 -1.022178 12 6 0 -1.393134 -0.023977 -0.271984 13 1 0 -2.148195 0.050803 -1.033465 14 6 0 -1.206979 0.993475 0.552096 15 1 0 -0.493362 0.954706 1.353935 16 1 0 -1.792357 1.889186 0.479812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2452210 3.9226831 2.3860715 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 230.5065654833 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= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980123 -0.005615 0.000868 0.198308 Ang= -22.89 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=4724302. 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) = -231.558002936 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.9994 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 0.026570041 -0.023429570 0.018942505 2 1 0.013298332 -0.026307944 0.011047666 3 1 0.000127590 -0.000046759 -0.002382445 4 6 0.018387432 -0.028887289 0.029020943 5 1 0.001579075 -0.002437517 0.001829966 6 1 0.026072708 -0.022843418 0.012144742 7 6 -0.014510118 0.022868048 -0.022158747 8 1 -0.006336358 0.015199580 -0.007661690 9 1 0.001338967 -0.000215596 0.001019053 10 6 -0.024969785 0.008736430 -0.001832358 11 1 -0.000567535 -0.000206077 0.000329121 12 6 -0.010655074 0.036825362 -0.009021993 13 1 -0.000020911 -0.000465724 0.000704592 14 6 -0.018923618 0.016723025 -0.028728721 15 1 -0.011771221 0.006065203 -0.004338786 16 1 0.000380475 -0.001577754 0.001086153 ------------------------------------------------------------------- Cartesian Forces: Max 0.036825362 RMS 0.015451432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044135195 RMS 0.010008085 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00320 0.00664 0.00978 0.01543 0.01958 Eigenvalues --- 0.02012 0.02134 0.02261 0.02357 0.02506 Eigenvalues --- 0.02640 0.02795 0.03409 0.03943 0.04357 Eigenvalues --- 0.05430 0.06325 0.07084 0.08560 0.08864 Eigenvalues --- 0.09349 0.09781 0.11529 0.13722 0.14598 Eigenvalues --- 0.15293 0.17097 0.18077 0.28502 0.32692 Eigenvalues --- 0.36096 0.38125 0.39191 0.39292 0.39587 Eigenvalues --- 0.39658 0.39900 0.40075 0.40286 0.63244 Eigenvalues --- 0.66505 0.70663 Eigenvectors required to have negative eigenvalues: A28 D39 D34 D9 A29 1 0.30310 -0.26479 -0.26370 -0.25662 -0.25275 D30 A12 A11 A24 A7 1 0.22978 -0.22571 -0.22347 -0.22096 -0.19370 RFO step: Lambda0=5.064542382D-03 Lambda=-5.51026419D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.04103214 RMS(Int)= 0.00156598 Iteration 2 RMS(Cart)= 0.00149097 RMS(Int)= 0.00057208 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00057208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02441 -0.00466 0.00000 -0.00364 -0.00326 2.02115 R2 2.02938 0.00166 0.00000 -0.00029 -0.00029 2.02908 R3 2.49412 0.00478 0.00000 0.00899 0.00915 2.50327 R4 3.87380 0.03243 0.00000 0.05288 0.05284 3.92664 R5 3.66391 0.03627 0.00000 0.10664 0.10649 3.77040 R6 2.02935 0.00081 0.00000 0.00005 0.00005 2.02940 R7 2.01760 0.00550 0.00000 -0.01025 -0.01030 2.00730 R8 3.95232 0.03952 0.00000 0.13210 0.13188 4.08420 R9 3.84592 0.04414 0.00000 0.08351 0.08426 3.93019 R10 2.02536 0.00453 0.00000 -0.00359 -0.00381 2.02155 R11 2.02770 0.00094 0.00000 0.00017 0.00017 2.02787 R12 2.50430 0.01318 0.00000 0.00872 0.00872 2.51302 R13 2.03105 0.00010 0.00000 -0.00034 -0.00034 2.03071 R14 2.76591 -0.01052 0.00000 -0.02241 -0.02258 2.74333 R15 2.03140 0.00045 0.00000 -0.00016 -0.00016 2.03124 R16 2.49914 -0.00128 0.00000 0.00615 0.00555 2.50469 R17 2.02976 -0.00526 0.00000 0.00155 0.00155 2.03131 R18 2.02667 0.00079 0.00000 -0.00047 -0.00047 2.02620 A1 2.02555 0.00054 0.00000 -0.00386 -0.00350 2.02204 A2 2.13358 -0.00181 0.00000 0.00872 0.00822 2.14180 A3 1.46247 -0.00567 0.00000 0.06031 0.06035 1.52281 A4 2.12397 0.00133 0.00000 -0.00518 -0.00532 2.11865 A5 1.45247 0.00757 0.00000 -0.03191 -0.03208 1.42039 A6 1.79761 -0.00592 0.00000 -0.00692 -0.00711 1.79050 A7 1.65218 0.00867 0.00000 -0.06109 -0.06066 1.59152 A8 2.12741 0.00235 0.00000 -0.00456 -0.00464 2.12277 A9 2.12795 -0.00506 0.00000 0.00457 0.00382 2.13178 A10 2.02756 0.00288 0.00000 -0.00095 -0.00100 2.02656 A11 1.86122 0.01737 0.00000 -0.06846 -0.06748 1.79373 A12 1.52308 0.02288 0.00000 -0.06338 -0.06354 1.45955 A13 1.56288 -0.01004 0.00000 0.03717 0.03676 1.59964 A14 1.61280 -0.00118 0.00000 -0.02231 -0.02218 1.59062 A15 1.55961 0.00838 0.00000 0.01202 0.01216 1.57178 A16 2.02253 -0.00098 0.00000 -0.00347 -0.00347 2.01907 A17 2.14726 0.00374 0.00000 0.00458 0.00412 2.15138 A18 2.11313 -0.00269 0.00000 -0.00179 -0.00177 2.11137 A19 1.54658 0.00756 0.00000 -0.03151 -0.03177 1.51481 A20 2.06984 0.00045 0.00000 -0.00046 -0.00066 2.06918 A21 2.18918 -0.00065 0.00000 -0.01923 -0.02037 2.16881 A22 2.02260 0.00002 0.00000 0.01649 0.01617 2.03876 A23 1.73678 -0.00442 0.00000 0.03564 0.03572 1.77250 A24 1.74703 0.00077 0.00000 -0.08036 -0.07967 1.66736 A25 2.01839 -0.00148 0.00000 0.01280 0.01308 2.03147 A26 2.18453 0.00592 0.00000 -0.02213 -0.02302 2.16151 A27 2.07917 -0.00438 0.00000 0.00695 0.00621 2.08538 A28 1.75565 0.00335 0.00000 0.10704 0.10893 1.86458 A29 1.72186 0.00098 0.00000 -0.09468 -0.09454 1.62732 A30 2.13049 0.00306 0.00000 -0.00858 -0.01010 2.12039 A31 2.12201 -0.00201 0.00000 0.00466 0.00399 2.12599 A32 2.02985 -0.00133 0.00000 0.00211 0.00333 2.03317 D1 1.56133 0.00448 0.00000 -0.01460 -0.01460 1.54673 D2 -1.59400 0.00953 0.00000 -0.03998 -0.04025 -1.63425 D3 0.17697 -0.00104 0.00000 -0.01052 -0.00990 0.16706 D4 -3.11391 -0.00299 0.00000 0.04194 0.04220 -3.07171 D5 0.00244 0.00555 0.00000 -0.00459 -0.00444 -0.00200 D6 0.01318 0.00234 0.00000 0.01516 0.01518 0.02836 D7 3.12953 0.01087 0.00000 -0.03136 -0.03146 3.09807 D8 1.58409 0.00805 0.00000 -0.02853 -0.02855 1.55554 D9 -1.58275 0.01658 0.00000 -0.07505 -0.07519 -1.65794 D10 -0.32310 -0.00033 0.00000 0.00744 0.00732 -0.31579 D11 -2.36950 -0.00057 0.00000 0.01697 0.01743 -2.35207 D12 1.80123 -0.00343 0.00000 0.02859 0.02862 1.82985 D13 -0.34134 0.00007 0.00000 0.01319 0.01270 -0.32864 D14 -2.36395 0.00149 0.00000 0.01533 0.01531 -2.34864 D15 1.80608 0.00385 0.00000 0.01688 0.01696 1.82304 D16 1.25879 -0.00513 0.00000 0.02055 0.02040 1.27919 D17 1.82323 -0.00932 0.00000 -0.00199 -0.00116 1.82208 D18 -1.90668 0.00294 0.00000 -0.02352 -0.02388 -1.93056 D19 -1.34224 -0.00125 0.00000 -0.04606 -0.04544 -1.38768 D20 -1.08922 0.00054 0.00000 0.00654 0.00651 -1.08271 D21 3.12756 0.00318 0.00000 0.00563 0.00638 3.13394 D22 -0.03171 -0.00051 0.00000 -0.02008 -0.01768 -0.04939 D23 2.04480 -0.00069 0.00000 -0.01636 -0.01827 2.02653 D24 0.17531 -0.00208 0.00000 -0.00830 -0.00817 0.16713 D25 1.78895 -0.00827 0.00000 -0.01510 -0.01513 1.77382 D26 -1.37700 -0.00547 0.00000 -0.04672 -0.04676 -1.42376 D27 1.59611 -0.00147 0.00000 -0.03361 -0.03316 1.56295 D28 -1.48276 0.00234 0.00000 0.02975 0.02987 -1.45289 D29 -3.13300 -0.00808 0.00000 0.01844 0.01870 -3.11430 D30 0.07133 -0.00427 0.00000 0.08180 0.08173 0.15305 D31 -0.01700 -0.00510 0.00000 -0.01478 -0.01457 -0.03156 D32 -3.09586 -0.00130 0.00000 0.04858 0.04846 -3.04740 D33 1.18349 -0.00690 0.00000 -0.03561 -0.03609 1.14740 D34 3.03560 -0.00891 0.00000 -0.10469 -0.10445 2.93114 D35 -0.05502 -0.01016 0.00000 -0.04971 -0.04913 -0.10415 D36 -1.89688 -0.00320 0.00000 0.02673 0.02644 -1.87044 D37 -0.04477 -0.00520 0.00000 -0.04235 -0.04192 -0.08669 D38 -3.13539 -0.00646 0.00000 0.01263 0.01340 -3.12199 D39 -0.09591 -0.00878 0.00000 -0.10011 -0.09958 -0.19548 D40 3.09137 -0.00120 0.00000 -0.05074 -0.05062 3.04075 D41 3.09829 -0.01016 0.00000 -0.04349 -0.04279 3.05551 D42 0.00238 -0.00259 0.00000 0.00589 0.00617 0.00855 Item Value Threshold Converged? Maximum Force 0.044135 0.000450 NO RMS Force 0.010008 0.000300 NO Maximum Displacement 0.185115 0.001800 NO RMS Displacement 0.041327 0.001200 NO Predicted change in Energy=-1.005515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486174 -0.772876 0.205344 2 1 0 1.687479 0.076547 0.823310 3 1 0 2.246087 -1.021041 -0.511507 4 6 0 0.393361 -1.510136 0.335595 5 1 0 0.238478 -2.396049 -0.251308 6 1 0 -0.347427 -1.298290 1.066801 7 6 0 0.858346 1.300138 -0.516921 8 1 0 0.952754 0.567207 -1.290404 9 1 0 1.676482 1.988596 -0.426189 10 6 0 -0.220382 1.413946 0.252395 11 1 0 -0.244862 2.194567 0.990502 12 6 0 -1.316018 0.461722 0.269772 13 1 0 -2.024130 0.562637 1.072124 14 6 0 -1.414130 -0.565972 -0.561474 15 1 0 -0.773419 -0.657060 -1.419761 16 1 0 -2.188286 -1.301165 -0.462340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069544 0.000000 3 H 1.073745 1.816172 0.000000 4 C 1.324673 2.104797 2.095087 0.000000 5 H 2.097610 3.060741 2.447211 1.073911 0.000000 6 H 2.092908 2.467855 3.048646 1.062219 1.812669 7 C 2.283249 1.995209 2.704390 2.973321 3.757205 8 H 2.077889 2.290929 2.191329 2.696692 3.220372 9 H 2.839152 2.284142 3.064252 3.803662 4.617743 10 C 2.774300 2.398857 3.549109 2.988956 3.870443 11 H 3.524014 2.871916 4.336011 3.815895 4.780111 12 C 3.062787 3.078272 3.936696 2.610467 3.294668 13 H 3.854496 3.751564 4.821896 3.268506 3.952808 14 C 3.007089 3.456940 3.688736 2.227825 2.485256 15 H 2.785703 3.409628 3.174086 2.273849 2.326650 16 H 3.771810 4.309587 4.443484 2.710217 2.670673 6 7 8 9 10 6 H 0.000000 7 C 3.273209 0.000000 8 H 3.275205 1.069756 0.000000 9 H 4.138702 1.073104 1.814111 0.000000 10 C 2.834718 1.329832 2.115051 2.094945 0.000000 11 H 3.495196 2.071086 3.047149 2.396039 1.074603 12 C 2.161265 2.459611 2.755467 3.430854 1.451706 13 H 2.504878 3.373076 3.800447 4.239438 2.156430 14 C 2.079766 2.940833 2.723521 4.011982 2.451018 15 H 2.603005 2.703406 2.120196 3.740146 2.718643 16 H 2.393124 4.006461 3.747350 5.075457 3.428603 11 12 13 14 15 11 H 0.000000 12 C 2.160921 0.000000 13 H 2.415709 1.074884 0.000000 14 C 3.375854 1.325425 2.077138 0.000000 15 H 3.771010 2.097763 3.043260 1.074925 0.000000 16 H 4.255325 2.098716 2.419770 1.072220 1.825753 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 1.610275 -0.491624 -0.210936 2 1 0 1.156681 -1.226739 -0.841637 3 1 0 2.318025 -0.862465 0.506349 4 6 0 1.359403 0.803937 -0.326439 5 1 0 1.871848 1.532439 0.273535 6 1 0 0.690956 1.187127 -1.057639 7 6 0 -0.304343 -1.523098 0.484425 8 1 0 0.274947 -1.081392 1.267812 9 1 0 -0.211663 -2.587153 0.380743 10 6 0 -1.142242 -0.831199 -0.282162 11 1 0 -1.706036 -1.356515 -1.031128 12 6 0 -1.243974 0.616937 -0.281754 13 1 0 -1.810382 1.056389 -1.082654 14 6 0 -0.592913 1.402452 0.564317 15 1 0 -0.081527 1.002981 1.421271 16 1 0 -0.620083 2.470898 0.478640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2931530 3.9118373 2.4117501 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 230.7591638507 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970920 -0.004352 0.001538 0.239361 Ang= -27.70 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=4724317. 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) = -231.567935013 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.9996 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 0.023662287 -0.020425795 0.017217195 2 1 0.011020174 -0.022429043 0.010766998 3 1 0.000228752 -0.000131581 -0.001747589 4 6 0.017074890 -0.026100175 0.021380087 5 1 0.001133182 -0.001826034 0.001190861 6 1 0.019758315 -0.019041063 0.014103014 7 6 -0.012740679 0.021708034 -0.019906678 8 1 -0.005588322 0.012979581 -0.007522392 9 1 0.000967287 0.000027559 0.000486638 10 6 -0.018100945 0.006260484 -0.000992456 11 1 -0.001070557 -0.000172795 0.000300125 12 6 -0.010102997 0.032992857 -0.007025310 13 1 -0.000263944 -0.000165114 0.000299699 14 6 -0.015867341 0.014065352 -0.026653435 15 1 -0.009874836 0.002948627 -0.001901419 16 1 -0.000235266 -0.000690895 0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.032992857 RMS 0.013363325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037624005 RMS 0.008549356 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00350 0.00665 0.01024 0.01560 0.01956 Eigenvalues --- 0.02029 0.02129 0.02250 0.02356 0.02502 Eigenvalues --- 0.02639 0.02794 0.03434 0.03940 0.04378 Eigenvalues --- 0.05401 0.06352 0.07054 0.08555 0.08876 Eigenvalues --- 0.09352 0.09771 0.11520 0.13695 0.14550 Eigenvalues --- 0.15206 0.17024 0.18005 0.28486 0.32619 Eigenvalues --- 0.36088 0.38129 0.39189 0.39292 0.39587 Eigenvalues --- 0.39658 0.39897 0.40074 0.40285 0.63251 Eigenvalues --- 0.66489 0.70670 Eigenvectors required to have negative eigenvalues: D9 R8 D39 A3 D30 1 -0.28979 0.26502 -0.24907 0.23053 0.23042 A7 A11 A28 A29 A12 1 -0.23027 -0.22744 0.22089 -0.18585 -0.18395 RFO step: Lambda0=5.145431388D-03 Lambda=-4.46399250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.03258292 RMS(Int)= 0.00104845 Iteration 2 RMS(Cart)= 0.00110713 RMS(Int)= 0.00043328 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00043328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02115 -0.00378 0.00000 -0.00431 -0.00396 2.01719 R2 2.02908 0.00136 0.00000 -0.00049 -0.00049 2.02859 R3 2.50327 0.00478 0.00000 0.00925 0.00945 2.51272 R4 3.92664 0.02846 0.00000 0.06735 0.06758 3.99422 R5 3.77040 0.03173 0.00000 0.12064 0.12043 3.89083 R6 2.02940 0.00069 0.00000 -0.00009 -0.00009 2.02930 R7 2.00730 0.00629 0.00000 -0.00400 -0.00392 2.00338 R8 4.08420 0.03390 0.00000 0.15873 0.15847 4.24267 R9 3.93019 0.03762 0.00000 0.06758 0.06795 3.99814 R10 2.02155 0.00398 0.00000 -0.00429 -0.00459 2.01695 R11 2.02787 0.00080 0.00000 0.00008 0.00008 2.02795 R12 2.51302 0.01137 0.00000 0.00830 0.00819 2.52121 R13 2.03071 0.00011 0.00000 0.00003 0.00003 2.03073 R14 2.74333 -0.00728 0.00000 -0.01773 -0.01793 2.72539 R15 2.03124 0.00038 0.00000 0.00018 0.00018 2.03142 R16 2.50469 0.00111 0.00000 0.00865 0.00848 2.51317 R17 2.03131 -0.00462 0.00000 -0.00074 -0.00074 2.03057 R18 2.02620 0.00064 0.00000 0.00009 0.00009 2.02629 A1 2.02204 0.00035 0.00000 -0.00410 -0.00382 2.01822 A2 2.14180 -0.00147 0.00000 0.00800 0.00721 2.14901 A3 1.52281 -0.00494 0.00000 0.07919 0.07927 1.60208 A4 2.11865 0.00126 0.00000 -0.00538 -0.00569 2.11296 A5 1.42039 0.00667 0.00000 -0.03112 -0.03115 1.38923 A6 1.79050 -0.00481 0.00000 -0.01262 -0.01307 1.77743 A7 1.59152 0.00740 0.00000 -0.07781 -0.07733 1.51419 A8 2.12277 0.00222 0.00000 -0.00968 -0.01009 2.11268 A9 2.13178 -0.00464 0.00000 0.00603 0.00516 2.13694 A10 2.02656 0.00283 0.00000 -0.00008 -0.00049 2.02607 A11 1.79373 0.01457 0.00000 -0.07383 -0.07298 1.72076 A12 1.45955 0.01927 0.00000 -0.05070 -0.05125 1.40830 A13 1.59964 -0.00881 0.00000 0.05579 0.05537 1.65501 A14 1.59062 -0.00055 0.00000 -0.02455 -0.02445 1.56617 A15 1.57178 0.00697 0.00000 0.00240 0.00244 1.57422 A16 2.01907 -0.00071 0.00000 -0.00172 -0.00173 2.01734 A17 2.15138 0.00298 0.00000 0.00150 0.00090 2.15228 A18 2.11137 -0.00216 0.00000 -0.00170 -0.00175 2.10961 A19 1.51481 0.00678 0.00000 -0.04934 -0.04987 1.46494 A20 2.06918 0.00008 0.00000 -0.00226 -0.00232 2.06686 A21 2.16881 0.00030 0.00000 -0.01185 -0.01305 2.15576 A22 2.03876 -0.00066 0.00000 0.00832 0.00821 2.04697 A23 1.77250 -0.00412 0.00000 0.02605 0.02549 1.79799 A24 1.66736 0.00139 0.00000 -0.03951 -0.03902 1.62834 A25 2.03147 -0.00163 0.00000 0.00381 0.00397 2.03544 A26 2.16151 0.00551 0.00000 -0.00661 -0.00749 2.15402 A27 2.08538 -0.00375 0.00000 -0.00126 -0.00144 2.08394 A28 1.86458 0.00133 0.00000 0.07184 0.07241 1.93699 A29 1.62732 0.00227 0.00000 -0.06586 -0.06598 1.56134 A30 2.12039 0.00228 0.00000 -0.00243 -0.00408 2.11631 A31 2.12599 -0.00122 0.00000 -0.00131 -0.00147 2.12452 A32 2.03317 -0.00152 0.00000 -0.00073 -0.00032 2.03285 D1 1.54673 0.00403 0.00000 -0.00932 -0.00935 1.53738 D2 -1.63425 0.00819 0.00000 -0.05197 -0.05228 -1.68653 D3 0.16706 -0.00091 0.00000 -0.01486 -0.01404 0.15302 D4 -3.07171 -0.00239 0.00000 0.06287 0.06300 -3.00872 D5 -0.00200 0.00477 0.00000 -0.00179 -0.00152 -0.00352 D6 0.02836 0.00197 0.00000 0.01795 0.01787 0.04623 D7 3.09807 0.00913 0.00000 -0.04671 -0.04664 3.05143 D8 1.55554 0.00725 0.00000 -0.02766 -0.02774 1.52780 D9 -1.65794 0.01441 0.00000 -0.09232 -0.09225 -1.75019 D10 -0.31579 -0.00018 0.00000 0.01621 0.01610 -0.29968 D11 -2.35207 -0.00063 0.00000 0.03170 0.03227 -2.31979 D12 1.82985 -0.00327 0.00000 0.04194 0.04199 1.87184 D13 -0.32864 0.00020 0.00000 0.02163 0.02104 -0.30760 D14 -2.34864 0.00125 0.00000 0.02237 0.02242 -2.32622 D15 1.82304 0.00325 0.00000 0.02433 0.02432 1.84736 D16 1.27919 -0.00384 0.00000 0.02159 0.02171 1.30091 D17 1.82208 -0.00697 0.00000 0.01281 0.01312 1.83520 D18 -1.93056 0.00295 0.00000 -0.04011 -0.04020 -1.97076 D19 -1.38768 -0.00019 0.00000 -0.04889 -0.04879 -1.43647 D20 -1.08271 0.00042 0.00000 0.02217 0.02193 -1.06078 D21 3.13394 0.00263 0.00000 0.02370 0.02384 -3.12541 D22 -0.04939 0.00088 0.00000 0.03847 0.04037 -0.00902 D23 2.02653 0.00041 0.00000 0.02952 0.02890 2.05542 D24 0.16713 -0.00173 0.00000 -0.01322 -0.01300 0.15413 D25 1.77382 -0.00662 0.00000 -0.01366 -0.01361 1.76021 D26 -1.42376 -0.00441 0.00000 -0.05279 -0.05253 -1.47629 D27 1.56295 -0.00061 0.00000 -0.04148 -0.04120 1.52175 D28 -1.45289 0.00217 0.00000 0.01430 0.01448 -1.43841 D29 -3.11430 -0.00649 0.00000 0.02687 0.02675 -3.08755 D30 0.15305 -0.00372 0.00000 0.08265 0.08243 0.23548 D31 -0.03156 -0.00411 0.00000 -0.01426 -0.01415 -0.04571 D32 -3.04740 -0.00134 0.00000 0.04152 0.04154 -3.00586 D33 1.14740 -0.00544 0.00000 -0.03324 -0.03358 1.11381 D34 2.93114 -0.00662 0.00000 -0.06350 -0.06360 2.86754 D35 -0.10415 -0.00776 0.00000 -0.01886 -0.01880 -0.12295 D36 -1.87044 -0.00276 0.00000 0.02232 0.02218 -1.84826 D37 -0.08669 -0.00394 0.00000 -0.00795 -0.00784 -0.09453 D38 -3.12199 -0.00508 0.00000 0.03669 0.03697 -3.08502 D39 -0.19548 -0.00664 0.00000 -0.09186 -0.09169 -0.28717 D40 3.04075 -0.00058 0.00000 -0.03351 -0.03339 3.00736 D41 3.05551 -0.00797 0.00000 -0.04620 -0.04600 3.00951 D42 0.00855 -0.00190 0.00000 0.01215 0.01231 0.02086 Item Value Threshold Converged? Maximum Force 0.037624 0.000450 NO RMS Force 0.008549 0.000300 NO Maximum Displacement 0.127256 0.001800 NO RMS Displacement 0.032877 0.001200 NO Predicted change in Energy=-7.437401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470827 -0.758655 0.226675 2 1 0 1.686783 0.048777 0.890652 3 1 0 2.231806 -0.981018 -0.497088 4 6 0 0.382187 -1.514834 0.332009 5 1 0 0.255891 -2.391490 -0.275200 6 1 0 -0.343737 -1.364105 1.089781 7 6 0 0.855339 1.285473 -0.530094 8 1 0 0.925732 0.572941 -1.321628 9 1 0 1.690353 1.952261 -0.431159 10 6 0 -0.232292 1.433172 0.228357 11 1 0 -0.236243 2.209681 0.971202 12 6 0 -1.315870 0.481957 0.260566 13 1 0 -2.004299 0.563653 1.082135 14 6 0 -1.398749 -0.561850 -0.559349 15 1 0 -0.808954 -0.614708 -1.455993 16 1 0 -2.148266 -1.318485 -0.434927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067450 0.000000 3 H 1.073484 1.812002 0.000000 4 C 1.329676 2.111618 2.096057 0.000000 5 H 2.096210 3.059668 2.437808 1.073862 0.000000 6 H 2.098610 2.481713 3.049317 1.060143 1.810593 7 C 2.264947 2.058940 2.651930 2.967964 3.734215 8 H 2.113651 2.397525 2.191001 2.718228 3.214272 9 H 2.798215 2.317422 2.983563 3.783447 4.577136 10 C 2.775738 2.457241 3.525105 3.013149 3.888435 11 H 3.504202 2.893791 4.292751 3.829234 4.792336 12 C 3.050565 3.098480 3.911565 2.622151 3.318761 13 H 3.815339 3.731735 4.777504 3.252401 3.960263 14 C 2.981784 3.463507 3.655203 2.207812 2.483175 15 H 2.837163 3.489363 3.209346 2.329377 2.384349 16 H 3.721419 4.281842 4.393493 2.651403 2.637579 6 7 8 9 10 6 H 0.000000 7 C 3.328969 0.000000 8 H 3.343440 1.067326 0.000000 9 H 4.177208 1.073147 1.811106 0.000000 10 C 2.929032 1.334167 2.117421 2.097851 0.000000 11 H 3.577368 2.073548 3.047323 2.396801 1.074617 12 C 2.245124 2.446411 2.745250 3.417258 1.442217 13 H 2.544361 3.361224 3.789887 4.227143 2.150583 14 C 2.115725 2.914510 2.696671 3.984939 2.441560 15 H 2.694251 2.690324 2.106584 3.726413 2.713556 16 H 2.362867 3.976342 3.716611 5.043094 3.417970 11 12 13 14 15 11 H 0.000000 12 C 2.157690 0.000000 13 H 2.418208 1.074981 0.000000 14 C 3.372742 1.329911 2.080365 0.000000 15 H 3.767817 2.099098 3.042939 1.074534 0.000000 16 H 4.252174 2.101948 2.421704 1.072266 1.825277 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 1.489947 -0.754254 -0.220359 2 1 0 0.968167 -1.386880 -0.903717 3 1 0 2.095351 -1.257920 0.509144 4 6 0 1.482699 0.572516 -0.307933 5 1 0 2.113855 1.172501 0.320429 6 1 0 0.956715 1.089253 -1.069659 7 6 0 -0.550296 -1.438880 0.485816 8 1 0 0.056334 -1.096683 1.294572 9 1 0 -0.611981 -2.504103 0.371192 10 6 0 -1.282196 -0.624756 -0.276763 11 1 0 -1.903808 -1.058767 -1.038362 12 6 0 -1.128658 0.809232 -0.286465 13 1 0 -1.575333 1.335950 -1.110258 14 6 0 -0.340242 1.467138 0.558652 15 1 0 0.024511 1.003410 1.456725 16 1 0 -0.151335 2.517255 0.452240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3251885 3.9045607 2.4245610 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 230.8044525160 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996368 -0.001005 0.002303 0.085114 Ang= -9.77 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=4724291. 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) = -231.575378671 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.9998 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 0.021386100 -0.016697223 0.015213240 2 1 0.008893733 -0.018515879 0.010380372 3 1 0.000449124 -0.000348701 -0.001146809 4 6 0.015048544 -0.024272964 0.016056939 5 1 0.000213516 -0.001178126 0.000501819 6 1 0.015593899 -0.015737819 0.014055883 7 6 -0.010526761 0.019605610 -0.018067500 8 1 -0.004882360 0.010581661 -0.007854352 9 1 0.000668383 0.000267741 -0.000035876 10 6 -0.014272420 0.003621179 0.000341309 11 1 -0.001531688 -0.000055979 0.000150070 12 6 -0.009053851 0.029346929 -0.004544528 13 1 -0.000521114 0.000152712 -0.000005939 14 6 -0.013464244 0.012310106 -0.023803906 15 1 -0.007276551 0.000992745 -0.000612010 16 1 -0.000724310 -0.000071991 -0.000628711 ------------------------------------------------------------------- Cartesian Forces: Max 0.029346929 RMS 0.011565295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031707166 RMS 0.007259770 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00151 0.00675 0.01030 0.01556 0.01950 Eigenvalues --- 0.02029 0.02118 0.02229 0.02352 0.02502 Eigenvalues --- 0.02636 0.02793 0.03436 0.03928 0.04373 Eigenvalues --- 0.05384 0.06316 0.07082 0.08510 0.08843 Eigenvalues --- 0.09332 0.09748 0.11447 0.13618 0.14459 Eigenvalues --- 0.15085 0.16962 0.17986 0.28434 0.32426 Eigenvalues --- 0.36024 0.38108 0.39186 0.39291 0.39586 Eigenvalues --- 0.39657 0.39895 0.40073 0.40285 0.63154 Eigenvalues --- 0.66434 0.70630 Eigenvectors required to have negative eigenvalues: D9 R8 A3 A7 D39 1 -0.27259 0.25459 0.25289 -0.25152 -0.24180 D30 A13 D4 A11 A19 1 0.24052 0.21980 0.21901 -0.21268 -0.20715 RFO step: Lambda0=4.582750539D-03 Lambda=-3.54252160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02759768 RMS(Int)= 0.00075978 Iteration 2 RMS(Cart)= 0.00081983 RMS(Int)= 0.00030803 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00030803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01719 -0.00300 0.00000 -0.00359 -0.00339 2.01380 R2 2.02859 0.00116 0.00000 -0.00030 -0.00030 2.02829 R3 2.51272 0.00525 0.00000 0.01093 0.01112 2.52384 R4 3.99422 0.02468 0.00000 0.09538 0.09562 4.08984 R5 3.89083 0.02736 0.00000 0.13024 0.13007 4.02090 R6 2.02930 0.00065 0.00000 -0.00006 -0.00006 2.02925 R7 2.00338 0.00567 0.00000 -0.00117 -0.00109 2.00229 R8 4.24267 0.02880 0.00000 0.16018 0.16006 4.40273 R9 3.99814 0.03171 0.00000 0.08383 0.08402 4.08216 R10 2.01695 0.00369 0.00000 -0.00369 -0.00386 2.01310 R11 2.02795 0.00068 0.00000 0.00006 0.00006 2.02802 R12 2.52121 0.01074 0.00000 0.00935 0.00927 2.53048 R13 2.03073 0.00007 0.00000 0.00011 0.00011 2.03085 R14 2.72539 -0.00608 0.00000 -0.01877 -0.01895 2.70644 R15 2.03142 0.00034 0.00000 0.00009 0.00009 2.03151 R16 2.51317 0.00235 0.00000 0.01061 0.01042 2.52359 R17 2.03057 -0.00353 0.00000 -0.00141 -0.00141 2.02916 R18 2.02629 0.00048 0.00000 0.00030 0.00030 2.02659 A1 2.01822 0.00023 0.00000 -0.00405 -0.00437 2.01385 A2 2.14901 -0.00130 0.00000 0.00343 0.00279 2.15180 A3 1.60208 -0.00408 0.00000 0.07926 0.07931 1.68140 A4 2.11296 0.00131 0.00000 -0.00332 -0.00368 2.10929 A5 1.38923 0.00588 0.00000 -0.01582 -0.01573 1.37350 A6 1.77743 -0.00413 0.00000 -0.01784 -0.01806 1.75936 A7 1.51419 0.00611 0.00000 -0.07734 -0.07703 1.43716 A8 2.11268 0.00229 0.00000 -0.00696 -0.00723 2.10545 A9 2.13694 -0.00393 0.00000 0.00251 0.00176 2.13870 A10 2.02607 0.00231 0.00000 -0.00171 -0.00196 2.02410 A11 1.72076 0.01225 0.00000 -0.05959 -0.05922 1.66154 A12 1.40830 0.01564 0.00000 -0.04299 -0.04336 1.36493 A13 1.65501 -0.00753 0.00000 0.06360 0.06334 1.71835 A14 1.56617 -0.00016 0.00000 -0.03089 -0.03090 1.53527 A15 1.57422 0.00580 0.00000 0.00680 0.00695 1.58117 A16 2.01734 -0.00050 0.00000 -0.00014 0.00007 2.01741 A17 2.15228 0.00231 0.00000 -0.00240 -0.00343 2.14885 A18 2.10961 -0.00167 0.00000 -0.00132 -0.00145 2.10817 A19 1.46494 0.00582 0.00000 -0.05933 -0.05973 1.40521 A20 2.06686 0.00002 0.00000 -0.00134 -0.00126 2.06560 A21 2.15576 0.00088 0.00000 -0.01069 -0.01165 2.14412 A22 2.04697 -0.00115 0.00000 0.00561 0.00568 2.05265 A23 1.79799 -0.00370 0.00000 0.00426 0.00393 1.80192 A24 1.62834 0.00182 0.00000 -0.01215 -0.01199 1.61635 A25 2.03544 -0.00128 0.00000 0.00444 0.00457 2.04001 A26 2.15402 0.00415 0.00000 -0.00695 -0.00756 2.14645 A27 2.08394 -0.00268 0.00000 -0.00163 -0.00160 2.08234 A28 1.93699 -0.00016 0.00000 0.04238 0.04238 1.97937 A29 1.56134 0.00286 0.00000 -0.03063 -0.03059 1.53075 A30 2.11631 0.00204 0.00000 -0.00014 -0.00118 2.11513 A31 2.12452 -0.00113 0.00000 -0.00353 -0.00383 2.12069 A32 2.03285 -0.00147 0.00000 -0.00378 -0.00391 2.02894 D1 1.53738 0.00382 0.00000 0.00863 0.00846 1.54583 D2 -1.68653 0.00735 0.00000 -0.04570 -0.04602 -1.73255 D3 0.15302 -0.00073 0.00000 -0.01227 -0.01161 0.14141 D4 -3.00872 -0.00225 0.00000 0.06902 0.06911 -2.93961 D5 -0.00352 0.00407 0.00000 0.01302 0.01318 0.00966 D6 0.04623 0.00141 0.00000 0.01181 0.01175 0.05798 D7 3.05143 0.00772 0.00000 -0.04418 -0.04418 3.00725 D8 1.52780 0.00612 0.00000 -0.01779 -0.01776 1.51004 D9 -1.75019 0.01243 0.00000 -0.07378 -0.07368 -1.82387 D10 -0.29968 -0.00007 0.00000 0.01308 0.01290 -0.28678 D11 -2.31979 -0.00076 0.00000 0.03131 0.03133 -2.28846 D12 1.87184 -0.00328 0.00000 0.03525 0.03508 1.90692 D13 -0.30760 0.00028 0.00000 0.01619 0.01577 -0.29184 D14 -2.32622 0.00107 0.00000 0.01691 0.01726 -2.30895 D15 1.84736 0.00275 0.00000 0.01829 0.01872 1.86608 D16 1.30091 -0.00302 0.00000 0.02667 0.02657 1.32748 D17 1.83520 -0.00579 0.00000 0.01556 0.01597 1.85117 D18 -1.97076 0.00303 0.00000 -0.02713 -0.02733 -1.99809 D19 -1.43647 0.00026 0.00000 -0.03824 -0.03793 -1.47440 D20 -1.06078 0.00032 0.00000 0.00831 0.00847 -1.05231 D21 -3.12541 0.00182 0.00000 0.00644 0.00649 -3.11892 D22 -0.00902 0.00092 0.00000 0.03756 0.03840 0.02938 D23 2.05542 0.00052 0.00000 0.02855 0.02838 2.08380 D24 0.15413 -0.00137 0.00000 -0.01161 -0.01130 0.14284 D25 1.76021 -0.00523 0.00000 -0.01535 -0.01521 1.74500 D26 -1.47629 -0.00364 0.00000 -0.06169 -0.06137 -1.53767 D27 1.52175 -0.00004 0.00000 -0.04587 -0.04572 1.47603 D28 -1.43841 0.00169 0.00000 -0.00404 -0.00392 -1.44232 D29 -3.08755 -0.00507 0.00000 0.03470 0.03453 -3.05302 D30 0.23548 -0.00334 0.00000 0.07653 0.07633 0.31181 D31 -0.04571 -0.00332 0.00000 -0.01394 -0.01388 -0.05959 D32 -3.00586 -0.00159 0.00000 0.02789 0.02792 -2.97795 D33 1.11381 -0.00419 0.00000 -0.01539 -0.01556 1.09826 D34 2.86754 -0.00452 0.00000 -0.02574 -0.02587 2.84167 D35 -0.12295 -0.00573 0.00000 0.00605 0.00603 -0.11692 D36 -1.84826 -0.00259 0.00000 0.02665 0.02660 -1.82165 D37 -0.09453 -0.00292 0.00000 0.01629 0.01629 -0.07824 D38 -3.08502 -0.00413 0.00000 0.04808 0.04819 -3.03683 D39 -0.28717 -0.00459 0.00000 -0.07591 -0.07589 -0.36306 D40 3.00736 0.00004 0.00000 -0.01604 -0.01605 2.99131 D41 3.00951 -0.00596 0.00000 -0.04376 -0.04374 2.96577 D42 0.02086 -0.00133 0.00000 0.01611 0.01610 0.03696 Item Value Threshold Converged? Maximum Force 0.031707 0.000450 NO RMS Force 0.007260 0.000300 NO Maximum Displacement 0.112350 0.001800 NO RMS Displacement 0.027811 0.001200 NO Predicted change in Energy=-7.559234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468089 -0.745314 0.243045 2 1 0 1.704002 0.016286 0.950105 3 1 0 2.229282 -0.948125 -0.485980 4 6 0 0.382124 -1.517590 0.332409 5 1 0 0.276449 -2.387130 -0.288759 6 1 0 -0.326059 -1.416877 1.114081 7 6 0 0.847925 1.269375 -0.541305 8 1 0 0.886841 0.588195 -1.359420 9 1 0 1.699205 1.913980 -0.433964 10 6 0 -0.244265 1.444916 0.213295 11 1 0 -0.226242 2.211016 0.966752 12 6 0 -1.322855 0.503387 0.249754 13 1 0 -2.006829 0.579475 1.075631 14 6 0 -1.389332 -0.557597 -0.558489 15 1 0 -0.836403 -0.591398 -1.478349 16 1 0 -2.131427 -1.319828 -0.422866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065657 0.000000 3 H 1.073324 1.807857 0.000000 4 C 1.335558 2.116999 2.099058 0.000000 5 H 2.097231 3.057630 2.433760 1.073833 0.000000 6 H 2.104440 2.490380 3.051178 1.059564 1.808968 7 C 2.249173 2.127769 2.613143 2.957621 3.709500 8 H 2.164252 2.515698 2.219307 2.747973 3.220473 9 H 2.753833 2.348810 2.911242 3.754691 4.532644 10 C 2.780314 2.525790 3.511988 3.030345 3.899714 11 H 3.483446 2.922833 4.256782 3.830796 4.792906 12 C 3.057559 3.144777 3.907156 2.645399 3.347067 13 H 3.810947 3.755424 4.766217 3.264530 3.984428 14 C 2.973642 3.489113 3.640348 2.203030 2.488930 15 H 2.880551 3.566557 3.241987 2.370968 2.424503 16 H 3.705404 4.287280 4.376977 2.632013 2.637231 6 7 8 9 10 6 H 0.000000 7 C 3.366673 0.000000 8 H 3.407293 1.065286 0.000000 9 H 4.194370 1.073180 1.809450 0.000000 10 C 3.001326 1.339072 2.118208 2.101437 0.000000 11 H 3.632254 2.077199 3.046896 2.399495 1.074677 12 C 2.329823 2.434090 2.734848 3.404421 1.432187 13 H 2.609959 3.352620 3.781915 4.218349 2.144585 14 C 2.160185 2.888501 2.671197 3.957683 2.432464 15 H 2.768133 2.679084 2.091687 3.714427 2.712722 16 H 2.372968 3.948992 3.691562 5.013120 3.407328 11 12 13 14 15 11 H 0.000000 12 C 2.152357 0.000000 13 H 2.417493 1.075027 0.000000 14 C 3.368137 1.335426 2.084366 0.000000 15 H 3.768864 2.102744 3.043626 1.073786 0.000000 16 H 4.245895 2.104832 2.422472 1.072425 1.822565 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 1.509743 -0.707597 -0.222743 2 1 0 1.067321 -1.345794 -0.952531 3 1 0 2.108803 -1.201782 0.518157 4 6 0 1.471500 0.625463 -0.294903 5 1 0 2.081174 1.226246 0.353536 6 1 0 0.987375 1.139792 -1.084691 7 6 0 -0.493226 -1.440967 0.490743 8 1 0 0.047775 -1.071888 1.330940 9 1 0 -0.489069 -2.507181 0.368734 10 6 0 -1.269727 -0.666184 -0.277288 11 1 0 -1.845934 -1.132819 -1.055213 12 6 0 -1.170344 0.762485 -0.290989 13 1 0 -1.618886 1.273005 -1.123973 14 6 0 -0.390245 1.445069 0.550965 15 1 0 -0.057405 1.012144 1.475524 16 1 0 -0.227360 2.498667 0.434801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3558687 3.8732064 2.4284508 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 230.5914391187 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.000679 0.002752 -0.017293 Ang= 2.01 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=4724279. 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) = -231.583023451 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0001 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 0.018066630 -0.012851426 0.012346833 2 1 0.006796276 -0.014407826 0.009786800 3 1 0.000439597 -0.000514177 -0.000913838 4 6 0.012537085 -0.020996718 0.011340648 5 1 -0.000512900 -0.000577673 -0.000106092 6 1 0.012260567 -0.012706785 0.013246514 7 6 -0.008104188 0.016974092 -0.014931020 8 1 -0.003862448 0.007980877 -0.007857062 9 1 0.000360322 0.000534554 -0.000599010 10 6 -0.010125607 0.002131916 0.001554664 11 1 -0.001788612 0.000167607 -0.000106124 12 6 -0.008014407 0.023937100 -0.003004039 13 1 -0.000649415 0.000305611 -0.000233930 14 6 -0.011786106 0.010126581 -0.019941176 15 1 -0.004686333 -0.000253479 0.000204778 16 1 -0.000930461 0.000149746 -0.000787948 ------------------------------------------------------------------- Cartesian Forces: Max 0.023937100 RMS 0.009519112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025377366 RMS 0.005852562 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00018 0.00674 0.01036 0.01553 0.01934 Eigenvalues --- 0.02023 0.02095 0.02205 0.02347 0.02506 Eigenvalues --- 0.02632 0.02784 0.03430 0.03911 0.04362 Eigenvalues --- 0.05298 0.06271 0.07060 0.08431 0.08801 Eigenvalues --- 0.09285 0.09718 0.11362 0.13519 0.14367 Eigenvalues --- 0.14950 0.16891 0.17941 0.28378 0.32113 Eigenvalues --- 0.35943 0.38077 0.39183 0.39289 0.39584 Eigenvalues --- 0.39654 0.39893 0.40072 0.40284 0.63003 Eigenvalues --- 0.66372 0.70518 Eigenvectors required to have negative eigenvalues: D9 R8 A3 A7 D30 1 0.28055 -0.27814 -0.26841 0.26337 -0.23643 D39 D4 A13 A11 A19 1 0.23247 -0.22419 -0.21274 0.21260 0.20517 RFO step: Lambda0=2.907103073D-03 Lambda=-2.64417992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.02693923 RMS(Int)= 0.00073252 Iteration 2 RMS(Cart)= 0.00076148 RMS(Int)= 0.00027110 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01380 -0.00178 0.00000 -0.00158 -0.00133 2.01247 R2 2.02829 0.00103 0.00000 -0.00004 -0.00004 2.02825 R3 2.52384 0.00527 0.00000 0.01197 0.01206 2.53590 R4 4.08984 0.02030 0.00000 0.09294 0.09317 4.18302 R5 4.02090 0.02246 0.00000 0.13881 0.13869 4.15960 R6 2.02925 0.00058 0.00000 -0.00019 -0.00019 2.02906 R7 2.00229 0.00493 0.00000 0.00106 0.00111 2.00340 R8 4.40273 0.02341 0.00000 0.16574 0.16554 4.56827 R9 4.08216 0.02538 0.00000 0.08943 0.08962 4.17177 R10 2.01310 0.00342 0.00000 -0.00202 -0.00231 2.01079 R11 2.02802 0.00055 0.00000 0.00018 0.00018 2.02820 R12 2.53048 0.00943 0.00000 0.01013 0.01009 2.54057 R13 2.03085 0.00002 0.00000 0.00013 0.00013 2.03097 R14 2.70644 -0.00393 0.00000 -0.01465 -0.01474 2.69170 R15 2.03151 0.00026 0.00000 0.00002 0.00002 2.03153 R16 2.52359 0.00282 0.00000 0.01124 0.01111 2.53470 R17 2.02916 -0.00258 0.00000 -0.00180 -0.00180 2.02736 R18 2.02659 0.00044 0.00000 0.00066 0.00066 2.02725 A1 2.01385 0.00027 0.00000 -0.00195 -0.00210 2.01176 A2 2.15180 -0.00113 0.00000 -0.00266 -0.00376 2.14804 A3 1.68140 -0.00320 0.00000 0.08070 0.08093 1.76232 A4 2.10929 0.00118 0.00000 -0.00260 -0.00295 2.10634 A5 1.37350 0.00463 0.00000 -0.01889 -0.01887 1.35463 A6 1.75936 -0.00298 0.00000 -0.01138 -0.01166 1.74770 A7 1.43716 0.00475 0.00000 -0.07761 -0.07739 1.35977 A8 2.10545 0.00219 0.00000 -0.00348 -0.00358 2.10187 A9 2.13870 -0.00326 0.00000 -0.00358 -0.00422 2.13448 A10 2.02410 0.00186 0.00000 -0.00022 -0.00038 2.02373 A11 1.66154 0.00960 0.00000 -0.05706 -0.05689 1.60465 A12 1.36493 0.01207 0.00000 -0.03987 -0.04022 1.32471 A13 1.71835 -0.00611 0.00000 0.05789 0.05756 1.77591 A14 1.53527 0.00036 0.00000 -0.01481 -0.01476 1.52051 A15 1.58117 0.00437 0.00000 0.00194 0.00212 1.58329 A16 2.01741 -0.00037 0.00000 -0.00155 -0.00176 2.01565 A17 2.14885 0.00161 0.00000 -0.00284 -0.00367 2.14518 A18 2.10817 -0.00110 0.00000 -0.00206 -0.00221 2.10596 A19 1.40521 0.00478 0.00000 -0.05552 -0.05590 1.34931 A20 2.06560 0.00001 0.00000 0.00008 0.00030 2.06590 A21 2.14412 0.00132 0.00000 -0.00566 -0.00640 2.13771 A22 2.05265 -0.00147 0.00000 0.00075 0.00095 2.05360 A23 1.80192 -0.00306 0.00000 -0.00074 -0.00105 1.80087 A24 1.61635 0.00198 0.00000 0.00086 0.00093 1.61729 A25 2.04001 -0.00108 0.00000 0.00361 0.00375 2.04375 A26 2.14645 0.00339 0.00000 -0.00378 -0.00423 2.14223 A27 2.08234 -0.00209 0.00000 -0.00334 -0.00328 2.07906 A28 1.97937 -0.00133 0.00000 0.02318 0.02296 2.00233 A29 1.53075 0.00294 0.00000 -0.01937 -0.01910 1.51165 A30 2.11513 0.00166 0.00000 0.00063 -0.00005 2.11508 A31 2.12069 -0.00089 0.00000 -0.00478 -0.00502 2.11567 A32 2.02894 -0.00126 0.00000 -0.00482 -0.00499 2.02395 D1 1.54583 0.00311 0.00000 0.00574 0.00572 1.55155 D2 -1.73255 0.00582 0.00000 -0.05398 -0.05397 -1.78652 D3 0.14141 -0.00054 0.00000 -0.01061 -0.01001 0.13140 D4 -2.93961 -0.00193 0.00000 0.06540 0.06530 -2.87431 D5 0.00966 0.00330 0.00000 0.01897 0.01896 0.02863 D6 0.05798 0.00084 0.00000 0.00258 0.00255 0.06052 D7 3.00725 0.00608 0.00000 -0.04385 -0.04378 2.96346 D8 1.51004 0.00468 0.00000 -0.02644 -0.02654 1.48350 D9 -1.82387 0.00991 0.00000 -0.07287 -0.07287 -1.89674 D10 -0.28678 0.00003 0.00000 0.01184 0.01165 -0.27513 D11 -2.28846 -0.00093 0.00000 0.02805 0.02825 -2.26021 D12 1.90692 -0.00299 0.00000 0.03133 0.03145 1.93837 D13 -0.29184 0.00033 0.00000 0.01537 0.01500 -0.27684 D14 -2.30895 0.00084 0.00000 0.01729 0.01724 -2.29172 D15 1.86608 0.00210 0.00000 0.01929 0.01936 1.88544 D16 1.32748 -0.00223 0.00000 0.02622 0.02582 1.35330 D17 1.85117 -0.00442 0.00000 0.01652 0.01667 1.86784 D18 -1.99809 0.00284 0.00000 -0.01851 -0.01889 -2.01698 D19 -1.47440 0.00065 0.00000 -0.02821 -0.02803 -1.50243 D20 -1.05231 0.00001 0.00000 0.00622 0.00642 -1.04589 D21 -3.11892 0.00111 0.00000 0.00234 0.00243 -3.11649 D22 0.02938 0.00089 0.00000 0.04436 0.04481 0.07419 D23 2.08380 0.00062 0.00000 0.03420 0.03419 2.11799 D24 0.14284 -0.00102 0.00000 -0.01091 -0.01065 0.13218 D25 1.74500 -0.00363 0.00000 0.00025 0.00029 1.74529 D26 -1.53767 -0.00258 0.00000 -0.05158 -0.05134 -1.58901 D27 1.47603 0.00051 0.00000 -0.02810 -0.02790 1.44813 D28 -1.44232 0.00143 0.00000 -0.00269 -0.00241 -1.44474 D29 -3.05302 -0.00371 0.00000 0.04236 0.04217 -3.01085 D30 0.31181 -0.00279 0.00000 0.06778 0.06766 0.37947 D31 -0.05959 -0.00253 0.00000 -0.01204 -0.01202 -0.07161 D32 -2.97795 -0.00161 0.00000 0.01337 0.01346 -2.96448 D33 1.09826 -0.00310 0.00000 -0.01347 -0.01354 1.08472 D34 2.84167 -0.00285 0.00000 -0.01169 -0.01181 2.82986 D35 -0.11692 -0.00394 0.00000 0.01073 0.01078 -0.10614 D36 -1.82165 -0.00236 0.00000 0.01185 0.01185 -1.80981 D37 -0.07824 -0.00211 0.00000 0.01362 0.01358 -0.06466 D38 -3.03683 -0.00320 0.00000 0.03604 0.03617 -3.00066 D39 -0.36306 -0.00279 0.00000 -0.06121 -0.06130 -0.42436 D40 2.99131 0.00021 0.00000 -0.00949 -0.00966 2.98165 D41 2.96577 -0.00404 0.00000 -0.03895 -0.03897 2.92680 D42 0.03696 -0.00103 0.00000 0.01276 0.01267 0.04962 Item Value Threshold Converged? Maximum Force 0.025377 0.000450 NO RMS Force 0.005853 0.000300 NO Maximum Displacement 0.117157 0.001800 NO RMS Displacement 0.027057 0.001200 NO Predicted change in Energy=-6.396129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466567 -0.732694 0.258602 2 1 0 1.718901 -0.023683 1.012101 3 1 0 2.228992 -0.912293 -0.475175 4 6 0 0.385169 -1.524046 0.330347 5 1 0 0.295220 -2.381329 -0.309865 6 1 0 -0.301972 -1.472561 1.136022 7 6 0 0.845467 1.256151 -0.551312 8 1 0 0.859312 0.607802 -1.394925 9 1 0 1.706364 1.887273 -0.439674 10 6 0 -0.251748 1.453973 0.199971 11 1 0 -0.220668 2.214288 0.958939 12 6 0 -1.329561 0.523589 0.239709 13 1 0 -2.014150 0.602186 1.064854 14 6 0 -1.385829 -0.555755 -0.554616 15 1 0 -0.863130 -0.584186 -1.491072 16 1 0 -2.128426 -1.315944 -0.407968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064955 0.000000 3 H 1.073303 1.806049 0.000000 4 C 1.341941 2.120075 2.103044 0.000000 5 H 2.100763 3.054989 2.434105 1.073730 0.000000 6 H 2.108316 2.489685 3.052153 1.060153 1.809167 7 C 2.235448 2.201163 2.573341 2.952742 3.686777 8 H 2.213558 2.632763 2.243357 2.783190 3.229622 9 H 2.722006 2.399908 2.848152 3.738393 4.497681 10 C 2.781645 2.593545 3.494153 3.048156 3.907511 11 H 3.467266 2.961970 4.222917 3.838920 4.795383 12 C 3.065442 3.192055 3.903347 2.672325 3.373499 13 H 3.814097 3.785521 4.761260 3.288935 4.015520 14 C 2.971328 3.518103 3.633230 2.203901 2.493702 15 H 2.917345 3.639632 3.271226 2.399824 2.442694 16 H 3.702495 4.299821 4.376591 2.628036 2.649289 6 7 8 9 10 6 H 0.000000 7 C 3.407283 0.000000 8 H 3.475943 1.064063 0.000000 9 H 4.219563 1.073277 1.807498 0.000000 10 C 3.072997 1.344410 2.119941 2.105017 0.000000 11 H 3.691995 2.082193 3.047594 2.403437 1.074745 12 C 2.417423 2.427572 2.733182 3.396768 1.424385 13 H 2.690947 3.349190 3.782503 4.213939 2.140006 14 C 2.207608 2.874316 2.664702 3.942493 2.427869 15 H 2.829440 2.681285 2.096875 3.716967 2.717997 16 H 2.396741 3.934495 3.688015 4.996721 3.400581 11 12 13 14 15 11 H 0.000000 12 C 2.146019 0.000000 13 H 2.413850 1.075037 0.000000 14 C 3.364757 1.341306 2.087654 0.000000 15 H 3.774489 2.107208 3.043860 1.072834 0.000000 16 H 4.239165 2.107499 2.421050 1.072774 1.819219 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 1.521920 -0.675043 -0.225690 2 1 0 1.155959 -1.303521 -1.003647 3 1 0 2.108537 -1.169492 0.524896 4 6 0 1.467779 0.664703 -0.280057 5 1 0 2.055287 1.260446 0.392862 6 1 0 1.030987 1.181298 -1.096309 7 6 0 -0.450131 -1.442283 0.495132 8 1 0 0.030956 -1.060962 1.364258 9 1 0 -0.401191 -2.507089 0.369766 10 6 0 -1.259141 -0.697340 -0.278174 11 1 0 -1.802962 -1.184854 -1.066632 12 6 0 -1.203805 0.725872 -0.294921 13 1 0 -1.659390 1.223845 -1.131682 14 6 0 -0.428100 1.431576 0.541360 15 1 0 -0.117102 1.027184 1.485139 16 1 0 -0.292213 2.488234 0.415454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3691181 3.8402582 2.4240460 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 230.1753325989 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000577 0.002738 -0.012710 Ang= 1.49 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=4724266. 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) = -231.589489993 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0004 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 0.014730339 -0.009839630 0.009562453 2 1 0.004977380 -0.010701963 0.008432767 3 1 0.000481736 -0.000701391 -0.000532511 4 6 0.009953898 -0.016719468 0.007516577 5 1 -0.000967015 -0.000150785 -0.000469810 6 1 0.009588908 -0.010470409 0.011722827 7 6 -0.006239819 0.014109856 -0.011512502 8 1 -0.003198354 0.005512276 -0.007456473 9 1 0.000205837 0.000647121 -0.000769096 10 6 -0.007602520 0.000812245 0.002215893 11 1 -0.001566818 0.000302407 -0.000276256 12 6 -0.006436610 0.018966221 -0.002136726 13 1 -0.000660481 0.000529269 -0.000341765 14 6 -0.009917398 0.008277556 -0.015647949 15 1 -0.002399817 -0.000879783 0.000505491 16 1 -0.000949266 0.000306479 -0.000812919 ------------------------------------------------------------------- Cartesian Forces: Max 0.018966221 RMS 0.007572575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019493450 RMS 0.004558374 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00676 0.01043 0.01547 0.01926 Eigenvalues --- 0.02014 0.02081 0.02202 0.02341 0.02504 Eigenvalues --- 0.02626 0.02772 0.03421 0.03890 0.04346 Eigenvalues --- 0.05213 0.06198 0.07012 0.08306 0.08713 Eigenvalues --- 0.09204 0.09682 0.11247 0.13391 0.14265 Eigenvalues --- 0.14854 0.16846 0.17896 0.28292 0.31691 Eigenvalues --- 0.35838 0.38036 0.39180 0.39288 0.39581 Eigenvalues --- 0.39651 0.39890 0.40069 0.40283 0.62827 Eigenvalues --- 0.66297 0.70429 Eigenvectors required to have negative eigenvalues: R8 D9 A3 A7 D30 1 0.29228 -0.27444 0.26480 -0.25742 0.24078 D39 D4 A11 A13 A19 1 -0.23675 0.22797 -0.21325 0.20678 -0.20581 RFO step: Lambda0=1.923065438D-03 Lambda=-1.87774862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02582228 RMS(Int)= 0.00075714 Iteration 2 RMS(Cart)= 0.00073738 RMS(Int)= 0.00028188 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00028188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01247 -0.00096 0.00000 -0.00005 0.00015 2.01262 R2 2.02825 0.00082 0.00000 0.00004 0.00004 2.02828 R3 2.53590 0.00452 0.00000 0.01360 0.01370 2.54960 R4 4.18302 0.01602 0.00000 0.08937 0.08972 4.27274 R5 4.15960 0.01768 0.00000 0.13033 0.13012 4.28972 R6 2.02906 0.00048 0.00000 -0.00014 -0.00014 2.02891 R7 2.00340 0.00392 0.00000 0.00123 0.00135 2.00475 R8 4.56827 0.01863 0.00000 0.16902 0.16897 4.73723 R9 4.17177 0.01949 0.00000 0.09747 0.09754 4.26931 R10 2.01079 0.00335 0.00000 0.00048 0.00021 2.01099 R11 2.02820 0.00047 0.00000 0.00025 0.00025 2.02845 R12 2.54057 0.00771 0.00000 0.01102 0.01093 2.55150 R13 2.03097 -0.00003 0.00000 -0.00002 -0.00002 2.03095 R14 2.69170 -0.00309 0.00000 -0.01687 -0.01697 2.67473 R15 2.03153 0.00020 0.00000 -0.00015 -0.00015 2.03138 R16 2.53470 0.00254 0.00000 0.01144 0.01126 2.54597 R17 2.02736 -0.00159 0.00000 -0.00128 -0.00128 2.02608 R18 2.02725 0.00033 0.00000 0.00066 0.00066 2.02791 A1 2.01176 0.00021 0.00000 -0.00252 -0.00288 2.00888 A2 2.14804 -0.00086 0.00000 -0.00524 -0.00642 2.14163 A3 1.76232 -0.00238 0.00000 0.07955 0.07979 1.84211 A4 2.10634 0.00099 0.00000 -0.00343 -0.00378 2.10256 A5 1.35463 0.00365 0.00000 -0.01334 -0.01330 1.34133 A6 1.74770 -0.00232 0.00000 -0.01156 -0.01174 1.73596 A7 1.35977 0.00361 0.00000 -0.07577 -0.07563 1.28414 A8 2.10187 0.00185 0.00000 -0.00299 -0.00312 2.09875 A9 2.13448 -0.00233 0.00000 -0.00381 -0.00447 2.13001 A10 2.02373 0.00127 0.00000 -0.00243 -0.00259 2.02114 A11 1.60465 0.00715 0.00000 -0.05965 -0.05954 1.54510 A12 1.32471 0.00877 0.00000 -0.04761 -0.04786 1.27685 A13 1.77591 -0.00484 0.00000 0.05721 0.05699 1.83290 A14 1.52051 0.00051 0.00000 -0.01496 -0.01496 1.50555 A15 1.58329 0.00342 0.00000 0.00679 0.00699 1.59027 A16 2.01565 -0.00017 0.00000 -0.00120 -0.00139 2.01426 A17 2.14518 0.00101 0.00000 -0.00686 -0.00791 2.13727 A18 2.10596 -0.00072 0.00000 -0.00156 -0.00173 2.10424 A19 1.34931 0.00377 0.00000 -0.05703 -0.05737 1.29194 A20 2.06590 0.00000 0.00000 0.00132 0.00158 2.06748 A21 2.13771 0.00122 0.00000 -0.00805 -0.00883 2.12888 A22 2.05360 -0.00124 0.00000 0.00266 0.00297 2.05657 A23 1.80087 -0.00230 0.00000 -0.00596 -0.00619 1.79468 A24 1.61729 0.00193 0.00000 0.00535 0.00544 1.62273 A25 2.04375 -0.00082 0.00000 0.00585 0.00600 2.04975 A26 2.14223 0.00236 0.00000 -0.00737 -0.00776 2.13447 A27 2.07906 -0.00133 0.00000 -0.00206 -0.00202 2.07704 A28 2.00233 -0.00196 0.00000 0.01570 0.01546 2.01779 A29 1.51165 0.00254 0.00000 -0.01323 -0.01299 1.49865 A30 2.11508 0.00141 0.00000 0.00040 -0.00008 2.11501 A31 2.11567 -0.00080 0.00000 -0.00530 -0.00560 2.11007 A32 2.02395 -0.00096 0.00000 -0.00558 -0.00577 2.01818 D1 1.55155 0.00264 0.00000 0.01299 0.01286 1.56441 D2 -1.78652 0.00476 0.00000 -0.05113 -0.05123 -1.83775 D3 0.13140 -0.00038 0.00000 -0.00749 -0.00701 0.12440 D4 -2.87431 -0.00175 0.00000 0.06453 0.06445 -2.80986 D5 0.02863 0.00245 0.00000 0.01725 0.01721 0.04584 D6 0.06052 0.00038 0.00000 -0.00286 -0.00289 0.05764 D7 2.96346 0.00458 0.00000 -0.05014 -0.05013 2.91333 D8 1.48350 0.00341 0.00000 -0.02537 -0.02538 1.45812 D9 -1.89674 0.00761 0.00000 -0.07265 -0.07262 -1.96937 D10 -0.27513 0.00011 0.00000 0.00817 0.00789 -0.26724 D11 -2.26021 -0.00090 0.00000 0.02461 0.02459 -2.23562 D12 1.93837 -0.00257 0.00000 0.02747 0.02751 1.96588 D13 -0.27684 0.00036 0.00000 0.01110 0.01075 -0.26609 D14 -2.29172 0.00064 0.00000 0.01294 0.01292 -2.27879 D15 1.88544 0.00154 0.00000 0.01462 0.01482 1.90026 D16 1.35330 -0.00160 0.00000 0.03047 0.02998 1.38328 D17 1.86784 -0.00345 0.00000 0.01932 0.01966 1.88750 D18 -2.01698 0.00253 0.00000 -0.01490 -0.01535 -2.03233 D19 -1.50243 0.00068 0.00000 -0.02605 -0.02567 -1.52811 D20 -1.04589 -0.00016 0.00000 -0.00191 -0.00166 -1.04755 D21 -3.11649 0.00054 0.00000 -0.00850 -0.00836 -3.12485 D22 0.07419 0.00056 0.00000 0.03791 0.03815 0.11234 D23 2.11799 0.00040 0.00000 0.02791 0.02782 2.14582 D24 0.13218 -0.00075 0.00000 -0.00849 -0.00828 0.12390 D25 1.74529 -0.00257 0.00000 0.00211 0.00213 1.74742 D26 -1.58901 -0.00196 0.00000 -0.05397 -0.05365 -1.64266 D27 1.44813 0.00077 0.00000 -0.02508 -0.02495 1.42318 D28 -1.44474 0.00104 0.00000 -0.00631 -0.00614 -1.45088 D29 -3.01085 -0.00258 0.00000 0.04717 0.04686 -2.96399 D30 0.37947 -0.00231 0.00000 0.06593 0.06567 0.44514 D31 -0.07161 -0.00186 0.00000 -0.01173 -0.01173 -0.08334 D32 -2.96448 -0.00159 0.00000 0.00703 0.00708 -2.95740 D33 1.08472 -0.00215 0.00000 -0.00766 -0.00781 1.07691 D34 2.82986 -0.00144 0.00000 -0.00283 -0.00297 2.82689 D35 -0.10614 -0.00246 0.00000 0.01736 0.01733 -0.08881 D36 -1.80981 -0.00205 0.00000 0.01114 0.01106 -1.79874 D37 -0.06466 -0.00134 0.00000 0.01598 0.01590 -0.04876 D38 -3.00066 -0.00235 0.00000 0.03617 0.03620 -2.96446 D39 -0.42436 -0.00133 0.00000 -0.05592 -0.05598 -0.48034 D40 2.98165 0.00042 0.00000 -0.00738 -0.00750 2.97415 D41 2.92680 -0.00244 0.00000 -0.03621 -0.03626 2.89054 D42 0.04962 -0.00068 0.00000 0.01233 0.01222 0.06184 Item Value Threshold Converged? Maximum Force 0.019493 0.000450 NO RMS Force 0.004558 0.000300 NO Maximum Displacement 0.100825 0.001800 NO RMS Displacement 0.025967 0.001200 NO Predicted change in Energy=-4.867672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465196 -0.719282 0.270846 2 1 0 1.739703 -0.065421 1.065455 3 1 0 2.225886 -0.881396 -0.468810 4 6 0 0.386584 -1.527519 0.331432 5 1 0 0.306084 -2.372274 -0.326325 6 1 0 -0.272589 -1.525033 1.162650 7 6 0 0.840525 1.240670 -0.558920 8 1 0 0.825371 0.627725 -1.428708 9 1 0 1.710929 1.858625 -0.446060 10 6 0 -0.260203 1.461478 0.191189 11 1 0 -0.216668 2.216716 0.954584 12 6 0 -1.337261 0.543972 0.229958 13 1 0 -2.028190 0.625446 1.049418 14 6 0 -1.377140 -0.552710 -0.551595 15 1 0 -0.876223 -0.577539 -1.499214 16 1 0 -2.121499 -1.310685 -0.399958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065032 0.000000 3 H 1.073322 1.804483 0.000000 4 C 1.349193 2.123077 2.107343 0.000000 5 H 2.105358 3.051866 2.434883 1.073655 0.000000 6 H 2.112923 2.487817 3.052590 1.060867 1.808239 7 C 2.218138 2.270020 2.535845 2.943070 3.659657 8 H 2.261037 2.745415 2.271628 2.817038 3.238039 9 H 2.686996 2.446929 2.788084 3.718112 4.459645 10 C 2.781917 2.663717 3.479266 3.061389 3.909751 11 H 3.451992 3.007960 4.194093 3.843374 4.792997 12 C 3.074288 3.246093 3.900765 2.696853 3.393306 13 H 3.823377 3.830740 4.761591 3.313894 4.040771 14 C 2.963617 3.544999 3.618934 2.200162 2.488936 15 H 2.938612 3.699035 3.282855 2.418348 2.448386 16 H 3.696500 4.313583 4.369071 2.621531 2.650576 6 7 8 9 10 6 H 0.000000 7 C 3.442665 0.000000 8 H 3.543306 1.064172 0.000000 9 H 4.239273 1.073410 1.806910 0.000000 10 C 3.140563 1.350193 2.120774 2.109306 0.000000 11 H 3.747946 2.088304 3.048084 2.409494 1.074733 12 C 2.506836 2.418774 2.726750 3.387739 1.415406 13 H 2.778402 3.345859 3.779408 4.211673 2.135716 14 C 2.259222 2.852070 2.648360 3.919419 2.419965 15 H 2.889228 2.671565 2.086397 3.706397 2.719289 16 H 2.430258 3.912578 3.674208 4.973344 3.390983 11 12 13 14 15 11 H 0.000000 12 C 2.139832 0.000000 13 H 2.413036 1.074958 0.000000 14 C 3.359314 1.347267 2.091688 0.000000 15 H 3.776770 2.111961 3.044622 1.072155 0.000000 16 H 4.231515 2.109877 2.420331 1.073122 1.815649 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 1.530456 -0.648592 -0.226526 2 1 0 1.243219 -1.265734 -1.045626 3 1 0 2.106408 -1.140363 0.534040 4 6 0 1.462067 0.698185 -0.269366 5 1 0 2.026444 1.290791 0.425640 6 1 0 1.077880 1.215695 -1.111993 7 6 0 -0.411729 -1.437409 0.498609 8 1 0 0.006643 -1.046776 1.395734 9 1 0 -0.322515 -2.499733 0.373240 10 6 0 -1.249948 -0.722002 -0.281521 11 1 0 -1.764315 -1.227235 -1.078526 12 6 0 -1.234635 0.693232 -0.297420 13 1 0 -1.700268 1.184344 -1.132602 14 6 0 -0.457083 1.414083 0.533793 15 1 0 -0.162712 1.030565 1.490754 16 1 0 -0.345553 2.473463 0.403927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3953896 3.8107609 2.4252353 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 229.9239181984 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000391 0.002330 -0.010791 Ang= 1.27 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=4724295. 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) = -231.594420453 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0007 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 0.011836708 -0.005771809 0.006350896 2 1 0.003376143 -0.007575154 0.007056292 3 1 0.000513810 -0.000931095 -0.000263758 4 6 0.006005329 -0.012576001 0.003459043 5 1 -0.000987589 -0.000006863 -0.000549727 6 1 0.007248851 -0.008338389 0.010327216 7 6 -0.003268070 0.010320952 -0.008367067 8 1 -0.002278042 0.003752195 -0.006489488 9 1 -0.000013882 0.000835137 -0.000998987 10 6 -0.005869158 0.000204862 0.003143028 11 1 -0.001360607 0.000449393 -0.000428586 12 6 -0.004908002 0.015145155 -0.000858382 13 1 -0.000693349 0.000761327 -0.000471569 14 6 -0.007679141 0.004418940 -0.011610181 15 1 -0.000838332 -0.001172465 0.000632531 16 1 -0.001084668 0.000483815 -0.000931261 ------------------------------------------------------------------- Cartesian Forces: Max 0.015145155 RMS 0.005664474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014062180 RMS 0.003352212 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00290 0.00674 0.01055 0.01532 0.01913 Eigenvalues --- 0.02011 0.02066 0.02205 0.02333 0.02516 Eigenvalues --- 0.02619 0.02757 0.03418 0.03864 0.04325 Eigenvalues --- 0.05079 0.06132 0.06979 0.08185 0.08657 Eigenvalues --- 0.09122 0.09641 0.11133 0.13284 0.14169 Eigenvalues --- 0.14767 0.16807 0.17846 0.28199 0.31207 Eigenvalues --- 0.35704 0.38003 0.39177 0.39287 0.39578 Eigenvalues --- 0.39649 0.39888 0.40067 0.40282 0.62610 Eigenvalues --- 0.66209 0.70326 Eigenvectors required to have negative eigenvalues: R8 D9 A3 A7 D39 1 0.31842 -0.28142 0.26425 -0.25361 -0.24215 D30 D4 A11 A12 A19 1 0.24079 0.23533 -0.21447 -0.20421 -0.19757 RFO step: Lambda0=4.268965534D-04 Lambda=-1.18042108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.03016280 RMS(Int)= 0.00054560 Iteration 2 RMS(Cart)= 0.00047303 RMS(Int)= 0.00022429 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01262 -0.00017 0.00000 0.00152 0.00158 2.01420 R2 2.02828 0.00069 0.00000 0.00056 0.00056 2.02885 R3 2.54960 0.00490 0.00000 0.01068 0.01062 2.56023 R4 4.27274 0.01157 0.00000 0.10827 0.10830 4.38104 R5 4.28972 0.01286 0.00000 0.14253 0.14256 4.43228 R6 2.02891 0.00042 0.00000 0.00000 0.00000 2.02891 R7 2.00475 0.00357 0.00000 0.00555 0.00556 2.01031 R8 4.73723 0.01406 0.00000 0.18066 0.18050 4.91774 R9 4.26931 0.01366 0.00000 0.10925 0.10945 4.37876 R10 2.01099 0.00288 0.00000 0.00275 0.00257 2.01357 R11 2.02845 0.00036 0.00000 0.00054 0.00054 2.02899 R12 2.55150 0.00693 0.00000 0.00884 0.00885 2.56035 R13 2.03095 -0.00004 0.00000 0.00024 0.00024 2.03119 R14 2.67473 -0.00184 0.00000 -0.00555 -0.00549 2.66924 R15 2.03138 0.00014 0.00000 0.00007 0.00007 2.03144 R16 2.54597 0.00357 0.00000 0.01098 0.01091 2.55687 R17 2.02608 -0.00092 0.00000 -0.00234 -0.00234 2.02374 R18 2.02791 0.00028 0.00000 0.00103 0.00103 2.02894 A1 2.00888 0.00027 0.00000 0.00206 0.00172 2.01061 A2 2.14163 -0.00079 0.00000 -0.01344 -0.01400 2.12762 A3 1.84211 -0.00156 0.00000 0.04910 0.04939 1.89150 A4 2.10256 0.00079 0.00000 -0.00003 -0.00021 2.10235 A5 1.34133 0.00262 0.00000 0.00020 0.00007 1.34139 A6 1.73596 -0.00144 0.00000 -0.00460 -0.00464 1.73132 A7 1.28414 0.00241 0.00000 -0.04488 -0.04503 1.23912 A8 2.09875 0.00154 0.00000 0.00196 0.00198 2.10073 A9 2.13001 -0.00194 0.00000 -0.01001 -0.01023 2.11978 A10 2.02114 0.00103 0.00000 0.00139 0.00126 2.02240 A11 1.54510 0.00485 0.00000 -0.03698 -0.03720 1.50791 A12 1.27685 0.00581 0.00000 -0.01983 -0.02002 1.25683 A13 1.83290 -0.00344 0.00000 0.02861 0.02851 1.86140 A14 1.50555 0.00077 0.00000 0.00955 0.00956 1.51511 A15 1.59027 0.00232 0.00000 0.00360 0.00379 1.59407 A16 2.01426 -0.00013 0.00000 -0.00184 -0.00218 2.01208 A17 2.13727 0.00057 0.00000 -0.00607 -0.00659 2.13068 A18 2.10424 -0.00040 0.00000 -0.00249 -0.00262 2.10161 A19 1.29194 0.00269 0.00000 -0.02968 -0.02983 1.26211 A20 2.06748 -0.00005 0.00000 0.00171 0.00184 2.06932 A21 2.12888 0.00133 0.00000 0.00671 0.00640 2.13528 A22 2.05657 -0.00119 0.00000 -0.00525 -0.00518 2.05139 A23 1.79468 -0.00161 0.00000 -0.01942 -0.01915 1.77553 A24 1.62273 0.00198 0.00000 0.03902 0.03898 1.66171 A25 2.04975 -0.00082 0.00000 -0.00094 -0.00079 2.04896 A26 2.13447 0.00197 0.00000 0.00638 0.00641 2.14088 A27 2.07704 -0.00097 0.00000 -0.00492 -0.00514 2.07190 A28 2.01779 -0.00230 0.00000 -0.04092 -0.04115 1.97664 A29 1.49865 0.00245 0.00000 0.02491 0.02564 1.52429 A30 2.11501 0.00104 0.00000 0.00536 0.00555 2.12056 A31 2.11007 -0.00054 0.00000 -0.00538 -0.00584 2.10423 A32 2.01818 -0.00073 0.00000 -0.00714 -0.00713 2.01105 D1 1.56441 0.00209 0.00000 0.01566 0.01587 1.58028 D2 -1.83775 0.00336 0.00000 -0.03252 -0.03201 -1.86976 D3 0.12440 -0.00024 0.00000 -0.00642 -0.00619 0.11821 D4 -2.80986 -0.00120 0.00000 0.03744 0.03716 -2.77270 D5 0.04584 0.00165 0.00000 0.00973 0.00954 0.05538 D6 0.05764 0.00005 0.00000 -0.01309 -0.01305 0.04458 D7 2.91333 0.00290 0.00000 -0.04080 -0.04068 2.87266 D8 1.45812 0.00233 0.00000 -0.01547 -0.01563 1.44249 D9 -1.96937 0.00518 0.00000 -0.04318 -0.04325 -2.01262 D10 -0.26724 0.00012 0.00000 0.00663 0.00668 -0.26056 D11 -2.23562 -0.00091 0.00000 0.01114 0.01106 -2.22456 D12 1.96588 -0.00213 0.00000 0.01036 0.01046 1.97633 D13 -0.26609 0.00032 0.00000 0.00909 0.00910 -0.25699 D14 -2.27879 0.00043 0.00000 0.00689 0.00672 -2.27207 D15 1.90026 0.00100 0.00000 0.00978 0.00967 1.90994 D16 1.38328 -0.00102 0.00000 0.02708 0.02646 1.40974 D17 1.88750 -0.00206 0.00000 0.01677 0.01672 1.90422 D18 -2.03233 0.00182 0.00000 0.00071 0.00023 -2.03210 D19 -1.52811 0.00077 0.00000 -0.00959 -0.00952 -1.53762 D20 -1.04755 -0.00051 0.00000 -0.00687 -0.00658 -1.05414 D21 -3.12485 0.00007 0.00000 -0.01357 -0.01314 -3.13799 D22 0.11234 0.00044 0.00000 0.03902 0.03882 0.15116 D23 2.14582 0.00049 0.00000 0.03699 0.03659 2.18240 D24 0.12390 -0.00050 0.00000 -0.00781 -0.00767 0.11623 D25 1.74742 -0.00134 0.00000 0.01661 0.01670 1.76412 D26 -1.64266 -0.00122 0.00000 -0.02996 -0.02974 -1.67240 D27 1.42318 0.00100 0.00000 0.00746 0.00763 1.43081 D28 -1.45088 0.00085 0.00000 -0.00542 -0.00522 -1.45609 D29 -2.96399 -0.00144 0.00000 0.04304 0.04302 -2.92097 D30 0.44514 -0.00160 0.00000 0.03016 0.03017 0.47531 D31 -0.08334 -0.00127 0.00000 -0.00580 -0.00573 -0.08907 D32 -2.95740 -0.00142 0.00000 -0.01868 -0.01858 -2.97597 D33 1.07691 -0.00149 0.00000 0.00193 0.00180 1.07871 D34 2.82689 -0.00035 0.00000 0.03633 0.03629 2.86318 D35 -0.08881 -0.00115 0.00000 0.03437 0.03457 -0.05425 D36 -1.79874 -0.00181 0.00000 -0.01188 -0.01193 -1.81067 D37 -0.04876 -0.00066 0.00000 0.02253 0.02256 -0.02620 D38 -2.96446 -0.00147 0.00000 0.02057 0.02084 -2.94362 D39 -0.48034 -0.00043 0.00000 -0.01491 -0.01513 -0.49546 D40 2.97415 0.00055 0.00000 0.01364 0.01324 2.98740 D41 2.89054 -0.00127 0.00000 -0.01743 -0.01744 2.87310 D42 0.06184 -0.00030 0.00000 0.01112 0.01093 0.07277 Item Value Threshold Converged? Maximum Force 0.014062 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.098014 0.001800 NO RMS Displacement 0.030193 0.001200 NO Predicted change in Energy=-4.999522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482841 -0.725659 0.278644 2 1 0 1.765839 -0.116849 1.106495 3 1 0 2.245916 -0.873595 -0.461956 4 6 0 0.405753 -1.545989 0.328250 5 1 0 0.324983 -2.377051 -0.346693 6 1 0 -0.229692 -1.576900 1.180861 7 6 0 0.840561 1.246218 -0.562963 8 1 0 0.812445 0.661798 -1.453482 9 1 0 1.707597 1.869486 -0.450670 10 6 0 -0.265626 1.468321 0.187181 11 1 0 -0.225776 2.224124 0.950399 12 6 0 -1.351212 0.565174 0.218593 13 1 0 -2.060555 0.672019 1.019236 14 6 0 -1.392974 -0.553148 -0.541885 15 1 0 -0.887572 -0.608038 -1.484443 16 1 0 -2.162023 -1.287142 -0.391629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065867 0.000000 3 H 1.073619 1.806426 0.000000 4 C 1.354814 2.120835 2.112520 0.000000 5 H 2.111581 3.048989 2.442058 1.073655 0.000000 6 H 2.114562 2.473747 3.053215 1.063810 1.811443 7 C 2.238107 2.345460 2.545355 2.963063 3.666152 8 H 2.318346 2.840551 2.322799 2.866059 3.270658 9 H 2.705031 2.524615 2.795426 3.737243 4.467159 10 C 2.806964 2.735828 3.494824 3.091394 3.926923 11 H 3.474456 3.077507 4.207121 3.872939 4.812130 12 C 3.114757 3.312028 3.933514 2.748811 3.433055 13 H 3.880416 3.907841 4.809214 3.388170 4.105287 14 C 2.995553 3.589653 3.653847 2.231208 2.513185 15 H 2.956547 3.740965 3.306773 2.416257 2.427792 16 H 3.748274 4.363721 4.427855 2.679310 2.715717 6 7 8 9 10 6 H 0.000000 7 C 3.486597 0.000000 8 H 3.610759 1.065533 0.000000 9 H 4.276980 1.073697 1.807053 0.000000 10 C 3.203446 1.354878 2.122378 2.112202 0.000000 11 H 3.808007 2.093714 3.049165 2.413854 1.074862 12 C 2.602354 2.424566 2.736162 3.391969 1.412500 13 H 2.904448 3.354032 3.790589 4.218236 2.132647 14 C 2.317141 2.868247 2.677867 3.935863 2.426682 15 H 2.911245 2.697005 2.122145 3.733861 2.737227 16 H 2.508104 3.932274 3.711248 4.994171 3.394690 11 12 13 14 15 11 H 0.000000 12 C 2.134071 0.000000 13 H 2.404201 1.074994 0.000000 14 C 3.361919 1.353039 2.093751 0.000000 15 H 3.793096 2.119369 3.046776 1.070916 0.000000 16 H 4.228367 2.112075 2.416433 1.073667 1.810981 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 1.573588 -0.596392 -0.223713 2 1 0 1.356856 -1.200103 -1.074966 3 1 0 2.154355 -1.076334 0.541156 4 6 0 1.462364 0.753458 -0.256183 5 1 0 1.987383 1.358609 0.458577 6 1 0 1.105570 1.260423 -1.120692 7 6 0 -0.362298 -1.455276 0.500019 8 1 0 0.003714 -1.058150 1.418543 9 1 0 -0.237101 -2.514422 0.376085 10 6 0 -1.227292 -0.770210 -0.286217 11 1 0 -1.719227 -1.293055 -1.086193 12 6 0 -1.283855 0.641120 -0.296458 13 1 0 -1.794966 1.109744 -1.117901 14 6 0 -0.524574 1.408311 0.519401 15 1 0 -0.196184 1.053802 1.475092 16 1 0 -0.487994 2.473426 0.389197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3710906 3.7178749 2.3774738 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 228.4834152379 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= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.000788 0.002946 -0.019354 Ang= 2.25 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=4724181. 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) = -231.599652102 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0011 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 0.005816676 -0.009127527 0.005544118 2 1 0.001868776 -0.003959643 0.004576876 3 1 -0.000190817 -0.000074001 -0.000706536 4 6 0.008856229 -0.008232415 0.004400873 5 1 -0.001432693 0.000718754 -0.000951562 6 1 0.005510649 -0.006344548 0.006826241 7 6 -0.006472081 0.010368179 -0.005284215 8 1 -0.001351920 0.001269527 -0.004089647 9 1 0.000137334 0.000170051 -0.000337284 10 6 -0.000593128 0.000484885 0.000610025 11 1 -0.000628651 0.000343341 -0.000433442 12 6 -0.004105812 0.006096688 -0.002404952 13 1 -0.000312272 0.000460750 -0.000225997 14 6 -0.007576757 0.008464721 -0.007976414 15 1 0.000541181 -0.000544746 0.000446626 16 1 -0.000066713 -0.000094016 0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010368179 RMS 0.004396402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010803934 RMS 0.002418186 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00402 0.00637 0.01150 0.01329 0.01721 Eigenvalues --- 0.01940 0.02149 0.02219 0.02341 0.02484 Eigenvalues --- 0.02632 0.02796 0.03488 0.03836 0.04338 Eigenvalues --- 0.04722 0.06002 0.06668 0.07902 0.08519 Eigenvalues --- 0.08976 0.09612 0.10999 0.13061 0.14040 Eigenvalues --- 0.14775 0.16743 0.17742 0.28148 0.30874 Eigenvalues --- 0.35605 0.37978 0.39175 0.39287 0.39575 Eigenvalues --- 0.39648 0.39887 0.40065 0.40282 0.62395 Eigenvalues --- 0.66115 0.70298 Eigenvectors required to have negative eigenvalues: D9 R8 A28 D39 A12 1 -0.27770 0.27408 0.26494 -0.25370 -0.24234 D30 A3 D34 A11 A7 1 0.23530 0.22600 -0.22142 -0.21848 -0.21361 RFO step: Lambda0=5.780218822D-03 Lambda=-1.06391931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.197 Iteration 1 RMS(Cart)= 0.03680556 RMS(Int)= 0.00117084 Iteration 2 RMS(Cart)= 0.00111038 RMS(Int)= 0.00049725 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00049725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01420 0.00035 0.00000 0.00444 0.00484 2.01904 R2 2.02885 0.00036 0.00000 -0.00016 -0.00016 2.02868 R3 2.56023 -0.00094 0.00000 0.01404 0.01414 2.57436 R4 4.38104 0.00851 0.00000 0.01472 0.01526 4.39630 R5 4.43228 0.00947 0.00000 0.09010 0.08976 4.52204 R6 2.02891 0.00015 0.00000 -0.00027 -0.00027 2.02865 R7 2.01031 0.00099 0.00000 -0.00293 -0.00275 2.00756 R8 4.91774 0.01019 0.00000 0.15554 0.15507 5.07281 R9 4.37876 0.01080 0.00000 0.10252 0.10303 4.48179 R10 2.01357 0.00242 0.00000 0.00180 0.00130 2.01487 R11 2.02899 0.00017 0.00000 0.00038 0.00038 2.02937 R12 2.56035 0.00108 0.00000 0.01139 0.01128 2.57163 R13 2.03119 -0.00009 0.00000 -0.00069 -0.00069 2.03050 R14 2.66924 -0.00051 0.00000 -0.01797 -0.01807 2.65117 R15 2.03144 0.00008 0.00000 -0.00059 -0.00059 2.03086 R16 2.55687 -0.00167 0.00000 0.00791 0.00766 2.56453 R17 2.02374 -0.00011 0.00000 0.00186 0.00186 2.02560 R18 2.02894 0.00011 0.00000 -0.00013 -0.00013 2.02881 A1 2.01061 0.00013 0.00000 0.00124 0.00194 2.01255 A2 2.12762 0.00016 0.00000 -0.00756 -0.00938 2.11824 A3 1.89150 -0.00192 0.00000 0.07947 0.07977 1.97127 A4 2.10235 0.00024 0.00000 -0.00743 -0.00756 2.09480 A5 1.34139 0.00153 0.00000 -0.04108 -0.04112 1.30028 A6 1.73132 -0.00102 0.00000 0.00028 -0.00009 1.73122 A7 1.23912 0.00247 0.00000 -0.07365 -0.07329 1.16583 A8 2.10073 0.00091 0.00000 -0.00352 -0.00365 2.09708 A9 2.11978 -0.00041 0.00000 -0.00471 -0.00567 2.11411 A10 2.02240 0.00025 0.00000 -0.00590 -0.00615 2.01625 A11 1.50791 0.00332 0.00000 -0.08507 -0.08434 1.42357 A12 1.25683 0.00413 0.00000 -0.08849 -0.08835 1.16848 A13 1.86140 -0.00323 0.00000 0.03476 0.03427 1.89567 A14 1.51511 0.00033 0.00000 -0.00591 -0.00582 1.50929 A15 1.59407 0.00186 0.00000 0.01280 0.01316 1.60723 A16 2.01208 0.00004 0.00000 -0.00744 -0.00764 2.00444 A17 2.13068 0.00066 0.00000 -0.00373 -0.00454 2.12614 A18 2.10161 -0.00044 0.00000 -0.00147 -0.00145 2.10016 A19 1.26211 0.00275 0.00000 -0.03993 -0.04020 1.22191 A20 2.06932 0.00010 0.00000 0.00248 0.00269 2.07202 A21 2.13528 -0.00011 0.00000 -0.02175 -0.02279 2.11249 A22 2.05139 0.00006 0.00000 0.01156 0.01177 2.06316 A23 1.77553 -0.00088 0.00000 0.01952 0.01927 1.79480 A24 1.66171 0.00092 0.00000 -0.04452 -0.04399 1.61772 A25 2.04896 -0.00017 0.00000 0.01329 0.01344 2.06241 A26 2.14088 0.00055 0.00000 -0.02558 -0.02626 2.11461 A27 2.07190 -0.00019 0.00000 0.00486 0.00463 2.07653 A28 1.97664 -0.00167 0.00000 0.07526 0.07570 2.05234 A29 1.52429 0.00054 0.00000 -0.06540 -0.06532 1.45897 A30 2.12056 0.00061 0.00000 -0.01321 -0.01431 2.10625 A31 2.10423 -0.00050 0.00000 -0.00096 -0.00152 2.10271 A32 2.01105 -0.00005 0.00000 0.00099 0.00162 2.01267 D1 1.58028 0.00076 0.00000 -0.01099 -0.01097 1.56931 D2 -1.86976 0.00267 0.00000 -0.06057 -0.06081 -1.93057 D3 0.11821 -0.00018 0.00000 0.00079 0.00140 0.11960 D4 -2.77270 -0.00204 0.00000 0.04949 0.04932 -2.72338 D5 0.05538 0.00086 0.00000 -0.00510 -0.00536 0.05002 D6 0.04458 -0.00005 0.00000 -0.00116 -0.00122 0.04336 D7 2.87266 0.00285 0.00000 -0.05575 -0.05589 2.81676 D8 1.44249 0.00116 0.00000 -0.04919 -0.04928 1.39322 D9 -2.01262 0.00406 0.00000 -0.10377 -0.10395 -2.11657 D10 -0.26056 0.00016 0.00000 -0.00358 -0.00444 -0.26500 D11 -2.22456 -0.00060 0.00000 0.01504 0.01580 -2.20876 D12 1.97633 -0.00111 0.00000 0.02497 0.02537 2.00171 D13 -0.25699 0.00029 0.00000 0.00181 0.00123 -0.25576 D14 -2.27207 0.00041 0.00000 0.00860 0.00825 -2.26382 D15 1.90994 0.00095 0.00000 0.01069 0.01037 1.92030 D16 1.40974 -0.00088 0.00000 0.03267 0.03176 1.44150 D17 1.90422 -0.00269 0.00000 0.02080 0.02141 1.92563 D18 -2.03210 0.00201 0.00000 -0.01921 -0.02010 -2.05220 D19 -1.53762 0.00020 0.00000 -0.03107 -0.03045 -1.56807 D20 -1.05414 0.00017 0.00000 -0.00526 -0.00528 -1.05941 D21 -3.13799 0.00028 0.00000 -0.01058 -0.01048 3.13471 D22 0.15116 -0.00036 0.00000 0.01156 0.01321 0.16437 D23 2.18240 -0.00044 0.00000 -0.00508 -0.00622 2.17618 D24 0.11623 -0.00034 0.00000 -0.00242 -0.00235 0.11388 D25 1.76412 -0.00155 0.00000 0.00552 0.00513 1.76925 D26 -1.67240 -0.00069 0.00000 -0.04152 -0.04155 -1.71395 D27 1.43081 0.00076 0.00000 -0.01038 -0.01013 1.42068 D28 -1.45609 0.00053 0.00000 0.02328 0.02338 -1.43271 D29 -2.92097 -0.00171 0.00000 0.03935 0.03914 -2.88183 D30 0.47531 -0.00194 0.00000 0.07301 0.07266 0.54797 D31 -0.08907 -0.00071 0.00000 -0.01105 -0.01109 -0.10016 D32 -2.97597 -0.00094 0.00000 0.02261 0.02243 -2.95355 D33 1.07871 -0.00080 0.00000 -0.02944 -0.02987 1.04884 D34 2.86318 -0.00029 0.00000 -0.06607 -0.06605 2.79713 D35 -0.05425 -0.00125 0.00000 -0.02872 -0.02839 -0.08264 D36 -1.81067 -0.00103 0.00000 0.00508 0.00470 -1.80597 D37 -0.02620 -0.00052 0.00000 -0.03155 -0.03148 -0.05767 D38 -2.94362 -0.00148 0.00000 0.00581 0.00618 -2.93744 D39 -0.49546 0.00049 0.00000 -0.07346 -0.07321 -0.56867 D40 2.98740 0.00026 0.00000 -0.02764 -0.02755 2.95984 D41 2.87310 -0.00049 0.00000 -0.03660 -0.03628 2.83682 D42 0.07277 -0.00071 0.00000 0.00922 0.00937 0.08214 Item Value Threshold Converged? Maximum Force 0.010804 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.147640 0.001800 NO RMS Displacement 0.037227 0.001200 NO Predicted change in Energy=-5.643799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453510 -0.706991 0.293180 2 1 0 1.764402 -0.153359 1.152468 3 1 0 2.201665 -0.834358 -0.466107 4 6 0 0.379802 -1.544167 0.339372 5 1 0 0.299234 -2.356778 -0.357480 6 1 0 -0.207180 -1.636461 1.220016 7 6 0 0.833528 1.222838 -0.569683 8 1 0 0.787017 0.655195 -1.471041 9 1 0 1.711347 1.832568 -0.465206 10 6 0 -0.277388 1.484886 0.171332 11 1 0 -0.227014 2.249437 0.924634 12 6 0 -1.346614 0.577773 0.217546 13 1 0 -2.040064 0.652218 1.035184 14 6 0 -1.349970 -0.543213 -0.547360 15 1 0 -0.887871 -0.546756 -1.514532 16 1 0 -2.083895 -1.310061 -0.386384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068428 0.000000 3 H 1.073534 1.809626 0.000000 4 C 1.362294 2.124285 2.114664 0.000000 5 H 2.116013 3.046591 2.439017 1.073514 0.000000 6 H 2.116797 2.468054 3.047771 1.062356 1.806600 7 C 2.202987 2.392958 2.472769 2.947637 3.625487 8 H 2.326423 2.914077 2.286896 2.877606 3.248066 9 H 2.662891 2.561951 2.711625 3.717889 4.422249 10 C 2.795564 2.795600 3.454118 3.104078 3.920526 11 H 3.458809 3.129069 4.164425 3.886154 4.810195 12 C 3.081726 3.329723 3.879662 2.738245 3.413365 13 H 3.821398 3.890588 4.738781 3.341260 4.057818 14 C 2.931353 3.569413 3.564474 2.186393 2.458647 15 H 2.962358 3.781826 3.275232 2.457394 2.454418 16 H 3.652223 4.302954 4.312618 2.579018 2.603029 6 7 8 9 10 6 H 0.000000 7 C 3.530112 0.000000 8 H 3.671772 1.066222 0.000000 9 H 4.307538 1.073896 1.803412 0.000000 10 C 3.293551 1.360848 2.125732 2.116869 0.000000 11 H 3.897160 2.100390 3.051087 2.421298 1.074495 12 C 2.684416 2.406005 2.722077 3.375173 1.402938 13 H 2.937973 3.340469 3.778037 4.209214 2.132276 14 C 2.371662 2.808397 2.618412 3.875919 2.404191 15 H 3.021349 2.643373 2.061997 3.676711 2.709687 16 H 2.491810 3.867885 3.644290 4.928102 3.374351 11 12 13 14 15 11 H 0.000000 12 C 2.132590 0.000000 13 H 2.418777 1.074684 0.000000 14 C 3.350626 1.357093 2.099936 0.000000 15 H 3.768947 2.115445 3.044033 1.071900 0.000000 16 H 4.223364 2.114765 2.423492 1.073599 1.812685 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 1.468935 -0.761954 -0.229040 2 1 0 1.254843 -1.321959 -1.113402 3 1 0 1.955161 -1.310640 0.555182 4 6 0 1.532128 0.598723 -0.249295 5 1 0 2.100674 1.123289 0.495028 6 1 0 1.325704 1.144966 -1.136767 7 6 0 -0.515716 -1.386424 0.495080 8 1 0 -0.140150 -1.034612 1.428894 9 1 0 -0.497272 -2.453360 0.374421 10 6 0 -1.322395 -0.620075 -0.288427 11 1 0 -1.865600 -1.091310 -1.086804 12 6 0 -1.199729 0.777402 -0.304197 13 1 0 -1.607454 1.313019 -1.141944 14 6 0 -0.340213 1.416275 0.529334 15 1 0 -0.133724 1.025931 1.506044 16 1 0 -0.130245 2.460996 0.398614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497218 3.7444171 2.4229702 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 229.4021005190 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998325 -0.003116 0.001750 0.057740 Ang= -6.63 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=4724350. 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) = -231.600006044 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0012 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 0.008366216 0.000920079 0.001570882 2 1 0.001399193 -0.003356448 0.002635197 3 1 0.001156260 -0.001544416 0.001107828 4 6 -0.000327607 -0.003653362 -0.004595699 5 1 -0.000027327 -0.000334494 -0.000213574 6 1 0.002318751 -0.004554346 0.007374470 7 6 0.001853591 0.004464337 -0.003579220 8 1 -0.001229565 0.001380503 -0.003709753 9 1 -0.000345112 0.001144071 -0.000804833 10 6 -0.004016080 -0.001868551 0.004762230 11 1 -0.000737742 0.000429306 -0.000382179 12 6 -0.001610698 0.010474666 0.001175294 13 1 -0.001113182 0.001639784 -0.000999880 14 6 -0.004880282 -0.004082103 -0.003695279 15 1 0.001358037 -0.002466147 0.001199097 16 1 -0.002164454 0.001407120 -0.001844581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010474666 RMS 0.003241833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006398671 RMS 0.002121540 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01642 0.00657 0.01218 0.01378 0.01882 Eigenvalues --- 0.01983 0.02136 0.02248 0.02339 0.02495 Eigenvalues --- 0.02628 0.02795 0.03593 0.03856 0.04416 Eigenvalues --- 0.04706 0.06246 0.06728 0.08000 0.08595 Eigenvalues --- 0.08972 0.09557 0.10906 0.13082 0.13964 Eigenvalues --- 0.14651 0.16638 0.17649 0.28003 0.30392 Eigenvalues --- 0.35456 0.37948 0.39171 0.39287 0.39573 Eigenvalues --- 0.39646 0.39882 0.40063 0.40280 0.62332 Eigenvalues --- 0.66015 0.70371 Eigenvectors required to have negative eigenvalues: D9 D39 D30 A3 D4 1 0.28881 0.27365 -0.26567 -0.25801 -0.25751 R8 A7 D7 A11 A12 1 -0.25136 0.24195 0.22160 0.19496 0.18557 RFO step: Lambda0=1.372567428D-04 Lambda=-6.74564938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.04855026 RMS(Int)= 0.00132973 Iteration 2 RMS(Cart)= 0.00137826 RMS(Int)= 0.00051545 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00051544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01904 -0.00012 0.00000 0.00126 0.00141 2.02044 R2 2.02868 0.00021 0.00000 0.00051 0.00051 2.02920 R3 2.57436 0.00626 0.00000 0.00418 0.00418 2.57854 R4 4.39630 0.00425 0.00000 0.08796 0.08759 4.48389 R5 4.52204 0.00450 0.00000 0.11159 0.11187 4.63391 R6 2.02865 0.00039 0.00000 -0.00001 -0.00001 2.02864 R7 2.00756 0.00638 0.00000 0.01406 0.01395 2.02151 R8 5.07281 0.00640 0.00000 0.18106 0.17998 5.25279 R9 4.48179 0.00398 0.00000 0.08302 0.08416 4.56595 R10 2.01487 0.00216 0.00000 0.00594 0.00586 2.02073 R11 2.02937 0.00029 0.00000 0.00069 0.00069 2.03006 R12 2.57163 0.00602 0.00000 0.00284 0.00292 2.57455 R13 2.03050 0.00000 0.00000 0.00067 0.00067 2.03117 R14 2.65117 -0.00031 0.00000 0.00574 0.00575 2.65691 R15 2.03086 0.00007 0.00000 0.00058 0.00058 2.03144 R16 2.56453 0.00620 0.00000 0.00842 0.00870 2.57324 R17 2.02560 -0.00049 0.00000 -0.00297 -0.00297 2.02262 R18 2.02881 0.00020 0.00000 0.00111 0.00111 2.02992 A1 2.01255 -0.00022 0.00000 -0.00386 -0.00425 2.00830 A2 2.11824 -0.00069 0.00000 -0.00845 -0.00822 2.11001 A3 1.97127 -0.00020 0.00000 0.02511 0.02536 1.99663 A4 2.09480 0.00082 0.00000 0.00168 0.00150 2.09629 A5 1.30028 0.00204 0.00000 0.01763 0.01756 1.31784 A6 1.73122 -0.00099 0.00000 -0.01024 -0.01079 1.72044 A7 1.16583 0.00073 0.00000 -0.02039 -0.02063 1.14519 A8 2.09708 0.00097 0.00000 -0.00265 -0.00275 2.09433 A9 2.11411 -0.00260 0.00000 -0.01231 -0.01217 2.10194 A10 2.01625 0.00157 0.00000 0.00477 0.00427 2.02052 A11 1.42357 0.00223 0.00000 -0.02078 -0.02122 1.40234 A12 1.16848 0.00328 0.00000 0.01421 0.01431 1.18279 A13 1.89567 -0.00124 0.00000 0.00799 0.00778 1.90345 A14 1.50929 0.00087 0.00000 0.01245 0.01266 1.52195 A15 1.60723 0.00085 0.00000 0.00438 0.00470 1.61193 A16 2.00444 0.00011 0.00000 0.00189 0.00174 2.00617 A17 2.12614 -0.00019 0.00000 -0.00650 -0.00677 2.11937 A18 2.10016 -0.00008 0.00000 -0.00387 -0.00389 2.09626 A19 1.22191 0.00072 0.00000 -0.01011 -0.00997 1.21194 A20 2.07202 -0.00084 0.00000 -0.00207 -0.00203 2.06998 A21 2.11249 0.00295 0.00000 0.02396 0.02362 2.13611 A22 2.06316 -0.00180 0.00000 -0.01296 -0.01329 2.04987 A23 1.79480 -0.00172 0.00000 -0.03416 -0.03295 1.76185 A24 1.61772 0.00312 0.00000 0.08183 0.08175 1.69947 A25 2.06241 -0.00126 0.00000 -0.01186 -0.01153 2.05088 A26 2.11461 0.00304 0.00000 0.02825 0.02816 2.14278 A27 2.07653 -0.00163 0.00000 -0.01153 -0.01217 2.06436 A28 2.05234 -0.00434 0.00000 -0.11191 -0.11210 1.94024 A29 1.45897 0.00446 0.00000 0.06495 0.06666 1.52563 A30 2.10625 0.00030 0.00000 0.01228 0.01252 2.11877 A31 2.10271 0.00057 0.00000 -0.00334 -0.00445 2.09826 A32 2.01267 -0.00082 0.00000 -0.00975 -0.00881 2.00386 D1 1.56931 0.00223 0.00000 0.02446 0.02448 1.59379 D2 -1.93057 0.00213 0.00000 -0.00692 -0.00632 -1.93690 D3 0.11960 0.00000 0.00000 -0.00534 -0.00525 0.11435 D4 -2.72338 0.00023 0.00000 0.01837 0.01790 -2.70548 D5 0.05002 0.00037 0.00000 -0.01306 -0.01337 0.03665 D6 0.04336 -0.00010 0.00000 -0.01570 -0.01573 0.02763 D7 2.81676 0.00005 0.00000 -0.04713 -0.04701 2.76976 D8 1.39322 0.00174 0.00000 -0.00097 -0.00140 1.39181 D9 -2.11657 0.00189 0.00000 -0.03240 -0.03268 -2.14925 D10 -0.26500 0.00000 0.00000 0.00754 0.00764 -0.25736 D11 -2.20876 -0.00050 0.00000 0.00899 0.00883 -2.19993 D12 2.00171 -0.00164 0.00000 0.00434 0.00437 2.00608 D13 -0.25576 0.00010 0.00000 0.00924 0.00932 -0.24644 D14 -2.26382 -0.00020 0.00000 0.00226 0.00226 -2.26157 D15 1.92030 -0.00008 0.00000 0.00627 0.00619 1.92649 D16 1.44150 0.00016 0.00000 0.02664 0.02629 1.46779 D17 1.92563 0.00116 0.00000 0.02544 0.02471 1.95034 D18 -2.05220 0.00023 0.00000 -0.00470 -0.00495 -2.05715 D19 -1.56807 0.00124 0.00000 -0.00590 -0.00652 -1.57460 D20 -1.05941 -0.00086 0.00000 0.00545 0.00604 -1.05337 D21 3.13471 -0.00013 0.00000 0.00044 0.00145 3.13616 D22 0.16437 0.00147 0.00000 0.06452 0.06509 0.22946 D23 2.17618 0.00235 0.00000 0.07383 0.07187 2.24805 D24 0.11388 -0.00016 0.00000 -0.00684 -0.00674 0.10713 D25 1.76925 0.00028 0.00000 0.01231 0.01259 1.78185 D26 -1.71395 -0.00025 0.00000 -0.01497 -0.01494 -1.72889 D27 1.42068 0.00121 0.00000 0.02207 0.02270 1.44338 D28 -1.43271 0.00032 0.00000 -0.01108 -0.01048 -1.44319 D29 -2.88183 0.00023 0.00000 0.03282 0.03328 -2.84855 D30 0.54797 -0.00065 0.00000 -0.00034 0.00009 0.54807 D31 -0.10016 -0.00029 0.00000 0.00512 0.00538 -0.09479 D32 -2.95355 -0.00117 0.00000 -0.02803 -0.02781 -2.98136 D33 1.04884 -0.00058 0.00000 -0.00090 -0.00119 1.04765 D34 2.79713 0.00168 0.00000 0.07186 0.07200 2.86913 D35 -0.08264 0.00130 0.00000 0.05275 0.05375 -0.02889 D36 -1.80597 -0.00161 0.00000 -0.03560 -0.03573 -1.84170 D37 -0.05767 0.00066 0.00000 0.03716 0.03746 -0.02021 D38 -2.93744 0.00027 0.00000 0.01805 0.01921 -2.91824 D39 -0.56867 0.00080 0.00000 0.02234 0.02181 -0.54686 D40 2.95984 0.00083 0.00000 0.02691 0.02597 2.98581 D41 2.83682 0.00035 0.00000 0.00306 0.00327 2.84008 D42 0.08214 0.00038 0.00000 0.00763 0.00742 0.08956 Item Value Threshold Converged? Maximum Force 0.006399 0.000450 NO RMS Force 0.002122 0.000300 NO Maximum Displacement 0.195435 0.001800 NO RMS Displacement 0.048897 0.001200 NO Predicted change in Energy=-3.389273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487671 -0.718968 0.297173 2 1 0 1.792037 -0.198193 1.179943 3 1 0 2.251438 -0.835164 -0.448626 4 6 0 0.415350 -1.562562 0.315989 5 1 0 0.346986 -2.359718 -0.399756 6 1 0 -0.158488 -1.689628 1.209800 7 6 0 0.842995 1.238078 -0.566348 8 1 0 0.798275 0.689798 -1.483321 9 1 0 1.711110 1.860539 -0.452523 10 6 0 -0.277197 1.486604 0.168170 11 1 0 -0.240339 2.255101 0.918741 12 6 0 -1.368336 0.600533 0.200881 13 1 0 -2.091176 0.731830 0.985656 14 6 0 -1.402896 -0.553153 -0.521641 15 1 0 -0.909607 -0.633307 -1.468130 16 1 0 -2.187315 -1.269017 -0.360068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069172 0.000000 3 H 1.073805 1.808043 0.000000 4 C 1.364506 2.122071 2.117773 0.000000 5 H 2.116349 3.042337 2.439998 1.073509 0.000000 6 H 2.117760 2.455568 3.047659 1.069735 1.815267 7 C 2.234123 2.452159 2.509164 2.967319 3.635645 8 H 2.372772 2.978098 2.346867 2.908139 3.267618 9 H 2.695520 2.628663 2.749324 3.739950 4.435560 10 C 2.827711 2.853761 3.487841 3.130317 3.937809 11 H 3.495348 3.196471 4.198617 3.920177 4.835281 12 C 3.147560 3.403598 3.947891 2.806023 3.473641 13 H 3.922623 3.997753 4.834349 3.463432 4.173927 14 C 3.008876 3.637167 3.665927 2.241997 2.518059 15 H 2.978352 3.807952 3.327513 2.408757 2.387666 16 H 3.773598 4.399266 4.460784 2.705012 2.759326 6 7 8 9 10 6 H 0.000000 7 C 3.567790 0.000000 8 H 3.718865 1.069323 0.000000 9 H 4.343086 1.074261 1.807331 0.000000 10 C 3.344777 1.362392 2.125786 2.116235 0.000000 11 H 3.956299 2.100818 3.049393 2.417477 1.074850 12 C 2.779655 2.425920 2.745671 3.390802 1.405978 13 H 3.106281 3.357731 3.800861 4.218971 2.128024 14 C 2.416198 2.873070 2.704609 3.940523 2.429742 15 H 2.975114 2.717886 2.160486 3.757510 2.751626 16 H 2.599526 3.938382 3.743314 5.000038 3.394265 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 2.398005 1.074992 0.000000 14 C 3.363411 1.361699 2.096868 0.000000 15 H 3.806307 2.125651 3.046435 1.070327 0.000000 16 H 4.224391 2.116745 2.413215 1.074188 1.806784 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 1.580446 -0.600614 -0.230109 2 1 0 1.455216 -1.159246 -1.133090 3 1 0 2.131627 -1.102630 0.542703 4 6 0 1.485961 0.760616 -0.229560 5 1 0 1.984248 1.332879 0.529814 6 1 0 1.251263 1.287836 -1.130276 7 6 0 -0.352682 -1.452014 0.497516 8 1 0 -0.035141 -1.068016 1.443648 9 1 0 -0.223367 -2.511036 0.371868 10 6 0 -1.241417 -0.774813 -0.282011 11 1 0 -1.737461 -1.303845 -1.075338 12 6 0 -1.316254 0.629126 -0.293352 13 1 0 -1.848695 1.091398 -1.104783 14 6 0 -0.532214 1.415441 0.494821 15 1 0 -0.201698 1.085992 1.458056 16 1 0 -0.519036 2.480220 0.353569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727434 3.6376318 2.3378907 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 227.2487770876 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= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998260 0.003527 0.001039 -0.058847 Ang= 6.76 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=4724182. 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) = -231.602865688 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0016 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 0.001709055 -0.007215487 0.002854807 2 1 -0.000391991 -0.000321695 0.001095265 3 1 -0.000455527 0.000366034 -0.000661905 4 6 0.006941096 -0.004405979 0.005705519 5 1 -0.001917222 0.000952842 -0.000957787 6 1 0.002805096 -0.002809668 0.000998793 7 6 -0.005926008 0.006623540 -0.003641107 8 1 -0.000369397 -0.000397321 -0.000568090 9 1 -0.000005640 -0.000163190 -0.000095465 10 6 0.001309664 -0.000830298 0.000438923 11 1 -0.000062154 0.000091479 -0.000171951 12 6 -0.001650583 -0.000460295 -0.001175917 13 1 -0.000261023 0.000884277 -0.000284584 14 6 -0.003555343 0.007924800 -0.004175300 15 1 0.001421296 -0.000079931 0.000163057 16 1 0.000408681 -0.000159109 0.000475744 ------------------------------------------------------------------- Cartesian Forces: Max 0.007924800 RMS 0.002828105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005179912 RMS 0.001461913 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00918 0.00328 0.00748 0.01235 0.01796 Eigenvalues --- 0.01923 0.02138 0.02271 0.02366 0.02499 Eigenvalues --- 0.02630 0.02795 0.03606 0.03864 0.04557 Eigenvalues --- 0.04631 0.06443 0.06620 0.08042 0.08635 Eigenvalues --- 0.08955 0.09535 0.10892 0.13066 0.14015 Eigenvalues --- 0.14782 0.16697 0.17649 0.27961 0.30234 Eigenvalues --- 0.35456 0.37979 0.39171 0.39290 0.39574 Eigenvalues --- 0.39649 0.39884 0.40062 0.40281 0.62103 Eigenvalues --- 0.65939 0.70528 Eigenvectors required to have negative eigenvalues: D39 D30 A28 D34 D4 1 -0.31733 0.28073 0.27772 -0.26149 0.24809 R4 A3 A7 D26 D9 1 -0.23734 0.19591 -0.18933 -0.17151 -0.16847 RFO step: Lambda0=4.812055519D-03 Lambda=-3.11513441D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03868214 RMS(Int)= 0.00152724 Iteration 2 RMS(Cart)= 0.00137521 RMS(Int)= 0.00066249 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00066249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02044 -0.00025 0.00000 0.00116 0.00145 2.02189 R2 2.02920 0.00010 0.00000 -0.00047 -0.00047 2.02872 R3 2.57854 -0.00297 0.00000 0.02178 0.02174 2.60028 R4 4.48389 0.00398 0.00000 -0.01124 -0.01026 4.47363 R5 4.63391 0.00411 0.00000 0.03748 0.03692 4.67083 R6 2.02864 0.00005 0.00000 0.00009 0.00009 2.02873 R7 2.02151 -0.00271 0.00000 -0.00120 -0.00086 2.02064 R8 5.25279 0.00473 0.00000 0.15386 0.15376 5.40654 R9 4.56595 0.00518 0.00000 0.08081 0.08076 4.64671 R10 2.02073 0.00058 0.00000 0.00107 0.00043 2.02116 R11 2.03006 -0.00011 0.00000 0.00011 0.00011 2.03017 R12 2.57455 -0.00182 0.00000 0.01660 0.01647 2.59102 R13 2.03117 -0.00006 0.00000 -0.00073 -0.00073 2.03044 R14 2.65691 -0.00146 0.00000 -0.03303 -0.03300 2.62392 R15 2.03144 0.00008 0.00000 -0.00064 -0.00064 2.03080 R16 2.57324 -0.00358 0.00000 0.01488 0.01463 2.58786 R17 2.02262 0.00052 0.00000 0.00193 0.00193 2.02455 R18 2.02992 -0.00012 0.00000 -0.00044 -0.00044 2.02948 A1 2.00830 0.00016 0.00000 -0.00632 -0.00645 2.00185 A2 2.11001 0.00054 0.00000 -0.01147 -0.01404 2.09598 A3 1.99663 -0.00173 0.00000 0.08729 0.08766 2.08429 A4 2.09629 -0.00005 0.00000 -0.00920 -0.00943 2.08686 A5 1.31784 0.00049 0.00000 -0.02236 -0.02228 1.29555 A6 1.72044 -0.00034 0.00000 -0.00242 -0.00260 1.71784 A7 1.14519 0.00187 0.00000 -0.08147 -0.08135 1.06384 A8 2.09433 0.00037 0.00000 -0.00936 -0.00990 2.08442 A9 2.10194 0.00161 0.00000 -0.00599 -0.00780 2.09414 A10 2.02052 -0.00109 0.00000 -0.01219 -0.01288 2.00764 A11 1.40234 0.00125 0.00000 -0.09249 -0.09182 1.31053 A12 1.18279 0.00093 0.00000 -0.10397 -0.10371 1.07909 A13 1.90345 -0.00202 0.00000 0.05228 0.05207 1.95551 A14 1.52195 -0.00001 0.00000 -0.02773 -0.02774 1.49421 A15 1.61193 0.00089 0.00000 0.03212 0.03248 1.64441 A16 2.00617 0.00014 0.00000 -0.00380 -0.00361 2.00256 A17 2.11937 0.00058 0.00000 -0.01505 -0.01717 2.10220 A18 2.09626 -0.00035 0.00000 -0.00306 -0.00310 2.09316 A19 1.21194 0.00192 0.00000 -0.06015 -0.06055 1.15139 A20 2.06998 0.00059 0.00000 0.00224 0.00234 2.07233 A21 2.13611 -0.00147 0.00000 -0.02868 -0.02989 2.10623 A22 2.04987 0.00099 0.00000 0.01762 0.01794 2.06781 A23 1.76185 0.00028 0.00000 0.00454 0.00411 1.76596 A24 1.69947 0.00012 0.00000 -0.02978 -0.02915 1.67032 A25 2.05088 0.00043 0.00000 0.01534 0.01526 2.06614 A26 2.14278 -0.00157 0.00000 -0.03144 -0.03235 2.11042 A27 2.06436 0.00137 0.00000 0.00635 0.00631 2.07068 A28 1.94024 -0.00041 0.00000 0.07961 0.08007 2.02032 A29 1.52563 -0.00132 0.00000 -0.04897 -0.04926 1.47637 A30 2.11877 0.00082 0.00000 -0.01767 -0.01962 2.09916 A31 2.09826 -0.00107 0.00000 -0.00573 -0.00657 2.09169 A32 2.00386 0.00044 0.00000 -0.00212 -0.00217 2.00169 D1 1.59379 -0.00029 0.00000 0.01642 0.01604 1.60983 D2 -1.93690 0.00143 0.00000 -0.05862 -0.05894 -1.99583 D3 0.11435 -0.00019 0.00000 0.00801 0.00886 0.12321 D4 -2.70548 -0.00224 0.00000 0.07976 0.07947 -2.62601 D5 0.03665 0.00011 0.00000 -0.00221 -0.00248 0.03417 D6 0.02763 -0.00037 0.00000 0.00156 0.00145 0.02908 D7 2.76976 0.00197 0.00000 -0.08040 -0.08050 2.68926 D8 1.39181 0.00000 0.00000 -0.02595 -0.02592 1.36589 D9 -2.14925 0.00234 0.00000 -0.10792 -0.10787 -2.25712 D10 -0.25736 0.00025 0.00000 -0.01656 -0.01796 -0.27532 D11 -2.19993 -0.00029 0.00000 0.00782 0.00776 -2.19217 D12 2.00608 -0.00033 0.00000 0.01745 0.01744 2.02352 D13 -0.24644 0.00025 0.00000 -0.01136 -0.01206 -0.25850 D14 -2.26157 0.00032 0.00000 -0.00312 -0.00308 -2.26465 D15 1.92649 0.00070 0.00000 0.00153 0.00215 1.92864 D16 1.46779 -0.00082 0.00000 0.04135 0.04033 1.50812 D17 1.95034 -0.00262 0.00000 0.03438 0.03490 1.98524 D18 -2.05715 0.00172 0.00000 -0.03675 -0.03760 -2.09474 D19 -1.57460 -0.00009 0.00000 -0.04373 -0.04303 -1.61762 D20 -1.05337 0.00062 0.00000 -0.02228 -0.02257 -1.07594 D21 3.13616 0.00006 0.00000 -0.03072 -0.03104 3.10511 D22 0.22946 -0.00123 0.00000 0.00386 0.00582 0.23527 D23 2.24805 -0.00135 0.00000 -0.00758 -0.00838 2.23967 D24 0.10713 -0.00020 0.00000 0.00364 0.00368 0.11081 D25 1.78185 -0.00117 0.00000 -0.00403 -0.00442 1.77743 D26 -1.72889 -0.00018 0.00000 -0.06771 -0.06744 -1.79633 D27 1.44338 0.00031 0.00000 -0.02818 -0.02813 1.41525 D28 -1.44319 -0.00034 0.00000 0.00964 0.00935 -1.43384 D29 -2.84855 -0.00134 0.00000 0.05261 0.05191 -2.79664 D30 0.54807 -0.00200 0.00000 0.09042 0.08939 0.63746 D31 -0.09479 -0.00019 0.00000 -0.01463 -0.01468 -0.10946 D32 -2.98136 -0.00085 0.00000 0.02318 0.02281 -2.95855 D33 1.04765 0.00026 0.00000 -0.02498 -0.02550 1.02215 D34 2.86913 0.00071 0.00000 -0.05222 -0.05240 2.81673 D35 -0.02889 -0.00060 0.00000 -0.00707 -0.00729 -0.03618 D36 -1.84170 -0.00034 0.00000 0.01445 0.01402 -1.82768 D37 -0.02021 0.00011 0.00000 -0.01279 -0.01288 -0.03310 D38 -2.91824 -0.00120 0.00000 0.03236 0.03223 -2.88601 D39 -0.54686 0.00133 0.00000 -0.10237 -0.10171 -0.64857 D40 2.98581 0.00069 0.00000 -0.02510 -0.02483 2.96098 D41 2.84008 0.00014 0.00000 -0.05802 -0.05765 2.78243 D42 0.08956 -0.00050 0.00000 0.01925 0.01923 0.10879 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.159054 0.001800 NO RMS Displacement 0.039189 0.001200 NO Predicted change in Energy= 7.056194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457230 -0.686655 0.299010 2 1 0 1.806082 -0.231976 1.202523 3 1 0 2.204340 -0.800143 -0.463530 4 6 0 0.381822 -1.544562 0.328993 5 1 0 0.316891 -2.334509 -0.395087 6 1 0 -0.125814 -1.733148 1.251001 7 6 0 0.832364 1.198427 -0.562444 8 1 0 0.756100 0.685737 -1.498005 9 1 0 1.716540 1.798057 -0.449155 10 6 0 -0.294050 1.497249 0.159939 11 1 0 -0.239809 2.268690 0.905865 12 6 0 -1.367821 0.617573 0.194137 13 1 0 -2.088688 0.721910 0.984289 14 6 0 -1.345840 -0.547851 -0.524659 15 1 0 -0.895693 -0.574603 -1.496481 16 1 0 -2.103147 -1.291426 -0.360457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069938 0.000000 3 H 1.073555 1.804759 0.000000 4 C 1.376011 2.124725 2.122221 0.000000 5 H 2.120747 3.031616 2.433398 1.073557 0.000000 6 H 2.123079 2.447057 3.039692 1.069279 1.807548 7 C 2.164739 2.471698 2.426187 2.919184 3.574263 8 H 2.367341 3.039327 2.318486 2.907273 3.245184 9 H 2.607832 2.618605 2.643634 3.682402 4.363490 10 C 2.802813 2.913376 3.450895 3.120575 3.919652 11 H 3.461542 3.244535 4.155339 3.906417 4.815790 12 C 3.113346 3.436894 3.899074 2.784647 3.449671 13 H 3.876493 4.015814 4.779426 3.416098 4.126886 14 C 2.924876 3.607984 3.559658 2.169555 2.444097 15 H 2.961856 3.834267 3.275371 2.430065 2.404307 16 H 3.671094 4.341361 4.336637 2.591233 2.635490 6 7 8 9 10 6 H 0.000000 7 C 3.577823 0.000000 8 H 3.766406 1.069551 0.000000 9 H 4.330613 1.074317 1.805488 0.000000 10 C 3.413822 1.371110 2.123710 2.122252 0.000000 11 H 4.018310 2.109728 3.045679 2.425876 1.074463 12 C 2.861020 2.398045 2.716437 3.364617 1.388518 13 H 3.154571 3.339461 3.775700 4.206259 2.121657 14 C 2.458935 2.792041 2.624366 3.858388 2.399452 15 H 3.079545 2.646175 2.077711 3.681056 2.719976 16 H 2.588776 3.854529 3.657661 4.913530 3.364572 11 12 13 14 15 11 H 0.000000 12 C 2.122535 0.000000 13 H 2.411852 1.074652 0.000000 14 C 3.347030 1.369439 2.107378 0.000000 15 H 3.779652 2.121880 3.042763 1.071348 0.000000 16 H 4.213078 2.119565 2.421172 1.073955 1.806192 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 1.504910 -0.689498 -0.228688 2 1 0 1.431657 -1.230303 -1.148976 3 1 0 2.007735 -1.214482 0.561299 4 6 0 1.501679 0.686495 -0.234954 5 1 0 2.025431 1.218724 0.536371 6 1 0 1.394386 1.216455 -1.157444 7 6 0 -0.410583 -1.396442 0.490488 8 1 0 -0.124025 -1.032508 1.454530 9 1 0 -0.316242 -2.459211 0.364870 10 6 0 -1.297383 -0.692263 -0.282597 11 1 0 -1.811925 -1.204198 -1.074833 12 6 0 -1.282375 0.696144 -0.291614 13 1 0 -1.759780 1.206866 -1.107779 14 6 0 -0.412006 1.395578 0.501238 15 1 0 -0.176659 1.044303 1.485618 16 1 0 -0.296032 2.454278 0.363098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4962022 3.7015239 2.4058094 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 228.9289438198 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 -0.001647 -0.000686 0.029432 Ang= -3.38 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=4724295. 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) = -231.602970182 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0016 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 0.005512470 0.012381226 -0.004889977 2 1 -0.000099625 0.000447670 0.001175018 3 1 0.001269261 -0.002417334 0.000963818 4 6 -0.012972805 -0.001218317 -0.005949249 5 1 0.000333744 -0.000926835 0.000238925 6 1 0.000720620 -0.001306695 0.001789786 7 6 0.009359566 -0.005563794 -0.000237784 8 1 0.000409354 0.000488834 -0.001747216 9 1 -0.000772074 0.001599228 -0.001559537 10 6 -0.005854476 -0.001617111 0.007338053 11 1 -0.000950325 0.000813704 -0.000699012 12 6 0.001585693 0.007679981 0.006086699 13 1 -0.001419333 0.001957188 -0.001420374 14 6 0.003384478 -0.011765547 0.000374667 15 1 0.001360604 -0.001611380 0.000129686 16 1 -0.001867154 0.001059181 -0.001593502 ------------------------------------------------------------------- Cartesian Forces: Max 0.012972805 RMS 0.004372474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011402964 RMS 0.002279526 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04365 0.00648 0.01201 0.01367 0.01811 Eigenvalues --- 0.01900 0.02168 0.02252 0.02388 0.02524 Eigenvalues --- 0.02617 0.02774 0.03559 0.03793 0.04505 Eigenvalues --- 0.04711 0.06278 0.06827 0.07785 0.08520 Eigenvalues --- 0.08923 0.09450 0.10608 0.12932 0.13967 Eigenvalues --- 0.14622 0.16663 0.17619 0.27709 0.29663 Eigenvalues --- 0.35150 0.37926 0.39164 0.39288 0.39566 Eigenvalues --- 0.39645 0.39880 0.40058 0.40280 0.61791 Eigenvalues --- 0.65742 0.70329 Eigenvectors required to have negative eigenvalues: D39 D9 D30 D4 A3 1 0.27917 0.26998 -0.25780 -0.25592 -0.24354 A7 D7 A12 A11 R4 1 0.22905 0.22762 0.21939 0.19328 0.19048 RFO step: Lambda0=1.220331601D-03 Lambda=-1.92768054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03161148 RMS(Int)= 0.00096340 Iteration 2 RMS(Cart)= 0.00093794 RMS(Int)= 0.00032204 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00032204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02189 0.00201 0.00000 0.00329 0.00332 2.02521 R2 2.02872 0.00045 0.00000 0.00099 0.00099 2.02972 R3 2.60028 0.01140 0.00000 0.00390 0.00373 2.60401 R4 4.47363 -0.00258 0.00000 0.03611 0.03608 4.50970 R5 4.67083 -0.00268 0.00000 0.02685 0.02682 4.69765 R6 2.02873 0.00050 0.00000 0.00110 0.00110 2.02983 R7 2.02064 0.00425 0.00000 0.00250 0.00235 2.02300 R8 5.40654 0.00006 0.00000 0.05104 0.05104 5.45759 R9 4.64671 -0.00518 0.00000 0.03443 0.03448 4.68119 R10 2.02116 0.00138 0.00000 0.00625 0.00619 2.02735 R11 2.03017 0.00009 0.00000 -0.00011 -0.00011 2.03006 R12 2.59102 0.00822 0.00000 -0.00507 -0.00494 2.58608 R13 2.03044 0.00005 0.00000 0.00015 0.00015 2.03059 R14 2.62392 -0.00065 0.00000 0.00616 0.00634 2.63026 R15 2.03080 0.00010 0.00000 -0.00027 -0.00027 2.03053 R16 2.58786 0.01001 0.00000 -0.00105 -0.00100 2.58687 R17 2.02455 0.00049 0.00000 -0.00164 -0.00164 2.02291 R18 2.02948 0.00034 0.00000 0.00134 0.00134 2.03082 A1 2.00185 0.00038 0.00000 0.00950 0.00955 2.01140 A2 2.09598 -0.00124 0.00000 0.00132 0.00124 2.09722 A3 2.08429 0.00151 0.00000 -0.03671 -0.03664 2.04765 A4 2.08686 -0.00003 0.00000 -0.00410 -0.00414 2.08272 A5 1.29555 0.00042 0.00000 0.01503 0.01519 1.31074 A6 1.71784 0.00021 0.00000 0.00929 0.00904 1.72687 A7 1.06384 -0.00159 0.00000 0.03655 0.03647 1.10031 A8 2.08442 0.00075 0.00000 0.00379 0.00385 2.08828 A9 2.09414 -0.00152 0.00000 0.01625 0.01598 2.11012 A10 2.00764 -0.00004 0.00000 -0.01016 -0.01024 1.99740 A11 1.31053 -0.00125 0.00000 0.00323 0.00325 1.31378 A12 1.07909 -0.00244 0.00000 0.01488 0.01477 1.09385 A13 1.95551 0.00179 0.00000 -0.02827 -0.02837 1.92714 A14 1.49421 0.00117 0.00000 0.05194 0.05202 1.54623 A15 1.64441 -0.00100 0.00000 -0.03204 -0.03200 1.61242 A16 2.00256 -0.00044 0.00000 -0.00516 -0.00475 1.99781 A17 2.10220 -0.00077 0.00000 0.00894 0.00815 2.11036 A18 2.09316 0.00048 0.00000 0.00158 0.00179 2.09495 A19 1.15139 -0.00174 0.00000 0.03232 0.03226 1.18365 A20 2.07233 0.00021 0.00000 0.01091 0.01007 2.08240 A21 2.10623 0.00153 0.00000 0.01094 0.01037 2.11660 A22 2.06781 -0.00135 0.00000 -0.00324 -0.00422 2.06359 A23 1.76596 0.00049 0.00000 -0.00017 -0.00015 1.76581 A24 1.67032 0.00220 0.00000 0.06494 0.06483 1.73515 A25 2.06614 -0.00080 0.00000 0.00387 0.00289 2.06904 A26 2.11042 0.00062 0.00000 0.01134 0.01088 2.12130 A27 2.07068 0.00034 0.00000 0.00301 0.00209 2.07277 A28 2.02032 -0.00184 0.00000 -0.08174 -0.08127 1.93904 A29 1.47637 0.00224 0.00000 0.04785 0.04801 1.52438 A30 2.09916 0.00080 0.00000 0.02177 0.02145 2.12061 A31 2.09169 -0.00032 0.00000 -0.00725 -0.00771 2.08398 A32 2.00169 -0.00056 0.00000 -0.00421 -0.00374 1.99796 D1 1.60983 0.00155 0.00000 -0.00236 -0.00248 1.60735 D2 -1.99583 -0.00039 0.00000 0.01143 0.01147 -1.98436 D3 0.12321 0.00022 0.00000 -0.01051 -0.01020 0.11302 D4 -2.62601 0.00126 0.00000 -0.04690 -0.04703 -2.67304 D5 0.03417 -0.00062 0.00000 -0.02670 -0.02671 0.00746 D6 0.02908 -0.00069 0.00000 -0.02879 -0.02884 0.00023 D7 2.68926 -0.00257 0.00000 -0.00859 -0.00852 2.68073 D8 1.36589 -0.00009 0.00000 -0.00649 -0.00660 1.35929 D9 -2.25712 -0.00197 0.00000 0.01372 0.01372 -2.24339 D10 -0.27532 -0.00011 0.00000 0.02157 0.02105 -0.25427 D11 -2.19217 -0.00061 0.00000 -0.00042 -0.00039 -2.19256 D12 2.02352 -0.00054 0.00000 0.00585 0.00559 2.02910 D13 -0.25850 -0.00009 0.00000 0.01868 0.01838 -0.24012 D14 -2.26465 -0.00028 0.00000 0.00586 0.00603 -2.25862 D15 1.92864 -0.00086 0.00000 0.00066 0.00147 1.93011 D16 1.50812 -0.00018 0.00000 -0.01388 -0.01392 1.49419 D17 1.98524 0.00209 0.00000 -0.01600 -0.01614 1.96910 D18 -2.09474 -0.00175 0.00000 0.00877 0.00867 -2.08607 D19 -1.61762 0.00052 0.00000 0.00664 0.00645 -1.61117 D20 -1.07594 -0.00188 0.00000 0.00858 0.00896 -1.06698 D21 3.10511 -0.00179 0.00000 -0.01413 -0.01422 3.09090 D22 0.23527 0.00057 0.00000 0.01698 0.01784 0.25312 D23 2.23967 0.00082 0.00000 0.02589 0.02499 2.26466 D24 0.11081 0.00020 0.00000 -0.00792 -0.00783 0.10298 D25 1.77743 0.00229 0.00000 0.03737 0.03739 1.81482 D26 -1.79633 0.00066 0.00000 0.05038 0.05029 -1.74604 D27 1.41525 0.00095 0.00000 0.05258 0.05283 1.46808 D28 -1.43384 -0.00035 0.00000 -0.01902 -0.01920 -1.45304 D29 -2.79664 0.00211 0.00000 -0.00130 -0.00107 -2.79770 D30 0.63746 0.00082 0.00000 -0.07289 -0.07310 0.56436 D31 -0.10946 0.00015 0.00000 0.01088 0.01107 -0.09839 D32 -2.95855 -0.00114 0.00000 -0.06072 -0.06096 -3.01951 D33 1.02215 0.00022 0.00000 0.03354 0.03351 1.05566 D34 2.81673 0.00286 0.00000 0.11148 0.11160 2.92834 D35 -0.03618 0.00220 0.00000 0.03962 0.03962 0.00344 D36 -1.82768 -0.00133 0.00000 -0.04019 -0.04008 -1.86776 D37 -0.03310 0.00131 0.00000 0.03775 0.03801 0.00492 D38 -2.88601 0.00065 0.00000 -0.03411 -0.03397 -2.91998 D39 -0.64857 0.00112 0.00000 0.07432 0.07458 -0.57399 D40 2.96098 0.00148 0.00000 0.05042 0.05046 3.01143 D41 2.78243 0.00064 0.00000 0.00213 0.00231 2.78474 D42 0.10879 0.00100 0.00000 -0.02177 -0.02181 0.08698 Item Value Threshold Converged? Maximum Force 0.011403 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.116986 0.001800 NO RMS Displacement 0.031599 0.001200 NO Predicted change in Energy=-3.872864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470217 -0.708778 0.297411 2 1 0 1.803044 -0.228765 1.195935 3 1 0 2.219695 -0.828578 -0.462577 4 6 0 0.398553 -1.574371 0.330993 5 1 0 0.324665 -2.357196 -0.400786 6 1 0 -0.118461 -1.773951 1.246900 7 6 0 0.831809 1.229573 -0.567474 8 1 0 0.756548 0.695804 -1.495042 9 1 0 1.697828 1.859964 -0.485916 10 6 0 -0.281020 1.493987 0.183839 11 1 0 -0.246199 2.278175 0.917647 12 6 0 -1.361542 0.616952 0.208121 13 1 0 -2.121248 0.758677 0.954668 14 6 0 -1.355912 -0.546421 -0.513300 15 1 0 -0.855262 -0.617071 -1.456850 16 1 0 -2.152208 -1.255231 -0.377627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071696 0.000000 3 H 1.074081 1.812191 0.000000 4 C 1.377985 2.128703 2.121913 0.000000 5 H 2.125335 3.043902 2.435494 1.074139 0.000000 6 H 2.135421 2.466248 3.046804 1.070524 1.803165 7 C 2.216483 2.485892 2.484595 2.976080 3.626278 8 H 2.386433 3.031722 2.351706 2.935346 3.271808 9 H 2.695152 2.683743 2.738822 3.761663 4.435906 10 C 2.816364 2.887133 3.473577 3.146155 3.942113 11 H 3.500381 3.249860 4.199710 3.949934 4.852918 12 C 3.128001 3.421347 3.919776 2.813348 3.472695 13 H 3.934977 4.053804 4.834434 3.490198 4.186695 14 C 2.944591 3.605744 3.587080 2.201740 2.473035 15 H 2.914394 3.775532 3.238622 2.384294 2.352772 16 H 3.725084 4.378784 4.393493 2.666529 2.711044 6 7 8 9 10 6 H 0.000000 7 C 3.635398 0.000000 8 H 3.792568 1.072826 0.000000 9 H 4.416661 1.074260 1.805440 0.000000 10 C 3.440340 1.368494 2.128917 2.120932 0.000000 11 H 4.067487 2.113588 3.054581 2.433954 1.074541 12 C 2.888031 2.405751 2.719060 3.374391 1.391872 13 H 3.242030 3.355474 3.779781 4.227702 2.126334 14 C 2.477179 2.818370 2.639967 3.888028 2.409286 15 H 3.031750 2.654673 2.079190 3.687368 2.734626 16 H 2.654107 3.887756 3.676413 4.953680 3.372653 11 12 13 14 15 11 H 0.000000 12 C 2.122988 0.000000 13 H 2.413722 1.074510 0.000000 14 C 3.355207 1.368911 2.108069 0.000000 15 H 3.793632 2.133369 3.051365 1.070480 0.000000 16 H 4.218479 2.115023 2.414911 1.074666 1.803896 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 1.491149 -0.752756 -0.230195 2 1 0 1.359109 -1.287583 -1.149466 3 1 0 1.979134 -1.301994 0.553296 4 6 0 1.559926 0.623507 -0.233615 5 1 0 2.099288 1.130519 0.544718 6 1 0 1.476318 1.175877 -1.146806 7 6 0 -0.503032 -1.394405 0.493909 8 1 0 -0.177960 -1.036589 1.451642 9 1 0 -0.495822 -2.463857 0.392640 10 6 0 -1.321997 -0.636882 -0.298701 11 1 0 -1.885322 -1.113091 -1.080064 12 6 0 -1.249822 0.753103 -0.292320 13 1 0 -1.762375 1.297444 -1.064041 14 6 0 -0.356356 1.420135 0.501848 15 1 0 -0.066459 1.039594 1.459489 16 1 0 -0.245123 2.483475 0.393035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4476690 3.6331096 2.3633905 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 227.7127370574 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.001707 0.000630 0.022889 Ang= -2.63 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) = -231.603048595 A.U. after 12 cycles NFock= 12 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 0.000264051 -0.001703619 0.001313573 2 1 -0.000326251 -0.000470621 -0.000648059 3 1 0.000113148 0.000377673 0.000339948 4 6 0.000030894 0.000921261 -0.001725115 5 1 0.000347537 0.000464386 -0.000572323 6 1 0.001163306 0.001239714 0.001112332 7 6 0.001299191 -0.001379267 -0.001664319 8 1 -0.000264485 0.001084745 0.001290602 9 1 0.000485620 -0.000631757 0.000750001 10 6 -0.001044532 0.001343338 -0.000124870 11 1 0.000702112 -0.000001483 -0.000210975 12 6 -0.002172933 0.001016705 -0.000601476 13 1 0.000494463 -0.000069145 0.000398032 14 6 -0.001688530 -0.002581599 0.000608386 15 1 0.000256665 0.000837604 0.000023140 16 1 0.000339744 -0.000447936 -0.000288876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581599 RMS 0.000977139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680825 RMS 0.000661271 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04338 0.00603 0.01104 0.01319 0.01783 Eigenvalues --- 0.01945 0.02194 0.02263 0.02476 0.02530 Eigenvalues --- 0.02683 0.02857 0.03637 0.03820 0.04555 Eigenvalues --- 0.05232 0.06348 0.06931 0.07884 0.08708 Eigenvalues --- 0.09001 0.09478 0.10773 0.13045 0.14095 Eigenvalues --- 0.14897 0.16839 0.17770 0.27949 0.29963 Eigenvalues --- 0.35304 0.37967 0.39168 0.39288 0.39575 Eigenvalues --- 0.39647 0.39882 0.40062 0.40281 0.61788 Eigenvalues --- 0.65833 0.70381 Eigenvectors required to have negative eigenvalues: D39 D9 D4 D30 A3 1 -0.27782 -0.27495 0.25793 0.25481 0.24221 D7 A7 A12 A11 R4 1 -0.23331 -0.22832 -0.22231 -0.19892 -0.18878 RFO step: Lambda0=8.621551619D-06 Lambda=-4.57066246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01827170 RMS(Int)= 0.00022358 Iteration 2 RMS(Cart)= 0.00023541 RMS(Int)= 0.00009783 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02521 -0.00101 0.00000 -0.00145 -0.00132 2.02389 R2 2.02972 -0.00020 0.00000 -0.00052 -0.00052 2.02919 R3 2.60401 -0.00159 0.00000 -0.00884 -0.00881 2.59520 R4 4.50970 -0.00018 0.00000 0.00811 0.00803 4.51774 R5 4.69765 0.00013 0.00000 0.01680 0.01667 4.71432 R6 2.02983 0.00003 0.00000 -0.00106 -0.00106 2.02877 R7 2.02300 0.00099 0.00000 -0.00161 -0.00176 2.02123 R8 5.45759 0.00004 0.00000 0.02361 0.02361 5.48119 R9 4.68119 0.00014 0.00000 0.00087 0.00106 4.68225 R10 2.02735 -0.00168 0.00000 -0.00613 -0.00608 2.02127 R11 2.03006 0.00008 0.00000 0.00014 0.00014 2.03020 R12 2.58608 0.00147 0.00000 0.00550 0.00554 2.59162 R13 2.03059 -0.00012 0.00000 -0.00014 -0.00014 2.03045 R14 2.63026 0.00166 0.00000 0.01519 0.01516 2.64542 R15 2.03053 -0.00008 0.00000 -0.00041 -0.00041 2.03012 R16 2.58687 0.00136 0.00000 0.00245 0.00242 2.58929 R17 2.02291 0.00004 0.00000 0.00022 0.00022 2.02314 R18 2.03082 0.00001 0.00000 -0.00076 -0.00076 2.03007 A1 2.01140 -0.00031 0.00000 0.00463 0.00454 2.01594 A2 2.09722 0.00016 0.00000 -0.01048 -0.01041 2.08681 A3 2.04765 0.00017 0.00000 0.00632 0.00620 2.05385 A4 2.08272 0.00025 0.00000 0.01206 0.01200 2.09472 A5 1.31074 0.00009 0.00000 0.00014 0.00029 1.31103 A6 1.72687 -0.00041 0.00000 -0.01284 -0.01298 1.71389 A7 1.10031 -0.00028 0.00000 -0.00421 -0.00421 1.09610 A8 2.08828 -0.00025 0.00000 0.00941 0.00946 2.09773 A9 2.11012 -0.00167 0.00000 -0.03183 -0.03194 2.07818 A10 1.99740 0.00161 0.00000 0.02458 0.02472 2.02212 A11 1.31378 0.00073 0.00000 0.01176 0.01165 1.32543 A12 1.09385 0.00105 0.00000 0.01429 0.01429 1.10814 A13 1.92714 0.00019 0.00000 0.00236 0.00231 1.92946 A14 1.54623 -0.00042 0.00000 -0.00584 -0.00574 1.54049 A15 1.61242 0.00007 0.00000 -0.00023 -0.00033 1.61209 A16 1.99781 0.00006 0.00000 0.00199 0.00193 1.99974 A17 2.11036 0.00013 0.00000 0.00018 0.00030 2.11066 A18 2.09495 -0.00014 0.00000 -0.00077 -0.00082 2.09413 A19 1.18365 -0.00006 0.00000 -0.00005 -0.00008 1.18357 A20 2.08240 -0.00113 0.00000 -0.00880 -0.00876 2.07364 A21 2.11660 0.00078 0.00000 0.01124 0.01123 2.12783 A22 2.06359 0.00023 0.00000 -0.00212 -0.00215 2.06144 A23 1.76581 -0.00136 0.00000 -0.02266 -0.02257 1.74324 A24 1.73515 0.00064 0.00000 0.02904 0.02896 1.76411 A25 2.06904 -0.00027 0.00000 -0.00513 -0.00497 2.06407 A26 2.12130 0.00035 0.00000 0.00017 -0.00001 2.12129 A27 2.07277 -0.00025 0.00000 0.00413 0.00413 2.07690 A28 1.93904 -0.00047 0.00000 -0.02388 -0.02396 1.91508 A29 1.52438 0.00099 0.00000 0.01693 0.01672 1.54111 A30 2.12061 -0.00110 0.00000 -0.01590 -0.01605 2.10456 A31 2.08398 0.00109 0.00000 0.01455 0.01458 2.09856 A32 1.99796 0.00009 0.00000 0.00215 0.00225 2.00020 D1 1.60735 -0.00008 0.00000 -0.00501 -0.00486 1.60249 D2 -1.98436 0.00019 0.00000 0.01263 0.01274 -1.97162 D3 0.11302 -0.00011 0.00000 -0.01014 -0.01013 0.10288 D4 -2.67304 0.00008 0.00000 -0.02600 -0.02590 -2.69894 D5 0.00746 -0.00028 0.00000 -0.01420 -0.01402 -0.00657 D6 0.00023 0.00022 0.00000 -0.00986 -0.00975 -0.00951 D7 2.68073 -0.00015 0.00000 0.00194 0.00212 2.68286 D8 1.35929 0.00011 0.00000 -0.01617 -0.01620 1.34310 D9 -2.24339 -0.00026 0.00000 -0.00437 -0.00432 -2.24772 D10 -0.25427 0.00006 0.00000 0.02205 0.02210 -0.23217 D11 -2.19256 0.00039 0.00000 0.01731 0.01735 -2.17521 D12 2.02910 0.00004 0.00000 0.00202 0.00205 2.03116 D13 -0.24012 0.00005 0.00000 0.02127 0.02127 -0.21884 D14 -2.25862 0.00013 0.00000 0.02111 0.02115 -2.23747 D15 1.93011 0.00029 0.00000 0.02208 0.02215 1.95227 D16 1.49419 0.00094 0.00000 0.01201 0.01207 1.50627 D17 1.96910 0.00129 0.00000 0.00839 0.00855 1.97764 D18 -2.08607 0.00019 0.00000 0.02043 0.02047 -2.06561 D19 -1.61117 0.00053 0.00000 0.01681 0.01694 -1.59423 D20 -1.06698 -0.00006 0.00000 -0.00731 -0.00734 -1.07432 D21 3.09090 0.00045 0.00000 -0.00437 -0.00420 3.08669 D22 0.25312 -0.00071 0.00000 -0.02115 -0.02093 0.23219 D23 2.26466 -0.00027 0.00000 -0.01510 -0.01515 2.24951 D24 0.10298 -0.00008 0.00000 -0.00946 -0.00943 0.09356 D25 1.81482 -0.00046 0.00000 -0.01429 -0.01419 1.80063 D26 -1.74604 -0.00038 0.00000 -0.01099 -0.01086 -1.75691 D27 1.46808 -0.00018 0.00000 0.00461 0.00476 1.47283 D28 -1.45304 0.00040 0.00000 0.00327 0.00344 -1.44960 D29 -2.79770 0.00015 0.00000 0.00738 0.00744 -2.79026 D30 0.56436 0.00073 0.00000 0.00604 0.00613 0.57049 D31 -0.09839 0.00028 0.00000 0.01153 0.01161 -0.08679 D32 -3.01951 0.00086 0.00000 0.01018 0.01029 -3.00922 D33 1.05566 -0.00079 0.00000 -0.01349 -0.01343 1.04223 D34 2.92834 -0.00099 0.00000 0.00508 0.00518 2.93352 D35 0.00344 -0.00002 0.00000 0.00903 0.00914 0.01258 D36 -1.86776 -0.00005 0.00000 -0.01398 -0.01391 -1.88167 D37 0.00492 -0.00024 0.00000 0.00460 0.00470 0.00962 D38 -2.91998 0.00072 0.00000 0.00855 0.00866 -2.91132 D39 -0.57399 -0.00080 0.00000 -0.00773 -0.00776 -0.58175 D40 3.01143 -0.00105 0.00000 -0.01053 -0.01043 3.00100 D41 2.78474 0.00017 0.00000 -0.00265 -0.00267 2.78207 D42 0.08698 -0.00008 0.00000 -0.00546 -0.00535 0.08164 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.058168 0.001800 NO RMS Displacement 0.018282 0.001200 NO Predicted change in Energy=-2.272960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483036 -0.714950 0.300337 2 1 0 1.791937 -0.242655 1.210584 3 1 0 2.244652 -0.815649 -0.449899 4 6 0 0.412807 -1.575454 0.312733 5 1 0 0.329887 -2.344685 -0.431567 6 1 0 -0.091689 -1.764110 1.236809 7 6 0 0.836884 1.223424 -0.567639 8 1 0 0.767402 0.693365 -1.494068 9 1 0 1.706198 1.847721 -0.474147 10 6 0 -0.283351 1.492410 0.176360 11 1 0 -0.244069 2.281309 0.904764 12 6 0 -1.379107 0.621677 0.205498 13 1 0 -2.138212 0.783985 0.948140 14 6 0 -1.379814 -0.553360 -0.499282 15 1 0 -0.873822 -0.624543 -1.440070 16 1 0 -2.172231 -1.265712 -0.362613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070996 0.000000 3 H 1.073804 1.813967 0.000000 4 C 1.373322 2.117662 2.124751 0.000000 5 H 2.126376 3.041839 2.450431 1.073580 0.000000 6 H 2.111273 2.421479 3.033653 1.069590 1.816115 7 C 2.219952 2.494712 2.480623 2.964560 3.606517 8 H 2.390684 3.039892 2.355776 2.921953 3.248088 9 H 2.686430 2.686138 2.717363 3.743016 4.412745 10 C 2.829828 2.896012 3.479962 3.148813 3.933056 11 H 3.510810 3.257183 4.197618 3.956843 4.849230 12 C 3.160288 3.436973 3.953110 2.837224 3.482214 13 H 3.972391 4.070496 4.870610 3.532477 4.217070 14 C 2.976812 3.616654 3.634279 2.217551 2.477197 15 H 2.931205 3.778634 3.277474 2.373175 2.329137 16 H 3.755505 4.385912 4.440611 2.689693 2.725717 6 7 8 9 10 6 H 0.000000 7 C 3.611598 0.000000 8 H 3.772918 1.069608 0.000000 9 H 4.382362 1.074334 1.803917 0.000000 10 C 3.430191 1.371428 2.129057 2.123137 0.000000 11 H 4.061883 2.110817 3.049432 2.427537 1.074466 12 C 2.900522 2.422902 2.738825 3.388836 1.399895 13 H 3.280911 3.367772 3.796734 4.234847 2.130263 14 C 2.477740 2.841723 2.674782 3.910153 2.417416 15 H 3.012644 2.665077 2.105567 3.701567 2.728184 16 H 2.671181 3.910576 3.709395 4.974748 3.386088 11 12 13 14 15 11 H 0.000000 12 C 2.128770 0.000000 13 H 2.414879 1.074292 0.000000 14 C 3.361043 1.370193 2.111561 0.000000 15 H 3.786662 2.125152 3.047324 1.070597 0.000000 16 H 4.231478 2.124625 2.433205 1.074266 1.804960 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 1.550963 -0.657747 -0.236644 2 1 0 1.444537 -1.178383 -1.166506 3 1 0 2.071072 -1.192464 0.535767 4 6 0 1.521533 0.715176 -0.221520 5 1 0 2.010155 1.257023 0.566024 6 1 0 1.398318 1.242550 -1.143864 7 6 0 -0.398163 -1.426664 0.496745 8 1 0 -0.094798 -1.052659 1.451812 9 1 0 -0.310860 -2.491667 0.385656 10 6 0 -1.277588 -0.725493 -0.287974 11 1 0 -1.810244 -1.246888 -1.061862 12 6 0 -1.314575 0.673912 -0.289527 13 1 0 -1.880600 1.166963 -1.058045 14 6 0 -0.460718 1.414346 0.485143 15 1 0 -0.139078 1.052409 1.439987 16 1 0 -0.417219 2.481929 0.373690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4250106 3.6069144 2.3376822 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 227.1393686268 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.001572 -0.000755 -0.033765 Ang= 3.88 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) = -231.603083004 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -0.000136272 -0.001761158 0.000033130 2 1 0.000560473 0.000351663 -0.000649847 3 1 -0.000193735 0.000586313 -0.000060239 4 6 0.002299548 -0.000174711 0.002270505 5 1 0.000005593 -0.000053571 0.000449531 6 1 -0.001354312 -0.001671540 -0.000040219 7 6 -0.004198166 0.001956391 0.001854893 8 1 -0.000264280 -0.000979484 -0.000485600 9 1 0.000020445 -0.000215741 0.000519387 10 6 0.000271729 -0.000869178 -0.002534751 11 1 0.000114195 -0.000222748 0.000280510 12 6 0.002450719 -0.000636998 -0.001417836 13 1 0.000596942 -0.000376451 0.000781341 14 6 -0.000487897 0.004214699 -0.001499472 15 1 0.000149432 -0.000145234 -0.000077699 16 1 0.000165586 -0.000002250 0.000576366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214699 RMS 0.001320785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767062 RMS 0.000832205 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05030 -0.00049 0.00835 0.01331 0.01859 Eigenvalues --- 0.01937 0.02197 0.02254 0.02518 0.02618 Eigenvalues --- 0.02799 0.02871 0.03658 0.03833 0.04545 Eigenvalues --- 0.05876 0.06380 0.06905 0.08063 0.08761 Eigenvalues --- 0.09470 0.09598 0.11324 0.13395 0.14551 Eigenvalues --- 0.15022 0.16972 0.17744 0.28163 0.30289 Eigenvalues --- 0.35425 0.37971 0.39170 0.39289 0.39588 Eigenvalues --- 0.39652 0.39883 0.40063 0.40282 0.62369 Eigenvalues --- 0.65823 0.70894 Eigenvectors required to have negative eigenvalues: D4 D39 D30 D9 R4 1 0.30474 -0.26659 0.24562 -0.22556 -0.22164 A28 A3 A7 A12 D7 1 0.21928 0.21030 -0.20490 -0.20141 -0.19619 RFO step: Lambda0=6.150127064D-05 Lambda=-5.00967196D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.04381548 RMS(Int)= 0.00278645 Iteration 2 RMS(Cart)= 0.00320444 RMS(Int)= 0.00041286 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00041285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02389 -0.00029 0.00000 0.00108 0.00119 2.02508 R2 2.02919 -0.00015 0.00000 0.00190 0.00190 2.03110 R3 2.59520 -0.00073 0.00000 -0.01434 -0.01419 2.58101 R4 4.51774 0.00073 0.00000 -0.03510 -0.03488 4.48286 R5 4.71432 0.00034 0.00000 -0.05763 -0.05782 4.65651 R6 2.02877 -0.00027 0.00000 0.00066 0.00066 2.02944 R7 2.02123 -0.00099 0.00000 -0.00421 -0.00413 2.01710 R8 5.48119 0.00056 0.00000 -0.22414 -0.22435 5.25685 R9 4.68225 0.00159 0.00000 -0.08682 -0.08656 4.59569 R10 2.02127 0.00100 0.00000 -0.00325 -0.00333 2.01793 R11 2.03020 -0.00006 0.00000 0.00102 0.00102 2.03122 R12 2.59162 -0.00377 0.00000 -0.00312 -0.00320 2.58842 R13 2.03045 0.00003 0.00000 0.00052 0.00052 2.03097 R14 2.64542 -0.00296 0.00000 0.01769 0.01754 2.66296 R15 2.03012 0.00006 0.00000 0.00061 0.00061 2.03072 R16 2.58929 -0.00246 0.00000 -0.00927 -0.00934 2.57995 R17 2.02314 0.00015 0.00000 0.00007 0.00007 2.02321 R18 2.03007 -0.00005 0.00000 0.00010 0.00010 2.03017 A1 2.01594 -0.00031 0.00000 -0.00682 -0.00706 2.00889 A2 2.08681 0.00035 0.00000 0.02080 0.02140 2.10821 A3 2.05385 -0.00041 0.00000 -0.05472 -0.05532 1.99853 A4 2.09472 0.00021 0.00000 -0.01148 -0.01172 2.08300 A5 1.31103 0.00014 0.00000 0.00137 0.00182 1.31286 A6 1.71389 -0.00027 0.00000 0.03775 0.03777 1.75166 A7 1.09610 0.00064 0.00000 0.04038 0.03902 1.13511 A8 2.09773 -0.00042 0.00000 0.00005 -0.00023 2.09751 A9 2.07818 0.00196 0.00000 0.00672 0.00729 2.08547 A10 2.02212 -0.00110 0.00000 -0.00152 -0.00177 2.02035 A11 1.32543 -0.00046 0.00000 0.06876 0.06803 1.39346 A12 1.10814 -0.00047 0.00000 0.04479 0.04425 1.15239 A13 1.92946 -0.00068 0.00000 -0.03426 -0.03521 1.89425 A14 1.54049 -0.00055 0.00000 -0.00001 0.00010 1.54059 A15 1.61209 0.00083 0.00000 0.01894 0.01919 1.63128 A16 1.99974 0.00042 0.00000 -0.00977 -0.01019 1.98954 A17 2.11066 -0.00006 0.00000 0.02579 0.02650 2.13716 A18 2.09413 -0.00022 0.00000 -0.01151 -0.01164 2.08249 A19 1.18357 0.00043 0.00000 0.03038 0.02900 1.21257 A20 2.07364 0.00048 0.00000 -0.00987 -0.00989 2.06375 A21 2.12783 -0.00107 0.00000 0.01875 0.01832 2.14615 A22 2.06144 0.00058 0.00000 -0.01462 -0.01461 2.04683 A23 1.74324 0.00127 0.00000 -0.00100 -0.00194 1.74130 A24 1.76411 -0.00129 0.00000 -0.07246 -0.07243 1.69168 A25 2.06407 0.00004 0.00000 -0.00751 -0.00824 2.05583 A26 2.12129 -0.00034 0.00000 0.01108 0.01111 2.13240 A27 2.07690 0.00039 0.00000 -0.01128 -0.01131 2.06559 A28 1.91508 0.00098 0.00000 0.05251 0.05193 1.96701 A29 1.54111 -0.00156 0.00000 -0.00386 -0.00372 1.53738 A30 2.10456 0.00042 0.00000 0.01177 0.01184 2.11640 A31 2.09856 -0.00054 0.00000 -0.00664 -0.00674 2.09182 A32 2.00020 0.00020 0.00000 0.00193 0.00175 2.00195 D1 1.60249 -0.00009 0.00000 0.01818 0.01836 1.62085 D2 -1.97162 0.00054 0.00000 0.02091 0.02138 -1.95024 D3 0.10288 0.00007 0.00000 0.04400 0.04335 0.14623 D4 -2.69894 -0.00042 0.00000 0.05571 0.05562 -2.64332 D5 -0.00657 0.00040 0.00000 0.06842 0.06861 0.06205 D6 -0.00951 0.00011 0.00000 0.06023 0.06040 0.05089 D7 2.68286 0.00093 0.00000 0.07293 0.07340 2.75625 D8 1.34310 0.00012 0.00000 0.08272 0.08265 1.42575 D9 -2.24772 0.00094 0.00000 0.09543 0.09565 -2.15207 D10 -0.23217 -0.00011 0.00000 -0.10023 -0.09936 -0.33153 D11 -2.17521 0.00015 0.00000 -0.09754 -0.09741 -2.27263 D12 2.03116 -0.00013 0.00000 -0.07722 -0.07732 1.95384 D13 -0.21884 -0.00008 0.00000 -0.09694 -0.09703 -0.31587 D14 -2.23747 -0.00021 0.00000 -0.08139 -0.08146 -2.31893 D15 1.95227 0.00004 0.00000 -0.06965 -0.06969 1.88258 D16 1.50627 -0.00080 0.00000 -0.01351 -0.01394 1.49232 D17 1.97764 -0.00140 0.00000 -0.00983 -0.00978 1.96787 D18 -2.06561 0.00012 0.00000 -0.00106 -0.00125 -2.06685 D19 -1.59423 -0.00049 0.00000 0.00262 0.00292 -1.59131 D20 -1.07432 0.00063 0.00000 -0.02626 -0.02571 -1.10004 D21 3.08669 0.00057 0.00000 0.00565 0.00496 3.09165 D22 0.23219 0.00025 0.00000 -0.04462 -0.04498 0.18721 D23 2.24951 0.00000 0.00000 -0.03676 -0.03670 2.21281 D24 0.09356 0.00002 0.00000 0.04246 0.04271 0.13627 D25 1.80063 -0.00080 0.00000 0.02057 0.02101 1.82165 D26 -1.75691 -0.00053 0.00000 0.02850 0.02950 -1.72740 D27 1.47283 -0.00035 0.00000 -0.02282 -0.02270 1.45014 D28 -1.44960 -0.00040 0.00000 0.00972 0.01018 -1.43942 D29 -2.79026 -0.00063 0.00000 -0.04276 -0.04311 -2.83337 D30 0.57049 -0.00067 0.00000 -0.01021 -0.01024 0.56025 D31 -0.08679 -0.00019 0.00000 -0.03333 -0.03318 -0.11997 D32 -3.00922 -0.00023 0.00000 -0.00079 -0.00031 -3.00953 D33 1.04223 0.00057 0.00000 0.02253 0.02196 1.06419 D34 2.93352 -0.00017 0.00000 -0.06715 -0.06742 2.86610 D35 0.01258 -0.00070 0.00000 -0.02558 -0.02562 -0.01305 D36 -1.88167 0.00053 0.00000 0.05432 0.05402 -1.82765 D37 0.00962 -0.00020 0.00000 -0.03536 -0.03536 -0.02575 D38 -2.91132 -0.00074 0.00000 0.00621 0.00643 -2.90489 D39 -0.58175 0.00076 0.00000 -0.00266 -0.00303 -0.58478 D40 3.00100 0.00051 0.00000 -0.02159 -0.02180 2.97920 D41 2.78207 0.00027 0.00000 0.03872 0.03859 2.82066 D42 0.08164 0.00001 0.00000 0.01979 0.01982 0.10146 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.196465 0.001800 NO RMS Displacement 0.044753 0.001200 NO Predicted change in Energy=-1.643640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484397 -0.724539 0.280424 2 1 0 1.829725 -0.221806 1.161552 3 1 0 2.228136 -0.872208 -0.481326 4 6 0 0.401381 -1.555323 0.328548 5 1 0 0.319590 -2.376065 -0.359219 6 1 0 -0.140231 -1.660146 1.242344 7 6 0 0.851471 1.247238 -0.557984 8 1 0 0.836143 0.719724 -1.486308 9 1 0 1.699240 1.897141 -0.438536 10 6 0 -0.283375 1.484258 0.171476 11 1 0 -0.252486 2.248889 0.926099 12 6 0 -1.379457 0.598883 0.193756 13 1 0 -2.107088 0.721902 0.974917 14 6 0 -1.392893 -0.559844 -0.528100 15 1 0 -0.908099 -0.626864 -1.480330 16 1 0 -2.175947 -1.278472 -0.371373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071625 0.000000 3 H 1.074811 1.811298 0.000000 4 C 1.365811 2.124225 2.111771 0.000000 5 H 2.119777 3.038764 2.432909 1.073932 0.000000 6 H 2.107146 2.440508 3.033323 1.067406 1.813554 7 C 2.234150 2.464117 2.528465 2.973696 3.667523 8 H 2.372229 2.980746 2.341342 2.942543 3.334825 9 H 2.726952 2.658429 2.819726 3.767276 4.491104 10 C 2.831196 2.890692 3.505249 3.119714 3.943006 11 H 3.503560 3.239657 4.227952 3.905975 4.834202 12 C 3.156044 3.450943 3.954058 2.798242 3.470282 13 H 3.933608 4.052643 4.843140 3.449053 4.155248 14 C 2.993264 3.654376 3.634778 2.223566 2.501955 15 H 2.972176 3.826133 3.300632 2.418432 2.413258 16 H 3.758962 4.417218 4.424149 2.684988 2.726273 6 7 8 9 10 6 H 0.000000 7 C 3.560553 0.000000 8 H 3.750017 1.067845 0.000000 9 H 4.343190 1.074874 1.796963 0.000000 10 C 3.324834 1.369733 2.141514 2.115030 0.000000 11 H 3.923413 2.103457 3.056660 2.407320 1.074742 12 C 2.781803 2.441827 2.783182 3.400536 1.409177 13 H 3.100677 3.373253 3.836697 4.226957 2.133690 14 C 2.431932 2.881598 2.743001 3.950454 2.428742 15 H 3.011684 2.731129 2.203568 3.775467 2.752377 16 H 2.625623 3.947062 3.782665 5.010599 3.392520 11 12 13 14 15 11 H 0.000000 12 C 2.128124 0.000000 13 H 2.402836 1.074613 0.000000 14 C 3.362173 1.365249 2.100478 0.000000 15 H 3.806663 2.127721 3.047127 1.070635 0.000000 16 H 4.222015 2.116183 2.412205 1.074320 1.806050 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 1.574269 -0.616938 -0.215504 2 1 0 1.481810 -1.190386 -1.116053 3 1 0 2.127976 -1.092845 0.573254 4 6 0 1.483489 0.745599 -0.241815 5 1 0 2.000131 1.335346 0.492084 6 1 0 1.261781 1.239756 -1.161603 7 6 0 -0.371844 -1.461868 0.484615 8 1 0 -0.045846 -1.120612 1.442510 9 1 0 -0.290559 -2.524981 0.348463 10 6 0 -1.252772 -0.752194 -0.287716 11 1 0 -1.756843 -1.265319 -1.086269 12 6 0 -1.312971 0.655694 -0.285273 13 1 0 -1.836372 1.136195 -1.091476 14 6 0 -0.500464 1.416787 0.504965 15 1 0 -0.190146 1.078028 1.472025 16 1 0 -0.470173 2.482345 0.371436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3547090 3.6417742 2.3345331 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 226.9778398546 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= 6.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000312 0.000528 -0.011766 Ang= -1.35 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=4724167. 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) = -231.602229534 A.U. after 12 cycles NFock= 12 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 0.005610291 -0.004112272 0.001559908 2 1 -0.001335698 -0.000236867 -0.000767155 3 1 -0.000273567 0.001604794 -0.000055965 4 6 0.003294277 -0.004048867 0.004495091 5 1 -0.001812823 0.001594193 -0.001144816 6 1 0.000275700 -0.003447245 0.002189660 7 6 -0.008387362 0.006298460 0.000153382 8 1 -0.002943430 -0.001589328 -0.001443875 9 1 0.000811477 -0.001486537 0.001490605 10 6 -0.001102953 -0.004065237 -0.001965571 11 1 -0.000136934 0.000527314 -0.000448237 12 6 0.006570452 0.001752970 -0.001193285 13 1 -0.000208992 0.001387293 -0.000247753 14 6 -0.002896262 0.006467415 -0.003298379 15 1 0.002101046 -0.000193485 0.000476562 16 1 0.000434778 -0.000452601 0.000199830 ------------------------------------------------------------------- Cartesian Forces: Max 0.008387362 RMS 0.002863787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007974929 RMS 0.001749383 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05581 -0.00641 0.01159 0.01347 0.01735 Eigenvalues --- 0.01977 0.02183 0.02360 0.02479 0.02608 Eigenvalues --- 0.02867 0.02985 0.03686 0.03878 0.04687 Eigenvalues --- 0.05836 0.06448 0.06965 0.08137 0.08838 Eigenvalues --- 0.09520 0.09924 0.11644 0.13650 0.14616 Eigenvalues --- 0.15149 0.17310 0.17842 0.28564 0.30995 Eigenvalues --- 0.35667 0.38041 0.39174 0.39292 0.39593 Eigenvalues --- 0.39657 0.39886 0.40063 0.40286 0.62979 Eigenvalues --- 0.66083 0.71152 Eigenvectors required to have negative eigenvalues: D9 D4 D39 D30 R4 1 -0.26456 0.25184 -0.24879 0.24837 -0.23293 A3 D7 A7 A28 A12 1 0.22229 -0.22169 -0.21109 0.20502 -0.20101 RFO step: Lambda0=5.118039347D-04 Lambda=-6.65115136D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.08577729 RMS(Int)= 0.00456386 Iteration 2 RMS(Cart)= 0.00572496 RMS(Int)= 0.00137206 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00137203 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02508 -0.00171 0.00000 -0.00928 -0.00953 2.01555 R2 2.03110 -0.00037 0.00000 0.00013 0.00013 2.03122 R3 2.58101 0.00006 0.00000 0.02762 0.02786 2.60887 R4 4.48286 0.00246 0.00000 0.06151 0.06224 4.54510 R5 4.65651 0.00232 0.00000 0.01336 0.01352 4.67003 R6 2.02944 -0.00035 0.00000 -0.00106 -0.00106 2.02838 R7 2.01710 -0.00120 0.00000 0.00463 0.00581 2.02291 R8 5.25685 0.00403 0.00000 0.08845 0.08747 5.34431 R9 4.59569 0.00275 0.00000 0.14215 0.14206 4.73775 R10 2.01793 0.00157 0.00000 0.00888 0.00819 2.02612 R11 2.03122 -0.00009 0.00000 -0.00032 -0.00032 2.03089 R12 2.58842 -0.00654 0.00000 0.00504 0.00434 2.59276 R13 2.03097 0.00006 0.00000 -0.00041 -0.00041 2.03056 R14 2.66296 -0.00797 0.00000 -0.05888 -0.05892 2.60404 R15 2.03072 0.00012 0.00000 -0.00044 -0.00044 2.03028 R16 2.57995 -0.00278 0.00000 0.01169 0.01263 2.59257 R17 2.02321 0.00054 0.00000 -0.00052 -0.00052 2.02269 R18 2.03017 0.00002 0.00000 0.00026 0.00026 2.03043 A1 2.00889 -0.00033 0.00000 -0.01606 -0.01638 1.99251 A2 2.10821 0.00052 0.00000 0.01161 0.01093 2.11914 A3 1.99853 -0.00032 0.00000 0.01986 0.02000 2.01853 A4 2.08300 0.00073 0.00000 -0.01369 -0.01304 2.06996 A5 1.31286 0.00023 0.00000 0.00299 0.00372 1.31658 A6 1.75166 -0.00176 0.00000 0.00937 0.00741 1.75908 A7 1.13511 0.00113 0.00000 -0.03140 -0.03392 1.10119 A8 2.09751 -0.00043 0.00000 -0.00592 -0.00573 2.09177 A9 2.08547 0.00286 0.00000 0.00422 0.00477 2.09024 A10 2.02035 -0.00129 0.00000 -0.01361 -0.01460 2.00575 A11 1.39346 -0.00127 0.00000 -0.06706 -0.07069 1.32277 A12 1.15239 -0.00176 0.00000 -0.12250 -0.12301 1.02939 A13 1.89425 -0.00157 0.00000 0.03970 0.04059 1.93484 A14 1.54059 -0.00139 0.00000 -0.07619 -0.07536 1.46524 A15 1.63128 0.00232 0.00000 0.08527 0.08428 1.71556 A16 1.98954 0.00113 0.00000 0.01472 0.01499 2.00454 A17 2.13716 -0.00089 0.00000 -0.04103 -0.04410 2.09305 A18 2.08249 -0.00002 0.00000 0.00419 0.00581 2.08831 A19 1.21257 0.00099 0.00000 -0.05363 -0.05586 1.15670 A20 2.06375 0.00109 0.00000 0.01651 0.01803 2.08178 A21 2.14615 -0.00223 0.00000 -0.03818 -0.04217 2.10398 A22 2.04683 0.00133 0.00000 0.02821 0.03010 2.07693 A23 1.74130 0.00243 0.00000 -0.04787 -0.05102 1.69028 A24 1.69168 -0.00057 0.00000 0.02644 0.02868 1.72036 A25 2.05583 -0.00017 0.00000 0.02341 0.02416 2.07999 A26 2.13240 -0.00108 0.00000 -0.02921 -0.02943 2.10297 A27 2.06559 0.00165 0.00000 0.00873 0.00798 2.07357 A28 1.96701 0.00015 0.00000 0.02243 0.02037 1.98738 A29 1.53738 -0.00256 0.00000 0.04983 0.05208 1.58947 A30 2.11640 0.00039 0.00000 -0.00659 -0.00648 2.10992 A31 2.09182 -0.00047 0.00000 -0.00314 -0.00365 2.08817 A32 2.00195 0.00041 0.00000 -0.01107 -0.01202 1.98993 D1 1.62085 -0.00031 0.00000 0.04823 0.04795 1.66880 D2 -1.95024 0.00210 0.00000 0.00015 0.00142 -1.94883 D3 0.14623 -0.00031 0.00000 0.04286 0.04222 0.18845 D4 -2.64332 -0.00251 0.00000 0.08719 0.08567 -2.55765 D5 0.06205 0.00015 0.00000 0.04424 0.04359 0.10564 D6 0.05089 -0.00025 0.00000 0.03691 0.03671 0.08760 D7 2.75625 0.00241 0.00000 -0.00604 -0.00537 2.75088 D8 1.42575 -0.00088 0.00000 0.04436 0.04381 1.46956 D9 -2.15207 0.00178 0.00000 0.00140 0.00174 -2.15034 D10 -0.33153 0.00077 0.00000 -0.10153 -0.10257 -0.43410 D11 -2.27263 0.00101 0.00000 -0.08285 -0.08384 -2.35646 D12 1.95384 -0.00011 0.00000 -0.06697 -0.06913 1.88471 D13 -0.31587 0.00089 0.00000 -0.09954 -0.10152 -0.41740 D14 -2.31893 0.00038 0.00000 -0.09292 -0.09379 -2.41272 D15 1.88258 0.00048 0.00000 -0.09305 -0.09190 1.79068 D16 1.49232 -0.00133 0.00000 0.07463 0.07282 1.56514 D17 1.96787 -0.00260 0.00000 0.05027 0.04736 2.01522 D18 -2.06685 0.00137 0.00000 0.03513 0.03458 -2.03228 D19 -1.59131 0.00010 0.00000 0.01077 0.00912 -1.58219 D20 -1.10004 0.00021 0.00000 -0.13468 -0.13358 -1.23362 D21 3.09165 -0.00003 0.00000 -0.15474 -0.15342 2.93823 D22 0.18721 -0.00086 0.00000 -0.11910 -0.12045 0.06675 D23 2.21281 -0.00154 0.00000 -0.10510 -0.10471 2.10810 D24 0.13627 -0.00054 0.00000 0.04000 0.03975 0.17602 D25 1.82165 -0.00248 0.00000 -0.02346 -0.02260 1.79905 D26 -1.72740 -0.00188 0.00000 -0.07925 -0.07609 -1.80349 D27 1.45014 0.00035 0.00000 -0.01885 -0.01829 1.43185 D28 -1.43942 -0.00072 0.00000 -0.05383 -0.05208 -1.49151 D29 -2.83337 -0.00023 0.00000 0.07761 0.07536 -2.75802 D30 0.56025 -0.00130 0.00000 0.04262 0.04156 0.60181 D31 -0.11997 0.00064 0.00000 0.02052 0.02056 -0.09940 D32 -3.00953 -0.00042 0.00000 -0.01446 -0.01323 -3.02276 D33 1.06419 0.00117 0.00000 0.08821 0.08634 1.15053 D34 2.86610 0.00186 0.00000 0.09833 0.09647 2.96256 D35 -0.01305 -0.00015 0.00000 0.08381 0.08293 0.06988 D36 -1.82765 0.00013 0.00000 0.05500 0.05423 -1.77342 D37 -0.02575 0.00083 0.00000 0.06512 0.06436 0.03861 D38 -2.90489 -0.00119 0.00000 0.05060 0.05081 -2.85408 D39 -0.58478 0.00255 0.00000 -0.04078 -0.04202 -0.62680 D40 2.97920 0.00156 0.00000 0.01911 0.01754 2.99674 D41 2.82066 0.00078 0.00000 -0.05745 -0.05787 2.76279 D42 0.10146 -0.00020 0.00000 0.00245 0.00170 0.10315 Item Value Threshold Converged? Maximum Force 0.007975 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.272219 0.001800 NO RMS Displacement 0.088247 0.001200 NO Predicted change in Energy=-2.128463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490758 -0.728568 0.236528 2 1 0 1.973777 -0.266986 1.067930 3 1 0 2.140929 -0.925001 -0.596571 4 6 0 0.372065 -1.520278 0.402793 5 1 0 0.211627 -2.361161 -0.244746 6 1 0 -0.082840 -1.601305 1.368413 7 6 0 0.816701 1.227480 -0.524219 8 1 0 0.732141 0.766122 -1.488356 9 1 0 1.683975 1.848951 -0.395396 10 6 0 -0.310627 1.472994 0.218284 11 1 0 -0.281385 2.225331 0.984926 12 6 0 -1.381972 0.607570 0.172082 13 1 0 -2.181525 0.725659 0.879937 14 6 0 -1.307164 -0.554765 -0.552884 15 1 0 -0.771845 -0.591241 -1.479045 16 1 0 -2.094108 -1.282031 -0.473735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066580 0.000000 3 H 1.074877 1.797633 0.000000 4 C 1.380552 2.139773 2.117064 0.000000 5 H 2.129122 3.035434 2.430749 1.073373 0.000000 6 H 2.125804 2.469893 3.043632 1.070480 1.807312 7 C 2.204362 2.471273 2.528237 2.933808 3.650008 8 H 2.405166 3.023834 2.374839 2.988934 3.405495 9 H 2.660877 2.588919 2.818526 3.702691 4.462684 10 C 2.844679 2.994651 3.524840 3.075677 3.897164 11 H 3.525069 3.362186 4.277070 3.846488 4.773999 12 C 3.168911 3.581682 3.917963 2.767239 3.395094 13 H 4.001802 4.276357 4.856785 3.434054 4.064547 14 C 2.912344 3.670753 3.468187 2.159941 2.380072 15 H 2.842784 3.759077 3.061765 2.390179 2.371355 16 H 3.696222 4.467072 4.251834 2.628131 2.556046 6 7 8 9 10 6 H 0.000000 7 C 3.520405 0.000000 8 H 3.798688 1.072177 0.000000 9 H 4.258747 1.074702 1.809163 0.000000 10 C 3.290288 1.372027 2.121239 2.120468 0.000000 11 H 3.850925 2.116369 3.045267 2.430965 1.074526 12 C 2.828088 2.388156 2.692892 3.356053 1.377997 13 H 3.171411 3.348558 3.754983 4.222600 2.120508 14 C 2.507110 2.772728 2.603577 3.840516 2.387381 15 H 3.098866 2.596713 2.025955 3.627655 2.711957 16 H 2.746023 3.843566 3.634840 4.907453 3.354080 11 12 13 14 15 11 H 0.000000 12 C 2.118764 0.000000 13 H 2.422926 1.074378 0.000000 14 C 3.338565 1.371930 2.111153 0.000000 15 H 3.774226 2.129699 3.047329 1.070360 0.000000 16 H 4.208948 2.120096 2.422991 1.074459 1.798949 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 1.574684 -0.632768 -0.158988 2 1 0 1.596870 -1.287153 -1.000940 3 1 0 2.094130 -1.008248 0.703886 4 6 0 1.449919 0.733531 -0.312558 5 1 0 1.936498 1.395431 0.378282 6 1 0 1.275873 1.145232 -1.285254 7 6 0 -0.389388 -1.416243 0.463748 8 1 0 -0.159611 -1.065116 1.450396 9 1 0 -0.281757 -2.476529 0.325201 10 6 0 -1.263913 -0.713784 -0.326325 11 1 0 -1.761912 -1.216728 -1.134811 12 6 0 -1.315928 0.661731 -0.262086 13 1 0 -1.882215 1.199450 -0.999966 14 6 0 -0.438248 1.355208 0.532244 15 1 0 -0.120499 0.960312 1.474986 16 1 0 -0.400131 2.427299 0.472005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275609 3.6565619 2.4033498 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 228.7585352590 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= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000364 -0.000719 0.005298 Ang= -0.61 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=4724238. 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) = -231.601984132 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0016 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 -0.000251473 0.008273199 -0.008075116 2 1 -0.001084171 0.001082057 0.004413993 3 1 0.000088201 0.000385906 -0.000158516 4 6 -0.009485816 -0.000698134 -0.005197589 5 1 0.002455987 -0.001710482 0.001022517 6 1 -0.000262571 -0.000480972 0.000672787 7 6 0.010073832 -0.004723382 0.000709614 8 1 0.001568514 0.000522059 0.000551902 9 1 -0.000050288 -0.000388596 -0.000777234 10 6 0.000918990 0.007088236 0.001192588 11 1 -0.000448478 0.000621984 -0.000842671 12 6 -0.004866005 0.000878303 0.005709372 13 1 0.000487287 0.000043838 0.000566132 14 6 0.001175333 -0.010850148 0.000627999 15 1 0.000538698 -0.000288957 -0.000275336 16 1 -0.000858041 0.000245090 -0.000140442 ------------------------------------------------------------------- Cartesian Forces: Max 0.010850148 RMS 0.003663557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009120332 RMS 0.002287967 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06247 0.00223 0.01319 0.01488 0.01713 Eigenvalues --- 0.01991 0.02166 0.02378 0.02588 0.02638 Eigenvalues --- 0.02864 0.03064 0.03706 0.03947 0.04824 Eigenvalues --- 0.05815 0.06390 0.06944 0.08003 0.08814 Eigenvalues --- 0.09498 0.09863 0.11514 0.13562 0.14808 Eigenvalues --- 0.15283 0.17336 0.17765 0.28299 0.31373 Eigenvalues --- 0.35449 0.38077 0.39171 0.39292 0.39590 Eigenvalues --- 0.39659 0.39883 0.40059 0.40285 0.63296 Eigenvalues --- 0.66060 0.71628 Eigenvectors required to have negative eigenvalues: D4 D39 D30 A12 D9 1 -0.28716 0.25171 -0.25165 0.24416 0.24084 A7 A11 A3 D7 A28 1 0.21153 0.21046 -0.20922 0.20750 -0.19717 RFO step: Lambda0=8.688614249D-04 Lambda=-2.84040387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06801335 RMS(Int)= 0.00305455 Iteration 2 RMS(Cart)= 0.00336278 RMS(Int)= 0.00097934 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00097933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01555 0.00474 0.00000 0.00646 0.00667 2.02222 R2 2.03122 0.00011 0.00000 -0.00161 -0.00161 2.02962 R3 2.60887 0.00725 0.00000 -0.01037 -0.01013 2.59873 R4 4.54510 -0.00405 0.00000 -0.02957 -0.02984 4.51526 R5 4.67003 -0.00294 0.00000 0.00725 0.00771 4.67774 R6 2.02838 0.00036 0.00000 0.00042 0.00042 2.02881 R7 2.02291 0.00383 0.00000 0.00097 0.00116 2.02407 R8 5.34431 -0.00102 0.00000 0.05977 0.05837 5.40268 R9 4.73775 -0.00425 0.00000 -0.04875 -0.04794 4.68981 R10 2.02612 0.00016 0.00000 -0.00313 -0.00313 2.02299 R11 2.03089 -0.00036 0.00000 -0.00048 -0.00048 2.03041 R12 2.59276 0.00594 0.00000 -0.00361 -0.00367 2.58908 R13 2.03056 -0.00018 0.00000 -0.00015 -0.00015 2.03041 R14 2.60404 0.00912 0.00000 0.03314 0.03291 2.63695 R15 2.03028 0.00002 0.00000 0.00023 0.00023 2.03051 R16 2.59257 0.00861 0.00000 -0.00332 -0.00247 2.59011 R17 2.02269 0.00052 0.00000 0.00048 0.00048 2.02317 R18 2.03043 0.00045 0.00000 0.00004 0.00004 2.03048 A1 1.99251 0.00088 0.00000 0.01903 0.01868 2.01119 A2 2.11914 -0.00227 0.00000 -0.02514 -0.02428 2.09485 A3 2.01853 0.00044 0.00000 0.00696 0.00649 2.02502 A4 2.06996 0.00043 0.00000 0.01833 0.01815 2.08811 A5 1.31658 -0.00139 0.00000 -0.01507 -0.01405 1.30253 A6 1.75908 0.00313 0.00000 -0.00604 -0.00799 1.75108 A7 1.10119 -0.00129 0.00000 0.01351 0.01137 1.11257 A8 2.09177 0.00069 0.00000 0.00247 0.00232 2.09409 A9 2.09024 -0.00334 0.00000 -0.00214 -0.00084 2.08939 A10 2.00575 0.00150 0.00000 0.00810 0.00720 2.01294 A11 1.32277 -0.00055 0.00000 0.01686 0.01431 1.33709 A12 1.02939 -0.00070 0.00000 0.06235 0.06117 1.09056 A13 1.93484 0.00179 0.00000 -0.01182 -0.01257 1.92227 A14 1.46524 0.00124 0.00000 0.04491 0.04625 1.51149 A15 1.71556 -0.00264 0.00000 -0.06594 -0.06678 1.64878 A16 2.00454 -0.00134 0.00000 -0.00570 -0.00623 1.99831 A17 2.09305 0.00100 0.00000 0.02042 0.01985 2.11290 A18 2.08831 0.00018 0.00000 0.00267 0.00319 2.09149 A19 1.15670 -0.00086 0.00000 0.02976 0.02806 1.18476 A20 2.08178 -0.00097 0.00000 -0.00798 -0.00707 2.07471 A21 2.10398 0.00226 0.00000 0.02017 0.01838 2.12236 A22 2.07693 -0.00150 0.00000 -0.01405 -0.01338 2.06355 A23 1.69028 0.00002 0.00000 0.04871 0.04596 1.73624 A24 1.72036 0.00102 0.00000 0.01203 0.01319 1.73354 A25 2.07999 -0.00109 0.00000 -0.01517 -0.01507 2.06492 A26 2.10297 0.00185 0.00000 0.01920 0.01891 2.12188 A27 2.07357 -0.00095 0.00000 0.00031 0.00008 2.07365 A28 1.98738 -0.00081 0.00000 -0.04314 -0.04461 1.94277 A29 1.58947 0.00154 0.00000 -0.03793 -0.03634 1.55313 A30 2.10992 -0.00114 0.00000 0.00084 0.00098 2.11090 A31 2.08817 0.00113 0.00000 0.00410 0.00440 2.09257 A32 1.98993 0.00010 0.00000 0.01054 0.00963 1.99956 D1 1.66880 -0.00115 0.00000 -0.05398 -0.05421 1.61459 D2 -1.94883 -0.00308 0.00000 -0.02135 -0.02036 -1.96918 D3 0.18845 -0.00007 0.00000 -0.04741 -0.04852 0.13992 D4 -2.55765 0.00208 0.00000 -0.07922 -0.08052 -2.63817 D5 0.10564 -0.00022 0.00000 -0.05726 -0.05773 0.04791 D6 0.08760 0.00014 0.00000 -0.04573 -0.04575 0.04185 D7 2.75088 -0.00216 0.00000 -0.02377 -0.02295 2.72793 D8 1.46956 0.00021 0.00000 -0.06444 -0.06469 1.40488 D9 -2.15034 -0.00209 0.00000 -0.04248 -0.04190 -2.19223 D10 -0.43410 0.00064 0.00000 0.11669 0.11660 -0.31750 D11 -2.35646 0.00028 0.00000 0.10247 0.10229 -2.25417 D12 1.88471 0.00056 0.00000 0.08352 0.08282 1.96752 D13 -0.41740 0.00040 0.00000 0.11592 0.11487 -0.30253 D14 -2.41272 0.00127 0.00000 0.10606 0.10527 -2.30745 D15 1.79068 0.00085 0.00000 0.09588 0.09615 1.88683 D16 1.56514 -0.00086 0.00000 -0.05333 -0.05397 1.51117 D17 2.01522 0.00175 0.00000 -0.03494 -0.03773 1.97750 D18 -2.03228 -0.00318 0.00000 -0.03372 -0.03335 -2.06563 D19 -1.58219 -0.00058 0.00000 -0.01533 -0.01711 -1.59930 D20 -1.23362 -0.00056 0.00000 0.10198 0.10308 -1.13054 D21 2.93823 0.00033 0.00000 0.10287 0.10299 3.04122 D22 0.06675 0.00132 0.00000 0.10742 0.10611 0.17286 D23 2.10810 0.00201 0.00000 0.08943 0.09054 2.19864 D24 0.17602 0.00037 0.00000 -0.04587 -0.04648 0.12954 D25 1.79905 0.00214 0.00000 -0.00116 -0.00086 1.79819 D26 -1.80349 0.00181 0.00000 0.03772 0.03890 -1.76459 D27 1.43185 0.00081 0.00000 0.02559 0.02663 1.45848 D28 -1.49151 0.00208 0.00000 0.03714 0.03907 -1.45244 D29 -2.75802 0.00158 0.00000 -0.02840 -0.02891 -2.78692 D30 0.60181 0.00285 0.00000 -0.01684 -0.01647 0.58535 D31 -0.09940 0.00084 0.00000 0.01047 0.01081 -0.08859 D32 -3.02276 0.00212 0.00000 0.02202 0.02325 -2.99951 D33 1.15053 -0.00183 0.00000 -0.07162 -0.07205 1.07848 D34 2.96256 -0.00090 0.00000 -0.03200 -0.03310 2.92946 D35 0.06988 0.00010 0.00000 -0.05186 -0.05177 0.01811 D36 -1.77342 -0.00062 0.00000 -0.06083 -0.06044 -1.83386 D37 0.03861 0.00031 0.00000 -0.02121 -0.02148 0.01712 D38 -2.85408 0.00131 0.00000 -0.04107 -0.04015 -2.89423 D39 -0.62680 -0.00039 0.00000 0.04747 0.04639 -0.58041 D40 2.99674 -0.00062 0.00000 0.00786 0.00654 3.00328 D41 2.76279 0.00063 0.00000 0.02987 0.02974 2.79254 D42 0.10315 0.00040 0.00000 -0.00974 -0.01010 0.09305 Item Value Threshold Converged? Maximum Force 0.009120 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.231021 0.001800 NO RMS Displacement 0.067284 0.001200 NO Predicted change in Energy=-1.227952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481376 -0.721636 0.270322 2 1 0 1.851526 -0.242246 1.152542 3 1 0 2.201991 -0.855227 -0.514791 4 6 0 0.396445 -1.563079 0.348058 5 1 0 0.293660 -2.371917 -0.350390 6 1 0 -0.102118 -1.701264 1.285916 7 6 0 0.833352 1.236188 -0.551840 8 1 0 0.773765 0.728124 -1.492232 9 1 0 1.700703 1.859768 -0.436579 10 6 0 -0.292263 1.490941 0.186547 11 1 0 -0.259824 2.264163 0.931876 12 6 0 -1.376713 0.612818 0.193138 13 1 0 -2.143096 0.755045 0.932720 14 6 0 -1.358062 -0.556040 -0.522430 15 1 0 -0.840269 -0.621056 -1.457246 16 1 0 -2.149967 -1.271810 -0.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070111 0.000000 3 H 1.074028 1.810682 0.000000 4 C 1.375189 2.123454 2.122631 0.000000 5 H 2.125883 3.036650 2.443175 1.073598 0.000000 6 H 2.120980 2.441976 3.044215 1.071092 1.812157 7 C 2.220126 2.475351 2.499712 2.972642 3.653802 8 H 2.389375 3.016292 2.345681 2.962878 3.338347 9 H 2.685416 2.639416 2.761992 3.746015 4.460308 10 C 2.836955 2.921116 3.495380 3.134875 3.943765 11 H 3.519151 3.284597 4.228944 3.926743 4.841878 12 C 3.155218 3.474640 3.932359 2.811160 3.463267 13 H 3.969402 4.123095 4.854693 3.487806 4.166778 14 C 2.952674 3.633930 3.572611 2.202310 2.460730 15 H 2.895625 3.768322 3.193494 2.382434 2.361449 16 H 3.733395 4.413765 4.373367 2.669860 2.680295 6 7 8 9 10 6 H 0.000000 7 C 3.589021 0.000000 8 H 3.793047 1.070521 0.000000 9 H 4.347194 1.074446 1.803949 0.000000 10 C 3.381559 1.370082 2.129931 2.120433 0.000000 11 H 3.984322 2.110256 3.050249 2.424845 1.074448 12 C 2.858974 2.414119 2.734653 3.379633 1.395412 13 H 3.213065 3.360753 3.793309 4.227314 2.126946 14 C 2.481743 2.831120 2.671007 3.898658 2.414271 15 H 3.039187 2.658970 2.103953 3.694968 2.731830 16 H 2.686880 3.900437 3.706972 4.963447 3.380460 11 12 13 14 15 11 H 0.000000 12 C 2.126056 0.000000 13 H 2.413328 1.074500 0.000000 14 C 3.357778 1.370626 2.110138 0.000000 15 H 3.790687 2.129316 3.050073 1.070616 0.000000 16 H 4.224780 2.121596 2.425584 1.074482 1.804786 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 1.535946 -0.695280 -0.204247 2 1 0 1.447291 -1.266376 -1.104874 3 1 0 2.038269 -1.191569 0.605015 4 6 0 1.524101 0.678853 -0.256793 5 1 0 2.047803 1.248746 0.487229 6 1 0 1.381666 1.173004 -1.196349 7 6 0 -0.447853 -1.419945 0.480121 8 1 0 -0.147552 -1.075382 1.448166 9 1 0 -0.388794 -2.484616 0.348123 10 6 0 -1.299368 -0.682621 -0.299880 11 1 0 -1.835985 -1.174395 -1.090222 12 6 0 -1.286768 0.712580 -0.279175 13 1 0 -1.827149 1.238486 -1.044657 14 6 0 -0.407508 1.410760 0.506994 15 1 0 -0.094220 1.027879 1.456453 16 1 0 -0.332627 2.478140 0.409000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4369476 3.6245550 2.3518883 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 227.4739786203 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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.000553 0.000255 0.020521 Ang= -2.35 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) = -231.603064287 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000368797 -0.000385738 0.000184889 2 1 -0.000041175 0.000520860 0.000239201 3 1 0.000101238 0.000083661 0.000234727 4 6 -0.000200592 0.000226176 0.000548041 5 1 -0.000282718 0.000300042 -0.000296702 6 1 0.000585659 -0.001050620 -0.000120853 7 6 -0.000331854 0.000422789 0.000178183 8 1 -0.000563217 -0.000510855 -0.000007793 9 1 0.000103127 -0.000286901 0.000186162 10 6 -0.000052944 -0.000649368 -0.000906738 11 1 -0.000110790 0.000088280 -0.000053263 12 6 0.000193039 0.000117509 -0.000352929 13 1 0.000331342 -0.000132825 0.000343407 14 6 -0.000369268 0.001107157 -0.000255688 15 1 0.000150553 0.000168370 -0.000091853 16 1 0.000118805 -0.000018539 0.000171208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107157 RMS 0.000384070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901276 RMS 0.000257339 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05102 0.00111 0.01325 0.01595 0.01776 Eigenvalues --- 0.01999 0.02177 0.02443 0.02589 0.02658 Eigenvalues --- 0.02872 0.03098 0.03753 0.04119 0.05016 Eigenvalues --- 0.05692 0.06463 0.06950 0.08070 0.08822 Eigenvalues --- 0.09494 0.09944 0.11606 0.13617 0.14819 Eigenvalues --- 0.15210 0.17386 0.17783 0.28524 0.31627 Eigenvalues --- 0.35571 0.38109 0.39173 0.39293 0.39593 Eigenvalues --- 0.39662 0.39884 0.40063 0.40285 0.63241 Eigenvalues --- 0.66028 0.71752 Eigenvectors required to have negative eigenvalues: D4 D39 D30 A12 D9 1 0.29347 -0.25614 0.24691 -0.24656 -0.23399 A3 A7 A11 D7 A28 1 0.21130 -0.20949 -0.20763 -0.20593 0.20179 RFO step: Lambda0=5.738958261D-07 Lambda=-7.48324318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08101795 RMS(Int)= 0.00478801 Iteration 2 RMS(Cart)= 0.00578495 RMS(Int)= 0.00165001 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00164996 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00164996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02222 0.00017 0.00000 0.00423 0.00474 2.02695 R2 2.02962 -0.00011 0.00000 -0.00120 -0.00120 2.02842 R3 2.59873 0.00003 0.00000 0.00769 0.00805 2.60678 R4 4.51526 0.00003 0.00000 -0.01400 -0.01433 4.50094 R5 4.67774 0.00018 0.00000 0.04990 0.04983 4.72757 R6 2.02881 -0.00001 0.00000 0.00065 0.00065 2.02945 R7 2.02407 -0.00062 0.00000 -0.00540 -0.00579 2.01828 R8 5.40268 0.00032 0.00000 0.16786 0.16583 5.56851 R9 4.68981 0.00041 0.00000 0.00277 0.00458 4.69439 R10 2.02299 0.00003 0.00000 0.00461 0.00505 2.02804 R11 2.03041 -0.00006 0.00000 -0.00097 -0.00097 2.02944 R12 2.58908 -0.00073 0.00000 0.00155 0.00191 2.59099 R13 2.03041 0.00002 0.00000 0.00036 0.00036 2.03077 R14 2.63695 -0.00090 0.00000 -0.01384 -0.01415 2.62280 R15 2.03051 -0.00002 0.00000 -0.00053 -0.00053 2.02998 R16 2.59011 -0.00088 0.00000 -0.00267 -0.00178 2.58833 R17 2.02317 0.00014 0.00000 0.00200 0.00200 2.02517 R18 2.03048 -0.00006 0.00000 -0.00108 -0.00108 2.02940 A1 2.01119 -0.00016 0.00000 -0.01208 -0.01321 1.99797 A2 2.09485 0.00041 0.00000 0.01395 0.01580 2.11066 A3 2.02502 0.00011 0.00000 0.07057 0.06985 2.09487 A4 2.08811 -0.00011 0.00000 -0.00047 -0.00038 2.08773 A5 1.30253 0.00000 0.00000 0.02625 0.02885 1.33138 A6 1.75108 -0.00049 0.00000 -0.09483 -0.09756 1.65352 A7 1.11257 -0.00011 0.00000 -0.04353 -0.04681 1.06576 A8 2.09409 0.00001 0.00000 -0.01508 -0.01539 2.07870 A9 2.08939 0.00010 0.00000 0.01590 0.01721 2.10660 A10 2.01294 -0.00009 0.00000 -0.01084 -0.01122 2.00172 A11 1.33709 -0.00017 0.00000 -0.05704 -0.06182 1.27526 A12 1.09056 -0.00008 0.00000 0.00459 0.00013 1.09068 A13 1.92227 0.00007 0.00000 0.02650 0.02417 1.94644 A14 1.51149 -0.00031 0.00000 0.03401 0.03549 1.54698 A15 1.64878 0.00009 0.00000 -0.05526 -0.05686 1.59193 A16 1.99831 0.00013 0.00000 0.01102 0.00950 2.00781 A17 2.11290 -0.00010 0.00000 -0.01532 -0.01380 2.09911 A18 2.09149 0.00003 0.00000 0.00508 0.00570 2.09719 A19 1.18476 -0.00004 0.00000 -0.01532 -0.01852 1.16624 A20 2.07471 0.00001 0.00000 0.00460 0.00602 2.08073 A21 2.12236 -0.00006 0.00000 -0.00884 -0.01166 2.11070 A22 2.06355 0.00004 0.00000 0.00601 0.00708 2.07063 A23 1.73624 0.00017 0.00000 0.04286 0.03829 1.77453 A24 1.73354 -0.00021 0.00000 0.00972 0.01156 1.74510 A25 2.06492 0.00008 0.00000 0.00336 0.00402 2.06893 A26 2.12188 -0.00027 0.00000 -0.01356 -0.01458 2.10731 A27 2.07365 0.00021 0.00000 0.01009 0.01012 2.08378 A28 1.94277 0.00020 0.00000 -0.01482 -0.01608 1.92669 A29 1.55313 -0.00041 0.00000 -0.05931 -0.05781 1.49532 A30 2.11090 -0.00014 0.00000 -0.01332 -0.01435 2.09655 A31 2.09257 -0.00001 0.00000 0.00718 0.00890 2.10147 A32 1.99956 0.00015 0.00000 0.00475 0.00422 2.00379 D1 1.61459 -0.00008 0.00000 -0.00787 -0.00798 1.60661 D2 -1.96918 0.00020 0.00000 -0.00504 -0.00327 -1.97245 D3 0.13992 -0.00005 0.00000 -0.06387 -0.06626 0.07366 D4 -2.63817 -0.00042 0.00000 -0.10457 -0.10598 -2.74415 D5 0.04791 -0.00037 0.00000 -0.13211 -0.13162 -0.08371 D6 0.04185 -0.00014 0.00000 -0.10430 -0.10395 -0.06209 D7 2.72793 -0.00009 0.00000 -0.13184 -0.12958 2.59835 D8 1.40488 -0.00041 0.00000 -0.12557 -0.12474 1.28014 D9 -2.19223 -0.00036 0.00000 -0.15311 -0.15037 -2.34260 D10 -0.31750 0.00013 0.00000 0.15128 0.15345 -0.16405 D11 -2.25417 0.00032 0.00000 0.16140 0.16016 -2.09401 D12 1.96752 0.00034 0.00000 0.13999 0.13849 2.10602 D13 -0.30253 0.00013 0.00000 0.15094 0.14993 -0.15260 D14 -2.30745 0.00010 0.00000 0.12357 0.12210 -2.18534 D15 1.88683 0.00009 0.00000 0.11524 0.11411 2.00094 D16 1.51117 0.00000 0.00000 0.00458 0.00449 1.51565 D17 1.97750 -0.00019 0.00000 0.02334 0.01983 1.99733 D18 -2.06563 0.00007 0.00000 -0.02322 -0.02156 -2.08718 D19 -1.59930 -0.00013 0.00000 -0.00446 -0.00621 -1.60551 D20 -1.13054 0.00038 0.00000 0.14155 0.14260 -0.98794 D21 3.04122 0.00031 0.00000 0.12265 0.12254 -3.11942 D22 0.17286 -0.00006 0.00000 0.14468 0.14481 0.31767 D23 2.19864 -0.00004 0.00000 0.12206 0.12416 2.32280 D24 0.12954 -0.00005 0.00000 -0.06431 -0.06432 0.06521 D25 1.79819 -0.00032 0.00000 -0.00674 -0.00557 1.79262 D26 -1.76459 -0.00016 0.00000 -0.00314 -0.00036 -1.76495 D27 1.45848 -0.00030 0.00000 0.00459 0.00573 1.46421 D28 -1.45244 -0.00028 0.00000 -0.00514 -0.00256 -1.45499 D29 -2.78692 -0.00020 0.00000 -0.00822 -0.00876 -2.79568 D30 0.58535 -0.00017 0.00000 -0.01795 -0.01704 0.56830 D31 -0.08859 0.00000 0.00000 -0.00341 -0.00272 -0.09131 D32 -2.99951 0.00002 0.00000 -0.01313 -0.01101 -3.01052 D33 1.07848 -0.00017 0.00000 -0.08181 -0.08353 0.99495 D34 2.92946 -0.00029 0.00000 -0.04313 -0.04437 2.88510 D35 0.01811 -0.00037 0.00000 -0.04398 -0.04362 -0.02551 D36 -1.83386 -0.00014 0.00000 -0.09132 -0.09165 -1.92551 D37 0.01712 -0.00026 0.00000 -0.05263 -0.05249 -0.03537 D38 -2.89423 -0.00034 0.00000 -0.05348 -0.05174 -2.94597 D39 -0.58041 0.00011 0.00000 -0.00028 -0.00146 -0.58187 D40 3.00328 0.00006 0.00000 0.00213 0.00067 3.00396 D41 2.79254 0.00005 0.00000 -0.00026 0.00012 2.79265 D42 0.09305 0.00000 0.00000 0.00216 0.00225 0.09530 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.280684 0.001800 NO RMS Displacement 0.081953 0.001200 NO Predicted change in Energy=-5.218985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471879 -0.690458 0.342581 2 1 0 1.756636 -0.216002 1.261447 3 1 0 2.264341 -0.780083 -0.375848 4 6 0 0.408338 -1.567795 0.297482 5 1 0 0.362174 -2.292394 -0.493829 6 1 0 -0.104148 -1.849795 1.191078 7 6 0 0.822457 1.187583 -0.586761 8 1 0 0.719822 0.625122 -1.494973 9 1 0 1.701285 1.802179 -0.529600 10 6 0 -0.282440 1.493866 0.165099 11 1 0 -0.228655 2.301865 0.871565 12 6 0 -1.367447 0.630332 0.223474 13 1 0 -2.100750 0.778886 0.994285 14 6 0 -1.372737 -0.536730 -0.493446 15 1 0 -0.886507 -0.584204 -1.447284 16 1 0 -2.153743 -1.259601 -0.349329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072618 0.000000 3 H 1.073392 1.804630 0.000000 4 C 1.379447 2.138804 2.125703 0.000000 5 H 2.120666 3.055638 2.432949 1.073940 0.000000 6 H 2.132574 2.477247 3.034680 1.068026 1.803403 7 C 2.193732 2.501722 2.448515 2.923266 3.511514 8 H 2.381795 3.062731 2.369089 2.849351 3.105173 9 H 2.650766 2.698882 2.647404 3.703039 4.308134 10 C 2.807206 2.878100 3.456814 3.141411 3.896855 11 H 3.482188 3.230022 4.155656 3.963533 4.829140 12 C 3.133759 3.399054 3.941871 2.826774 3.471086 13 H 3.917571 3.992569 4.833391 3.505419 4.208710 14 C 2.968908 3.602151 3.647107 2.204742 2.468253 15 H 2.962581 3.802499 3.333795 2.385012 2.320817 16 H 3.734675 4.356003 4.444110 2.660377 2.723487 6 7 8 9 10 6 H 0.000000 7 C 3.639364 0.000000 8 H 3.744197 1.073193 0.000000 9 H 4.422356 1.073935 1.811264 0.000000 10 C 3.502069 1.371094 2.124873 2.124342 0.000000 11 H 4.165798 2.114988 3.051488 2.436723 1.074639 12 C 2.946730 2.400560 2.703660 3.370084 1.387926 13 H 3.306828 3.348414 3.765059 4.221945 2.122498 14 C 2.484165 2.792998 2.594564 3.862825 2.397029 15 H 3.028986 2.607735 2.011227 3.637806 2.698713 16 H 2.630974 3.860420 3.622438 4.926280 3.368678 11 12 13 14 15 11 H 0.000000 12 C 2.123886 0.000000 13 H 2.416457 1.074221 0.000000 14 C 3.351089 1.369684 2.115228 0.000000 15 H 3.760216 2.120809 3.048550 1.071672 0.000000 16 H 4.228544 2.125608 2.442035 1.073910 1.807638 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 1.537139 -0.650326 -0.270439 2 1 0 1.422964 -1.155040 -1.209980 3 1 0 2.071755 -1.210261 0.473086 4 6 0 1.509195 0.726902 -0.197389 5 1 0 1.976232 1.215258 0.637317 6 1 0 1.449530 1.318876 -1.084342 7 6 0 -0.369331 -1.395300 0.518769 8 1 0 -0.069573 -0.971742 1.458177 9 1 0 -0.261259 -2.461278 0.445647 10 6 0 -1.268690 -0.737658 -0.280330 11 1 0 -1.799613 -1.287762 -1.035549 12 6 0 -1.314186 0.649162 -0.311961 13 1 0 -1.851627 1.126989 -1.109952 14 6 0 -0.480295 1.395195 0.478037 15 1 0 -0.191883 1.035723 1.445549 16 1 0 -0.429514 2.461381 0.359923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4900774 3.6325191 2.3778946 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 228.1101720132 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= 5.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.002578 0.000770 -0.018841 Ang= 2.18 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=4724182. 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) = -231.602648837 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 -0.001337591 0.003958352 -0.002648104 2 1 -0.001536405 -0.002080218 0.000118180 3 1 -0.000164866 -0.000076133 -0.000919434 4 6 -0.000341092 -0.000319414 -0.002604606 5 1 0.001319090 -0.001277694 0.000771167 6 1 -0.001504112 0.001375540 0.002227018 7 6 0.003183430 -0.002706361 0.000091317 8 1 0.001726252 0.002234905 0.001064151 9 1 -0.000230000 0.000605358 -0.000650495 10 6 0.000733784 0.003853614 0.001058080 11 1 0.000579094 -0.000567711 0.000212199 12 6 -0.002104106 -0.000042084 0.001182693 13 1 -0.000647933 0.000078502 -0.000537638 14 6 0.002068171 -0.004505201 0.000434974 15 1 -0.001355877 -0.000826901 0.000237592 16 1 -0.000387839 0.000295446 -0.000037094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505201 RMS 0.001651296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004671942 RMS 0.001170162 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04837 0.00293 0.01337 0.01512 0.01764 Eigenvalues --- 0.01992 0.02176 0.02430 0.02584 0.02640 Eigenvalues --- 0.02859 0.03136 0.03736 0.04193 0.05160 Eigenvalues --- 0.05624 0.06543 0.06896 0.07981 0.08742 Eigenvalues --- 0.09428 0.09907 0.11433 0.13390 0.14856 Eigenvalues --- 0.15148 0.17298 0.17709 0.28298 0.31440 Eigenvalues --- 0.35464 0.37986 0.39171 0.39291 0.39588 Eigenvalues --- 0.39660 0.39882 0.40064 0.40287 0.62783 Eigenvalues --- 0.65786 0.71630 Eigenvectors required to have negative eigenvalues: D4 D9 D39 A12 D30 1 0.28277 -0.25462 -0.25054 -0.24568 0.23510 D7 A3 A7 A11 A28 1 -0.22627 0.22397 -0.21211 -0.20963 0.20050 RFO step: Lambda0=9.529700727D-05 Lambda=-1.17943578D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668305 RMS(Int)= 0.00092182 Iteration 2 RMS(Cart)= 0.00103706 RMS(Int)= 0.00027775 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00027775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02695 -0.00015 0.00000 -0.00462 -0.00460 2.02236 R2 2.02842 0.00050 0.00000 0.00021 0.00021 2.02862 R3 2.60678 0.00086 0.00000 -0.00799 -0.00785 2.59892 R4 4.50094 -0.00127 0.00000 0.00577 0.00584 4.50678 R5 4.72757 -0.00128 0.00000 -0.02378 -0.02380 4.70377 R6 2.02945 0.00024 0.00000 -0.00016 -0.00016 2.02929 R7 2.01828 0.00324 0.00000 0.00636 0.00641 2.02469 R8 5.56851 -0.00053 0.00000 -0.05225 -0.05257 5.51594 R9 4.69439 -0.00133 0.00000 0.00196 0.00219 4.69659 R10 2.02804 -0.00123 0.00000 -0.00640 -0.00627 2.02177 R11 2.02944 0.00012 0.00000 0.00053 0.00053 2.02997 R12 2.59099 0.00213 0.00000 -0.00226 -0.00226 2.58873 R13 2.03077 -0.00026 0.00000 -0.00044 -0.00044 2.03034 R14 2.62280 0.00467 0.00000 0.01554 0.01540 2.63820 R15 2.02998 0.00007 0.00000 0.00054 0.00054 2.03053 R16 2.58833 0.00354 0.00000 0.00142 0.00144 2.58977 R17 2.02517 -0.00079 0.00000 -0.00226 -0.00226 2.02291 R18 2.02940 0.00008 0.00000 0.00068 0.00068 2.03008 A1 1.99797 0.00112 0.00000 0.01917 0.01891 2.01689 A2 2.11066 -0.00251 0.00000 -0.02913 -0.02885 2.08181 A3 2.09487 -0.00010 0.00000 -0.03512 -0.03495 2.05992 A4 2.08773 0.00069 0.00000 0.00870 0.00881 2.09654 A5 1.33138 -0.00067 0.00000 -0.02079 -0.02035 1.31103 A6 1.65352 0.00277 0.00000 0.06105 0.06070 1.71422 A7 1.06576 -0.00014 0.00000 0.02730 0.02692 1.09268 A8 2.07870 0.00037 0.00000 0.01144 0.01141 2.09012 A9 2.10660 -0.00139 0.00000 -0.01080 -0.01085 2.09575 A10 2.00172 0.00070 0.00000 0.00831 0.00831 2.01003 A11 1.27526 0.00010 0.00000 0.02986 0.02918 1.30444 A12 1.09068 0.00021 0.00000 0.00785 0.00718 1.09786 A13 1.94644 0.00036 0.00000 -0.01247 -0.01269 1.93375 A14 1.54698 0.00134 0.00000 -0.00365 -0.00353 1.54345 A15 1.59193 -0.00110 0.00000 0.01188 0.01164 1.60357 A16 2.00781 -0.00060 0.00000 -0.00508 -0.00522 2.00260 A17 2.09911 0.00041 0.00000 0.00770 0.00789 2.10699 A18 2.09719 -0.00004 0.00000 -0.00135 -0.00129 2.09590 A19 1.16624 -0.00011 0.00000 0.01446 0.01403 1.18028 A20 2.08073 -0.00067 0.00000 -0.00584 -0.00557 2.07517 A21 2.11070 0.00123 0.00000 0.01113 0.01047 2.12116 A22 2.07063 -0.00069 0.00000 -0.00708 -0.00678 2.06385 A23 1.77453 -0.00058 0.00000 -0.01280 -0.01365 1.76088 A24 1.74510 0.00041 0.00000 0.00000 0.00047 1.74557 A25 2.06893 -0.00070 0.00000 -0.00839 -0.00821 2.06072 A26 2.10731 0.00160 0.00000 0.01723 0.01699 2.12430 A27 2.08378 -0.00106 0.00000 -0.00839 -0.00838 2.07540 A28 1.92669 -0.00059 0.00000 -0.00670 -0.00671 1.91998 A29 1.49532 0.00140 0.00000 0.02541 0.02559 1.52091 A30 2.09655 0.00049 0.00000 0.01495 0.01469 2.11124 A31 2.10147 -0.00003 0.00000 -0.00960 -0.00931 2.09215 A32 2.00379 -0.00054 0.00000 -0.00286 -0.00286 2.00093 D1 1.60661 -0.00032 0.00000 -0.00989 -0.01030 1.59631 D2 -1.97245 -0.00176 0.00000 -0.00987 -0.01009 -1.98255 D3 0.07366 -0.00008 0.00000 0.02024 0.01989 0.09355 D4 -2.74415 0.00163 0.00000 0.03524 0.03497 -2.70918 D5 -0.08371 0.00109 0.00000 0.05856 0.05856 -0.02515 D6 -0.06209 0.00017 0.00000 0.03713 0.03705 -0.02504 D7 2.59835 -0.00036 0.00000 0.06045 0.06064 2.65899 D8 1.28014 0.00093 0.00000 0.04724 0.04765 1.32779 D9 -2.34260 0.00039 0.00000 0.07056 0.07124 -2.27137 D10 -0.16405 0.00013 0.00000 -0.04657 -0.04616 -0.21021 D11 -2.09401 -0.00082 0.00000 -0.05933 -0.05983 -2.15384 D12 2.10602 -0.00091 0.00000 -0.05492 -0.05531 2.05071 D13 -0.15260 0.00008 0.00000 -0.04523 -0.04531 -0.19791 D14 -2.18534 0.00010 0.00000 -0.03602 -0.03612 -2.22147 D15 2.00094 0.00011 0.00000 -0.03444 -0.03461 1.96633 D16 1.51565 -0.00047 0.00000 -0.01628 -0.01628 1.49937 D17 1.99733 0.00047 0.00000 -0.02224 -0.02258 1.97475 D18 -2.08718 -0.00104 0.00000 0.00718 0.00739 -2.07979 D19 -1.60551 -0.00009 0.00000 0.00123 0.00110 -1.60442 D20 -0.98794 -0.00153 0.00000 -0.06412 -0.06395 -1.05189 D21 -3.11942 -0.00072 0.00000 -0.05077 -0.05080 3.11297 D22 0.31767 0.00112 0.00000 -0.04723 -0.04699 0.27069 D23 2.32280 0.00101 0.00000 -0.04137 -0.04109 2.28171 D24 0.06521 -0.00002 0.00000 0.01956 0.01960 0.08482 D25 1.79262 0.00149 0.00000 0.00609 0.00628 1.79890 D26 -1.76495 0.00091 0.00000 0.00875 0.00925 -1.75570 D27 1.46421 0.00108 0.00000 0.00231 0.00235 1.46655 D28 -1.45499 0.00182 0.00000 0.01254 0.01280 -1.44219 D29 -2.79568 0.00091 0.00000 -0.00243 -0.00266 -2.79835 D30 0.56830 0.00165 0.00000 0.00781 0.00780 0.57610 D31 -0.09131 0.00017 0.00000 -0.00035 -0.00030 -0.09162 D32 -3.01052 0.00091 0.00000 0.00988 0.01016 -3.00036 D33 0.99495 0.00018 0.00000 0.03623 0.03567 1.03062 D34 2.88510 0.00002 0.00000 0.02469 0.02446 2.90956 D35 -0.02551 0.00095 0.00000 0.02367 0.02369 -0.00182 D36 -1.92551 0.00091 0.00000 0.04627 0.04593 -1.87958 D37 -0.03537 0.00075 0.00000 0.03472 0.03472 -0.00064 D38 -2.94597 0.00168 0.00000 0.03371 0.03395 -2.91202 D39 -0.58187 -0.00114 0.00000 0.00258 0.00249 -0.57937 D40 3.00396 -0.00079 0.00000 -0.00318 -0.00337 3.00059 D41 2.79265 -0.00025 0.00000 0.00151 0.00166 2.79431 D42 0.09530 0.00009 0.00000 -0.00424 -0.00421 0.09109 Item Value Threshold Converged? Maximum Force 0.004672 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.115723 0.001800 NO RMS Displacement 0.036414 0.001200 NO Predicted change in Energy=-5.783430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472339 -0.705238 0.305725 2 1 0 1.768308 -0.232171 1.218909 3 1 0 2.241493 -0.800326 -0.437086 4 6 0 0.409168 -1.577605 0.313993 5 1 0 0.339302 -2.339785 -0.439242 6 1 0 -0.099261 -1.795807 1.231503 7 6 0 0.835383 1.221051 -0.573727 8 1 0 0.758883 0.684599 -1.496223 9 1 0 1.708429 1.840617 -0.485031 10 6 0 -0.281531 1.497831 0.169588 11 1 0 -0.238054 2.286186 0.898258 12 6 0 -1.369538 0.623783 0.205822 13 1 0 -2.116744 0.777666 0.962507 14 6 0 -1.374123 -0.550464 -0.500748 15 1 0 -0.877701 -0.626353 -1.446120 16 1 0 -2.165845 -1.261212 -0.352188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070185 0.000000 3 H 1.073502 1.813567 0.000000 4 C 1.375291 2.115733 2.127369 0.000000 5 H 2.123792 3.038677 2.447094 1.073854 0.000000 6 H 2.125167 2.435761 3.042089 1.071418 1.810977 7 C 2.211275 2.489126 2.466126 2.966846 3.597740 8 H 2.384886 3.038314 2.350512 2.918347 3.231123 9 H 2.676268 2.683924 2.694632 3.743095 4.399133 10 C 2.819239 2.880247 3.466299 3.155348 3.934896 11 H 3.496450 3.235804 4.178260 3.960952 4.849934 12 C 3.138876 3.406623 3.934586 2.832243 3.481232 13 H 3.938514 4.022331 4.841813 3.513986 4.208986 14 C 2.962550 3.596304 3.624798 2.213356 2.478160 15 H 2.932213 3.776126 3.282954 2.378846 2.330397 16 H 3.738762 4.359453 4.432184 2.678543 2.728857 6 7 8 9 10 6 H 0.000000 7 C 3.637836 0.000000 8 H 3.785408 1.069874 0.000000 9 H 4.408834 1.074216 1.805693 0.000000 10 C 3.465392 1.369898 2.125731 2.122727 0.000000 11 H 4.097925 2.110337 3.048360 2.429159 1.074409 12 C 2.918911 2.413733 2.725955 3.381102 1.396078 13 H 3.281061 3.357330 3.784606 4.225776 2.124939 14 C 2.485326 2.832932 2.658207 3.901236 2.416323 15 H 3.023782 2.666201 2.097502 3.701042 2.734610 16 H 2.657939 3.901036 3.694460 4.964776 3.381598 11 12 13 14 15 11 H 0.000000 12 C 2.126807 0.000000 13 H 2.410237 1.074509 0.000000 14 C 3.360722 1.370445 2.111050 0.000000 15 H 3.793171 2.129239 3.050898 1.070477 0.000000 16 H 4.226586 2.121011 2.426490 1.074271 1.805284 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 1.513563 -0.710566 -0.241087 2 1 0 1.381872 -1.215438 -1.175462 3 1 0 2.012284 -1.274806 0.523973 4 6 0 1.548369 0.664098 -0.218409 5 1 0 2.056659 1.171241 0.580096 6 1 0 1.467470 1.218426 -1.131706 7 6 0 -0.450105 -1.408144 0.498596 8 1 0 -0.134480 -1.037803 1.451413 9 1 0 -0.396334 -2.475593 0.390884 10 6 0 -1.305152 -0.680888 -0.286652 11 1 0 -1.851820 -1.183776 -1.062933 12 6 0 -1.282452 0.714994 -0.292346 13 1 0 -1.813083 1.226122 -1.074489 14 6 0 -0.406790 1.424435 0.487415 15 1 0 -0.103605 1.059467 1.446997 16 1 0 -0.323567 2.488588 0.366129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4352248 3.6220058 2.3494982 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 227.4330576833 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.002059 -0.000410 0.023054 Ang= -2.65 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) = -231.603150197 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000751215 -0.001292030 0.001449577 2 1 0.001410291 0.000478791 -0.000069226 3 1 -0.000147486 0.000024196 -0.000003839 4 6 0.000711624 -0.000377908 -0.000394144 5 1 0.000120565 -0.000215410 0.000233306 6 1 0.000019157 0.000557713 -0.000486441 7 6 -0.001532896 0.000368623 0.000543697 8 1 0.000106091 -0.000311047 -0.000664889 9 1 0.000011099 -0.000047836 0.000156253 10 6 0.000125043 -0.000630769 -0.000648615 11 1 -0.000044399 -0.000057921 0.000129296 12 6 0.000239390 -0.000244032 -0.000477708 13 1 -0.000059021 -0.000245987 -0.000001793 14 6 -0.000374953 0.001784558 0.000374785 15 1 0.000034413 0.000359292 -0.000198905 16 1 0.000132297 -0.000150233 0.000058646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784558 RMS 0.000583644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531302 RMS 0.000360803 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04737 0.00021 0.01371 0.01570 0.01817 Eigenvalues --- 0.02004 0.02174 0.02362 0.02591 0.02661 Eigenvalues --- 0.02811 0.03145 0.03745 0.04251 0.05227 Eigenvalues --- 0.05685 0.06832 0.07075 0.08039 0.08764 Eigenvalues --- 0.09495 0.09993 0.11593 0.13537 0.14850 Eigenvalues --- 0.15332 0.17396 0.17730 0.28493 0.31685 Eigenvalues --- 0.35617 0.38044 0.39174 0.39292 0.39591 Eigenvalues --- 0.39666 0.39883 0.40064 0.40289 0.63127 Eigenvalues --- 0.65950 0.71801 Eigenvectors required to have negative eigenvalues: D4 D9 D39 A12 D7 1 0.27080 -0.26454 -0.25264 -0.24605 -0.23524 D30 A3 A7 A11 A28 1 0.23056 0.23006 -0.21857 -0.21598 0.20346 RFO step: Lambda0=1.293056290D-05 Lambda=-6.75490782D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.09600846 RMS(Int)= 0.00798814 Iteration 2 RMS(Cart)= 0.00767737 RMS(Int)= 0.00240994 Iteration 3 RMS(Cart)= 0.00003742 RMS(Int)= 0.00240958 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00240958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02236 0.00020 0.00000 0.00554 0.00626 2.02861 R2 2.02862 -0.00011 0.00000 0.00257 0.00257 2.03119 R3 2.59892 -0.00071 0.00000 0.00555 0.00627 2.60519 R4 4.50678 0.00053 0.00000 0.02197 0.02085 4.52763 R5 4.70377 0.00040 0.00000 -0.04082 -0.03932 4.66445 R6 2.02929 -0.00002 0.00000 -0.00096 -0.00096 2.02833 R7 2.02469 -0.00063 0.00000 -0.00663 -0.00689 2.01779 R8 5.51594 0.00004 0.00000 -0.19534 -0.19922 5.31672 R9 4.69659 0.00054 0.00000 -0.00929 -0.00688 4.68971 R10 2.02177 0.00054 0.00000 0.00870 0.00931 2.03108 R11 2.02997 -0.00001 0.00000 0.00085 0.00085 2.03083 R12 2.58873 -0.00058 0.00000 0.00279 0.00330 2.59203 R13 2.03034 0.00004 0.00000 0.00067 0.00067 2.03101 R14 2.63820 -0.00086 0.00000 -0.01684 -0.01765 2.62055 R15 2.03053 0.00000 0.00000 -0.00058 -0.00058 2.02995 R16 2.58977 -0.00153 0.00000 -0.00174 -0.00016 2.58961 R17 2.02291 0.00017 0.00000 0.00289 0.00289 2.02580 R18 2.03008 0.00001 0.00000 0.00042 0.00042 2.03050 A1 2.01689 -0.00040 0.00000 -0.03026 -0.03123 1.98566 A2 2.08181 0.00092 0.00000 0.05925 0.06262 2.14443 A3 2.05992 -0.00009 0.00000 -0.05383 -0.05767 2.00225 A4 2.09654 -0.00034 0.00000 -0.03169 -0.03263 2.06391 A5 1.31103 0.00022 0.00000 -0.01447 -0.01225 1.29878 A6 1.71422 -0.00075 0.00000 0.04618 0.04299 1.75721 A7 1.09268 0.00012 0.00000 0.02783 0.02133 1.11401 A8 2.09012 0.00010 0.00000 0.00175 0.00124 2.09135 A9 2.09575 0.00008 0.00000 -0.01268 -0.00935 2.08640 A10 2.01003 -0.00013 0.00000 0.00125 -0.00086 2.00918 A11 1.30444 0.00044 0.00000 0.05916 0.05426 1.35869 A12 1.09786 0.00049 0.00000 -0.01799 -0.02178 1.07608 A13 1.93375 -0.00014 0.00000 -0.01137 -0.01760 1.91615 A14 1.54345 -0.00043 0.00000 -0.08413 -0.08128 1.46217 A15 1.60357 0.00041 0.00000 0.10583 0.10473 1.70830 A16 2.00260 0.00004 0.00000 -0.00902 -0.01154 1.99105 A17 2.10699 0.00010 0.00000 0.01360 0.01532 2.12232 A18 2.09590 -0.00010 0.00000 -0.01343 -0.01244 2.08346 A19 1.18028 0.00005 0.00000 -0.00054 -0.00578 1.17449 A20 2.07517 0.00008 0.00000 -0.00198 -0.00063 2.07454 A21 2.12116 -0.00020 0.00000 -0.00138 -0.00356 2.11760 A22 2.06385 0.00012 0.00000 0.00354 0.00398 2.06784 A23 1.76088 -0.00011 0.00000 -0.04770 -0.05329 1.70759 A24 1.74557 -0.00012 0.00000 -0.02266 -0.02091 1.72466 A25 2.06072 0.00040 0.00000 0.02001 0.02064 2.08136 A26 2.12430 -0.00040 0.00000 -0.02252 -0.02369 2.10061 A27 2.07540 0.00002 0.00000 0.00241 0.00240 2.07780 A28 1.91998 0.00018 0.00000 0.05437 0.05045 1.97044 A29 1.52091 -0.00025 0.00000 0.05373 0.05765 1.57856 A30 2.11124 -0.00013 0.00000 -0.01397 -0.01411 2.09713 A31 2.09215 -0.00004 0.00000 0.00736 0.00908 2.10123 A32 2.00093 0.00011 0.00000 0.00052 -0.00089 2.00004 D1 1.59631 0.00020 0.00000 0.04742 0.04730 1.64361 D2 -1.98255 0.00052 0.00000 0.03212 0.03441 -1.94814 D3 0.09355 0.00018 0.00000 0.10403 0.09999 0.19353 D4 -2.70918 -0.00004 0.00000 0.15636 0.15398 -2.55520 D5 -0.02515 0.00005 0.00000 0.13279 0.13223 0.10708 D6 -0.02504 0.00029 0.00000 0.14218 0.14238 0.11734 D7 2.65899 0.00038 0.00000 0.11861 0.12063 2.77962 D8 1.32779 0.00012 0.00000 0.15080 0.14976 1.47755 D9 -2.27137 0.00022 0.00000 0.12723 0.12801 -2.14336 D10 -0.21021 -0.00037 0.00000 -0.23693 -0.23396 -0.44417 D11 -2.15384 -0.00003 0.00000 -0.19997 -0.19981 -2.35366 D12 2.05071 0.00015 0.00000 -0.15659 -0.15595 1.89476 D13 -0.19791 -0.00035 0.00000 -0.22735 -0.22880 -0.42671 D14 -2.22147 -0.00020 0.00000 -0.18143 -0.18422 -2.40568 D15 1.96633 -0.00008 0.00000 -0.16480 -0.16372 1.80261 D16 1.49937 -0.00001 0.00000 0.03774 0.03708 1.53645 D17 1.97475 -0.00046 0.00000 0.02141 0.01508 1.98983 D18 -2.07979 0.00013 0.00000 0.01554 0.01697 -2.06282 D19 -1.60442 -0.00032 0.00000 -0.00079 -0.00503 -1.60944 D20 -1.05189 0.00041 0.00000 -0.13676 -0.13474 -1.18663 D21 3.11297 0.00006 0.00000 -0.13513 -0.13467 2.97830 D22 0.27069 -0.00039 0.00000 -0.19732 -0.19923 0.07146 D23 2.28171 -0.00035 0.00000 -0.17007 -0.16700 2.11471 D24 0.08482 0.00015 0.00000 0.09745 0.09659 0.18140 D25 1.79890 -0.00041 0.00000 -0.01260 -0.01211 1.78678 D26 -1.75570 -0.00033 0.00000 -0.03848 -0.03689 -1.79259 D27 1.46655 -0.00047 0.00000 -0.03797 -0.03589 1.43066 D28 -1.44219 -0.00053 0.00000 -0.03934 -0.03541 -1.47760 D29 -2.79835 -0.00033 0.00000 0.02410 0.02456 -2.77378 D30 0.57610 -0.00039 0.00000 0.02273 0.02504 0.60114 D31 -0.09162 -0.00021 0.00000 -0.00165 -0.00079 -0.09241 D32 -3.00036 -0.00027 0.00000 -0.00302 -0.00031 -3.00067 D33 1.03062 -0.00014 0.00000 0.08109 0.08077 1.11139 D34 2.90956 -0.00019 0.00000 0.03188 0.02987 2.93942 D35 -0.00182 -0.00031 0.00000 0.03188 0.03262 0.03080 D36 -1.87958 -0.00019 0.00000 0.08043 0.08183 -1.79775 D37 -0.00064 -0.00025 0.00000 0.03122 0.03093 0.03029 D38 -2.91202 -0.00037 0.00000 0.03121 0.03368 -2.87834 D39 -0.57937 -0.00006 0.00000 -0.00727 -0.01017 -0.58954 D40 3.00059 0.00005 0.00000 0.00860 0.00533 3.00592 D41 2.79431 -0.00023 0.00000 -0.00948 -0.00977 2.78455 D42 0.09109 -0.00012 0.00000 0.00639 0.00573 0.09682 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.358621 0.001800 NO RMS Displacement 0.096329 0.001200 NO Predicted change in Energy=-5.222084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491873 -0.731842 0.251381 2 1 0 1.958082 -0.245231 1.086996 3 1 0 2.158149 -0.910385 -0.572951 4 6 0 0.381562 -1.538879 0.379687 5 1 0 0.259605 -2.386003 -0.268063 6 1 0 -0.104363 -1.619077 1.327094 7 6 0 0.818180 1.227293 -0.533160 8 1 0 0.768941 0.744136 -1.491976 9 1 0 1.684258 1.849374 -0.399612 10 6 0 -0.311050 1.478987 0.203657 11 1 0 -0.276986 2.240210 0.961612 12 6 0 -1.390789 0.608950 0.188359 13 1 0 -2.175438 0.733332 0.911387 14 6 0 -1.336777 -0.549054 -0.542392 15 1 0 -0.796814 -0.577030 -1.468058 16 1 0 -2.117927 -1.282008 -0.458022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073496 0.000000 3 H 1.074860 1.799411 0.000000 4 C 1.378609 2.158525 2.111584 0.000000 5 H 2.127099 3.050231 2.423814 1.073346 0.000000 6 H 2.119508 2.489735 3.038318 1.067771 1.806979 7 C 2.215305 2.468321 2.523245 2.945443 3.665813 8 H 2.395921 3.007325 2.347753 2.977473 3.399287 9 H 2.668985 2.583090 2.805510 3.712759 4.470498 10 C 2.853169 2.983652 3.522664 3.101325 3.935265 11 H 3.530776 3.344946 4.267436 3.879927 4.816832 12 C 3.179849 3.571010 3.934836 2.791237 3.449908 13 H 4.003937 4.251401 4.866728 3.461776 4.129260 14 C 2.943595 3.688267 3.513688 2.186932 2.449096 15 H 2.866797 3.771982 3.105504 2.393300 2.414206 16 H 3.719757 4.480607 4.293732 2.648619 2.628221 6 7 8 9 10 6 H 0.000000 7 C 3.523273 0.000000 8 H 3.780819 1.074800 0.000000 9 H 4.267415 1.074667 1.803501 0.000000 10 C 3.301944 1.371645 2.140458 2.117162 0.000000 11 H 3.880396 2.111808 3.058152 2.419124 1.074763 12 C 2.813488 2.404680 2.739751 3.367533 1.386736 13 H 3.161644 3.360426 3.800742 4.226289 2.129043 14 C 2.481687 2.792729 2.647282 3.859987 2.391999 15 H 3.062389 2.595732 2.048815 3.631078 2.694032 16 H 2.711954 3.863025 3.675367 4.926010 3.365371 11 12 13 14 15 11 H 0.000000 12 C 2.121200 0.000000 13 H 2.424319 1.074204 0.000000 14 C 3.341433 1.370360 2.112188 0.000000 15 H 3.756375 2.122044 3.046212 1.072008 0.000000 16 H 4.220242 2.126560 2.437250 1.074492 1.806240 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 1.587753 -0.612826 -0.179949 2 1 0 1.586740 -1.268564 -1.029890 3 1 0 2.112258 -1.007570 0.671166 4 6 0 1.459330 0.755336 -0.290415 5 1 0 1.969214 1.397068 0.402600 6 1 0 1.254995 1.189643 -1.244227 7 6 0 -0.367774 -1.426445 0.469295 8 1 0 -0.099988 -1.086824 1.453237 9 1 0 -0.247585 -2.484269 0.322761 10 6 0 -1.259722 -0.736152 -0.311304 11 1 0 -1.757172 -1.253047 -1.111603 12 6 0 -1.329806 0.648308 -0.273929 13 1 0 -1.898875 1.165539 -1.023959 14 6 0 -0.476594 1.363608 0.524984 15 1 0 -0.154435 0.961234 1.464935 16 1 0 -0.444272 2.435817 0.462886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4939551 3.6226747 2.3736071 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 227.9877447587 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= 5.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 -0.000326 -0.000927 -0.031659 Ang= -3.63 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=4724223. 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) = -231.602079570 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.001787316 0.005012331 -0.005931907 2 1 -0.005406212 -0.001840569 0.001025899 3 1 0.000696159 0.000147919 -0.000004236 4 6 -0.001888879 0.001669955 0.001008236 5 1 -0.000228036 0.000599011 -0.001039510 6 1 -0.000341247 -0.001985278 0.002686492 7 6 0.006253938 -0.001469141 -0.001212166 8 1 -0.001230610 0.001045484 0.003011230 9 1 -0.000028314 0.000111540 -0.000332960 10 6 0.001446122 0.003128394 0.000998122 11 1 -0.000106005 0.000441229 -0.000727700 12 6 -0.001906128 -0.000899998 0.000940462 13 1 0.000712283 0.000401354 0.000630331 14 6 0.001452694 -0.005672385 -0.001766898 15 1 -0.000767452 -0.001313739 0.000602386 16 1 -0.000445628 0.000623893 0.000112219 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253938 RMS 0.002203440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004800804 RMS 0.001393030 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04972 0.00335 0.01347 0.01556 0.01781 Eigenvalues --- 0.02076 0.02191 0.02394 0.02630 0.02691 Eigenvalues --- 0.02829 0.03176 0.04058 0.04249 0.05285 Eigenvalues --- 0.05791 0.06998 0.07282 0.08341 0.08849 Eigenvalues --- 0.09725 0.10008 0.11645 0.13739 0.14826 Eigenvalues --- 0.15522 0.17460 0.17867 0.28608 0.32068 Eigenvalues --- 0.35757 0.38238 0.39179 0.39296 0.39592 Eigenvalues --- 0.39678 0.39887 0.40060 0.40297 0.63820 Eigenvalues --- 0.66169 0.72256 Eigenvectors required to have negative eigenvalues: D4 D39 D9 A12 D30 1 -0.29054 0.25695 0.24928 0.24585 -0.23180 D7 A11 A7 A3 A28 1 0.22642 0.21277 0.21259 -0.20983 -0.19828 RFO step: Lambda0=1.830622366D-04 Lambda=-1.92818063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05092471 RMS(Int)= 0.00198562 Iteration 2 RMS(Cart)= 0.00206098 RMS(Int)= 0.00066229 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00066229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 -0.00078 0.00000 -0.00632 -0.00618 2.02244 R2 2.03119 0.00041 0.00000 -0.00165 -0.00165 2.02954 R3 2.60519 0.00242 0.00000 -0.00664 -0.00636 2.59883 R4 4.52763 -0.00226 0.00000 -0.01713 -0.01742 4.51021 R5 4.66445 -0.00182 0.00000 0.01184 0.01241 4.67686 R6 2.02833 0.00018 0.00000 0.00052 0.00052 2.02885 R7 2.01779 0.00244 0.00000 0.00539 0.00549 2.02329 R8 5.31672 -0.00073 0.00000 0.09506 0.09386 5.41058 R9 4.68971 -0.00111 0.00000 0.01021 0.01078 4.70049 R10 2.03108 -0.00235 0.00000 -0.00827 -0.00807 2.02300 R11 2.03083 0.00000 0.00000 -0.00055 -0.00055 2.03028 R12 2.59203 0.00076 0.00000 -0.00366 -0.00356 2.58848 R13 2.03101 -0.00020 0.00000 -0.00049 -0.00049 2.03052 R14 2.62055 0.00457 0.00000 0.01714 0.01686 2.63741 R15 2.02995 -0.00005 0.00000 0.00050 0.00050 2.03046 R16 2.58961 0.00480 0.00000 -0.00140 -0.00089 2.58871 R17 2.02580 -0.00087 0.00000 -0.00237 -0.00237 2.02343 R18 2.03050 -0.00009 0.00000 -0.00029 -0.00029 2.03021 A1 1.98566 0.00136 0.00000 0.02408 0.02391 2.00957 A2 2.14443 -0.00342 0.00000 -0.04669 -0.04580 2.09862 A3 2.00225 0.00049 0.00000 0.02755 0.02618 2.02843 A4 2.06391 0.00131 0.00000 0.02413 0.02387 2.08778 A5 1.29878 -0.00072 0.00000 0.00013 0.00070 1.29948 A6 1.75721 0.00275 0.00000 -0.01090 -0.01155 1.74566 A7 1.11401 -0.00048 0.00000 -0.00216 -0.00400 1.11001 A8 2.09135 -0.00036 0.00000 0.00158 0.00134 2.09269 A9 2.08640 -0.00082 0.00000 0.00238 0.00336 2.08976 A10 2.00918 0.00094 0.00000 0.00390 0.00319 2.01237 A11 1.35869 -0.00193 0.00000 -0.02605 -0.02716 1.33153 A12 1.07608 -0.00201 0.00000 0.01244 0.01169 1.08777 A13 1.91615 0.00079 0.00000 0.00891 0.00682 1.92297 A14 1.46217 0.00159 0.00000 0.04606 0.04692 1.50909 A15 1.70830 -0.00160 0.00000 -0.05848 -0.05868 1.64962 A16 1.99105 0.00005 0.00000 0.00930 0.00866 1.99971 A17 2.12232 -0.00056 0.00000 -0.01106 -0.01083 2.11149 A18 2.08346 0.00032 0.00000 0.00809 0.00844 2.09190 A19 1.17449 -0.00021 0.00000 0.01096 0.00955 1.18404 A20 2.07454 -0.00028 0.00000 0.00083 0.00117 2.07571 A21 2.11760 0.00086 0.00000 0.00459 0.00404 2.12164 A22 2.06784 -0.00066 0.00000 -0.00505 -0.00493 2.06290 A23 1.70759 0.00030 0.00000 0.03343 0.03196 1.73955 A24 1.72466 -0.00010 0.00000 0.00308 0.00359 1.72825 A25 2.08136 -0.00167 0.00000 -0.01714 -0.01695 2.06441 A26 2.10061 0.00188 0.00000 0.02054 0.02022 2.12083 A27 2.07780 -0.00036 0.00000 -0.00273 -0.00274 2.07506 A28 1.97044 -0.00015 0.00000 -0.02585 -0.02686 1.94358 A29 1.57856 0.00078 0.00000 -0.02983 -0.02871 1.54985 A30 2.09713 0.00033 0.00000 0.01187 0.01195 2.10907 A31 2.10123 0.00020 0.00000 -0.00784 -0.00752 2.09371 A32 2.00004 -0.00039 0.00000 0.00188 0.00147 2.00150 D1 1.64361 -0.00090 0.00000 -0.03271 -0.03314 1.61047 D2 -1.94814 -0.00224 0.00000 -0.02113 -0.02102 -1.96915 D3 0.19353 -0.00080 0.00000 -0.05343 -0.05482 0.13871 D4 -2.55520 0.00042 0.00000 -0.08760 -0.08830 -2.64349 D5 0.10708 0.00013 0.00000 -0.06822 -0.06859 0.03849 D6 0.11734 -0.00104 0.00000 -0.07665 -0.07673 0.04061 D7 2.77962 -0.00133 0.00000 -0.05728 -0.05702 2.72259 D8 1.47755 -0.00036 0.00000 -0.08017 -0.08039 1.39715 D9 -2.14336 -0.00064 0.00000 -0.06079 -0.06069 -2.20405 D10 -0.44417 0.00166 0.00000 0.12929 0.12988 -0.31429 D11 -2.35366 0.00050 0.00000 0.10621 0.10615 -2.24751 D12 1.89476 -0.00021 0.00000 0.07872 0.07875 1.97352 D13 -0.42671 0.00154 0.00000 0.12813 0.12766 -0.29906 D14 -2.40568 0.00091 0.00000 0.10203 0.10104 -2.30464 D15 1.80261 0.00036 0.00000 0.08653 0.08678 1.88939 D16 1.53645 0.00011 0.00000 -0.02173 -0.02187 1.51458 D17 1.98983 0.00183 0.00000 -0.00628 -0.00787 1.98196 D18 -2.06282 -0.00047 0.00000 -0.00382 -0.00353 -2.06635 D19 -1.60944 0.00124 0.00000 0.01162 0.01047 -1.59897 D20 -1.18663 -0.00143 0.00000 0.06293 0.06336 -1.12328 D21 2.97830 0.00025 0.00000 0.07115 0.07131 3.04961 D22 0.07146 0.00197 0.00000 0.10630 0.10562 0.17708 D23 2.11471 0.00188 0.00000 0.08831 0.08899 2.20371 D24 0.18140 -0.00063 0.00000 -0.05261 -0.05328 0.12812 D25 1.78678 0.00160 0.00000 0.00832 0.00809 1.79487 D26 -1.79259 0.00124 0.00000 0.02588 0.02579 -1.76680 D27 1.43066 0.00185 0.00000 0.02811 0.02856 1.45922 D28 -1.47760 0.00237 0.00000 0.02698 0.02782 -1.44978 D29 -2.77378 0.00133 0.00000 -0.01174 -0.01149 -2.78528 D30 0.60114 0.00186 0.00000 -0.01288 -0.01223 0.58891 D31 -0.09241 0.00087 0.00000 0.00666 0.00682 -0.08559 D32 -3.00067 0.00140 0.00000 0.00553 0.00609 -2.99458 D33 1.11139 0.00039 0.00000 -0.04105 -0.04088 1.07051 D34 2.93942 -0.00002 0.00000 -0.02180 -0.02235 2.91707 D35 0.03080 0.00076 0.00000 -0.02469 -0.02452 0.00628 D36 -1.79775 0.00086 0.00000 -0.04293 -0.04239 -1.84013 D37 0.03029 0.00045 0.00000 -0.02368 -0.02386 0.00643 D38 -2.87834 0.00123 0.00000 -0.02657 -0.02603 -2.90437 D39 -0.58954 -0.00025 0.00000 0.01583 0.01508 -0.57446 D40 3.00592 -0.00053 0.00000 0.00041 -0.00047 3.00545 D41 2.78455 0.00070 0.00000 0.01486 0.01475 2.79929 D42 0.09682 0.00042 0.00000 -0.00056 -0.00080 0.09602 Item Value Threshold Converged? Maximum Force 0.004801 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.204110 0.001800 NO RMS Displacement 0.050903 0.001200 NO Predicted change in Energy=-1.032039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480939 -0.719885 0.275019 2 1 0 1.850072 -0.239776 1.157415 3 1 0 2.202691 -0.849795 -0.509614 4 6 0 0.396109 -1.562061 0.346969 5 1 0 0.295439 -2.366521 -0.356854 6 1 0 -0.101009 -1.708839 1.283815 7 6 0 0.833120 1.232074 -0.552708 8 1 0 0.772019 0.720475 -1.491091 9 1 0 1.701915 1.853704 -0.438448 10 6 0 -0.292449 1.491268 0.183611 11 1 0 -0.260912 2.268105 0.925290 12 6 0 -1.376269 0.612034 0.195270 13 1 0 -2.137065 0.751628 0.941052 14 6 0 -1.360274 -0.553858 -0.523777 15 1 0 -0.843248 -0.614671 -1.459460 16 1 0 -2.150571 -1.271110 -0.400549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070228 0.000000 3 H 1.073988 1.809820 0.000000 4 C 1.375243 2.125857 2.122450 0.000000 5 H 2.125108 3.038575 2.441598 1.073619 0.000000 6 H 2.120910 2.445575 3.043250 1.070678 1.811494 7 C 2.216968 2.474886 2.492340 2.967758 3.643809 8 H 2.386703 3.016433 2.340057 2.954614 3.323126 9 H 2.679781 2.636549 2.750408 3.740248 4.449172 10 C 2.835923 2.921507 3.490968 3.134264 3.939575 11 H 3.519231 3.286275 4.224877 3.928906 4.840783 12 C 3.153413 3.472835 3.929728 2.809097 3.459948 13 H 3.962185 4.114238 4.847934 3.481818 4.162270 14 C 2.956033 3.637496 3.575262 2.204439 2.460690 15 H 2.901954 3.773931 3.199255 2.386784 2.362483 16 H 3.734717 4.415433 4.374962 2.670021 2.680448 6 7 8 9 10 6 H 0.000000 7 C 3.590875 0.000000 8 H 3.789967 1.070527 0.000000 9 H 4.348383 1.074377 1.804708 0.000000 10 C 3.389363 1.369764 2.128812 2.120331 0.000000 11 H 3.996273 2.110627 3.049755 2.425737 1.074504 12 C 2.863158 2.413570 2.733261 3.379137 1.395656 13 H 3.211995 3.359188 3.791973 4.225560 2.126827 14 C 2.487392 2.828669 2.665763 3.896234 2.413128 15 H 3.045272 2.653841 2.095877 3.689606 2.727277 16 H 2.688754 3.897627 3.700977 4.960600 3.380029 11 12 13 14 15 11 H 0.000000 12 C 2.125917 0.000000 13 H 2.412447 1.074471 0.000000 14 C 3.357361 1.369887 2.110314 0.000000 15 H 3.786363 2.127686 3.050114 1.070755 0.000000 16 H 4.225483 2.121503 2.427251 1.074340 1.805907 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 1.539827 -0.685657 -0.206969 2 1 0 1.454907 -1.257451 -1.107650 3 1 0 2.042570 -1.181248 0.602406 4 6 0 1.518814 0.688608 -0.254399 5 1 0 2.035344 1.257979 0.495049 6 1 0 1.381505 1.185539 -1.192778 7 6 0 -0.435338 -1.420247 0.481541 8 1 0 -0.136546 -1.069706 1.447912 9 1 0 -0.366433 -2.484472 0.351298 10 6 0 -1.294629 -0.692065 -0.297961 11 1 0 -1.830590 -1.189556 -1.085239 12 6 0 -1.290099 0.703503 -0.282916 13 1 0 -1.827324 1.222701 -1.055126 14 6 0 -0.420723 1.408268 0.507071 15 1 0 -0.109630 1.025976 1.457645 16 1 0 -0.350917 2.475777 0.408284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4389957 3.6267912 2.3544001 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 227.5334249295 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= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.000058 0.000861 0.023917 Ang= 2.74 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) = -231.603105753 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000242194 -0.000145709 -0.000377801 2 1 -0.000320503 0.000233632 0.000398505 3 1 0.000156430 -0.000074598 0.000241274 4 6 0.000482388 -0.000117632 0.000330160 5 1 -0.000226008 0.000219614 -0.000227293 6 1 0.000120485 -0.000791644 0.000057325 7 6 -0.000203374 0.000602559 -0.000090926 8 1 -0.000301786 -0.000419619 -0.000009976 9 1 0.000028860 -0.000080929 -0.000048641 10 6 -0.000418210 -0.000622754 -0.000133819 11 1 0.000103854 -0.000088017 0.000061578 12 6 0.000240597 0.000780791 -0.000489102 13 1 0.000086937 -0.000012934 0.000079170 14 6 -0.000096695 0.000652538 0.000112281 15 1 -0.000004815 -0.000061239 -0.000027287 16 1 0.000109646 -0.000074059 0.000124551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791644 RMS 0.000305392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846421 RMS 0.000163412 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04703 0.00309 0.01358 0.01584 0.01835 Eigenvalues --- 0.02076 0.02239 0.02408 0.02633 0.02659 Eigenvalues --- 0.02767 0.03265 0.03999 0.04271 0.05265 Eigenvalues --- 0.05789 0.06942 0.07342 0.08330 0.08780 Eigenvalues --- 0.09709 0.10019 0.11689 0.13693 0.14862 Eigenvalues --- 0.15232 0.17458 0.17790 0.28669 0.32106 Eigenvalues --- 0.35765 0.38239 0.39177 0.39295 0.39592 Eigenvalues --- 0.39676 0.39887 0.40063 0.40298 0.63579 Eigenvalues --- 0.66100 0.72064 Eigenvectors required to have negative eigenvalues: D4 D39 A12 A28 D9 1 0.29145 -0.28797 -0.23472 0.22360 -0.22064 A3 D7 D30 A7 A19 1 0.21860 -0.21853 0.21424 -0.21372 -0.20372 RFO step: Lambda0=1.709771057D-06 Lambda=-2.49577567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03558523 RMS(Int)= 0.00093934 Iteration 2 RMS(Cart)= 0.00111457 RMS(Int)= 0.00034190 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00034190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02244 0.00018 0.00000 0.00130 0.00142 2.02386 R2 2.02954 -0.00006 0.00000 -0.00056 -0.00056 2.02899 R3 2.59883 -0.00009 0.00000 0.00234 0.00238 2.60121 R4 4.51021 0.00009 0.00000 -0.00366 -0.00378 4.50644 R5 4.67686 0.00022 0.00000 0.02173 0.02176 4.69861 R6 2.02885 0.00001 0.00000 0.00035 0.00035 2.02919 R7 2.02329 -0.00004 0.00000 0.00043 0.00032 2.02361 R8 5.41058 0.00051 0.00000 0.08046 0.08000 5.49059 R9 4.70049 0.00009 0.00000 -0.01488 -0.01449 4.68600 R10 2.02300 0.00013 0.00000 0.00127 0.00134 2.02435 R11 2.03028 -0.00003 0.00000 -0.00023 -0.00023 2.03005 R12 2.58848 -0.00024 0.00000 0.00139 0.00148 2.58996 R13 2.03052 -0.00002 0.00000 0.00001 0.00001 2.03053 R14 2.63741 -0.00085 0.00000 -0.00662 -0.00666 2.63074 R15 2.03046 -0.00001 0.00000 -0.00005 -0.00005 2.03040 R16 2.58871 -0.00042 0.00000 0.00088 0.00115 2.58986 R17 2.02343 0.00002 0.00000 0.00020 0.00020 2.02364 R18 2.03021 -0.00002 0.00000 -0.00018 -0.00018 2.03003 A1 2.00957 -0.00005 0.00000 -0.00094 -0.00122 2.00836 A2 2.09862 0.00009 0.00000 -0.00400 -0.00354 2.09508 A3 2.02843 0.00001 0.00000 0.02903 0.02886 2.05729 A4 2.08778 0.00001 0.00000 0.00169 0.00167 2.08946 A5 1.29948 0.00009 0.00000 0.01272 0.01316 1.31264 A6 1.74566 -0.00020 0.00000 -0.02999 -0.03066 1.71501 A7 1.11001 0.00001 0.00000 -0.01710 -0.01783 1.09218 A8 2.09269 0.00009 0.00000 -0.00331 -0.00337 2.08932 A9 2.08976 0.00001 0.00000 0.00607 0.00645 2.09621 A10 2.01237 -0.00004 0.00000 -0.00339 -0.00354 2.00883 A11 1.33153 0.00000 0.00000 -0.01884 -0.01977 1.31176 A12 1.08777 0.00011 0.00000 0.00910 0.00829 1.09606 A13 1.92297 -0.00004 0.00000 0.01144 0.01096 1.93393 A14 1.50909 -0.00004 0.00000 0.01932 0.01967 1.52876 A15 1.64962 -0.00006 0.00000 -0.03030 -0.03061 1.61901 A16 1.99971 0.00001 0.00000 0.00198 0.00164 2.00135 A17 2.11149 0.00008 0.00000 -0.00252 -0.00218 2.10931 A18 2.09190 -0.00004 0.00000 0.00166 0.00176 2.09366 A19 1.18404 0.00006 0.00000 -0.00587 -0.00653 1.17751 A20 2.07571 -0.00012 0.00000 -0.00180 -0.00157 2.07415 A21 2.12164 0.00006 0.00000 -0.00124 -0.00166 2.11998 A22 2.06290 0.00006 0.00000 0.00232 0.00244 2.06534 A23 1.73955 0.00011 0.00000 0.01712 0.01625 1.75579 A24 1.72825 -0.00003 0.00000 0.00972 0.00997 1.73822 A25 2.06441 0.00005 0.00000 0.00042 0.00049 2.06491 A26 2.12083 -0.00007 0.00000 -0.00279 -0.00299 2.11784 A27 2.07506 0.00001 0.00000 0.00108 0.00112 2.07618 A28 1.94358 -0.00005 0.00000 -0.00995 -0.01041 1.93316 A29 1.54985 -0.00028 0.00000 -0.02961 -0.02931 1.52054 A30 2.10907 -0.00003 0.00000 -0.00264 -0.00285 2.10623 A31 2.09371 0.00004 0.00000 0.00118 0.00153 2.09524 A32 2.00150 0.00000 0.00000 -0.00031 -0.00046 2.00104 D1 1.61047 0.00003 0.00000 -0.00291 -0.00285 1.60762 D2 -1.96915 0.00013 0.00000 -0.01010 -0.00960 -1.97875 D3 0.13871 -0.00007 0.00000 -0.02993 -0.03039 0.10832 D4 -2.64349 -0.00033 0.00000 -0.04270 -0.04302 -2.68651 D5 0.03849 -0.00019 0.00000 -0.04513 -0.04507 -0.00658 D6 0.04061 -0.00024 0.00000 -0.05095 -0.05088 -0.01027 D7 2.72259 -0.00010 0.00000 -0.05339 -0.05293 2.66966 D8 1.39715 -0.00024 0.00000 -0.05250 -0.05245 1.34470 D9 -2.20405 -0.00010 0.00000 -0.05493 -0.05450 -2.25855 D10 -0.31429 0.00017 0.00000 0.07036 0.07076 -0.24353 D11 -2.24751 0.00018 0.00000 0.06926 0.06907 -2.17844 D12 1.97352 0.00013 0.00000 0.06022 0.06007 2.03359 D13 -0.29906 0.00017 0.00000 0.06964 0.06948 -0.22958 D14 -2.30464 0.00017 0.00000 0.05908 0.05877 -2.24587 D15 1.88939 0.00021 0.00000 0.05555 0.05542 1.94481 D16 1.51458 -0.00017 0.00000 -0.01082 -0.01082 1.50376 D17 1.98196 -0.00029 0.00000 -0.00378 -0.00469 1.97727 D18 -2.06635 -0.00001 0.00000 -0.01327 -0.01289 -2.07924 D19 -1.59897 -0.00012 0.00000 -0.00623 -0.00677 -1.60573 D20 -1.12328 0.00025 0.00000 0.05967 0.05987 -1.06341 D21 3.04961 0.00018 0.00000 0.05145 0.05141 3.10102 D22 0.17708 0.00015 0.00000 0.07029 0.07022 0.24730 D23 2.20371 0.00002 0.00000 0.05569 0.05617 2.25988 D24 0.12812 -0.00006 0.00000 -0.02970 -0.02974 0.09838 D25 1.79487 -0.00013 0.00000 -0.00053 -0.00032 1.79455 D26 -1.76680 0.00000 0.00000 0.00272 0.00323 -1.76358 D27 1.45922 -0.00013 0.00000 -0.00427 -0.00396 1.45526 D28 -1.44978 -0.00014 0.00000 -0.00099 -0.00039 -1.45016 D29 -2.78528 -0.00019 0.00000 -0.01277 -0.01283 -2.79811 D30 0.58891 -0.00020 0.00000 -0.00949 -0.00926 0.57965 D31 -0.08559 -0.00005 0.00000 -0.00935 -0.00920 -0.09478 D32 -2.99458 -0.00005 0.00000 -0.00607 -0.00562 -3.00021 D33 1.07051 -0.00010 0.00000 -0.03233 -0.03254 1.03797 D34 2.91707 -0.00006 0.00000 -0.01030 -0.01056 2.90652 D35 0.00628 -0.00001 0.00000 -0.00407 -0.00401 0.00226 D36 -1.84013 -0.00009 0.00000 -0.02855 -0.02847 -1.86861 D37 0.00643 -0.00004 0.00000 -0.00652 -0.00649 -0.00006 D38 -2.90437 0.00001 0.00000 -0.00029 0.00005 -2.90432 D39 -0.57446 -0.00003 0.00000 -0.01301 -0.01334 -0.58780 D40 3.00545 -0.00006 0.00000 -0.00828 -0.00858 2.99687 D41 2.79929 0.00002 0.00000 -0.00666 -0.00667 2.79262 D42 0.09602 -0.00002 0.00000 -0.00192 -0.00191 0.09411 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.125122 0.001800 NO RMS Displacement 0.035715 0.001200 NO Predicted change in Energy=-1.329237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474783 -0.706203 0.301286 2 1 0 1.796557 -0.230726 1.205376 3 1 0 2.233777 -0.815648 -0.450224 4 6 0 0.404266 -1.571281 0.320989 5 1 0 0.330621 -2.343842 -0.421156 6 1 0 -0.104768 -1.775051 1.240812 7 6 0 0.830566 1.218217 -0.569338 8 1 0 0.756894 0.686550 -1.496405 9 1 0 1.703432 1.837379 -0.475691 10 6 0 -0.287803 1.495129 0.172934 11 1 0 -0.242390 2.279752 0.905650 12 6 0 -1.373486 0.624289 0.203789 13 1 0 -2.123221 0.771185 0.959265 14 6 0 -1.367235 -0.548265 -0.505674 15 1 0 -0.867759 -0.612379 -1.450744 16 1 0 -2.153726 -1.266335 -0.364929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070978 0.000000 3 H 1.073693 1.809505 0.000000 4 C 1.376502 2.125489 2.124349 0.000000 5 H 2.124357 3.042998 2.440947 1.073803 0.000000 6 H 2.126060 2.449742 3.041192 1.070847 1.809758 7 C 2.208256 2.486400 2.473822 2.959006 3.600024 8 H 2.384705 3.036760 2.352079 2.919772 3.243632 9 H 2.669416 2.666779 2.705636 3.733831 4.401158 10 C 2.822950 2.896389 3.476548 3.147023 3.933585 11 H 3.497123 3.248021 4.189427 3.948475 4.844211 12 C 3.145211 3.432696 3.938718 2.827484 3.479129 13 H 3.944775 4.053277 4.846456 3.504674 4.198845 14 C 2.958581 3.610831 3.611351 2.206389 2.472642 15 H 2.926758 3.781429 3.265254 2.382557 2.343956 16 H 3.731443 4.375280 4.411414 2.665858 2.708535 6 7 8 9 10 6 H 0.000000 7 C 3.620932 0.000000 8 H 3.780780 1.071238 0.000000 9 H 4.389262 1.074256 1.806156 0.000000 10 C 3.444988 1.370547 2.128823 2.121996 0.000000 11 H 4.070958 2.110375 3.050693 2.426936 1.074508 12 C 2.905494 2.410047 2.726363 3.376494 1.392129 13 H 3.261401 3.355790 3.785835 4.223641 2.123952 14 C 2.479726 2.820433 2.649196 3.888598 2.408556 15 H 3.029593 2.648068 2.080577 3.682807 2.722916 16 H 2.652437 3.888545 3.683165 4.952068 3.375892 11 12 13 14 15 11 H 0.000000 12 C 2.124276 0.000000 13 H 2.411675 1.074442 0.000000 14 C 3.354816 1.370495 2.111518 0.000000 15 H 3.782605 2.126637 3.049357 1.070862 0.000000 16 H 4.224015 2.122892 2.430207 1.074244 1.805648 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 1.526559 -0.691058 -0.235362 2 1 0 1.415857 -1.220573 -1.159675 3 1 0 2.037594 -1.230539 0.539634 4 6 0 1.532023 0.685402 -0.226151 5 1 0 2.039350 1.210311 0.561341 6 1 0 1.431718 1.229062 -1.143258 7 6 0 -0.429393 -1.409084 0.496133 8 1 0 -0.121423 -1.038539 1.452899 9 1 0 -0.359717 -2.475260 0.384608 10 6 0 -1.295882 -0.694007 -0.288890 11 1 0 -1.830842 -1.204619 -1.068417 12 6 0 -1.294693 0.698120 -0.290807 13 1 0 -1.828828 1.207053 -1.071904 14 6 0 -0.424111 1.411340 0.491280 15 1 0 -0.122966 1.042035 1.450274 16 1 0 -0.347766 2.476787 0.377281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4547934 3.6235211 2.3564388 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 227.6284461046 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000349 -0.000107 0.000746 Ang= 0.10 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=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) = -231.603197019 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.000009475 0.000649987 -0.000060230 2 1 -0.000127366 -0.000237549 0.000039002 3 1 -0.000056069 0.000087682 -0.000193852 4 6 -0.000907665 0.000358071 -0.000189310 5 1 0.000218115 -0.000129787 0.000106536 6 1 0.000226516 0.000135079 0.000115068 7 6 0.000626920 -0.000857217 0.000093122 8 1 -0.000035086 0.000459559 0.000174569 9 1 -0.000031814 0.000071331 -0.000068278 10 6 0.001197750 0.001034122 0.000025097 11 1 -0.000144039 0.000127826 -0.000136043 12 6 -0.000734601 -0.001123179 0.000588170 13 1 -0.000101403 0.000005319 -0.000071804 14 6 0.000250860 -0.000638095 -0.000310453 15 1 -0.000209318 -0.000098396 -0.000061924 16 1 -0.000163326 0.000155247 -0.000049670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197750 RMS 0.000420449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558320 RMS 0.000233172 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 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 --- -0.05026 0.00365 0.01233 0.01573 0.01814 Eigenvalues --- 0.01973 0.02214 0.02323 0.02618 0.02716 Eigenvalues --- 0.02836 0.03253 0.03930 0.04313 0.05342 Eigenvalues --- 0.05862 0.06946 0.07319 0.08328 0.08740 Eigenvalues --- 0.09725 0.10020 0.11651 0.13628 0.14902 Eigenvalues --- 0.15300 0.17475 0.17802 0.28619 0.32269 Eigenvalues --- 0.35745 0.38176 0.39177 0.39295 0.39592 Eigenvalues --- 0.39671 0.39886 0.40063 0.40299 0.63383 Eigenvalues --- 0.66072 0.72145 Eigenvectors required to have negative eigenvalues: D39 D4 A12 D9 A3 1 -0.28204 0.27544 -0.24192 -0.24024 0.23015 D7 A28 A7 A19 D30 1 -0.22848 0.22713 -0.22136 -0.20815 0.20626 RFO step: Lambda0=6.963407341D-06 Lambda=-3.08211580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506362 RMS(Int)= 0.00001946 Iteration 2 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02386 -0.00002 0.00000 -0.00037 -0.00037 2.02348 R2 2.02899 0.00009 0.00000 0.00011 0.00011 2.02910 R3 2.60121 0.00039 0.00000 -0.00143 -0.00143 2.59978 R4 4.50644 -0.00024 0.00000 0.00158 0.00158 4.50802 R5 4.69861 -0.00025 0.00000 -0.00281 -0.00281 4.69580 R6 2.02919 0.00000 0.00000 -0.00007 -0.00007 2.02912 R7 2.02361 0.00002 0.00000 -0.00028 -0.00028 2.02333 R8 5.49059 -0.00047 0.00000 -0.01456 -0.01456 5.47603 R9 4.68600 0.00005 0.00000 0.00809 0.00809 4.69410 R10 2.02435 -0.00035 0.00000 -0.00116 -0.00116 2.02318 R11 2.03005 0.00001 0.00000 0.00004 0.00004 2.03009 R12 2.58996 0.00002 0.00000 -0.00121 -0.00121 2.58875 R13 2.03053 -0.00001 0.00000 -0.00009 -0.00009 2.03044 R14 2.63074 0.00156 0.00000 0.00569 0.00569 2.63643 R15 2.03040 0.00002 0.00000 0.00006 0.00006 2.03046 R16 2.58986 0.00052 0.00000 -0.00105 -0.00104 2.58882 R17 2.02364 -0.00004 0.00000 -0.00008 -0.00008 2.02355 R18 2.03003 0.00001 0.00000 0.00009 0.00009 2.03012 A1 2.00836 0.00014 0.00000 0.00225 0.00223 2.01059 A2 2.09508 -0.00021 0.00000 -0.00116 -0.00116 2.09392 A3 2.05729 0.00010 0.00000 -0.00468 -0.00468 2.05261 A4 2.08946 -0.00002 0.00000 0.00103 0.00103 2.09049 A5 1.31264 -0.00019 0.00000 -0.00466 -0.00465 1.30799 A6 1.71501 0.00029 0.00000 0.00468 0.00467 1.71968 A7 1.09218 -0.00017 0.00000 0.00331 0.00330 1.09548 A8 2.08932 -0.00009 0.00000 0.00069 0.00069 2.09001 A9 2.09621 -0.00016 0.00000 -0.00189 -0.00189 2.09432 A10 2.00883 0.00013 0.00000 0.00132 0.00132 2.01015 A11 1.31176 -0.00016 0.00000 0.00317 0.00316 1.31492 A12 1.09606 -0.00018 0.00000 -0.00018 -0.00019 1.09586 A13 1.93393 0.00024 0.00000 -0.00125 -0.00126 1.93267 A14 1.52876 0.00013 0.00000 -0.00085 -0.00085 1.52791 A15 1.61901 -0.00016 0.00000 0.00251 0.00250 1.62151 A16 2.00135 -0.00005 0.00000 -0.00011 -0.00011 2.00124 A17 2.10931 -0.00007 0.00000 -0.00030 -0.00029 2.10902 A18 2.09366 0.00004 0.00000 0.00020 0.00020 2.09386 A19 1.17751 -0.00016 0.00000 0.00140 0.00140 1.17890 A20 2.07415 0.00010 0.00000 0.00140 0.00140 2.07554 A21 2.11998 -0.00002 0.00000 0.00010 0.00010 2.12008 A22 2.06534 -0.00008 0.00000 -0.00120 -0.00120 2.06414 A23 1.75579 -0.00013 0.00000 -0.00163 -0.00165 1.75414 A24 1.73822 0.00003 0.00000 -0.00106 -0.00105 1.73716 A25 2.06491 -0.00007 0.00000 -0.00088 -0.00088 2.06402 A26 2.11784 0.00017 0.00000 0.00258 0.00257 2.12041 A27 2.07618 -0.00009 0.00000 -0.00052 -0.00052 2.07566 A28 1.93316 0.00008 0.00000 -0.00155 -0.00155 1.93161 A29 1.52054 0.00035 0.00000 0.00762 0.00761 1.52815 A30 2.10623 0.00011 0.00000 0.00311 0.00309 2.10931 A31 2.09524 -0.00007 0.00000 -0.00161 -0.00159 2.09365 A32 2.00104 -0.00007 0.00000 0.00011 0.00011 2.00115 D1 1.60762 -0.00015 0.00000 -0.00388 -0.00389 1.60373 D2 -1.97875 -0.00036 0.00000 0.00131 0.00131 -1.97744 D3 0.10832 -0.00004 0.00000 0.00266 0.00265 0.11097 D4 -2.68651 0.00031 0.00000 0.00413 0.00413 -2.68239 D5 -0.00658 0.00007 0.00000 0.00476 0.00476 -0.00181 D6 -0.01027 0.00012 0.00000 0.00983 0.00983 -0.00044 D7 2.66966 -0.00012 0.00000 0.01046 0.01047 2.68013 D8 1.34470 0.00006 0.00000 0.00707 0.00708 1.35178 D9 -2.25855 -0.00018 0.00000 0.00770 0.00772 -2.25083 D10 -0.24353 0.00006 0.00000 -0.00636 -0.00635 -0.24988 D11 -2.17844 0.00000 0.00000 -0.00712 -0.00713 -2.18557 D12 2.03359 0.00008 0.00000 -0.00704 -0.00705 2.02654 D13 -0.22958 0.00004 0.00000 -0.00640 -0.00640 -0.23599 D14 -2.24587 0.00000 0.00000 -0.00577 -0.00578 -2.25165 D15 1.94481 -0.00005 0.00000 -0.00590 -0.00590 1.93892 D16 1.50376 0.00016 0.00000 0.00163 0.00163 1.50540 D17 1.97727 0.00038 0.00000 0.00143 0.00141 1.97868 D18 -2.07924 -0.00011 0.00000 0.00212 0.00213 -2.07711 D19 -1.60573 0.00010 0.00000 0.00192 0.00191 -1.60382 D20 -1.06341 -0.00022 0.00000 -0.00847 -0.00848 -1.07188 D21 3.10102 -0.00011 0.00000 -0.00668 -0.00669 3.09433 D22 0.24730 0.00016 0.00000 -0.00818 -0.00817 0.23913 D23 2.25988 0.00024 0.00000 -0.00524 -0.00523 2.25465 D24 0.09838 -0.00001 0.00000 0.00276 0.00276 0.10114 D25 1.79455 0.00024 0.00000 0.00107 0.00107 1.79562 D26 -1.76358 0.00006 0.00000 0.00060 0.00061 -1.76297 D27 1.45526 0.00012 0.00000 0.00306 0.00307 1.45833 D28 -1.45016 0.00015 0.00000 0.00177 0.00177 -1.44839 D29 -2.79811 0.00027 0.00000 0.00317 0.00316 -2.79494 D30 0.57965 0.00031 0.00000 0.00187 0.00187 0.58152 D31 -0.09478 0.00006 0.00000 0.00259 0.00260 -0.09219 D32 -3.00021 0.00009 0.00000 0.00130 0.00130 -2.99891 D33 1.03797 0.00007 0.00000 0.00421 0.00421 1.04218 D34 2.90652 0.00000 0.00000 0.00161 0.00161 2.90813 D35 0.00226 -0.00006 0.00000 -0.00397 -0.00397 -0.00171 D36 -1.86861 0.00008 0.00000 0.00258 0.00258 -1.86602 D37 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00007 D38 -2.90432 -0.00005 0.00000 -0.00560 -0.00559 -2.90991 D39 -0.58780 -0.00006 0.00000 0.00897 0.00897 -0.57883 D40 2.99687 0.00003 0.00000 0.00476 0.00476 3.00163 D41 2.79262 -0.00011 0.00000 0.00339 0.00340 2.79602 D42 0.09411 -0.00002 0.00000 -0.00082 -0.00081 0.09330 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.017310 0.001800 NO RMS Displacement 0.005060 0.001200 NO Predicted change in Energy=-1.194864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476211 -0.708496 0.298384 2 1 0 1.801905 -0.232112 1.200358 3 1 0 2.229709 -0.817630 -0.458765 4 6 0 0.404269 -1.570426 0.324746 5 1 0 0.327026 -2.347323 -0.412435 6 1 0 -0.102864 -1.765891 1.247245 7 6 0 0.832511 1.220963 -0.567023 8 1 0 0.760082 0.692055 -1.495056 9 1 0 1.704749 1.840705 -0.471160 10 6 0 -0.286437 1.494911 0.174296 11 1 0 -0.244797 2.279243 0.907478 12 6 0 -1.373038 0.620342 0.203347 13 1 0 -2.123921 0.766785 0.957818 14 6 0 -1.369366 -0.549453 -0.509614 15 1 0 -0.866662 -0.616211 -1.452738 16 1 0 -2.158868 -1.264689 -0.370940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070782 0.000000 3 H 1.073752 1.810673 0.000000 4 C 1.375747 2.123951 2.124341 0.000000 5 H 2.124063 3.041461 2.441784 1.073765 0.000000 6 H 2.124123 2.445981 3.041474 1.070698 1.810360 7 C 2.210451 2.484912 2.473812 2.961503 3.607226 8 H 2.385542 3.033931 2.347946 2.925253 3.255369 9 H 2.672612 2.664579 2.709702 3.736380 4.409212 10 C 2.824417 2.897686 3.475572 3.145791 3.934889 11 H 3.501350 3.252949 4.192902 3.947254 4.845025 12 C 3.145324 3.435255 3.935218 2.823654 3.475118 13 H 3.946171 4.058169 4.844706 3.500726 4.193138 14 C 2.962341 3.616859 3.609411 2.210051 2.473767 15 H 2.926431 3.782552 3.258230 2.384374 2.346033 16 H 3.737800 4.384395 4.412163 2.673411 2.711731 6 7 8 9 10 6 H 0.000000 7 C 3.617705 0.000000 8 H 3.782379 1.070623 0.000000 9 H 4.384965 1.074277 1.805590 0.000000 10 C 3.437695 1.369907 2.127560 2.121558 0.000000 11 H 4.061858 2.110617 3.049773 2.427692 1.074461 12 C 2.897788 2.412190 2.727621 3.378908 1.395140 13 H 3.253135 3.357366 3.786773 4.225400 2.126129 14 C 2.484010 2.825939 2.654617 3.894165 2.412445 15 H 3.032335 2.654598 2.087978 3.689457 2.727771 16 H 2.663997 3.894260 3.689547 4.957929 3.379152 11 12 13 14 15 11 H 0.000000 12 C 2.126189 0.000000 13 H 2.412710 1.074475 0.000000 14 C 3.357726 1.369945 2.110733 0.000000 15 H 3.786950 2.127933 3.050272 1.070817 0.000000 16 H 4.225810 2.121480 2.427695 1.074293 1.805715 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 1.530019 -0.687843 -0.231107 2 1 0 1.422436 -1.221942 -1.152919 3 1 0 2.037765 -1.221720 0.549991 4 6 0 1.529742 0.687903 -0.229802 5 1 0 2.037071 1.220063 0.552754 6 1 0 1.423644 1.224037 -1.150507 7 6 0 -0.428033 -1.412798 0.494542 8 1 0 -0.122682 -1.043623 1.451989 9 1 0 -0.356815 -2.478743 0.381584 10 6 0 -1.293760 -0.697804 -0.290280 11 1 0 -1.829427 -1.206966 -1.070204 12 6 0 -1.293229 0.697336 -0.291227 13 1 0 -1.828491 1.205744 -1.071940 14 6 0 -0.428449 1.413141 0.493966 15 1 0 -0.122775 1.044355 1.451677 16 1 0 -0.358468 2.479186 0.381016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432094 3.6240637 2.3540843 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 227.5358792200 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000155 0.000268 -0.001005 Ang= 0.12 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) = -231.603207955 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 -0.000176485 -0.000269529 0.000098125 2 1 0.000046967 -0.000017543 -0.000013412 3 1 -0.000007447 0.000007091 0.000009443 4 6 0.000433015 -0.000127911 0.000060230 5 1 -0.000007681 -0.000012797 0.000015012 6 1 -0.000012535 0.000000044 0.000053959 7 6 -0.000248386 0.000266900 0.000080402 8 1 -0.000005145 -0.000064511 -0.000084750 9 1 0.000000410 0.000012870 -0.000006410 10 6 -0.000108514 -0.000332930 -0.000024614 11 1 0.000006311 -0.000022331 0.000024034 12 6 0.000183430 0.000167352 -0.000299117 13 1 -0.000004446 -0.000012598 -0.000020167 14 6 -0.000088841 0.000377576 0.000043835 15 1 -0.000074870 0.000081579 0.000014629 16 1 0.000064216 -0.000053264 0.000048801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433015 RMS 0.000139084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366995 RMS 0.000078888 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 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 --- -0.05142 0.00091 0.01133 0.01546 0.01793 Eigenvalues --- 0.02029 0.02228 0.02360 0.02613 0.02745 Eigenvalues --- 0.02935 0.03261 0.03927 0.04384 0.05450 Eigenvalues --- 0.05837 0.06928 0.07350 0.08337 0.08726 Eigenvalues --- 0.09740 0.10030 0.11683 0.13635 0.14925 Eigenvalues --- 0.15311 0.17490 0.17805 0.28692 0.32644 Eigenvalues --- 0.35799 0.38212 0.39177 0.39298 0.39592 Eigenvalues --- 0.39673 0.39886 0.40064 0.40300 0.63486 Eigenvalues --- 0.66131 0.72158 Eigenvectors required to have negative eigenvalues: D39 D4 D7 D9 A3 1 -0.30076 0.26525 -0.23848 -0.23846 0.23810 A28 A7 A12 D41 A19 1 0.22813 -0.22440 -0.22386 -0.22092 -0.20283 RFO step: Lambda0=1.040083364D-06 Lambda=-4.61192051D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715360 RMS(Int)= 0.00003641 Iteration 2 RMS(Cart)= 0.00004331 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02348 -0.00003 0.00000 -0.00013 -0.00013 2.02336 R2 2.02910 -0.00001 0.00000 0.00004 0.00004 2.02913 R3 2.59978 -0.00028 0.00000 0.00038 0.00038 2.60016 R4 4.50802 0.00013 0.00000 0.00065 0.00065 4.50867 R5 4.69580 0.00009 0.00000 -0.00317 -0.00316 4.69264 R6 2.02912 0.00000 0.00000 -0.00006 -0.00006 2.02907 R7 2.02333 -0.00004 0.00000 0.00031 0.00031 2.02364 R8 5.47603 0.00013 0.00000 -0.00699 -0.00700 5.46902 R9 4.69410 0.00017 0.00000 0.00254 0.00255 4.69665 R10 2.02318 0.00010 0.00000 0.00066 0.00067 2.02385 R11 2.03009 0.00001 0.00000 0.00006 0.00006 2.03015 R12 2.58875 -0.00015 0.00000 0.00044 0.00044 2.58919 R13 2.03044 0.00000 0.00000 0.00008 0.00008 2.03052 R14 2.63643 -0.00037 0.00000 -0.00365 -0.00366 2.63278 R15 2.03046 -0.00001 0.00000 -0.00004 -0.00004 2.03043 R16 2.58882 -0.00033 0.00000 0.00026 0.00027 2.58909 R17 2.02355 -0.00005 0.00000 -0.00010 -0.00010 2.02345 R18 2.03012 -0.00001 0.00000 -0.00006 -0.00006 2.03006 A1 2.01059 -0.00002 0.00000 -0.00098 -0.00098 2.00960 A2 2.09392 0.00003 0.00000 0.00046 0.00048 2.09440 A3 2.05261 -0.00004 0.00000 -0.00352 -0.00354 2.04907 A4 2.09049 0.00001 0.00000 -0.00065 -0.00065 2.08983 A5 1.30799 0.00004 0.00000 -0.00164 -0.00162 1.30637 A6 1.71968 -0.00003 0.00000 0.00664 0.00662 1.72629 A7 1.09548 0.00007 0.00000 0.00173 0.00170 1.09718 A8 2.09001 0.00003 0.00000 0.00094 0.00094 2.09095 A9 2.09432 0.00002 0.00000 -0.00174 -0.00173 2.09259 A10 2.01015 -0.00002 0.00000 0.00024 0.00024 2.01039 A11 1.31492 0.00007 0.00000 0.00205 0.00201 1.31692 A12 1.09586 0.00012 0.00000 -0.00369 -0.00372 1.09215 A13 1.93267 -0.00007 0.00000 -0.00122 -0.00124 1.93143 A14 1.52791 -0.00001 0.00000 -0.00454 -0.00452 1.52339 A15 1.62151 0.00004 0.00000 0.00740 0.00739 1.62890 A16 2.00124 0.00001 0.00000 -0.00056 -0.00057 2.00067 A17 2.10902 0.00002 0.00000 0.00025 0.00026 2.10927 A18 2.09386 -0.00001 0.00000 -0.00067 -0.00066 2.09320 A19 1.17890 0.00005 0.00000 0.00001 -0.00002 1.17888 A20 2.07554 -0.00002 0.00000 -0.00058 -0.00057 2.07498 A21 2.12008 0.00003 0.00000 0.00080 0.00078 2.12087 A22 2.06414 -0.00001 0.00000 0.00002 0.00002 2.06416 A23 1.75414 -0.00001 0.00000 -0.00384 -0.00387 1.75027 A24 1.73716 -0.00002 0.00000 -0.00236 -0.00235 1.73481 A25 2.06402 0.00001 0.00000 0.00039 0.00039 2.06441 A26 2.12041 0.00001 0.00000 -0.00084 -0.00084 2.11957 A27 2.07566 -0.00003 0.00000 -0.00020 -0.00021 2.07545 A28 1.93161 0.00003 0.00000 0.00544 0.00542 1.93703 A29 1.52815 -0.00007 0.00000 0.00187 0.00189 1.53004 A30 2.10931 -0.00005 0.00000 -0.00224 -0.00224 2.10707 A31 2.09365 0.00003 0.00000 0.00095 0.00096 2.09461 A32 2.00115 0.00002 0.00000 0.00025 0.00024 2.00139 D1 1.60373 0.00002 0.00000 0.00289 0.00289 1.60662 D2 -1.97744 0.00006 0.00000 -0.00003 0.00000 -1.97744 D3 0.11097 0.00001 0.00000 0.00686 0.00685 0.11782 D4 -2.68239 -0.00004 0.00000 0.01128 0.01127 -2.67112 D5 -0.00181 0.00004 0.00000 0.00998 0.00998 0.00817 D6 -0.00044 0.00000 0.00000 0.00818 0.00818 0.00774 D7 2.68013 0.00007 0.00000 0.00688 0.00689 2.68702 D8 1.35178 0.00003 0.00000 0.00994 0.00994 1.36172 D9 -2.25083 0.00010 0.00000 0.00864 0.00865 -2.24218 D10 -0.24988 -0.00001 0.00000 -0.01568 -0.01567 -0.26555 D11 -2.18557 -0.00001 0.00000 -0.01414 -0.01414 -2.19971 D12 2.02654 -0.00002 0.00000 -0.01193 -0.01194 2.01460 D13 -0.23599 -0.00001 0.00000 -0.01509 -0.01510 -0.25109 D14 -2.25165 -0.00001 0.00000 -0.01252 -0.01253 -2.26418 D15 1.93892 0.00001 0.00000 -0.01155 -0.01155 1.92737 D16 1.50540 -0.00006 0.00000 0.00199 0.00198 1.50738 D17 1.97868 -0.00015 0.00000 0.00016 0.00013 1.97881 D18 -2.07711 0.00003 0.00000 0.00095 0.00096 -2.07615 D19 -1.60382 -0.00006 0.00000 -0.00087 -0.00089 -1.60472 D20 -1.07188 0.00004 0.00000 -0.01263 -0.01262 -1.08450 D21 3.09433 0.00003 0.00000 -0.01110 -0.01110 3.08324 D22 0.23913 -0.00004 0.00000 -0.01491 -0.01492 0.22421 D23 2.25465 -0.00004 0.00000 -0.01318 -0.01317 2.24148 D24 0.10114 0.00000 0.00000 0.00644 0.00644 0.10757 D25 1.79562 -0.00004 0.00000 0.00020 0.00021 1.79583 D26 -1.76297 -0.00001 0.00000 -0.00242 -0.00240 -1.76537 D27 1.45833 -0.00001 0.00000 0.00047 0.00048 1.45881 D28 -1.44839 -0.00002 0.00000 -0.00075 -0.00073 -1.44912 D29 -2.79494 -0.00007 0.00000 0.00419 0.00418 -2.79076 D30 0.58152 -0.00008 0.00000 0.00297 0.00298 0.58450 D31 -0.09219 -0.00003 0.00000 0.00147 0.00148 -0.09071 D32 -2.99891 -0.00004 0.00000 0.00026 0.00027 -2.99863 D33 1.04218 0.00001 0.00000 0.00611 0.00610 1.04828 D34 2.90813 -0.00002 0.00000 0.00106 0.00105 2.90918 D35 -0.00171 0.00000 0.00000 0.00432 0.00432 0.00261 D36 -1.86602 0.00000 0.00000 0.00498 0.00498 -1.86104 D37 -0.00007 -0.00003 0.00000 -0.00007 -0.00007 -0.00014 D38 -2.90991 -0.00001 0.00000 0.00319 0.00320 -2.90671 D39 -0.57883 -0.00007 0.00000 -0.00522 -0.00523 -0.58407 D40 3.00163 -0.00006 0.00000 -0.00255 -0.00257 2.99906 D41 2.79602 -0.00006 0.00000 -0.00202 -0.00202 2.79400 D42 0.09330 -0.00004 0.00000 0.00065 0.00064 0.09394 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.023437 0.001800 NO RMS Displacement 0.007151 0.001200 NO Predicted change in Energy=-1.802614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476640 -0.710894 0.292625 2 1 0 1.813063 -0.235322 1.191001 3 1 0 2.223487 -0.824957 -0.470391 4 6 0 0.401957 -1.569338 0.329551 5 1 0 0.319445 -2.352797 -0.400032 6 1 0 -0.101437 -1.754807 1.256342 7 6 0 0.832145 1.222809 -0.563458 8 1 0 0.762300 0.698758 -1.494843 9 1 0 1.703487 1.843146 -0.463011 10 6 0 -0.288987 1.493887 0.176044 11 1 0 -0.249434 2.277018 0.910689 12 6 0 -1.374064 0.620373 0.200571 13 1 0 -2.127213 0.765091 0.953086 14 6 0 -1.365739 -0.549866 -0.511899 15 1 0 -0.861507 -0.612990 -1.454395 16 1 0 -2.153635 -1.267340 -0.375938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070714 0.000000 3 H 1.073771 1.810067 0.000000 4 C 1.375948 2.124363 2.124142 0.000000 5 H 2.124787 3.040721 2.442257 1.073736 0.000000 6 H 2.123401 2.445080 3.041628 1.070863 1.810611 7 C 2.210760 2.483238 2.477466 2.962872 3.615872 8 H 2.385884 3.031562 2.346545 2.933005 3.272112 9 H 2.673119 2.658531 2.718313 3.737269 4.418764 10 C 2.827028 2.904981 3.479574 3.143933 3.936881 11 H 3.505560 3.262564 4.200591 3.944171 4.845286 12 C 3.147580 3.445424 3.934659 2.822361 3.473965 13 H 3.949999 4.072249 4.845939 3.497864 4.187874 14 C 2.958429 3.619888 3.599991 2.207285 2.470408 15 H 2.920376 3.780751 3.245055 2.386086 2.352288 16 H 3.733029 4.388058 4.400434 2.668327 2.700911 6 7 8 9 10 6 H 0.000000 7 C 3.612402 0.000000 8 H 3.786164 1.070975 0.000000 9 H 4.377121 1.074311 1.805585 0.000000 10 C 3.428736 1.370139 2.128215 2.121397 0.000000 11 H 4.049320 2.110516 3.049770 2.426767 1.074506 12 C 2.894082 2.411230 2.728484 3.377401 1.393206 13 H 3.247401 3.356667 3.787618 4.223956 2.124621 14 C 2.485360 2.824134 2.655897 3.892178 2.410309 15 H 3.038017 2.651865 2.087838 3.687091 2.724892 16 H 2.667110 3.892415 3.690551 4.955815 3.377273 11 12 13 14 15 11 H 0.000000 12 C 2.124508 0.000000 13 H 2.411177 1.074456 0.000000 14 C 3.355766 1.370089 2.110720 0.000000 15 H 3.784230 2.126690 3.049112 1.070762 0.000000 16 H 4.224200 2.122158 2.428534 1.074260 1.805779 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 1.530203 -0.690650 -0.225467 2 1 0 1.428357 -1.232394 -1.143383 3 1 0 2.036069 -1.217607 0.561553 4 6 0 1.529442 0.685265 -0.234933 5 1 0 2.040421 1.224554 0.540293 6 1 0 1.419349 1.212610 -1.160424 7 6 0 -0.432678 -1.412842 0.490771 8 1 0 -0.128734 -1.049548 1.451304 9 1 0 -0.364722 -2.478528 0.373128 10 6 0 -1.296041 -0.692306 -0.291989 11 1 0 -1.833270 -1.197757 -1.073313 12 6 0 -1.292369 0.700891 -0.288394 13 1 0 -1.826708 1.213403 -1.067026 14 6 0 -0.422529 1.411268 0.496390 15 1 0 -0.119461 1.038269 1.453235 16 1 0 -0.347466 2.477239 0.386363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485269 3.6236471 2.3547661 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 227.5784191323 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000275 -0.000060 0.001228 Ang= -0.14 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) = -231.603202733 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.000150438 0.000374079 -0.000103931 2 1 -0.000060114 0.000046794 0.000070908 3 1 0.000032947 -0.000045950 0.000020342 4 6 -0.000405655 0.000190845 -0.000034120 5 1 0.000004423 0.000045243 -0.000044182 6 1 0.000039261 -0.000167251 -0.000035511 7 6 0.000261780 -0.000276894 -0.000141051 8 1 -0.000059088 0.000027762 0.000129438 9 1 -0.000006257 -0.000003343 -0.000029013 10 6 0.000576597 0.000664262 0.000042579 11 1 0.000020678 -0.000010175 0.000006698 12 6 -0.000575485 -0.000471463 0.000334015 13 1 -0.000043285 0.000016391 -0.000010989 14 6 0.000151391 -0.000298478 -0.000132052 15 1 -0.000008821 -0.000164196 -0.000056588 16 1 -0.000078810 0.000072374 -0.000016546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664262 RMS 0.000215375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869889 RMS 0.000120879 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 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 --- -0.05463 0.00301 0.01038 0.01535 0.01801 Eigenvalues --- 0.02015 0.02264 0.02344 0.02614 0.02723 Eigenvalues --- 0.02926 0.03298 0.03947 0.04394 0.05494 Eigenvalues --- 0.05902 0.06921 0.07355 0.08344 0.08735 Eigenvalues --- 0.09749 0.10043 0.11662 0.13650 0.14947 Eigenvalues --- 0.15424 0.17499 0.17857 0.28714 0.32831 Eigenvalues --- 0.35795 0.38235 0.39177 0.39302 0.39592 Eigenvalues --- 0.39674 0.39886 0.40065 0.40300 0.63525 Eigenvalues --- 0.66170 0.72268 Eigenvectors required to have negative eigenvalues: D39 D4 A28 A3 D7 1 -0.30226 0.28025 0.23572 0.22967 -0.22037 A7 A12 D9 D41 A19 1 -0.21903 -0.21747 -0.21675 -0.21426 -0.20162 RFO step: Lambda0=8.886433667D-07 Lambda=-1.23619681D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643062 RMS(Int)= 0.00002989 Iteration 2 RMS(Cart)= 0.00003574 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02336 0.00006 0.00000 0.00010 0.00010 2.02346 R2 2.02913 0.00001 0.00000 -0.00004 -0.00004 2.02910 R3 2.60016 0.00033 0.00000 -0.00015 -0.00014 2.60002 R4 4.50867 -0.00013 0.00000 -0.00034 -0.00035 4.50832 R5 4.69264 -0.00009 0.00000 0.00336 0.00337 4.69601 R6 2.02907 0.00000 0.00000 0.00006 0.00006 2.02913 R7 2.02364 0.00004 0.00000 -0.00017 -0.00017 2.02347 R8 5.46902 -0.00013 0.00000 0.00846 0.00844 5.47747 R9 4.69665 -0.00009 0.00000 -0.00239 -0.00238 4.69427 R10 2.02385 -0.00013 0.00000 -0.00036 -0.00036 2.02349 R11 2.03015 -0.00001 0.00000 -0.00005 -0.00005 2.03011 R12 2.58919 0.00009 0.00000 -0.00026 -0.00026 2.58893 R13 2.03052 0.00000 0.00000 -0.00006 -0.00006 2.03046 R14 2.63278 0.00087 0.00000 0.00227 0.00226 2.63504 R15 2.03043 0.00002 0.00000 0.00002 0.00002 2.03045 R16 2.58909 0.00035 0.00000 -0.00014 -0.00014 2.58896 R17 2.02345 0.00006 0.00000 0.00006 0.00006 2.02351 R18 2.03006 0.00001 0.00000 0.00005 0.00005 2.03010 A1 2.00960 0.00001 0.00000 0.00055 0.00055 2.01015 A2 2.09440 0.00003 0.00000 -0.00055 -0.00054 2.09386 A3 2.04907 0.00004 0.00000 0.00389 0.00388 2.05295 A4 2.08983 -0.00007 0.00000 0.00048 0.00048 2.09031 A5 1.30637 -0.00002 0.00000 0.00189 0.00190 1.30827 A6 1.72629 0.00002 0.00000 -0.00587 -0.00588 1.72041 A7 1.09718 -0.00008 0.00000 -0.00208 -0.00211 1.09507 A8 2.09095 -0.00006 0.00000 -0.00085 -0.00085 2.09010 A9 2.09259 -0.00002 0.00000 0.00147 0.00148 2.09408 A10 2.01039 0.00004 0.00000 -0.00037 -0.00037 2.01001 A11 1.31692 -0.00007 0.00000 -0.00229 -0.00233 1.31460 A12 1.09215 -0.00009 0.00000 0.00288 0.00286 1.09501 A13 1.93143 0.00010 0.00000 0.00149 0.00147 1.93290 A14 1.52339 0.00001 0.00000 0.00433 0.00434 1.52774 A15 1.62890 -0.00008 0.00000 -0.00651 -0.00652 1.62238 A16 2.00067 -0.00002 0.00000 0.00047 0.00046 2.00113 A17 2.10927 0.00001 0.00000 -0.00048 -0.00047 2.10880 A18 2.09320 0.00000 0.00000 0.00058 0.00058 2.09378 A19 1.17888 -0.00005 0.00000 -0.00042 -0.00044 1.17844 A20 2.07498 0.00003 0.00000 0.00046 0.00047 2.07545 A21 2.12087 -0.00009 0.00000 -0.00063 -0.00065 2.12022 A22 2.06416 0.00005 0.00000 0.00006 0.00006 2.06423 A23 1.75027 -0.00002 0.00000 0.00327 0.00325 1.75351 A24 1.73481 0.00002 0.00000 0.00234 0.00235 1.73716 A25 2.06441 0.00003 0.00000 -0.00025 -0.00025 2.06417 A26 2.11957 -0.00002 0.00000 0.00054 0.00053 2.12010 A27 2.07545 0.00000 0.00000 0.00014 0.00014 2.07559 A28 1.93703 -0.00002 0.00000 -0.00388 -0.00390 1.93314 A29 1.53004 0.00009 0.00000 -0.00265 -0.00263 1.52741 A30 2.10707 0.00012 0.00000 0.00144 0.00144 2.10851 A31 2.09461 -0.00006 0.00000 -0.00071 -0.00071 2.09390 A32 2.00139 -0.00006 0.00000 -0.00023 -0.00023 2.00115 D1 1.60662 -0.00003 0.00000 -0.00190 -0.00190 1.60473 D2 -1.97744 -0.00011 0.00000 -0.00065 -0.00064 -1.97808 D3 0.11782 -0.00002 0.00000 -0.00611 -0.00613 0.11169 D4 -2.67112 0.00004 0.00000 -0.00905 -0.00906 -2.68017 D5 0.00817 -0.00005 0.00000 -0.00854 -0.00854 -0.00037 D6 0.00774 -0.00003 0.00000 -0.00774 -0.00774 0.00000 D7 2.68702 -0.00012 0.00000 -0.00723 -0.00722 2.67981 D8 1.36172 -0.00005 0.00000 -0.00878 -0.00878 1.35294 D9 -2.24218 -0.00014 0.00000 -0.00826 -0.00825 -2.25044 D10 -0.26555 0.00004 0.00000 0.01405 0.01406 -0.25149 D11 -2.19971 0.00004 0.00000 0.01293 0.01292 -2.18678 D12 2.01460 0.00012 0.00000 0.01107 0.01106 2.02567 D13 -0.25109 0.00003 0.00000 0.01360 0.01359 -0.23750 D14 -2.26418 0.00004 0.00000 0.01119 0.01118 -2.25300 D15 1.92737 0.00003 0.00000 0.01030 0.01030 1.93767 D16 1.50738 0.00007 0.00000 -0.00188 -0.00189 1.50549 D17 1.97881 0.00018 0.00000 -0.00033 -0.00036 1.97845 D18 -2.07615 -0.00003 0.00000 -0.00155 -0.00154 -2.07769 D19 -1.60472 0.00007 0.00000 0.00000 -0.00001 -1.60473 D20 -1.08450 0.00001 0.00000 0.01113 0.01114 -1.07335 D21 3.08324 -0.00002 0.00000 0.00967 0.00967 3.09291 D22 0.22421 0.00015 0.00000 0.01354 0.01353 0.23774 D23 2.24148 0.00013 0.00000 0.01168 0.01169 2.25317 D24 0.10757 -0.00001 0.00000 -0.00581 -0.00581 0.10177 D25 1.79583 0.00005 0.00000 0.00027 0.00028 1.79611 D26 -1.76537 0.00002 0.00000 0.00184 0.00185 -1.76352 D27 1.45881 -0.00002 0.00000 -0.00026 -0.00025 1.45855 D28 -1.44912 -0.00002 0.00000 0.00029 0.00031 -1.44881 D29 -2.79076 0.00004 0.00000 -0.00316 -0.00316 -2.79392 D30 0.58450 0.00005 0.00000 -0.00260 -0.00259 0.58191 D31 -0.09071 0.00001 0.00000 -0.00155 -0.00155 -0.09226 D32 -2.99863 0.00002 0.00000 -0.00100 -0.00098 -2.99962 D33 1.04828 0.00000 0.00000 -0.00532 -0.00533 1.04295 D34 2.90918 0.00003 0.00000 -0.00061 -0.00062 2.90856 D35 0.00261 0.00000 0.00000 -0.00272 -0.00272 -0.00010 D36 -1.86104 0.00002 0.00000 -0.00483 -0.00482 -1.86586 D37 -0.00014 0.00004 0.00000 -0.00011 -0.00011 -0.00025 D38 -2.90671 0.00001 0.00000 -0.00222 -0.00221 -2.90892 D39 -0.58407 0.00005 0.00000 0.00236 0.00235 -0.58171 D40 2.99906 0.00004 0.00000 0.00112 0.00111 3.00017 D41 2.79400 0.00001 0.00000 0.00029 0.00029 2.79429 D42 0.09394 0.00001 0.00000 -0.00095 -0.00096 0.09298 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.021149 0.001800 NO RMS Displacement 0.006433 0.001200 NO Predicted change in Energy=-5.752907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476018 -0.708614 0.297719 2 1 0 1.803089 -0.232938 1.199550 3 1 0 2.229102 -0.818487 -0.459734 4 6 0 0.403908 -1.570502 0.325111 5 1 0 0.326421 -2.348180 -0.411224 6 1 0 -0.102551 -1.765368 1.248194 7 6 0 0.832373 1.220974 -0.566568 8 1 0 0.759910 0.692844 -1.495230 9 1 0 1.704430 1.840945 -0.470437 10 6 0 -0.286877 1.494703 0.174550 11 1 0 -0.245447 2.279017 0.907783 12 6 0 -1.373165 0.620894 0.202780 13 1 0 -2.124516 0.767273 0.956785 14 6 0 -1.368466 -0.549380 -0.509529 15 1 0 -0.866383 -0.615128 -1.453026 16 1 0 -2.157339 -1.265282 -0.370784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070768 0.000000 3 H 1.073752 1.810409 0.000000 4 C 1.375871 2.124013 2.124345 0.000000 5 H 2.124229 3.041281 2.441825 1.073767 0.000000 6 H 2.124149 2.445848 3.041415 1.070773 1.810346 7 C 2.210109 2.485020 2.474200 2.961589 3.608182 8 H 2.385700 3.034326 2.348382 2.926280 3.257424 9 H 2.672544 2.664504 2.710715 3.736606 4.410349 10 C 2.824460 2.898849 3.476106 3.145684 3.935354 11 H 3.501651 3.254465 4.193808 3.947146 4.845385 12 C 3.145544 3.436738 3.935361 2.824034 3.475772 13 H 3.946702 4.060227 4.845117 3.501019 4.193398 14 C 2.961097 3.616608 3.607963 2.209213 2.473456 15 H 2.925866 3.782633 3.257301 2.384984 2.347680 16 H 3.736049 4.383683 4.410035 2.671594 2.709865 6 7 8 9 10 6 H 0.000000 7 C 3.617413 0.000000 8 H 3.783255 1.070787 0.000000 9 H 4.384559 1.074286 1.805672 0.000000 10 C 3.437258 1.370001 2.127652 2.121602 0.000000 11 H 4.061199 2.110655 3.049780 2.427637 1.074475 12 C 2.898550 2.411719 2.727347 3.378363 1.394403 13 H 3.253849 3.357029 3.786533 4.224993 2.125551 14 C 2.484101 2.825084 2.654188 3.893311 2.411653 15 H 3.033658 2.653837 2.087440 3.688748 2.726943 16 H 2.663331 3.893350 3.689036 4.956999 3.378392 11 12 13 14 15 11 H 0.000000 12 C 2.125593 0.000000 13 H 2.412192 1.074467 0.000000 14 C 3.357048 1.370017 2.110750 0.000000 15 H 3.786167 2.127504 3.049775 1.070793 0.000000 16 H 4.225176 2.121689 2.427920 1.074284 1.805690 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 1.529263 -0.689235 -0.230540 2 1 0 1.422494 -1.223790 -1.152165 3 1 0 2.036768 -1.222918 0.550846 4 6 0 1.530356 0.686636 -0.230174 5 1 0 2.038776 1.218906 0.551602 6 1 0 1.424787 1.222056 -1.151443 7 6 0 -0.429519 -1.412287 0.493994 8 1 0 -0.124420 -1.043971 1.452035 9 1 0 -0.359697 -2.478295 0.380674 10 6 0 -1.294552 -0.695963 -0.290545 11 1 0 -1.830890 -1.204333 -1.070544 12 6 0 -1.293006 0.698440 -0.290617 13 1 0 -1.828032 1.207857 -1.070823 14 6 0 -0.426397 1.412795 0.494004 15 1 0 -0.122278 1.043467 1.451974 16 1 0 -0.354384 2.478701 0.381112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454424 3.6239225 2.3544186 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 227.5532345235 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 0.000041 -0.000711 Ang= 0.09 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) = -231.603208495 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000046575 -0.000018277 0.000028162 2 1 0.000022468 0.000008630 0.000011059 3 1 -0.000007010 -0.000002713 -0.000007312 4 6 0.000055333 -0.000012767 -0.000004619 5 1 0.000002965 -0.000001484 0.000002225 6 1 0.000017023 -0.000007100 0.000023295 7 6 -0.000037690 -0.000006944 0.000001275 8 1 0.000005380 0.000002248 0.000002130 9 1 0.000000498 -0.000000532 0.000000107 10 6 0.000075688 0.000049053 -0.000012717 11 1 0.000010278 -0.000011661 0.000009767 12 6 -0.000066483 -0.000051331 -0.000015647 13 1 -0.000010921 -0.000010635 -0.000005301 14 6 0.000006614 0.000072839 -0.000035223 15 1 -0.000032836 -0.000007710 -0.000009533 16 1 0.000005269 -0.000001615 0.000012334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075688 RMS 0.000026598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067071 RMS 0.000013592 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 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 --- -0.05414 0.00358 0.00912 0.01527 0.01823 Eigenvalues --- 0.01979 0.02246 0.02359 0.02600 0.02747 Eigenvalues --- 0.02964 0.03246 0.03895 0.04381 0.05593 Eigenvalues --- 0.05952 0.06909 0.07363 0.08342 0.08707 Eigenvalues --- 0.09730 0.10047 0.11684 0.13645 0.14957 Eigenvalues --- 0.15170 0.17500 0.17729 0.28774 0.33457 Eigenvalues --- 0.35856 0.38238 0.39177 0.39306 0.39591 Eigenvalues --- 0.39674 0.39883 0.40066 0.40295 0.63473 Eigenvalues --- 0.66150 0.72072 Eigenvectors required to have negative eigenvalues: D39 D4 A28 A3 D41 1 -0.30645 0.28140 0.23365 0.22922 -0.22697 D7 A7 A12 D9 A19 1 -0.22340 -0.21932 -0.21863 -0.21590 -0.20038 RFO step: Lambda0=8.419799507D-09 Lambda=-1.26785594D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026180 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 0.00001 0.00000 0.00007 0.00007 2.02353 R2 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 R3 2.60002 -0.00004 0.00000 0.00000 0.00000 2.60002 R4 4.50832 0.00001 0.00000 0.00000 0.00000 4.50832 R5 4.69601 0.00001 0.00000 -0.00011 -0.00011 4.69590 R6 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R7 2.02347 -0.00001 0.00000 0.00002 0.00002 2.02349 R8 5.47747 0.00000 0.00000 0.00059 0.00059 5.47805 R9 4.69427 0.00006 0.00000 0.00122 0.00122 4.69549 R10 2.02349 0.00000 0.00000 -0.00001 -0.00001 2.02348 R11 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R12 2.58893 -0.00002 0.00000 -0.00001 -0.00001 2.58891 R13 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R14 2.63504 0.00007 0.00000 0.00026 0.00026 2.63530 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R16 2.58896 -0.00003 0.00000 0.00000 0.00000 2.58895 R17 2.02351 -0.00001 0.00000 -0.00001 -0.00001 2.02350 R18 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 A1 2.01015 0.00000 0.00000 -0.00005 -0.00005 2.01010 A2 2.09386 0.00002 0.00000 0.00014 0.00014 2.09400 A3 2.05295 -0.00001 0.00000 0.00000 0.00000 2.05296 A4 2.09031 -0.00002 0.00000 -0.00015 -0.00015 2.09016 A5 1.30827 0.00000 0.00000 -0.00022 -0.00022 1.30805 A6 1.72041 0.00000 0.00000 0.00021 0.00021 1.72062 A7 1.09507 0.00000 0.00000 -0.00009 -0.00009 1.09498 A8 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A9 2.09408 -0.00001 0.00000 -0.00012 -0.00012 2.09395 A10 2.01001 0.00001 0.00000 0.00004 0.00004 2.01005 A11 1.31460 0.00001 0.00000 -0.00022 -0.00022 1.31437 A12 1.09501 0.00002 0.00000 -0.00034 -0.00034 1.09467 A13 1.93290 0.00000 0.00000 0.00011 0.00011 1.93301 A14 1.52774 -0.00001 0.00000 -0.00044 -0.00044 1.52730 A15 1.62238 0.00000 0.00000 0.00022 0.00022 1.62260 A16 2.00113 0.00000 0.00000 -0.00005 -0.00005 2.00108 A17 2.10880 0.00001 0.00000 0.00010 0.00010 2.10889 A18 2.09378 -0.00001 0.00000 -0.00001 -0.00001 2.09377 A19 1.17844 0.00000 0.00000 -0.00014 -0.00014 1.17830 A20 2.07545 0.00000 0.00000 0.00001 0.00001 2.07546 A21 2.12022 -0.00001 0.00000 -0.00009 -0.00009 2.12012 A22 2.06423 0.00001 0.00000 0.00004 0.00004 2.06427 A23 1.75351 -0.00002 0.00000 -0.00030 -0.00030 1.75321 A24 1.73716 -0.00001 0.00000 -0.00004 -0.00004 1.73712 A25 2.06417 0.00001 0.00000 0.00005 0.00005 2.06422 A26 2.12010 -0.00001 0.00000 -0.00002 -0.00002 2.12008 A27 2.07559 -0.00001 0.00000 -0.00004 -0.00004 2.07555 A28 1.93314 0.00001 0.00000 -0.00011 -0.00011 1.93302 A29 1.52741 0.00000 0.00000 0.00014 0.00014 1.52754 A30 2.10851 0.00002 0.00000 0.00028 0.00028 2.10879 A31 2.09390 -0.00001 0.00000 -0.00014 -0.00014 2.09376 A32 2.00115 -0.00001 0.00000 -0.00007 -0.00007 2.00109 D1 1.60473 0.00000 0.00000 -0.00002 -0.00002 1.60471 D2 -1.97808 -0.00001 0.00000 -0.00018 -0.00018 -1.97826 D3 0.11169 0.00000 0.00000 0.00027 0.00027 0.11196 D4 -2.68017 0.00000 0.00000 0.00030 0.00030 -2.67987 D5 -0.00037 0.00001 0.00000 0.00014 0.00014 -0.00022 D6 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 D7 2.67981 0.00001 0.00000 0.00000 0.00000 2.67981 D8 1.35294 0.00000 0.00000 0.00002 0.00002 1.35296 D9 -2.25044 0.00001 0.00000 -0.00014 -0.00014 -2.25058 D10 -0.25149 0.00000 0.00000 -0.00062 -0.00062 -0.25211 D11 -2.18678 0.00000 0.00000 -0.00046 -0.00046 -2.18725 D12 2.02567 0.00001 0.00000 -0.00026 -0.00026 2.02541 D13 -0.23750 0.00000 0.00000 -0.00059 -0.00059 -0.23809 D14 -2.25300 0.00000 0.00000 -0.00037 -0.00037 -2.25338 D15 1.93767 0.00001 0.00000 -0.00034 -0.00034 1.93733 D16 1.50549 0.00000 0.00000 0.00022 0.00022 1.50571 D17 1.97845 -0.00001 0.00000 0.00015 0.00015 1.97860 D18 -2.07769 0.00000 0.00000 0.00006 0.00006 -2.07763 D19 -1.60473 -0.00001 0.00000 -0.00001 -0.00001 -1.60474 D20 -1.07335 0.00001 0.00000 -0.00047 -0.00047 -1.07383 D21 3.09291 0.00000 0.00000 -0.00042 -0.00042 3.09249 D22 0.23774 0.00001 0.00000 -0.00009 -0.00009 0.23765 D23 2.25317 0.00001 0.00000 -0.00013 -0.00013 2.25305 D24 0.10177 0.00000 0.00000 0.00025 0.00025 0.10202 D25 1.79611 -0.00001 0.00000 -0.00023 -0.00023 1.79588 D26 -1.76352 0.00000 0.00000 -0.00017 -0.00017 -1.76369 D27 1.45855 -0.00002 0.00000 -0.00049 -0.00049 1.45806 D28 -1.44881 -0.00001 0.00000 -0.00027 -0.00027 -1.44907 D29 -2.79392 -0.00001 0.00000 -0.00018 -0.00018 -2.79409 D30 0.58191 -0.00001 0.00000 0.00005 0.00005 0.58196 D31 -0.09226 -0.00001 0.00000 -0.00011 -0.00011 -0.09237 D32 -2.99962 0.00000 0.00000 0.00011 0.00011 -2.99950 D33 1.04295 0.00000 0.00000 0.00029 0.00029 1.04325 D34 2.90856 -0.00001 0.00000 0.00007 0.00007 2.90864 D35 -0.00010 -0.00001 0.00000 0.00016 0.00016 0.00005 D36 -1.86586 0.00001 0.00000 0.00053 0.00053 -1.86534 D37 -0.00025 -0.00001 0.00000 0.00030 0.00030 0.00005 D38 -2.90892 -0.00001 0.00000 0.00039 0.00039 -2.90853 D39 -0.58171 -0.00002 0.00000 -0.00002 -0.00002 -0.58173 D40 3.00017 -0.00001 0.00000 -0.00018 -0.00018 2.99998 D41 2.79429 -0.00002 0.00000 0.00005 0.00005 2.79434 D42 0.09298 -0.00001 0.00000 -0.00011 -0.00011 0.09287 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-5.918361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0738 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3857 -DE/DX = 0.0 ! ! R5 R(2,7) 2.485 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0738 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0708 -DE/DX = 0.0 ! ! R8 R(6,12) 2.8986 -DE/DX = 0.0 ! ! R9 R(6,14) 2.4841 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0708 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,10) 1.37 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0745 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3944 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R16 R(12,14) 1.37 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9692 -DE/DX = 0.0 ! ! A3 A(2,1,8) 117.6256 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.7659 -DE/DX = 0.0 ! ! A5 A(3,1,8) 74.9583 -DE/DX = 0.0 ! ! A6 A(4,1,8) 98.5722 -DE/DX = 0.0 ! ! A7 A(1,2,7) 62.7428 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.7537 -DE/DX = 0.0 ! ! A9 A(1,4,6) 119.9817 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1651 -DE/DX = 0.0 ! ! A11 A(4,6,12) 75.3209 -DE/DX = 0.0 ! ! A12 A(4,6,14) 62.7393 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.747 -DE/DX = 0.0 ! ! A14 A(2,7,9) 87.5329 -DE/DX = 0.0 ! ! A15 A(2,7,10) 92.9557 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.6564 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.8251 -DE/DX = 0.0 ! ! A18 A(9,7,10) 119.9647 -DE/DX = 0.0 ! ! A19 A(1,8,7) 67.5197 -DE/DX = 0.0 ! ! A20 A(7,10,11) 118.9145 -DE/DX = 0.0 ! ! A21 A(7,10,12) 121.4795 -DE/DX = 0.0 ! ! A22 A(11,10,12) 118.2714 -DE/DX = 0.0 ! ! A23 A(6,12,10) 100.4689 -DE/DX = 0.0 ! ! A24 A(6,12,13) 99.5318 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.268 -DE/DX = 0.0 ! ! A26 A(10,12,14) 121.4727 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.9226 -DE/DX = 0.0 ! ! A28 A(6,14,15) 110.7607 -DE/DX = 0.0 ! ! A29 A(6,14,16) 87.5139 -DE/DX = 0.0 ! ! A30 A(12,14,15) 120.8089 -DE/DX = 0.0 ! ! A31 A(12,14,16) 119.9717 -DE/DX = 0.0 ! ! A32 A(15,14,16) 114.6577 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 91.944 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -113.3356 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 6.3993 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -153.5627 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -0.021 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 153.5416 -DE/DX = 0.0 ! ! D8 D(8,1,4,5) 77.5178 -DE/DX = 0.0 ! ! D9 D(8,1,4,6) -128.9405 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) -14.4095 -DE/DX = 0.0 ! ! D11 D(3,1,8,7) -125.2936 -DE/DX = 0.0 ! ! D12 D(4,1,8,7) 116.0622 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -13.6076 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -129.0876 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 111.0201 -DE/DX = 0.0 ! ! D16 D(1,4,6,12) 86.2583 -DE/DX = 0.0 ! ! D17 D(1,4,6,14) 113.3567 -DE/DX = 0.0 ! ! D18 D(5,4,6,12) -119.0426 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -91.9442 -DE/DX = 0.0 ! ! D20 D(4,6,12,10) -61.4986 -DE/DX = 0.0 ! ! D21 D(4,6,12,13) 177.2105 -DE/DX = 0.0 ! ! D22 D(4,6,14,15) 13.6217 -DE/DX = 0.0 ! ! D23 D(4,6,14,16) 129.0974 -DE/DX = 0.0 ! ! D24 D(2,7,8,1) 5.8308 -DE/DX = 0.0 ! ! D25 D(9,7,8,1) 102.9095 -DE/DX = 0.0 ! ! D26 D(10,7,8,1) -101.0422 -DE/DX = 0.0 ! ! D27 D(2,7,10,11) 83.569 -DE/DX = 0.0 ! ! D28 D(2,7,10,12) -83.0105 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -160.0796 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) 33.3409 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) -5.2859 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) -171.8654 -DE/DX = 0.0 ! ! D33 D(7,10,12,6) 59.7569 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 166.6484 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0059 -DE/DX = 0.0 ! ! D36 D(11,10,12,6) -106.906 -DE/DX = 0.0 ! ! D37 D(11,10,12,13) -0.0145 -DE/DX = 0.0 ! ! D38 D(11,10,12,14) -166.6688 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -33.3297 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 171.8969 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 160.1009 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 5.3275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476018 -0.708614 0.297719 2 1 0 1.803089 -0.232938 1.199550 3 1 0 2.229102 -0.818487 -0.459734 4 6 0 0.403908 -1.570502 0.325111 5 1 0 0.326421 -2.348180 -0.411224 6 1 0 -0.102551 -1.765368 1.248194 7 6 0 0.832373 1.220974 -0.566568 8 1 0 0.759910 0.692844 -1.495230 9 1 0 1.704430 1.840945 -0.470437 10 6 0 -0.286877 1.494703 0.174550 11 1 0 -0.245447 2.279017 0.907783 12 6 0 -1.373165 0.620894 0.202780 13 1 0 -2.124516 0.767273 0.956785 14 6 0 -1.368466 -0.549380 -0.509529 15 1 0 -0.866383 -0.615128 -1.453026 16 1 0 -2.157339 -1.265282 -0.370784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070768 0.000000 3 H 1.073752 1.810409 0.000000 4 C 1.375871 2.124013 2.124345 0.000000 5 H 2.124229 3.041281 2.441825 1.073767 0.000000 6 H 2.124149 2.445848 3.041415 1.070773 1.810346 7 C 2.210109 2.485020 2.474200 2.961589 3.608182 8 H 2.385700 3.034326 2.348382 2.926280 3.257424 9 H 2.672544 2.664504 2.710715 3.736606 4.410349 10 C 2.824460 2.898849 3.476106 3.145684 3.935354 11 H 3.501651 3.254465 4.193808 3.947146 4.845385 12 C 3.145544 3.436738 3.935361 2.824034 3.475772 13 H 3.946702 4.060227 4.845117 3.501019 4.193398 14 C 2.961097 3.616608 3.607963 2.209213 2.473456 15 H 2.925866 3.782633 3.257301 2.384984 2.347680 16 H 3.736049 4.383683 4.410035 2.671594 2.709865 6 7 8 9 10 6 H 0.000000 7 C 3.617413 0.000000 8 H 3.783255 1.070787 0.000000 9 H 4.384559 1.074286 1.805672 0.000000 10 C 3.437258 1.370001 2.127652 2.121602 0.000000 11 H 4.061199 2.110655 3.049780 2.427637 1.074475 12 C 2.898550 2.411719 2.727347 3.378363 1.394403 13 H 3.253849 3.357029 3.786533 4.224993 2.125551 14 C 2.484101 2.825084 2.654188 3.893311 2.411653 15 H 3.033658 2.653837 2.087440 3.688748 2.726943 16 H 2.663331 3.893350 3.689036 4.956999 3.378392 11 12 13 14 15 11 H 0.000000 12 C 2.125593 0.000000 13 H 2.412192 1.074467 0.000000 14 C 3.357048 1.370017 2.110750 0.000000 15 H 3.786167 2.127504 3.049775 1.070793 0.000000 16 H 4.225176 2.121689 2.427920 1.074284 1.805690 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 1.529263 -0.689235 -0.230540 2 1 0 1.422494 -1.223790 -1.152165 3 1 0 2.036768 -1.222918 0.550846 4 6 0 1.530356 0.686636 -0.230174 5 1 0 2.038776 1.218906 0.551602 6 1 0 1.424787 1.222056 -1.151443 7 6 0 -0.429519 -1.412287 0.493994 8 1 0 -0.124420 -1.043971 1.452035 9 1 0 -0.359697 -2.478295 0.380674 10 6 0 -1.294552 -0.695963 -0.290545 11 1 0 -1.830890 -1.204333 -1.070544 12 6 0 -1.293006 0.698440 -0.290617 13 1 0 -1.828032 1.207857 -1.070823 14 6 0 -0.426397 1.412795 0.494004 15 1 0 -0.122278 1.043467 1.451974 16 1 0 -0.354384 2.478701 0.381112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454424 3.6239225 2.3544186 ********************************************************************** 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 -11.16235 -11.16211 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56500 -0.51451 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30291 -0.30088 Alpha virt. eigenvalues -- 0.14239 0.17297 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32853 0.33400 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60229 0.66369 0.83946 0.88186 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00718 1.02729 1.06612 Alpha virt. eigenvalues -- 1.08576 1.08634 1.10666 1.12706 1.18702 Alpha virt. eigenvalues -- 1.20790 1.30192 1.31994 1.32448 1.33319 Alpha virt. eigenvalues -- 1.37297 1.38086 1.39956 1.42616 1.44079 Alpha virt. eigenvalues -- 1.47230 1.52619 1.57282 1.63118 1.67557 Alpha virt. eigenvalues -- 1.78617 1.88031 1.92902 2.21312 2.29892 Alpha virt. eigenvalues -- 2.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343403 0.396624 0.392411 0.439537 -0.049498 -0.046132 2 H 0.396624 0.461711 -0.024569 -0.046166 0.002165 -0.002517 3 H 0.392411 -0.024569 0.478549 -0.049487 -0.002413 0.002162 4 C 0.439537 -0.046166 -0.049487 5.343726 0.392395 0.396635 5 H -0.049498 0.002165 -0.002413 0.392395 0.478608 -0.024578 6 H -0.046132 -0.002517 0.002162 0.396635 -0.024578 0.461683 7 C 0.057119 -0.010040 -0.010751 -0.016131 0.001088 0.000841 8 H -0.018133 0.000590 -0.001609 -0.004678 0.000160 0.000012 9 H -0.005117 -0.000222 -0.000034 0.000407 -0.000009 -0.000011 10 C -0.028643 -0.003431 0.000490 -0.023457 0.000116 0.000717 11 H 0.000678 0.000067 -0.000006 -0.000030 0.000001 0.000006 12 C -0.023493 0.000717 0.000116 -0.028713 0.000493 -0.003443 13 H -0.000030 0.000006 0.000001 0.000678 -0.000007 0.000068 14 C -0.016174 0.000841 0.001089 0.057011 -0.010778 -0.010082 15 H -0.004684 0.000012 0.000160 -0.018185 -0.001615 0.000592 16 H 0.000408 -0.000011 -0.000009 -0.005136 -0.000035 -0.000224 7 8 9 10 11 12 1 C 0.057119 -0.018133 -0.005117 -0.028643 0.000678 -0.023493 2 H -0.010040 0.000590 -0.000222 -0.003431 0.000067 0.000717 3 H -0.010751 -0.001609 -0.000034 0.000490 -0.000006 0.000116 4 C -0.016131 -0.004678 0.000407 -0.023457 -0.000030 -0.028713 5 H 0.001088 0.000160 -0.000009 0.000116 0.000001 0.000493 6 H 0.000841 0.000012 -0.000011 0.000717 0.000006 -0.003443 7 C 5.307833 0.400321 0.391041 0.464888 -0.038988 -0.101912 8 H 0.400321 0.464858 -0.024169 -0.053657 0.001903 0.000362 9 H 0.391041 -0.024169 0.470302 -0.046106 -0.002545 0.003346 10 C 0.464888 -0.053657 -0.046106 5.237707 0.406085 0.426681 11 H -0.038988 0.001903 -0.002545 0.406085 0.451166 -0.038923 12 C -0.101912 0.000362 0.003346 0.426681 -0.038923 5.237785 13 H 0.002420 0.000042 -0.000044 -0.038925 -0.001634 0.406082 14 C -0.029667 -0.000047 0.000194 -0.101932 0.002420 0.464856 15 H -0.000044 0.004267 -0.000035 0.000359 0.000042 -0.053677 16 H 0.000194 -0.000035 -0.000001 0.003346 -0.000044 -0.046085 13 14 15 16 1 C -0.000030 -0.016174 -0.004684 0.000408 2 H 0.000006 0.000841 0.000012 -0.000011 3 H 0.000001 0.001089 0.000160 -0.000009 4 C 0.000678 0.057011 -0.018185 -0.005136 5 H -0.000007 -0.010778 -0.001615 -0.000035 6 H 0.000068 -0.010082 0.000592 -0.000224 7 C 0.002420 -0.029667 -0.000044 0.000194 8 H 0.000042 -0.000047 0.004267 -0.000035 9 H -0.000044 0.000194 -0.000035 -0.000001 10 C -0.038925 -0.101932 0.000359 0.003346 11 H -0.001634 0.002420 0.000042 -0.000044 12 C 0.406082 0.464856 -0.053677 -0.046085 13 H 0.451166 -0.038976 0.001903 -0.002543 14 C -0.038976 5.308144 0.400342 0.391035 15 H 0.001903 0.400342 0.464865 -0.024163 16 H -0.002543 0.391035 -0.024163 0.470272 Mulliken charges: 1 1 C -0.438276 2 H 0.224223 3 H 0.213901 4 C -0.438406 5 H 0.213905 6 H 0.224270 7 C -0.418211 8 H 0.229813 9 H 0.213003 10 C -0.244237 11 H 0.219803 12 C -0.244193 13 H 0.219793 14 C -0.418277 15 H 0.229861 16 H 0.213030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000153 4 C -0.000231 7 C 0.024604 10 C -0.024435 12 C -0.024400 14 C 0.024614 Electronic spatial extent (au): = 597.2546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -0.0002 Z= 0.0646 Tot= 0.5751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8780 ZZ= -37.4504 XY= 0.0070 XZ= 3.1331 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8490 YY= 2.7107 ZZ= 1.1383 XY= 0.0070 XZ= 3.1331 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5839 YYY= -0.0028 ZZZ= 0.4220 XYY= 1.5830 XXY= -0.0018 XXZ= -2.4908 XZZ= 1.1430 YZZ= -0.0007 YYZ= -1.1541 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1856 YYYY= -301.8558 ZZZZ= -99.5460 XXXY= 0.0326 XXXZ= 20.6308 YYYX= 0.0320 YYYZ= -0.0164 ZZZX= 4.3688 ZZZY= -0.0065 XXYY= -119.1907 XXZZ= -80.2090 YYZZ= -69.6713 XXYZ= -0.0075 YYXZ= 5.4955 ZZXY= 0.0008 N-N= 2.275532345235D+02 E-N=-9.934070147921D+02 KE= 2.311843810402D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RHF|3-21G|C6H10|JMT12|04-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,1.4760181565,-0.7086143148,0.297719206|H,1.803089257 3,-0.2329377634,1.1995503552|H,2.2291019647,-0.8184873349,-0.459734245 4|C,0.4039077427,-1.5705018886,0.3251105748|H,0.3264206229,-2.34817967 79,-0.4112238356|H,-0.1025505785,-1.7653675076,1.2481936378|C,0.832372 8801,1.2209738347,-0.5665680753|H,0.7599104721,0.6928444098,-1.4952297 747|H,1.7044304181,1.8409449547,-0.4704371157|C,-0.286876628,1.4947027 047,0.1745497555|H,-0.2454472388,2.2790165006,0.9077833489|C,-1.373164 7705,0.6208937954,0.2027798394|H,-2.1245161485,0.7672731947,0.95678538 99|C,-1.3684662419,-0.549379706,-0.5095288544|H,-0.8663831543,-0.61512 801,-1.4530264534|H,-2.1573394339,-1.2652815614,-0.3707837431||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6032085|RMSD=7.091e-009|RMSF=2.660 e-005|Dipole=0.141352,-0.1763338,-0.0107772|Quadrupole=0.17329,-0.7035 605,0.5302705,2.2378964,-1.6210914,1.9673114|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 04 18:47:58 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4760181565,-0.7086143148,0.297719206 H,0,1.8030892573,-0.2329377634,1.1995503552 H,0,2.2291019647,-0.8184873349,-0.4597342454 C,0,0.4039077427,-1.5705018886,0.3251105748 H,0,0.3264206229,-2.3481796779,-0.4112238356 H,0,-0.1025505785,-1.7653675076,1.2481936378 C,0,0.8323728801,1.2209738347,-0.5665680753 H,0,0.7599104721,0.6928444098,-1.4952297747 H,0,1.7044304181,1.8409449547,-0.4704371157 C,0,-0.286876628,1.4947027047,0.1745497555 H,0,-0.2454472388,2.2790165006,0.9077833489 C,0,-1.3731647705,0.6208937954,0.2027798394 H,0,-2.1245161485,0.7672731947,0.9567853899 C,0,-1.3684662419,-0.549379706,-0.5095288544 H,0,-0.8663831543,-0.61512801,-1.4530264534 H,0,-2.1573394339,-1.2652815614,-0.3707837431 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0738 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3759 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.3857 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.485 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(6,12) 2.8986 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.4841 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.37 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0745 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0745 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.37 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1731 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9692 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 117.6256 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.7659 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 74.9583 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 98.5722 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 62.7428 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.7537 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 119.9817 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.1651 calculate D2E/DX2 analytically ! ! A11 A(4,6,12) 75.3209 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 62.7393 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 110.747 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 87.5329 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 92.9557 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.6564 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 120.8251 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 119.9647 calculate D2E/DX2 analytically ! ! A19 A(1,8,7) 67.5197 calculate D2E/DX2 analytically ! ! A20 A(7,10,11) 118.9145 calculate D2E/DX2 analytically ! ! A21 A(7,10,12) 121.4795 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 118.2714 calculate D2E/DX2 analytically ! ! A23 A(6,12,10) 100.4689 calculate D2E/DX2 analytically ! ! A24 A(6,12,13) 99.5318 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 118.268 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 121.4727 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.9226 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 110.7607 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 87.5139 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.8089 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 119.9717 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 114.6577 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 91.944 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -113.3356 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 6.3993 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -153.5627 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -0.021 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 153.5416 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,5) 77.5178 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,6) -128.9405 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) -14.4095 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,7) -125.2936 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,7) 116.0622 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -13.6076 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -129.0876 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 111.0201 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,12) 86.2583 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,14) 113.3567 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,12) -119.0426 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -91.9442 calculate D2E/DX2 analytically ! ! D20 D(4,6,12,10) -61.4986 calculate D2E/DX2 analytically ! ! D21 D(4,6,12,13) 177.2105 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,15) 13.6217 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,16) 129.0974 calculate D2E/DX2 analytically ! ! D24 D(2,7,8,1) 5.8308 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,1) 102.9095 calculate D2E/DX2 analytically ! ! D26 D(10,7,8,1) -101.0422 calculate D2E/DX2 analytically ! ! D27 D(2,7,10,11) 83.569 calculate D2E/DX2 analytically ! ! D28 D(2,7,10,12) -83.0105 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,11) -160.0796 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,12) 33.3409 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,11) -5.2859 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,12) -171.8654 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,6) 59.7569 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 166.6484 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0059 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,6) -106.906 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,13) -0.0145 calculate D2E/DX2 analytically ! ! D38 D(11,10,12,14) -166.6688 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -33.3297 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 171.8969 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 160.1009 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 5.3275 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 1.476018 -0.708614 0.297719 2 1 0 1.803089 -0.232938 1.199550 3 1 0 2.229102 -0.818487 -0.459734 4 6 0 0.403908 -1.570502 0.325111 5 1 0 0.326421 -2.348180 -0.411224 6 1 0 -0.102551 -1.765368 1.248194 7 6 0 0.832373 1.220974 -0.566568 8 1 0 0.759910 0.692844 -1.495230 9 1 0 1.704430 1.840945 -0.470437 10 6 0 -0.286877 1.494703 0.174550 11 1 0 -0.245447 2.279017 0.907783 12 6 0 -1.373165 0.620894 0.202780 13 1 0 -2.124516 0.767273 0.956785 14 6 0 -1.368466 -0.549380 -0.509529 15 1 0 -0.866383 -0.615128 -1.453026 16 1 0 -2.157339 -1.265282 -0.370784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070768 0.000000 3 H 1.073752 1.810409 0.000000 4 C 1.375871 2.124013 2.124345 0.000000 5 H 2.124229 3.041281 2.441825 1.073767 0.000000 6 H 2.124149 2.445848 3.041415 1.070773 1.810346 7 C 2.210109 2.485020 2.474200 2.961589 3.608182 8 H 2.385700 3.034326 2.348382 2.926280 3.257424 9 H 2.672544 2.664504 2.710715 3.736606 4.410349 10 C 2.824460 2.898849 3.476106 3.145684 3.935354 11 H 3.501651 3.254465 4.193808 3.947146 4.845385 12 C 3.145544 3.436738 3.935361 2.824034 3.475772 13 H 3.946702 4.060227 4.845117 3.501019 4.193398 14 C 2.961097 3.616608 3.607963 2.209213 2.473456 15 H 2.925866 3.782633 3.257301 2.384984 2.347680 16 H 3.736049 4.383683 4.410035 2.671594 2.709865 6 7 8 9 10 6 H 0.000000 7 C 3.617413 0.000000 8 H 3.783255 1.070787 0.000000 9 H 4.384559 1.074286 1.805672 0.000000 10 C 3.437258 1.370001 2.127652 2.121602 0.000000 11 H 4.061199 2.110655 3.049780 2.427637 1.074475 12 C 2.898550 2.411719 2.727347 3.378363 1.394403 13 H 3.253849 3.357029 3.786533 4.224993 2.125551 14 C 2.484101 2.825084 2.654188 3.893311 2.411653 15 H 3.033658 2.653837 2.087440 3.688748 2.726943 16 H 2.663331 3.893350 3.689036 4.956999 3.378392 11 12 13 14 15 11 H 0.000000 12 C 2.125593 0.000000 13 H 2.412192 1.074467 0.000000 14 C 3.357048 1.370017 2.110750 0.000000 15 H 3.786167 2.127504 3.049775 1.070793 0.000000 16 H 4.225176 2.121689 2.427920 1.074284 1.805690 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 1.529263 -0.689235 -0.230540 2 1 0 1.422494 -1.223790 -1.152165 3 1 0 2.036768 -1.222918 0.550846 4 6 0 1.530356 0.686636 -0.230174 5 1 0 2.038776 1.218906 0.551602 6 1 0 1.424787 1.222056 -1.151443 7 6 0 -0.429519 -1.412287 0.493994 8 1 0 -0.124420 -1.043971 1.452035 9 1 0 -0.359697 -2.478295 0.380674 10 6 0 -1.294552 -0.695963 -0.290545 11 1 0 -1.830890 -1.204333 -1.070544 12 6 0 -1.293006 0.698440 -0.290617 13 1 0 -1.828032 1.207857 -1.070823 14 6 0 -0.426397 1.412795 0.494004 15 1 0 -0.122278 1.043467 1.451974 16 1 0 -0.354384 2.478701 0.381112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454424 3.6239225 2.3544186 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 227.5532345235 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: "H:\Year 3\Labs\Transition structures\Diels-Alder\jmt12-dielsalder-TS-guess(HF)2.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) = -231.603208495 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -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 4.55D-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 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.06D-05 2.17D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.66D-09 1.30D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-10 2.41D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.98D-12 3.97D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.28D-14 4.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 5.70D-02 8.90D-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 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.74D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.67 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 -11.16235 -11.16211 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56500 -0.51451 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30291 -0.30088 Alpha virt. eigenvalues -- 0.14239 0.17297 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32853 0.33400 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60229 0.66369 0.83946 0.88186 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00718 1.02729 1.06612 Alpha virt. eigenvalues -- 1.08576 1.08634 1.10666 1.12706 1.18702 Alpha virt. eigenvalues -- 1.20790 1.30192 1.31994 1.32448 1.33319 Alpha virt. eigenvalues -- 1.37297 1.38086 1.39956 1.42616 1.44079 Alpha virt. eigenvalues -- 1.47230 1.52619 1.57282 1.63118 1.67557 Alpha virt. eigenvalues -- 1.78617 1.88031 1.92902 2.21312 2.29892 Alpha virt. eigenvalues -- 2.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343403 0.396624 0.392411 0.439537 -0.049498 -0.046132 2 H 0.396624 0.461711 -0.024569 -0.046166 0.002165 -0.002517 3 H 0.392411 -0.024569 0.478549 -0.049487 -0.002413 0.002162 4 C 0.439537 -0.046166 -0.049487 5.343726 0.392395 0.396635 5 H -0.049498 0.002165 -0.002413 0.392395 0.478608 -0.024578 6 H -0.046132 -0.002517 0.002162 0.396635 -0.024578 0.461683 7 C 0.057119 -0.010040 -0.010751 -0.016131 0.001088 0.000841 8 H -0.018133 0.000590 -0.001609 -0.004678 0.000160 0.000012 9 H -0.005117 -0.000222 -0.000034 0.000407 -0.000009 -0.000011 10 C -0.028643 -0.003431 0.000490 -0.023457 0.000116 0.000717 11 H 0.000678 0.000067 -0.000006 -0.000030 0.000001 0.000006 12 C -0.023493 0.000717 0.000116 -0.028713 0.000493 -0.003443 13 H -0.000030 0.000006 0.000001 0.000678 -0.000007 0.000068 14 C -0.016174 0.000841 0.001089 0.057011 -0.010778 -0.010082 15 H -0.004684 0.000012 0.000160 -0.018185 -0.001615 0.000592 16 H 0.000408 -0.000011 -0.000009 -0.005136 -0.000035 -0.000224 7 8 9 10 11 12 1 C 0.057119 -0.018133 -0.005117 -0.028643 0.000678 -0.023493 2 H -0.010040 0.000590 -0.000222 -0.003431 0.000067 0.000717 3 H -0.010751 -0.001609 -0.000034 0.000490 -0.000006 0.000116 4 C -0.016131 -0.004678 0.000407 -0.023457 -0.000030 -0.028713 5 H 0.001088 0.000160 -0.000009 0.000116 0.000001 0.000493 6 H 0.000841 0.000012 -0.000011 0.000717 0.000006 -0.003443 7 C 5.307833 0.400321 0.391041 0.464888 -0.038988 -0.101912 8 H 0.400321 0.464858 -0.024169 -0.053657 0.001903 0.000362 9 H 0.391041 -0.024169 0.470302 -0.046106 -0.002545 0.003346 10 C 0.464888 -0.053657 -0.046106 5.237707 0.406085 0.426681 11 H -0.038988 0.001903 -0.002545 0.406085 0.451166 -0.038923 12 C -0.101912 0.000362 0.003346 0.426681 -0.038923 5.237785 13 H 0.002420 0.000042 -0.000044 -0.038925 -0.001634 0.406082 14 C -0.029667 -0.000047 0.000194 -0.101932 0.002420 0.464856 15 H -0.000044 0.004267 -0.000035 0.000359 0.000042 -0.053677 16 H 0.000194 -0.000035 -0.000001 0.003346 -0.000044 -0.046085 13 14 15 16 1 C -0.000030 -0.016174 -0.004684 0.000408 2 H 0.000006 0.000841 0.000012 -0.000011 3 H 0.000001 0.001089 0.000160 -0.000009 4 C 0.000678 0.057011 -0.018185 -0.005136 5 H -0.000007 -0.010778 -0.001615 -0.000035 6 H 0.000068 -0.010082 0.000592 -0.000224 7 C 0.002420 -0.029667 -0.000044 0.000194 8 H 0.000042 -0.000047 0.004267 -0.000035 9 H -0.000044 0.000194 -0.000035 -0.000001 10 C -0.038925 -0.101932 0.000359 0.003346 11 H -0.001634 0.002420 0.000042 -0.000044 12 C 0.406082 0.464856 -0.053677 -0.046085 13 H 0.451166 -0.038976 0.001903 -0.002543 14 C -0.038976 5.308144 0.400342 0.391035 15 H 0.001903 0.400342 0.464865 -0.024163 16 H -0.002543 0.391035 -0.024163 0.470272 Mulliken charges: 1 1 C -0.438276 2 H 0.224223 3 H 0.213901 4 C -0.438406 5 H 0.213905 6 H 0.224270 7 C -0.418211 8 H 0.229813 9 H 0.213003 10 C -0.244237 11 H 0.219803 12 C -0.244193 13 H 0.219793 14 C -0.418277 15 H 0.229861 16 H 0.213030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000153 4 C -0.000231 7 C 0.024604 10 C -0.024435 12 C -0.024400 14 C 0.024614 APT charges: 1 1 C -0.048087 2 H 0.009131 3 H 0.023957 4 C -0.048132 5 H 0.023935 6 H 0.009158 7 C 0.065596 8 H 0.012582 9 H 0.016413 10 C -0.108999 11 H 0.029472 12 C -0.109295 13 H 0.029497 14 C 0.065744 15 H 0.012547 16 H 0.016481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014999 4 C -0.015039 7 C 0.094592 10 C -0.079527 12 C -0.079798 14 C 0.094771 Electronic spatial extent (au): = 597.2546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -0.0002 Z= 0.0646 Tot= 0.5751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8780 ZZ= -37.4504 XY= 0.0070 XZ= 3.1331 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8490 YY= 2.7107 ZZ= 1.1383 XY= 0.0070 XZ= 3.1331 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5839 YYY= -0.0028 ZZZ= 0.4220 XYY= 1.5830 XXY= -0.0018 XXZ= -2.4908 XZZ= 1.1430 YZZ= -0.0007 YYZ= -1.1541 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1856 YYYY= -301.8558 ZZZZ= -99.5460 XXXY= 0.0326 XXXZ= 20.6308 YYYX= 0.0320 YYYZ= -0.0164 ZZZX= 4.3688 ZZZY= -0.0065 XXYY= -119.1907 XXZZ= -80.2090 YYZZ= -69.6713 XXYZ= -0.0075 YYXZ= 5.4955 ZZXY= 0.0008 N-N= 2.275532345235D+02 E-N=-9.934070155739D+02 KE= 2.311843812984D+02 Exact polarizability: 65.860 0.010 73.840 7.851 -0.009 45.324 Approx polarizability: 63.455 0.008 72.917 9.120 -0.011 42.205 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 --- -818.1233 -4.0128 -3.8613 -0.0006 -0.0003 0.0006 Low frequencies --- 2.2279 166.4661 284.3327 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8844433 2.3418006 1.2195881 Diagonal vibrational hyperpolarizability: 63.1087366 0.0207713 4.2504711 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 -- -818.1233 166.4661 284.3327 Red. masses -- 7.0067 2.0104 4.4026 Frc consts -- 2.7631 0.0328 0.2097 IR Inten -- 9.3273 0.6913 1.1482 Raman Activ -- 186.0586 0.1522 5.9263 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6131 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 -0.02 0.05 0.21 -0.23 0.30 -0.04 0.26 -0.09 3 1 -0.20 -0.04 0.09 0.04 0.27 0.36 0.03 0.13 -0.11 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 -0.33 -0.09 0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 8 1 0.24 0.08 -0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 9 1 -0.11 -0.06 0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 10 6 0.02 -0.10 0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 11 1 0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 -0.02 0.11 12 6 0.02 0.10 0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 13 1 0.12 0.00 -0.09 0.00 0.09 0.10 0.23 -0.02 -0.12 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 -- 324.4780 426.9376 476.3906 Red. masses -- 2.7563 2.5600 2.6353 Frc consts -- 0.1710 0.2749 0.3524 IR Inten -- 0.5656 0.2495 2.9913 Raman Activ -- 10.2500 8.2732 7.0791 Depolar (P) -- 0.6209 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 0.27 0.00 0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 3 1 0.00 0.00 0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 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 0.04 -0.04 -0.16 0.01 0.22 0.03 0.04 0.03 -0.03 8 1 0.14 -0.14 -0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 9 1 0.03 -0.03 -0.28 0.04 0.20 0.33 -0.14 0.01 0.05 10 6 -0.16 0.00 0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 11 1 -0.37 0.03 0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 12 6 -0.16 0.00 0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 13 1 -0.37 -0.03 0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 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 0.06 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 -- 567.4949 668.8473 730.6074 Red. masses -- 2.6465 2.0083 1.1030 Frc consts -- 0.5022 0.5293 0.3469 IR Inten -- 0.5479 0.2270 4.1015 Raman Activ -- 6.4996 1.1946 15.1472 Depolar (P) -- 0.7500 0.7500 0.6001 Depolar (U) -- 0.8571 0.8571 0.7501 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 0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 0.05 3 1 0.14 -0.05 -0.08 0.03 -0.01 -0.03 0.45 -0.09 -0.27 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 -0.09 0.02 0.09 0.02 -0.07 0.07 0.00 0.00 -0.01 8 1 -0.28 0.14 0.10 0.06 -0.47 0.22 -0.05 -0.05 0.02 9 1 0.01 0.03 0.15 -0.11 -0.04 -0.33 0.00 0.00 -0.06 10 6 0.13 0.00 -0.14 0.11 0.11 0.10 -0.02 0.00 -0.02 11 1 0.37 0.05 -0.34 0.24 0.02 0.07 -0.04 0.00 -0.01 12 6 -0.13 0.00 0.14 -0.11 0.11 -0.10 -0.02 0.00 -0.02 13 1 -0.37 0.05 0.34 -0.24 0.02 -0.07 -0.04 0.00 -0.01 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 -- 789.5126 867.8744 896.3954 Red. masses -- 1.2066 1.2974 1.4424 Frc consts -- 0.4431 0.5757 0.6829 IR Inten -- 45.8265 0.7251 1.1236 Raman Activ -- 9.6608 107.7228 4.5671 Depolar (P) -- 0.6670 0.2146 0.7495 Depolar (U) -- 0.8002 0.3534 0.8568 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 0.02 0.00 0.00 0.38 -0.06 -0.09 0.01 -0.02 0.03 3 1 0.06 0.01 -0.02 0.27 0.09 -0.07 -0.11 0.02 0.05 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 -0.06 6 1 0.02 0.00 0.00 0.38 0.06 -0.09 0.00 -0.02 -0.03 7 6 -0.01 -0.05 0.00 -0.02 -0.02 0.05 0.02 -0.04 -0.02 8 1 0.14 0.09 -0.11 -0.32 -0.17 0.21 0.29 0.12 -0.18 9 1 -0.36 -0.11 0.29 -0.24 -0.04 0.03 -0.44 -0.11 0.32 10 6 0.06 0.01 -0.04 -0.04 0.04 -0.01 0.11 0.03 -0.05 11 1 -0.37 -0.04 0.29 0.04 0.04 -0.07 -0.09 -0.01 0.12 12 6 0.06 -0.01 -0.04 -0.04 -0.04 -0.01 -0.11 0.03 0.05 13 1 -0.37 0.04 0.29 0.04 -0.04 -0.07 0.09 -0.01 -0.12 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 -- 966.4265 1045.2603 1090.3702 Red. masses -- 1.0262 1.7379 1.2143 Frc consts -- 0.5647 1.1187 0.8506 IR Inten -- 0.4612 16.8214 18.8041 Raman Activ -- 7.3518 11.3048 6.4966 Depolar (P) -- 0.6250 0.0495 0.1018 Depolar (U) -- 0.7692 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 0.10 0.42 -0.25 -0.10 -0.04 0.04 0.00 0.00 0.01 3 1 -0.18 -0.43 -0.15 -0.10 -0.01 0.05 0.07 0.03 -0.02 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 0.00 0.00 -0.04 0.13 0.00 0.01 0.02 -0.06 8 1 -0.04 -0.01 0.02 0.10 -0.27 0.10 0.23 0.10 -0.17 9 1 -0.06 -0.01 0.02 -0.33 0.15 -0.42 -0.38 -0.03 0.18 10 6 0.00 0.01 0.00 0.07 0.10 0.01 -0.02 0.03 0.06 11 1 0.02 0.01 -0.01 -0.07 0.01 0.18 0.35 0.14 -0.26 12 6 0.00 -0.01 0.00 0.07 -0.10 0.01 -0.02 -0.03 0.06 13 1 0.02 -0.01 -0.01 -0.07 -0.01 0.18 0.35 -0.14 -0.26 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 -0.39 0.03 0.18 16 17 18 A A A Frequencies -- 1097.9341 1116.0010 1145.9656 Red. masses -- 1.1653 1.1510 1.2010 Frc consts -- 0.8276 0.8446 0.9292 IR Inten -- 15.9741 0.5944 12.5394 Raman Activ -- 1.8846 0.4090 0.8717 Depolar (P) -- 0.7498 0.7497 0.7500 Depolar (U) -- 0.8570 0.8569 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 0.13 0.11 -0.06 -0.54 0.00 0.12 0.25 0.01 -0.07 3 1 0.44 0.08 -0.21 0.28 -0.07 -0.16 -0.08 0.03 0.04 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 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.02 8 1 -0.30 -0.07 0.13 0.06 0.00 -0.02 -0.20 -0.09 0.13 9 1 -0.27 -0.04 0.16 0.09 0.02 -0.08 0.12 0.04 -0.14 10 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 11 1 -0.03 0.04 -0.02 -0.20 -0.02 0.14 -0.43 -0.09 0.34 12 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 13 1 0.03 0.04 0.02 0.20 -0.02 -0.14 0.43 -0.09 -0.34 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 -0.14 -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 -- 1176.1827 1176.6475 1213.3888 Red. masses -- 1.2861 1.2043 1.4730 Frc consts -- 1.0483 0.9824 1.2777 IR Inten -- 11.2004 48.7811 1.0071 Raman Activ -- 0.8552 1.1966 12.8732 Depolar (P) -- 0.6818 0.5572 0.1318 Depolar (U) -- 0.8108 0.7157 0.2328 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.04 0.01 -0.02 -0.01 -0.02 0.01 0.01 2 1 -0.37 -0.13 0.11 -0.17 -0.10 0.06 0.12 0.06 -0.04 3 1 -0.41 -0.14 0.17 -0.12 -0.05 0.05 0.14 0.06 -0.06 4 6 -0.05 0.02 0.02 0.07 0.00 -0.03 -0.02 -0.01 0.01 5 1 0.16 -0.05 -0.07 -0.38 0.14 0.16 0.14 -0.06 -0.06 6 1 0.09 0.00 -0.02 -0.39 0.16 0.12 0.12 -0.06 -0.05 7 6 0.08 0.02 -0.05 0.02 -0.01 -0.02 -0.07 0.01 -0.04 8 1 -0.54 -0.07 0.19 -0.23 0.06 0.03 -0.17 0.26 -0.11 9 1 -0.31 -0.04 0.17 -0.01 -0.03 0.12 0.28 0.04 0.01 10 6 -0.01 -0.01 0.03 0.01 0.02 0.02 0.07 0.08 0.05 11 1 -0.04 0.03 0.02 -0.04 0.14 -0.03 -0.17 0.46 -0.02 12 6 0.01 -0.02 0.00 0.00 -0.01 0.03 0.07 -0.08 0.05 13 1 0.00 -0.09 -0.04 -0.06 -0.12 0.00 -0.17 -0.46 -0.02 14 6 -0.03 0.02 0.02 0.07 0.00 -0.05 -0.07 -0.01 -0.04 15 1 0.16 -0.09 -0.09 -0.55 0.01 0.16 -0.17 -0.26 -0.11 16 1 0.19 0.00 -0.01 -0.24 0.05 0.20 0.28 -0.04 0.01 22 23 24 A A A Frequencies -- 1230.9132 1349.8603 1387.0492 Red. masses -- 1.5184 1.8536 1.5025 Frc consts -- 1.3555 1.9900 1.7032 IR Inten -- 0.4125 0.6857 0.0015 Raman Activ -- 5.5634 41.4506 1.6281 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 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.13 3 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.09 -0.35 -0.07 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 -0.35 0.07 6 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.13 7 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 8 1 -0.21 0.18 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 9 1 0.39 -0.13 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 10 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 11 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 12 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 13 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 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 -0.12 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 25 26 27 A A A Frequencies -- 1401.3807 1438.6826 1597.4607 Red. masses -- 1.4787 1.5597 1.2299 Frc consts -- 1.7109 1.9020 1.8491 IR Inten -- 0.0237 0.4903 2.9597 Raman Activ -- 4.8455 5.5003 5.3704 Depolar (P) -- 0.7500 0.3032 0.7500 Depolar (U) -- 0.8571 0.4653 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 0.00 0.00 0.00 0.00 2 1 0.08 0.30 -0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 3 1 -0.17 -0.33 -0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 4 6 -0.03 0.00 -0.08 0.01 -0.09 -0.01 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 0.05 0.01 0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 8 1 0.21 -0.21 0.11 0.22 -0.21 0.11 0.10 -0.34 0.09 9 1 -0.06 0.00 0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 10 6 -0.04 -0.01 -0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 11 1 -0.16 0.27 -0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 12 6 0.04 -0.01 0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 13 1 0.16 0.27 0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 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 0.11 -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 -- 1633.1132 1634.1955 1690.4331 Red. masses -- 1.1065 1.8243 1.2489 Frc consts -- 1.7388 2.8705 2.1026 IR Inten -- 2.7756 7.5570 3.6933 Raman Activ -- 4.4607 11.7953 12.2808 Depolar (P) -- 0.7500 0.4565 0.5173 Depolar (U) -- 0.8571 0.6269 0.6819 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 -0.19 0.40 -0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 3 1 -0.01 0.38 0.31 -0.05 0.15 0.14 -0.02 0.25 0.25 4 6 -0.01 -0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 5 1 0.01 0.38 -0.30 -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 -0.04 -0.02 0.02 -0.04 0.04 8 1 0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 9 1 -0.01 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 10 6 0.00 0.00 0.00 -0.03 0.18 -0.02 -0.01 0.01 -0.01 11 1 0.00 0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 -0.03 -0.18 -0.01 -0.01 -0.01 -0.01 13 1 0.01 0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 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 -- 1724.8443 1736.3320 3315.7047 Red. masses -- 1.8412 2.0134 1.0597 Frc consts -- 3.2273 3.5763 6.8642 IR Inten -- 2.7516 2.7318 1.8793 Raman Activ -- 16.6582 9.1781 7.2569 Depolar (P) -- 0.7298 0.7500 0.7499 Depolar (U) -- 0.8438 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 0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 0.13 0.24 3 1 -0.04 -0.22 -0.21 -0.02 0.00 0.01 -0.21 0.22 -0.33 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 0.05 -0.07 0.05 0.08 -0.09 0.09 -0.01 0.02 -0.01 8 1 -0.07 0.38 -0.09 -0.07 0.39 -0.05 0.05 0.07 0.16 9 1 -0.10 -0.05 -0.26 -0.16 -0.07 -0.34 0.02 -0.30 -0.04 10 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 -0.01 -0.01 -0.02 11 1 0.07 -0.12 0.04 0.10 -0.36 0.06 0.15 0.14 0.21 12 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 0.01 -0.01 0.02 13 1 0.08 0.12 0.04 -0.10 -0.36 -0.05 -0.15 0.14 -0.21 14 6 0.05 0.07 0.05 -0.08 -0.08 -0.09 0.01 0.02 0.01 15 1 -0.07 -0.38 -0.09 0.07 0.39 0.05 -0.05 0.07 -0.16 16 1 -0.10 0.05 -0.26 0.16 -0.07 0.34 -0.02 -0.30 0.04 34 35 36 A A A Frequencies -- 3319.2889 3323.5852 3331.7374 Red. masses -- 1.0705 1.0626 1.0704 Frc consts -- 6.9491 6.9158 7.0006 IR Inten -- 0.8286 11.1224 32.0640 Raman Activ -- 73.8009 77.1537 7.9242 Depolar (P) -- 0.7500 0.5732 0.7498 Depolar (U) -- 0.8571 0.7287 0.8570 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 0.03 0.11 0.20 0.01 0.05 0.08 0.01 0.05 0.09 3 1 -0.17 0.18 -0.27 -0.07 0.07 -0.11 -0.07 0.07 -0.10 4 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.17 0.18 0.27 -0.06 -0.07 -0.10 0.07 0.07 0.11 6 1 -0.03 0.11 -0.20 0.01 -0.04 0.08 -0.01 0.05 -0.10 7 6 0.00 -0.02 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.02 8 1 -0.02 -0.02 -0.04 0.10 0.13 0.29 -0.11 -0.13 -0.31 9 1 -0.01 0.21 0.03 0.04 -0.53 -0.07 -0.03 0.46 0.06 10 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 11 1 -0.26 -0.24 -0.37 0.13 0.12 0.19 0.18 0.17 0.26 12 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.02 13 1 0.26 -0.24 0.37 0.13 -0.13 0.19 -0.18 0.17 -0.26 14 6 0.00 -0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 15 1 0.02 -0.02 0.04 0.10 -0.13 0.29 0.11 -0.13 0.31 16 1 0.01 0.20 -0.02 0.04 0.54 -0.07 0.03 0.45 -0.06 37 38 39 A A A Frequencies -- 3334.8942 3348.0866 3395.7368 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9813 7.1995 7.5515 IR Inten -- 12.9258 14.2084 0.4747 Raman Activ -- 127.3997 227.7406 57.5560 Depolar (P) -- 0.0866 0.1186 0.7500 Depolar (U) -- 0.1593 0.2121 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 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 3 1 0.26 -0.27 0.41 -0.03 0.03 -0.04 0.16 -0.17 0.24 4 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 5 1 0.26 0.27 0.41 -0.03 -0.03 -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 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 8 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.07 -0.17 9 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 10 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 11 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 12 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 13 1 0.06 -0.06 0.09 0.32 -0.30 0.46 0.02 -0.02 0.02 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 -0.07 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 -- 3408.3576 3408.9932 3425.7063 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6126 7.6131 7.7092 IR Inten -- 12.8814 4.8334 20.1666 Raman Activ -- 14.4305 80.9308 37.7346 Depolar (P) -- 0.7499 0.7155 0.6927 Depolar (U) -- 0.8571 0.8342 0.8184 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 -0.02 -0.10 -0.16 -0.02 -0.07 -0.12 0.06 0.29 0.48 3 1 -0.07 0.07 -0.11 -0.03 0.04 -0.05 0.18 -0.20 0.28 4 6 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.06 5 1 0.07 0.07 0.11 -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 0.01 0.04 0.04 -0.01 -0.05 -0.05 0.00 -0.01 -0.01 8 1 -0.16 -0.19 -0.48 0.17 0.20 0.51 0.04 0.05 0.12 9 1 0.03 -0.35 -0.03 -0.03 0.38 0.04 -0.01 0.08 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.04 -0.03 -0.06 0.05 0.05 0.08 0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.04 -0.04 0.06 0.05 -0.05 0.07 0.01 -0.01 0.01 14 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 0.01 -0.01 15 1 0.17 -0.20 0.50 0.17 -0.19 0.49 0.04 -0.05 0.12 16 1 -0.03 -0.36 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 405.97561 498.00767 766.53370 X 0.99975 0.00027 0.02225 Y -0.00027 1.00000 -0.00003 Z -0.02225 0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11299 Rotational constants (GHZ): 4.44544 3.62392 2.35442 1 imaginary frequencies ignored. Zero-point vibrational energy 398738.5 (Joules/Mol) 95.30079 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.51 409.09 466.85 614.27 685.42 (Kelvin) 816.50 962.32 1051.18 1135.93 1248.68 1289.71 1390.47 1503.89 1568.80 1579.68 1605.67 1648.79 1692.26 1692.93 1745.79 1771.01 1942.15 1995.65 2016.27 2069.94 2298.39 2349.68 2351.24 2432.15 2481.66 2498.19 4770.55 4775.71 4781.89 4793.62 4798.16 4817.14 4885.70 4903.86 4904.77 4928.82 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157560 Thermal correction to Enthalpy= 0.158504 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451337 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 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.093 15.742 9.200 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.287 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 0.285689D-56 -56.544106 -130.197617 Total V=0 0.205008D+14 13.311771 30.651485 Vib (Bot) 0.693611D-69 -69.158884 -159.244215 Vib (Bot) 1 0.121200D+01 0.083501 0.192268 Vib (Bot) 2 0.674631D+00 -0.170934 -0.393589 Vib (Bot) 3 0.577780D+00 -0.238238 -0.548562 Vib (Bot) 4 0.409086D+00 -0.388185 -0.893830 Vib (Bot) 5 0.352155D+00 -0.453266 -1.043683 Vib (Bot) 6 0.271872D+00 -0.565635 -1.302423 Vib (V=0) 0.497730D+01 0.696994 1.604887 Vib (V=0) 1 0.181108D+01 0.257938 0.593924 Vib (V=0) 2 0.133972D+01 0.127014 0.292460 Vib (V=0) 3 0.126409D+01 0.101777 0.234350 Vib (V=0) 4 0.114603D+01 0.059195 0.136302 Vib (V=0) 5 0.111157D+01 0.045935 0.105770 Vib (V=0) 6 0.106913D+01 0.029032 0.066850 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140922D+06 5.148980 11.855965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046585 -0.000018285 0.000028156 2 1 0.000022470 0.000008636 0.000011065 3 1 -0.000007004 -0.000002713 -0.000007315 4 6 0.000055324 -0.000012775 -0.000004614 5 1 0.000002966 -0.000001477 0.000002227 6 1 0.000017028 -0.000007097 0.000023289 7 6 -0.000037688 -0.000006951 0.000001281 8 1 0.000005377 0.000002245 0.000002120 9 1 0.000000506 -0.000000524 0.000000109 10 6 0.000075672 0.000049052 -0.000012717 11 1 0.000010281 -0.000011656 0.000009771 12 6 -0.000066487 -0.000051342 -0.000015648 13 1 -0.000010917 -0.000010632 -0.000005304 14 6 0.000006615 0.000072839 -0.000035224 15 1 -0.000032834 -0.000007710 -0.000009531 16 1 0.000005276 -0.000001610 0.000012335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075672 RMS 0.000026597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067067 RMS 0.000013592 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 --- -0.09899 0.00376 0.00970 0.01392 0.01613 Eigenvalues --- 0.01824 0.01895 0.02075 0.02130 0.02711 Eigenvalues --- 0.03050 0.03159 0.03615 0.03905 0.05343 Eigenvalues --- 0.05452 0.06499 0.07153 0.08217 0.08969 Eigenvalues --- 0.09584 0.10509 0.10598 0.12087 0.14605 Eigenvalues --- 0.15178 0.18117 0.20874 0.32111 0.35382 Eigenvalues --- 0.38009 0.39350 0.39411 0.39652 0.39725 Eigenvalues --- 0.39757 0.40029 0.40651 0.41065 0.51211 Eigenvalues --- 0.54724 0.56808 Eigenvectors required to have negative eigenvalues: R9 A12 R4 R5 D9 1 -0.32689 -0.25031 -0.23849 -0.23492 -0.22428 D7 A3 D4 A7 A19 1 -0.21886 0.20209 0.20160 -0.19392 -0.19383 Angle between quadratic step and forces= 65.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027317 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 0.00001 0.00000 0.00005 0.00005 2.02351 R2 2.02910 0.00000 0.00000 0.00002 0.00002 2.02912 R3 2.60002 -0.00004 0.00000 0.00002 0.00002 2.60004 R4 4.50832 0.00001 0.00000 -0.00023 -0.00023 4.50808 R5 4.69601 0.00001 0.00000 -0.00042 -0.00042 4.69558 R6 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R7 2.02347 -0.00001 0.00000 0.00004 0.00004 2.02351 R8 5.47747 0.00000 0.00000 0.00077 0.00077 5.47824 R9 4.69427 0.00006 0.00000 0.00131 0.00131 4.69558 R10 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R11 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R12 2.58893 -0.00002 0.00000 0.00002 0.00002 2.58895 R13 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R14 2.63504 0.00007 0.00000 0.00008 0.00008 2.63512 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R16 2.58896 -0.00003 0.00000 -0.00001 -0.00001 2.58895 R17 2.02351 -0.00001 0.00000 -0.00001 -0.00001 2.02349 R18 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 A1 2.01015 0.00000 0.00000 -0.00011 -0.00011 2.01004 A2 2.09386 0.00002 0.00000 0.00011 0.00011 2.09397 A3 2.05295 -0.00001 0.00000 0.00027 0.00027 2.05322 A4 2.09031 -0.00002 0.00000 -0.00020 -0.00020 2.09010 A5 1.30827 0.00000 0.00000 -0.00010 -0.00010 1.30817 A6 1.72041 0.00000 0.00000 0.00014 0.00014 1.72055 A7 1.09507 0.00000 0.00000 -0.00032 -0.00032 1.09475 A8 2.09010 0.00000 0.00000 0.00001 0.00001 2.09010 A9 2.09408 -0.00001 0.00000 -0.00010 -0.00010 2.09397 A10 2.01001 0.00001 0.00000 0.00003 0.00003 2.01004 A11 1.31460 0.00001 0.00000 -0.00023 -0.00023 1.31437 A12 1.09501 0.00002 0.00000 -0.00026 -0.00026 1.09475 A13 1.93290 0.00000 0.00000 0.00038 0.00038 1.93328 A14 1.52774 -0.00001 0.00000 -0.00036 -0.00036 1.52738 A15 1.62238 0.00000 0.00000 0.00026 0.00026 1.62264 A16 2.00113 0.00000 0.00000 -0.00007 -0.00007 2.00107 A17 2.10880 0.00001 0.00000 -0.00002 -0.00002 2.10877 A18 2.09378 -0.00001 0.00000 -0.00005 -0.00005 2.09373 A19 1.17844 0.00000 0.00000 -0.00041 -0.00041 1.17803 A20 2.07545 0.00000 0.00000 0.00002 0.00002 2.07547 A21 2.12022 -0.00001 0.00000 -0.00013 -0.00013 2.12008 A22 2.06423 0.00001 0.00000 0.00004 0.00004 2.06427 A23 1.75351 -0.00002 0.00000 -0.00036 -0.00036 1.75315 A24 1.73716 -0.00001 0.00000 -0.00006 -0.00006 1.73710 A25 2.06417 0.00001 0.00000 0.00010 0.00010 2.06427 A26 2.12010 -0.00001 0.00000 -0.00002 -0.00002 2.12008 A27 2.07559 -0.00001 0.00000 -0.00012 -0.00012 2.07547 A28 1.93314 0.00001 0.00000 0.00014 0.00014 1.93328 A29 1.52741 0.00000 0.00000 -0.00003 -0.00003 1.52738 A30 2.10851 0.00002 0.00000 0.00026 0.00026 2.10878 A31 2.09390 -0.00001 0.00000 -0.00017 -0.00017 2.09373 A32 2.00115 -0.00001 0.00000 -0.00009 -0.00009 2.00107 D1 1.60473 0.00000 0.00000 0.00014 0.00014 1.60486 D2 -1.97808 -0.00001 0.00000 -0.00038 -0.00038 -1.97845 D3 0.11169 0.00000 0.00000 0.00019 0.00019 0.11188 D4 -2.68017 0.00000 0.00000 0.00051 0.00051 -2.67966 D5 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.67981 0.00001 0.00000 -0.00014 -0.00014 2.67966 D8 1.35294 0.00000 0.00000 -0.00004 -0.00004 1.35290 D9 -2.25044 0.00001 0.00000 -0.00018 -0.00018 -2.25062 D10 -0.25149 0.00000 0.00000 -0.00042 -0.00042 -0.25192 D11 -2.18678 0.00000 0.00000 -0.00023 -0.00023 -2.18702 D12 2.02567 0.00001 0.00000 0.00001 0.00001 2.02568 D13 -0.23750 0.00000 0.00000 -0.00041 -0.00041 -0.23791 D14 -2.25300 0.00000 0.00000 -0.00025 -0.00025 -2.25325 D15 1.93767 0.00001 0.00000 -0.00018 -0.00018 1.93749 D16 1.50549 0.00000 0.00000 0.00006 0.00006 1.50556 D17 1.97845 -0.00001 0.00000 0.00001 0.00001 1.97845 D18 -2.07769 0.00000 0.00000 -0.00008 -0.00008 -2.07776 D19 -1.60473 -0.00001 0.00000 -0.00013 -0.00013 -1.60486 D20 -1.07335 0.00001 0.00000 -0.00034 -0.00034 -1.07369 D21 3.09291 0.00000 0.00000 -0.00032 -0.00032 3.09259 D22 0.23774 0.00001 0.00000 0.00016 0.00016 0.23791 D23 2.25317 0.00001 0.00000 0.00008 0.00008 2.25325 D24 0.10177 0.00000 0.00000 0.00018 0.00018 0.10195 D25 1.79611 -0.00001 0.00000 -0.00008 -0.00008 1.79603 D26 -1.76352 0.00000 0.00000 -0.00042 -0.00042 -1.76394 D27 1.45855 -0.00002 0.00000 -0.00070 -0.00070 1.45785 D28 -1.44881 -0.00001 0.00000 -0.00037 -0.00037 -1.44918 D29 -2.79392 -0.00001 0.00000 -0.00006 -0.00006 -2.79398 D30 0.58191 -0.00001 0.00000 0.00026 0.00026 0.58217 D31 -0.09226 -0.00001 0.00000 -0.00043 -0.00043 -0.09269 D32 -2.99962 0.00000 0.00000 -0.00010 -0.00010 -2.99972 D33 1.04295 0.00000 0.00000 0.00018 0.00018 1.04313 D34 2.90856 -0.00001 0.00000 -0.00008 -0.00008 2.90849 D35 -0.00010 -0.00001 0.00000 0.00010 0.00010 0.00000 D36 -1.86586 0.00001 0.00000 0.00051 0.00051 -1.86536 D37 -0.00025 -0.00001 0.00000 0.00025 0.00025 0.00000 D38 -2.90892 -0.00001 0.00000 0.00043 0.00043 -2.90849 D39 -0.58171 -0.00002 0.00000 -0.00046 -0.00046 -0.58217 D40 3.00017 -0.00001 0.00000 -0.00045 -0.00045 2.99972 D41 2.79429 -0.00002 0.00000 -0.00031 -0.00031 2.79398 D42 0.09298 -0.00001 0.00000 -0.00029 -0.00029 0.09269 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-7.397330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0738 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3857 -DE/DX = 0.0 ! ! R5 R(2,7) 2.485 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0738 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0708 -DE/DX = 0.0 ! ! R8 R(6,12) 2.8986 -DE/DX = 0.0 ! ! R9 R(6,14) 2.4841 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0708 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,10) 1.37 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0745 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3944 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R16 R(12,14) 1.37 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9692 -DE/DX = 0.0 ! ! A3 A(2,1,8) 117.6256 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.7659 -DE/DX = 0.0 ! ! A5 A(3,1,8) 74.9583 -DE/DX = 0.0 ! ! A6 A(4,1,8) 98.5722 -DE/DX = 0.0 ! ! A7 A(1,2,7) 62.7428 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.7537 -DE/DX = 0.0 ! ! A9 A(1,4,6) 119.9817 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1651 -DE/DX = 0.0 ! ! A11 A(4,6,12) 75.3209 -DE/DX = 0.0 ! ! A12 A(4,6,14) 62.7393 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.747 -DE/DX = 0.0 ! ! A14 A(2,7,9) 87.5329 -DE/DX = 0.0 ! ! A15 A(2,7,10) 92.9557 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.6564 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.8251 -DE/DX = 0.0 ! ! A18 A(9,7,10) 119.9647 -DE/DX = 0.0 ! ! A19 A(1,8,7) 67.5197 -DE/DX = 0.0 ! ! A20 A(7,10,11) 118.9145 -DE/DX = 0.0 ! ! A21 A(7,10,12) 121.4795 -DE/DX = 0.0 ! ! A22 A(11,10,12) 118.2714 -DE/DX = 0.0 ! ! A23 A(6,12,10) 100.4689 -DE/DX = 0.0 ! ! A24 A(6,12,13) 99.5318 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.268 -DE/DX = 0.0 ! ! A26 A(10,12,14) 121.4727 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.9226 -DE/DX = 0.0 ! ! A28 A(6,14,15) 110.7607 -DE/DX = 0.0 ! ! A29 A(6,14,16) 87.5139 -DE/DX = 0.0 ! ! A30 A(12,14,15) 120.8089 -DE/DX = 0.0 ! ! A31 A(12,14,16) 119.9717 -DE/DX = 0.0 ! ! A32 A(15,14,16) 114.6577 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 91.944 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -113.3356 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 6.3993 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -153.5627 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -0.021 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 153.5416 -DE/DX = 0.0 ! ! D8 D(8,1,4,5) 77.5178 -DE/DX = 0.0 ! ! D9 D(8,1,4,6) -128.9405 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) -14.4095 -DE/DX = 0.0 ! ! D11 D(3,1,8,7) -125.2936 -DE/DX = 0.0 ! ! D12 D(4,1,8,7) 116.0622 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -13.6076 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -129.0876 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 111.0201 -DE/DX = 0.0 ! ! D16 D(1,4,6,12) 86.2583 -DE/DX = 0.0 ! ! D17 D(1,4,6,14) 113.3567 -DE/DX = 0.0 ! ! D18 D(5,4,6,12) -119.0426 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -91.9442 -DE/DX = 0.0 ! ! D20 D(4,6,12,10) -61.4986 -DE/DX = 0.0 ! ! D21 D(4,6,12,13) 177.2105 -DE/DX = 0.0 ! ! D22 D(4,6,14,15) 13.6217 -DE/DX = 0.0 ! ! D23 D(4,6,14,16) 129.0974 -DE/DX = 0.0 ! ! D24 D(2,7,8,1) 5.8308 -DE/DX = 0.0 ! ! D25 D(9,7,8,1) 102.9095 -DE/DX = 0.0 ! ! D26 D(10,7,8,1) -101.0422 -DE/DX = 0.0 ! ! D27 D(2,7,10,11) 83.569 -DE/DX = 0.0 ! ! D28 D(2,7,10,12) -83.0105 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -160.0796 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) 33.3409 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) -5.2859 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) -171.8654 -DE/DX = 0.0 ! ! D33 D(7,10,12,6) 59.7569 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 166.6484 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0059 -DE/DX = 0.0 ! ! D36 D(11,10,12,6) -106.906 -DE/DX = 0.0 ! ! D37 D(11,10,12,13) -0.0145 -DE/DX = 0.0 ! ! D38 D(11,10,12,14) -166.6688 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -33.3297 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 171.8969 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 160.1009 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 04 18:48:06 2015.