Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9508. 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 15-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -3.98104 0.79419 -0.35391 H -5.03653 0.79438 -0.52954 C -3.28244 1.88803 0.01858 H -3.78549 2.79612 0.27782 C -1.71522 1.80747 0.03261 H -1.3312 2.7736 0.28564 C -3.11821 -0.42651 -0.46907 H -3.69392 -1.29701 -0.70505 C -2.05731 -0.65588 1.55979 H -2.2852 -1.35563 2.33653 H -1.3867 -1.35471 1.10502 C -0.87457 0.24349 1.48875 H -0.07018 -0.30588 1.04597 H -0.52149 0.65844 2.40965 H -2.3332 -0.25489 -1.1756 H -1.50946 1.47684 -0.964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3503 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4993 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5693 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.2963 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.301 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.4875 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.7268 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 112.5198 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.737 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.5257 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.724 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 108.3108 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 113.9679 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 101.5117 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 109.4891 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 115.4833 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 108.0457 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 111.6961 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 106.1875 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 110.0198 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.189 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 112.3089 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 105.0671 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 127.3781 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 88.8148 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 105.3204 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 90.8537 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 126.8267 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 82.8913 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 98.6843 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 111.2535 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 113.7296 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 107.883 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 117.1117 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.8905 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.824 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.8581 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -171.0957 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 10.2222 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -2.4688 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -123.8386 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 122.9666 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 176.4511 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 55.0814 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -58.1135 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 176.2428 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -61.6369 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 54.2443 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -2.4395 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 119.6808 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -124.438 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 24.2038 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) 137.3271 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) -100.5975 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 145.6733 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -101.2034 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 20.872 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -87.7918 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 25.3315 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 147.4069 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) 104.021 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) -165.81 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) -83.5112 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -17.6734 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 72.4956 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 154.7944 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -139.4074 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -49.2384 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 33.0604 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 28.7708 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -86.989 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 151.1515 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -158.7065 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 85.5337 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) -36.3258 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 115.5733 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.1864 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -122.046 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.981042 0.794185 -0.353912 2 1 0 -5.036530 0.794383 -0.529537 3 6 0 -3.282437 1.888033 0.018577 4 1 0 -3.785491 2.796124 0.277820 5 6 0 -1.715221 1.807474 0.032614 6 1 0 -1.331205 2.773604 0.285644 7 6 0 -3.118215 -0.426512 -0.469066 8 1 0 -3.693923 -1.297012 -0.705053 9 6 0 -2.057315 -0.655881 1.559793 10 1 0 -2.285202 -1.355630 2.336529 11 1 0 -1.386701 -1.354709 1.105021 12 6 0 -0.874566 0.243486 1.488751 13 1 0 -0.070177 -0.305882 1.045973 14 1 0 -0.521495 0.658444 2.409648 15 1 0 -2.333197 -0.254891 -1.175603 16 1 0 -1.509462 1.476844 -0.964004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.350296 2.138537 0.000000 4 H 2.108337 2.494773 1.070000 0.000000 5 C 2.511992 3.517594 1.569348 2.307287 0.000000 6 H 3.368793 4.279168 2.159368 2.454402 1.070000 7 C 1.499277 2.274681 2.371050 3.374682 2.685287 8 H 2.139823 2.491452 3.292031 4.210485 3.754630 9 C 3.076635 3.917179 3.216795 4.067725 2.918463 10 H 3.838757 4.517377 4.109590 4.870956 3.954508 11 H 3.671081 4.540003 3.910185 4.864963 3.355202 12 C 3.653611 4.658210 3.265546 4.056575 2.296322 13 H 4.297056 5.325174 4.023360 4.900618 2.863449 14 H 4.429916 5.389140 3.853818 4.446126 2.897507 15 H 2.119228 2.970924 2.630445 3.678354 2.468811 16 H 2.635706 3.618664 2.068328 2.909112 1.070000 6 7 8 9 10 6 H 0.000000 7 C 3.742156 0.000000 8 H 4.809764 1.070000 0.000000 9 C 3.729888 2.300954 2.866891 0.000000 10 H 4.708165 3.070592 3.352485 1.070000 0.000000 11 H 4.209207 2.517427 2.933082 1.070000 1.524440 12 C 2.838570 3.052197 3.890332 1.487550 2.294732 13 H 3.413433 3.405940 4.144872 2.082121 2.770170 14 H 3.104984 4.025802 4.856899 2.192817 2.678153 15 H 3.508705 1.070000 1.777360 2.778362 3.680897 16 H 1.809691 2.540829 3.540226 3.349360 4.417941 11 12 13 14 15 11 H 0.000000 12 C 1.721557 0.000000 13 H 1.684269 1.070000 0.000000 14 H 2.550180 1.070000 1.730093 0.000000 15 H 2.703091 3.078111 3.171633 4.119523 0.000000 16 H 3.509078 2.817849 3.047895 3.609347 1.929306 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 1.611099 -0.568831 -0.253940 2 1 0 2.459374 -1.075436 -0.664648 3 6 0 1.365479 0.747160 -0.430394 4 1 0 1.958316 1.328440 -1.105344 5 6 0 0.211545 1.412081 0.399770 6 1 0 0.202871 2.460031 0.183843 7 6 0 0.549943 -1.246999 0.559613 8 1 0 0.725274 -2.299475 0.639944 9 6 0 -1.445706 -0.814895 -0.501076 10 1 0 -2.017463 -1.485701 -1.107717 11 1 0 -1.958865 -1.146474 0.377345 12 6 0 -1.866169 0.526993 -0.015944 13 1 0 -2.418102 0.390576 0.890512 14 1 0 -2.462283 1.120004 -0.677673 15 1 0 0.464339 -0.775311 1.516212 16 1 0 0.489403 1.150289 1.399350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7472669 2.8687976 2.0952287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1260922151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.390439550 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0110 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-01 1.69D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-02 5.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-04 1.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-10 1.87D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-14 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 251 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20431 -10.20396 -10.19613 -10.18454 -10.18339 Alpha occ. eigenvalues -- -10.18271 -0.79483 -0.75413 -0.68632 -0.63190 Alpha occ. eigenvalues -- -0.57936 -0.51497 -0.48376 -0.44238 -0.41754 Alpha occ. eigenvalues -- -0.40101 -0.38453 -0.36042 -0.33347 -0.32028 Alpha occ. eigenvalues -- -0.28921 -0.22929 -0.22050 Alpha virt. eigenvalues -- -0.03727 -0.01579 0.07381 0.10180 0.12157 Alpha virt. eigenvalues -- 0.13252 0.15399 0.16688 0.17404 0.19284 Alpha virt. eigenvalues -- 0.20843 0.21943 0.24776 0.25952 0.28442 Alpha virt. eigenvalues -- 0.33854 0.37099 0.48382 0.49620 0.52780 Alpha virt. eigenvalues -- 0.55526 0.57991 0.58494 0.61286 0.62113 Alpha virt. eigenvalues -- 0.63962 0.65986 0.68227 0.69196 0.74009 Alpha virt. eigenvalues -- 0.76718 0.79107 0.82993 0.86779 0.87201 Alpha virt. eigenvalues -- 0.88974 0.90328 0.91475 0.92740 0.94742 Alpha virt. eigenvalues -- 0.96087 0.97572 0.97980 1.00654 1.03792 Alpha virt. eigenvalues -- 1.05802 1.13550 1.16970 1.27645 1.33892 Alpha virt. eigenvalues -- 1.44707 1.47600 1.48264 1.54273 1.62473 Alpha virt. eigenvalues -- 1.70652 1.73787 1.80435 1.81281 1.83438 Alpha virt. eigenvalues -- 1.94102 1.99167 2.00039 2.04731 2.07495 Alpha virt. eigenvalues -- 2.09554 2.10781 2.14127 2.17251 2.22817 Alpha virt. eigenvalues -- 2.26398 2.33182 2.37868 2.41298 2.46758 Alpha virt. eigenvalues -- 2.49271 2.53904 2.59746 2.64561 2.80385 Alpha virt. eigenvalues -- 2.89236 4.09292 4.18970 4.20602 4.29973 Alpha virt. eigenvalues -- 4.40789 4.53117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858780 0.370377 0.616210 -0.050529 -0.045389 0.006020 2 H 0.370377 0.592509 -0.047763 -0.007300 0.005459 -0.000115 3 C 0.616210 -0.047763 4.925712 0.368438 0.428489 -0.035782 4 H -0.050529 -0.007300 0.368438 0.595743 -0.046508 -0.003965 5 C -0.045389 0.005459 0.428489 -0.046508 5.114506 0.358720 6 H 0.006020 -0.000115 -0.035782 -0.003965 0.358720 0.580532 7 C 0.447102 -0.051388 -0.054489 0.006656 -0.037200 0.001072 8 H -0.037832 -0.004590 0.007482 -0.000198 0.001178 -0.000044 9 C -0.005014 0.001127 -0.022520 -0.000181 -0.022050 0.000926 10 H -0.000352 -0.000010 0.000437 0.000002 0.001275 -0.000018 11 H 0.000279 -0.000011 0.000628 0.000006 0.004514 -0.000078 12 C -0.006903 -0.000072 -0.003175 0.000755 0.191294 -0.008910 13 H 0.000162 0.000003 0.000005 -0.000012 -0.008755 0.000380 14 H 0.000104 0.000003 -0.000542 0.000008 -0.003756 -0.000042 15 H -0.034598 0.004918 -0.019019 -0.000064 0.006060 0.000137 16 H -0.016685 -0.000325 -0.040822 0.005291 0.366959 -0.037218 7 8 9 10 11 12 1 C 0.447102 -0.037832 -0.005014 -0.000352 0.000279 -0.006903 2 H -0.051388 -0.004590 0.001127 -0.000010 -0.000011 -0.000072 3 C -0.054489 0.007482 -0.022520 0.000437 0.000628 -0.003175 4 H 0.006656 -0.000198 -0.000181 0.000002 0.000006 0.000755 5 C -0.037200 0.001178 -0.022050 0.001275 0.004514 0.191294 6 H 0.001072 -0.000044 0.000926 -0.000018 -0.000078 -0.008910 7 C 5.087590 0.354973 0.208552 -0.008963 -0.010141 -0.009864 8 H 0.354973 0.589128 -0.008526 0.000378 0.000278 0.000612 9 C 0.208552 -0.008526 5.138868 0.374624 0.344750 0.394819 10 H -0.008963 0.000378 0.374624 0.576012 -0.067750 -0.035861 11 H -0.010141 0.000278 0.344750 -0.067750 0.719116 -0.100656 12 C -0.009864 0.000612 0.394819 -0.035861 -0.100656 5.148300 13 H 0.001795 -0.000058 -0.063249 0.008148 -0.045574 0.407989 14 H 0.000999 -0.000018 -0.038857 -0.005387 0.013833 0.359352 15 H 0.367748 -0.041177 -0.011398 0.000427 -0.001391 -0.003336 16 H 0.001504 0.000016 -0.002123 -0.000023 -0.000016 -0.007834 13 14 15 16 1 C 0.000162 0.000104 -0.034598 -0.016685 2 H 0.000003 0.000003 0.004918 -0.000325 3 C 0.000005 -0.000542 -0.019019 -0.040822 4 H -0.000012 0.000008 -0.000064 0.005291 5 C -0.008755 -0.003756 0.006060 0.366959 6 H 0.000380 -0.000042 0.000137 -0.037218 7 C 0.001795 0.000999 0.367748 0.001504 8 H -0.000058 -0.000018 -0.041177 0.000016 9 C -0.063249 -0.038857 -0.011398 -0.002123 10 H 0.008148 -0.005387 0.000427 -0.000023 11 H -0.045574 0.013833 -0.001391 -0.000016 12 C 0.407989 0.359352 -0.003336 -0.007834 13 H 0.605148 -0.058192 0.000675 -0.000682 14 H -0.058192 0.586125 -0.000027 0.000220 15 H 0.000675 -0.000027 0.565381 0.003699 16 H -0.000682 0.000220 0.003699 0.571472 Mulliken charges: 1 1 C -0.101732 2 H 0.137180 3 C -0.123288 4 H 0.131858 5 C -0.314796 6 H 0.138386 7 C -0.305946 8 H 0.138397 9 C -0.289749 10 H 0.157060 11 H 0.142213 12 C -0.326508 13 H 0.152218 14 H 0.146178 15 H 0.161964 16 H 0.156566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035448 3 C 0.008570 5 C -0.019843 7 C -0.005586 9 C 0.009523 12 C -0.028112 APT charges: 1 1 C -0.407247 2 H 0.574436 3 C -0.521954 4 H 0.530325 5 C -0.993352 6 H 0.506387 7 C -0.972496 8 H 0.515342 9 C -1.072111 10 H 0.618439 11 H 0.417205 12 C -0.980466 13 H 0.503268 14 H 0.557795 15 H 0.366934 16 H 0.357494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.167189 3 C 0.008371 5 C -0.129471 7 C -0.090220 9 C -0.036467 12 C 0.080598 Electronic spatial extent (au): = 657.4329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0186 Y= -0.3247 Z= 0.5372 Tot= 0.6280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2701 YY= -37.5662 ZZ= -38.2425 XY= 0.3544 XZ= -0.6151 YZ= -0.7870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4228 YY= -0.8732 ZZ= -1.5496 XY= 0.3544 XZ= -0.6151 YZ= -0.7870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5205 YYY= -0.5936 ZZZ= 3.4420 XYY= 2.8097 XXY= -3.9330 XXZ= -4.2755 XZZ= 0.6809 YZZ= 0.1855 YYZ= -1.7659 XYZ= -0.9045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.5246 YYYY= -290.8427 ZZZZ= -108.3327 XXXY= -1.4343 XXXZ= -9.1561 YYYX= 0.8862 YYYZ= -2.7817 ZZZX= 0.0647 ZZZY= -1.6664 XXYY= -126.0226 XXZZ= -96.4247 YYZZ= -68.5604 XXYZ= 0.0131 YYXZ= 1.7347 ZZXY= 2.2231 N-N= 2.181260922151D+02 E-N=-9.778719808383D+02 KE= 2.318410633224D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.118 -1.330 122.436 7.684 -3.720 78.967 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 0.045970447 -0.024957106 0.005129552 2 1 -0.012923115 -0.004289504 0.005962256 3 6 0.054488735 -0.006367779 0.000898034 4 1 -0.001655326 0.013443412 0.005802696 5 6 -0.058495903 0.000931407 0.031991968 6 1 0.014396174 0.008540541 0.002606781 7 6 -0.042904347 0.018928654 0.034893250 8 1 -0.001758371 -0.017947470 0.001985691 9 6 0.045934432 -0.020922436 -0.074123774 10 1 -0.034897491 0.016165138 0.026726184 11 1 -0.019766438 -0.040486165 -0.026232107 12 6 -0.048328817 0.034452220 -0.005714477 13 1 0.016372144 0.015024188 -0.020771777 14 1 -0.002286258 0.024565150 0.010336413 15 1 0.021658674 -0.007099957 0.005339347 16 1 0.024195458 -0.009980292 -0.004830037 ------------------------------------------------------------------- Cartesian Forces: Max 0.074123774 RMS 0.026651947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053518991 RMS 0.016739414 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04769 -0.01623 -0.00076 0.00345 0.00990 Eigenvalues --- 0.01272 0.01452 0.01881 0.02253 0.02667 Eigenvalues --- 0.03132 0.03460 0.03866 0.04349 0.04410 Eigenvalues --- 0.04681 0.04892 0.05659 0.05858 0.06189 Eigenvalues --- 0.07295 0.07829 0.09449 0.10481 0.10793 Eigenvalues --- 0.11266 0.15783 0.17151 0.21308 0.26499 Eigenvalues --- 0.36232 0.38045 0.38905 0.39491 0.39612 Eigenvalues --- 0.39662 0.39719 0.39765 0.39775 0.39833 Eigenvalues --- 0.40461 0.57834 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D43 1 0.66396 0.63195 -0.13230 -0.11565 -0.10874 D16 D7 R3 D13 A20 1 -0.10626 0.09163 -0.09152 -0.08830 -0.08307 RFO step: Lambda0=2.520715388D-02 Lambda=-1.04738132D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.04473253 RMS(Int)= 0.00149861 Iteration 2 RMS(Cart)= 0.00135391 RMS(Int)= 0.00077001 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00077001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01177 0.00000 0.00753 0.00753 2.02954 R2 2.55169 0.02186 0.00000 0.01894 0.01927 2.57096 R3 2.83322 -0.02831 0.00000 -0.05584 -0.05504 2.77819 R4 2.02201 0.01359 0.00000 0.00791 0.00791 2.02992 R5 2.96564 -0.04544 0.00000 -0.08043 -0.08090 2.88473 R6 2.02201 0.01349 0.00000 0.00779 0.00779 2.02979 R7 4.33942 -0.04559 0.00000 -0.06609 -0.06658 4.27283 R8 2.02201 0.01224 0.00000 0.00807 0.00807 2.03008 R9 2.02201 0.01511 0.00000 0.00718 0.00718 2.02918 R10 4.34817 -0.05352 0.00000 0.20313 0.20325 4.55142 R11 2.02201 0.01123 0.00000 0.00681 0.00681 2.02881 R12 2.02201 0.01626 0.00000 0.00948 0.00948 2.03149 R13 2.02201 0.02520 0.00000 0.01301 0.01301 2.03502 R14 2.81106 0.02613 0.00000 -0.03285 -0.03290 2.77816 R15 2.02201 0.01319 0.00000 0.00650 0.00650 2.02851 R16 2.02201 0.01767 0.00000 0.00870 0.00870 2.03070 A1 2.15974 -0.00800 0.00000 -0.01578 -0.01635 2.14339 A2 2.15944 -0.01312 0.00000 -0.01423 -0.01482 2.14462 A3 1.96384 0.02104 0.00000 0.02989 0.03103 1.99487 A4 2.10726 -0.00278 0.00000 -0.01254 -0.01250 2.09476 A5 2.06866 0.01680 0.00000 0.02260 0.02239 2.09105 A6 2.10703 -0.01392 0.00000 -0.00971 -0.00967 2.09736 A7 1.89038 0.00881 0.00000 0.01308 0.01320 1.90358 A8 1.98911 -0.02235 0.00000 -0.00303 -0.00265 1.98646 A9 1.77171 0.02495 0.00000 0.04307 0.04262 1.81434 A10 1.91095 0.00629 0.00000 -0.00978 -0.00994 1.90101 A11 2.01556 -0.00292 0.00000 0.00070 -0.00037 2.01520 A12 1.88575 -0.01523 0.00000 -0.04080 -0.04105 1.84470 A13 1.94946 0.01755 0.00000 0.02994 0.02915 1.97861 A14 1.85332 -0.02206 0.00000 -0.04323 -0.04328 1.81004 A15 1.92021 0.00998 0.00000 0.03463 0.03270 1.95290 A16 1.94061 0.00083 0.00000 0.00844 0.00881 1.94943 A17 1.96016 -0.00079 0.00000 0.01734 0.01617 1.97633 A18 1.83377 -0.00818 0.00000 -0.05506 -0.05448 1.77929 A19 2.22317 -0.01557 0.00000 0.04435 0.04272 2.26589 A20 1.55011 -0.01748 0.00000 -0.03626 -0.03507 1.51504 A21 1.83819 0.01047 0.00000 -0.02257 -0.02337 1.81482 A22 1.58570 0.00032 0.00000 0.03386 0.03471 1.62040 A23 2.21354 0.00843 0.00000 -0.00983 -0.01170 2.20184 A24 1.44673 0.04387 0.00000 0.08379 0.08403 1.53076 A25 1.72237 0.01313 0.00000 0.04545 0.04593 1.76829 A26 1.94174 -0.01027 0.00000 -0.04402 -0.04553 1.89621 A27 1.98496 -0.01848 0.00000 -0.04482 -0.04491 1.94004 A28 1.88291 0.00902 0.00000 0.01161 0.01271 1.89562 A29 2.04399 0.00010 0.00000 0.00811 0.00835 2.05234 A30 1.88304 0.00670 0.00000 0.02206 0.02037 1.90341 D1 0.13655 0.00131 0.00000 -0.01176 -0.01157 0.12498 D2 -2.98204 -0.00370 0.00000 -0.02881 -0.02836 -3.01040 D3 -2.98618 0.00587 0.00000 -0.00464 -0.00435 -2.99054 D4 0.17841 0.00086 0.00000 -0.02169 -0.02114 0.15727 D5 -0.04309 -0.00336 0.00000 -0.01109 -0.01166 -0.05475 D6 -2.16139 -0.00041 0.00000 -0.01106 -0.01084 -2.17223 D7 2.14617 0.01589 0.00000 0.05922 0.06018 2.20636 D8 3.07965 -0.00785 0.00000 -0.01823 -0.01891 3.06075 D9 0.96135 -0.00491 0.00000 -0.01820 -0.01809 0.94326 D10 -1.01427 0.01139 0.00000 0.05208 0.05294 -0.96133 D11 3.07602 0.01117 0.00000 0.00131 0.00136 3.07738 D12 -1.07577 0.01073 0.00000 -0.00368 -0.00353 -1.07929 D13 0.94674 -0.00233 0.00000 -0.02763 -0.02803 0.91871 D14 -0.04258 0.00601 0.00000 -0.01569 -0.01542 -0.05800 D15 2.08882 0.00557 0.00000 -0.02068 -0.02031 2.06852 D16 -2.17185 -0.00749 0.00000 -0.04463 -0.04481 -2.21666 D17 0.42244 0.00026 0.00000 -0.00556 -0.00614 0.41629 D18 2.39681 0.01339 0.00000 0.01505 0.01385 2.41066 D19 -1.75576 0.00081 0.00000 -0.02239 -0.02227 -1.77803 D20 2.54248 0.00093 0.00000 0.00205 0.00176 2.54423 D21 -1.76633 0.01406 0.00000 0.02266 0.02175 -1.74458 D22 0.36429 0.00148 0.00000 -0.01479 -0.01438 0.34991 D23 -1.53226 -0.00891 0.00000 -0.03141 -0.03137 -1.56363 D24 0.44212 0.00422 0.00000 -0.01081 -0.01138 0.43074 D25 2.57274 -0.00836 0.00000 -0.04825 -0.04750 2.52523 D26 1.81551 0.00313 0.00000 -0.03683 -0.03893 1.77658 D27 -2.89393 -0.00953 0.00000 -0.02273 -0.02375 -2.91768 D28 -1.45755 0.03054 0.00000 0.05547 0.05542 -1.40212 D29 -0.30846 -0.00475 0.00000 -0.05079 -0.05191 -0.36037 D30 1.26529 -0.01740 0.00000 -0.03669 -0.03673 1.22855 D31 2.70167 0.02267 0.00000 0.04150 0.04244 2.74411 D32 -2.43312 0.00084 0.00000 -0.04217 -0.04274 -2.47585 D33 -0.85937 -0.01182 0.00000 -0.02807 -0.02756 -0.88693 D34 0.57701 0.02825 0.00000 0.05012 0.05162 0.62863 D35 0.50214 0.00190 0.00000 -0.01135 -0.01149 0.49066 D36 -1.51824 0.00460 0.00000 0.01366 0.01409 -1.50415 D37 2.63809 -0.01158 0.00000 -0.03051 -0.02995 2.60814 D38 -2.76995 0.02672 0.00000 0.08568 0.08372 -2.68623 D39 1.49285 0.02942 0.00000 0.11069 0.10930 1.60215 D40 -0.63401 0.01324 0.00000 0.06652 0.06526 -0.56875 D41 2.01714 -0.00551 0.00000 -0.02255 -0.02318 1.99396 D42 -0.00325 -0.00281 0.00000 0.00246 0.00240 -0.00085 D43 -2.13010 -0.01900 0.00000 -0.04171 -0.04164 -2.17174 Item Value Threshold Converged? Maximum Force 0.053519 0.000450 NO RMS Force 0.016739 0.000300 NO Maximum Displacement 0.139980 0.001800 NO RMS Displacement 0.045048 0.001200 NO Predicted change in Energy=-2.464344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.962893 0.782855 -0.365912 2 1 0 -5.026011 0.808509 -0.516131 3 6 0 -3.247265 1.871687 0.025576 4 1 0 -3.754884 2.774989 0.308850 5 6 0 -1.722315 1.807745 0.052962 6 1 0 -1.335451 2.772669 0.323139 7 6 0 -3.162678 -0.439188 -0.532096 8 1 0 -3.752337 -1.306101 -0.764059 9 6 0 -2.030584 -0.671854 1.580993 10 1 0 -2.247547 -1.320190 2.410603 11 1 0 -1.409723 -1.407938 1.098920 12 6 0 -0.898857 0.261291 1.482265 13 1 0 -0.079236 -0.243307 1.007000 14 1 0 -0.550367 0.718785 2.390022 15 1 0 -2.342265 -0.291559 -1.208668 16 1 0 -1.459765 1.463670 -0.930268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073984 0.000000 3 C 1.360493 2.141899 0.000000 4 H 2.113568 2.482619 1.074187 0.000000 5 C 2.499209 3.498106 1.526535 2.265475 0.000000 6 H 3.367135 4.264097 2.134325 2.419476 1.074121 7 C 1.470154 2.242546 2.378717 3.374735 2.732334 8 H 2.136959 2.480985 3.313149 4.219767 3.805858 9 C 3.104905 3.944867 3.220129 4.058606 2.928877 10 H 3.882557 4.562564 4.108025 4.843545 3.952002 11 H 3.669331 4.538564 3.909548 4.860131 3.395933 12 C 3.616090 4.618055 3.198490 3.981517 2.261087 13 H 4.245078 5.281744 3.933547 4.807068 2.795838 14 H 4.386868 5.337149 3.767366 4.339145 2.832162 15 H 2.119207 2.981987 2.649908 3.701631 2.526485 16 H 2.654743 3.649501 2.067673 2.919340 1.074273 6 7 8 9 10 6 H 0.000000 7 C 3.792916 0.000000 8 H 4.864124 1.073798 0.000000 9 C 3.732311 2.408508 2.977578 0.000000 10 H 4.684114 3.205168 3.513271 1.075019 0.000000 11 H 4.252626 2.582932 2.994813 1.076886 1.558898 12 C 2.800216 3.110178 3.955381 1.470140 2.276370 13 H 3.337941 3.451782 4.214007 2.078672 2.798455 14 H 3.017748 4.087033 4.929605 2.186195 2.652973 15 H 3.570658 1.073602 1.793119 2.832662 3.763798 16 H 1.816580 2.584439 3.599325 3.345554 4.419491 11 12 13 14 15 11 H 0.000000 12 C 1.787250 0.000000 13 H 1.770596 1.073440 0.000000 14 H 2.632183 1.074601 1.749381 0.000000 15 H 2.727801 3.103255 3.167461 4.145149 0.000000 16 H 3.516567 2.753298 2.927906 3.522241 1.984223 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 1.610001 -0.522545 -0.271067 2 1 0 2.464976 -0.978371 -0.734405 3 6 0 1.304294 0.794509 -0.422242 4 1 0 1.859794 1.399104 -1.114890 5 6 0 0.176038 1.410961 0.400763 6 1 0 0.125867 2.463837 0.194195 7 6 0 0.651951 -1.275377 0.551573 8 1 0 0.863371 -2.327206 0.596306 9 6 0 -1.470390 -0.837779 -0.499659 10 1 0 -2.052631 -1.455878 -1.158914 11 1 0 -1.925339 -1.256664 0.381954 12 6 0 -1.850587 0.489097 0.006465 13 1 0 -2.359520 0.365434 0.943464 14 1 0 -2.443365 1.115295 -0.634830 15 1 0 0.517195 -0.828942 1.518608 16 1 0 0.421816 1.150199 1.413511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6749377 2.8830151 2.0917041 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1014940199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.008169 -0.006904 -0.012960 Ang= -1.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.415025221 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0110 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 0.037669895 -0.020550095 0.002052687 2 1 -0.010377486 -0.003767043 0.007449810 3 6 0.044866539 -0.003291098 -0.001165253 4 1 -0.001501834 0.009692307 0.006219028 5 6 -0.050762456 0.000906894 0.025538269 6 1 0.013170867 0.005732727 0.001965652 7 6 -0.038089301 0.018963306 0.024513293 8 1 -0.000852922 -0.014232617 0.001837364 9 6 0.053762698 -0.028086418 -0.061932600 10 1 -0.033292180 0.019733263 0.022873950 11 1 -0.020280346 -0.031000769 -0.021888028 12 6 -0.043592945 0.026725362 -0.002372409 13 1 0.011707244 0.014534277 -0.018378398 14 1 -0.003631150 0.021583038 0.006422869 15 1 0.019364477 -0.007268824 0.008033360 16 1 0.021838898 -0.009674310 -0.001169595 ------------------------------------------------------------------- Cartesian Forces: Max 0.061932600 RMS 0.023504946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042879080 RMS 0.014091382 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04932 -0.01500 -0.00062 0.00392 0.00993 Eigenvalues --- 0.01269 0.01452 0.01888 0.02251 0.02666 Eigenvalues --- 0.03146 0.03465 0.03861 0.04345 0.04406 Eigenvalues --- 0.04684 0.04897 0.05650 0.05839 0.06179 Eigenvalues --- 0.07259 0.07826 0.09449 0.10475 0.10783 Eigenvalues --- 0.11257 0.15841 0.17129 0.21307 0.26489 Eigenvalues --- 0.36233 0.38034 0.38904 0.39491 0.39611 Eigenvalues --- 0.39661 0.39718 0.39765 0.39775 0.39827 Eigenvalues --- 0.40456 0.57809 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D16 1 -0.67251 -0.61897 0.12563 0.11724 0.10873 D43 D7 R3 D13 D10 1 0.10855 -0.09728 0.09114 0.09104 -0.08880 RFO step: Lambda0=1.669871146D-02 Lambda=-8.84191160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04636680 RMS(Int)= 0.00152200 Iteration 2 RMS(Cart)= 0.00133023 RMS(Int)= 0.00080357 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00080357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 0.00914 0.00000 0.00645 0.00645 2.03599 R2 2.57096 0.01745 0.00000 0.01747 0.01773 2.58869 R3 2.77819 -0.02220 0.00000 -0.04761 -0.04684 2.73135 R4 2.02992 0.01050 0.00000 0.00651 0.00651 2.03643 R5 2.88473 -0.03761 0.00000 -0.06506 -0.06556 2.81917 R6 2.02979 0.01039 0.00000 0.00652 0.00652 2.03631 R7 4.27283 -0.04034 0.00000 -0.09967 -0.10010 4.17273 R8 2.03008 0.00951 0.00000 0.00668 0.00668 2.03676 R9 2.02918 0.01156 0.00000 0.00573 0.00573 2.03491 R10 4.55142 -0.04288 0.00000 0.19829 0.19839 4.74981 R11 2.02881 0.00874 0.00000 0.00545 0.00545 2.03427 R12 2.03149 0.01247 0.00000 0.00770 0.00770 2.03920 R13 2.03502 0.01930 0.00000 0.00983 0.00983 2.04485 R14 2.77816 0.01768 0.00000 -0.03211 -0.03211 2.74605 R15 2.02851 0.01024 0.00000 0.00567 0.00567 2.03418 R16 2.03070 0.01344 0.00000 0.00688 0.00688 2.03758 A1 2.14339 -0.00710 0.00000 -0.01591 -0.01643 2.12696 A2 2.14462 -0.01088 0.00000 -0.01356 -0.01410 2.13052 A3 1.99487 0.01789 0.00000 0.02928 0.03031 2.02517 A4 2.09476 -0.00250 0.00000 -0.01083 -0.01075 2.08401 A5 2.09105 0.01325 0.00000 0.01879 0.01849 2.10954 A6 2.09736 -0.01072 0.00000 -0.00787 -0.00778 2.08958 A7 1.90358 0.00787 0.00000 0.01273 0.01284 1.91642 A8 1.98646 -0.01784 0.00000 0.00224 0.00266 1.98912 A9 1.81434 0.02160 0.00000 0.04044 0.04005 1.85438 A10 1.90101 0.00437 0.00000 -0.01281 -0.01296 1.88805 A11 2.01520 -0.00274 0.00000 -0.00114 -0.00223 2.01297 A12 1.84470 -0.01443 0.00000 -0.04072 -0.04107 1.80363 A13 1.97861 0.01409 0.00000 0.02676 0.02593 2.00454 A14 1.81004 -0.01746 0.00000 -0.04179 -0.04186 1.76818 A15 1.95290 0.00800 0.00000 0.03129 0.02938 1.98228 A16 1.94943 0.00045 0.00000 0.01065 0.01106 1.96049 A17 1.97633 -0.00066 0.00000 0.01550 0.01443 1.99076 A18 1.77929 -0.00844 0.00000 -0.05620 -0.05560 1.72369 A19 2.26589 -0.01260 0.00000 0.04388 0.04189 2.30778 A20 1.51504 -0.01443 0.00000 -0.03222 -0.03076 1.48429 A21 1.81482 0.00806 0.00000 -0.02897 -0.02977 1.78505 A22 1.62040 0.00202 0.00000 0.03697 0.03725 1.65766 A23 2.20184 0.00541 0.00000 -0.01160 -0.01314 2.18871 A24 1.53076 0.03737 0.00000 0.07987 0.07990 1.61066 A25 1.76829 0.01191 0.00000 0.05120 0.05179 1.82009 A26 1.89621 -0.01076 0.00000 -0.04966 -0.05128 1.84493 A27 1.94004 -0.01645 0.00000 -0.04562 -0.04580 1.89424 A28 1.89562 0.00825 0.00000 0.01274 0.01392 1.90955 A29 2.05234 0.00079 0.00000 0.00769 0.00795 2.06029 A30 1.90341 0.00533 0.00000 0.01900 0.01710 1.92052 D1 0.12498 0.00100 0.00000 -0.01294 -0.01276 0.11222 D2 -3.01040 -0.00382 0.00000 -0.03074 -0.03036 -3.04076 D3 -2.99054 0.00500 0.00000 -0.00495 -0.00461 -2.99514 D4 0.15727 0.00019 0.00000 -0.02275 -0.02221 0.13506 D5 -0.05475 -0.00284 0.00000 -0.01067 -0.01116 -0.06591 D6 -2.17223 0.00031 0.00000 -0.01100 -0.01084 -2.18308 D7 2.20636 0.01573 0.00000 0.06243 0.06332 2.26967 D8 3.06075 -0.00679 0.00000 -0.01871 -0.01937 3.04138 D9 0.94326 -0.00363 0.00000 -0.01903 -0.01905 0.92421 D10 -0.96133 0.01179 0.00000 0.05440 0.05511 -0.90622 D11 3.07738 0.00989 0.00000 0.00272 0.00278 3.08016 D12 -1.07929 0.00914 0.00000 -0.00289 -0.00266 -1.08195 D13 0.91871 -0.00358 0.00000 -0.02616 -0.02644 0.89228 D14 -0.05800 0.00503 0.00000 -0.01509 -0.01486 -0.07286 D15 2.06852 0.00429 0.00000 -0.02071 -0.02030 2.04821 D16 -2.21666 -0.00843 0.00000 -0.04397 -0.04408 -2.26074 D17 0.41629 0.00045 0.00000 -0.00741 -0.00791 0.40839 D18 2.41066 0.01117 0.00000 0.01195 0.01059 2.42125 D19 -1.77803 0.00075 0.00000 -0.02442 -0.02420 -1.80223 D20 2.54423 0.00167 0.00000 0.00110 0.00087 2.54510 D21 -1.74458 0.01239 0.00000 0.02046 0.01936 -1.72522 D22 0.34991 0.00197 0.00000 -0.01591 -0.01543 0.33448 D23 -1.56363 -0.00792 0.00000 -0.03255 -0.03236 -1.59598 D24 0.43074 0.00279 0.00000 -0.01318 -0.01386 0.41688 D25 2.52523 -0.00762 0.00000 -0.04956 -0.04865 2.47658 D26 1.77658 0.00065 0.00000 -0.04210 -0.04436 1.73222 D27 -2.91768 -0.00823 0.00000 -0.02256 -0.02359 -2.94128 D28 -1.40212 0.02617 0.00000 0.05382 0.05371 -1.34842 D29 -0.36037 -0.00562 0.00000 -0.05394 -0.05515 -0.41552 D30 1.22855 -0.01450 0.00000 -0.03440 -0.03439 1.19416 D31 2.74411 0.01989 0.00000 0.04198 0.04291 2.78703 D32 -2.47585 -0.00005 0.00000 -0.04412 -0.04479 -2.52064 D33 -0.88693 -0.00893 0.00000 -0.02458 -0.02402 -0.91096 D34 0.62863 0.02546 0.00000 0.05180 0.05328 0.68191 D35 0.49066 -0.00014 0.00000 -0.01050 -0.01043 0.48023 D36 -1.50415 0.00336 0.00000 0.01678 0.01742 -1.48673 D37 2.60814 -0.01164 0.00000 -0.02601 -0.02514 2.58300 D38 -2.68623 0.02361 0.00000 0.08232 0.08024 -2.60599 D39 1.60215 0.02711 0.00000 0.10961 0.10809 1.71023 D40 -0.56875 0.01212 0.00000 0.06682 0.06553 -0.50322 D41 1.99396 -0.00607 0.00000 -0.02195 -0.02284 1.97112 D42 -0.00085 -0.00257 0.00000 0.00533 0.00501 0.00416 D43 -2.17174 -0.01756 0.00000 -0.03746 -0.03755 -2.20929 Item Value Threshold Converged? Maximum Force 0.042879 0.000450 NO RMS Force 0.014091 0.000300 NO Maximum Displacement 0.130540 0.001800 NO RMS Displacement 0.046532 0.001200 NO Predicted change in Energy=-2.282852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.946768 0.772180 -0.380062 2 1 0 -5.015496 0.822444 -0.506877 3 6 0 -3.215874 1.854433 0.033560 4 1 0 -3.727032 2.752533 0.339218 5 6 0 -1.725754 1.799391 0.079388 6 1 0 -1.333695 2.760317 0.369336 7 6 0 -3.205336 -0.450120 -0.593029 8 1 0 -3.809200 -1.311457 -0.823261 9 6 0 -2.002876 -0.685967 1.601531 10 1 0 -2.206017 -1.279289 2.479682 11 1 0 -1.431465 -1.455096 1.098698 12 6 0 -0.926553 0.281385 1.469607 13 1 0 -0.096645 -0.174484 0.957591 14 1 0 -0.581617 0.780699 2.360847 15 1 0 -2.350601 -0.328748 -1.236088 16 1 0 -1.407247 1.443838 -0.886947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.369875 2.143761 0.000000 4 H 2.118359 2.470072 1.077633 0.000000 5 C 2.489811 3.481455 1.491840 2.231838 0.000000 6 H 3.367853 4.251913 2.115650 2.393539 1.077571 7 C 1.445370 2.214389 2.388240 3.376127 2.775178 8 H 2.134688 2.471595 3.333022 4.227779 3.851350 9 C 3.135541 3.974489 3.222348 4.048386 2.927579 10 H 3.926433 4.607601 4.101650 4.811513 3.933235 11 H 3.670727 4.539861 3.907891 4.852894 3.423052 12 C 3.575451 4.573695 3.126931 3.902183 2.208115 13 H 4.184368 5.228157 3.834049 4.704203 2.705813 14 H 4.340149 5.280612 3.675388 4.227144 2.748061 15 H 2.119568 2.993101 2.669640 3.724304 2.578738 16 H 2.675298 3.681038 2.070520 2.932160 1.077807 6 7 8 9 10 6 H 0.000000 7 C 3.838763 0.000000 8 H 4.912205 1.076828 0.000000 9 C 3.720616 2.513490 3.087663 0.000000 10 H 4.640359 3.335823 3.671603 1.079096 0.000000 11 H 4.279163 2.649253 3.060750 1.082086 1.593096 12 C 2.742529 3.159497 4.012984 1.453149 2.256764 13 H 3.238734 3.484876 4.271675 2.076051 2.826094 14 H 2.906996 4.138140 4.993291 2.178909 2.626090 15 H 3.626818 1.076488 1.806558 2.881076 3.838148 16 H 1.821201 2.628039 3.655829 3.329169 4.403141 11 12 13 14 15 11 H 0.000000 12 C 1.846043 0.000000 13 H 1.855161 1.076441 0.000000 14 H 2.704448 1.078242 1.765418 0.000000 15 H 2.750400 3.117846 3.149023 4.159101 0.000000 16 H 3.513857 2.671275 2.781900 3.416078 2.038107 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 1.614657 -0.464137 -0.284269 2 1 0 2.476473 -0.861066 -0.794671 3 6 0 1.237788 0.846542 -0.413297 4 1 0 1.750935 1.477482 -1.120324 5 6 0 0.119211 1.405007 0.400638 6 1 0 0.015087 2.459229 0.203320 7 6 0 0.763133 -1.290794 0.540740 8 1 0 1.020403 -2.336383 0.551465 9 6 0 -1.486923 -0.871678 -0.498114 10 1 0 -2.076724 -1.436759 -1.203284 11 1 0 -1.879714 -1.373660 0.376324 12 6 0 -1.830859 0.438542 0.027885 13 1 0 -2.290141 0.326476 0.994956 14 1 0 -2.425095 1.092777 -0.589744 15 1 0 0.573551 -0.875416 1.515597 16 1 0 0.333182 1.146432 1.424857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282279 2.8983115 2.0915109 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3144473186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.007842 -0.006369 -0.016908 Ang= -2.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.437533957 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0109 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 0.029692065 -0.016585065 0.000027024 2 1 -0.008261746 -0.003450239 0.008484073 3 6 0.035095965 -0.000400613 -0.002784998 4 1 -0.001397616 0.006631336 0.006390941 5 6 -0.041873621 0.001382980 0.019344435 6 1 0.011997614 0.003517530 0.001498398 7 6 -0.032730492 0.017975175 0.015606218 8 1 -0.000253479 -0.011098958 0.001362505 9 6 0.056682996 -0.032608030 -0.049940011 10 1 -0.031389649 0.021715703 0.018959286 11 1 -0.019739171 -0.022989422 -0.018099862 12 6 -0.037264401 0.020680350 -0.000130547 13 1 0.007959297 0.013600887 -0.015993437 14 1 -0.004552045 0.018287821 0.003714488 15 1 0.017030871 -0.007485502 0.010012193 16 1 0.019003412 -0.009173955 0.001549294 ------------------------------------------------------------------- Cartesian Forces: Max 0.056682996 RMS 0.020464476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034443433 RMS 0.011716486 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05039 -0.01208 -0.00051 0.00508 0.00996 Eigenvalues --- 0.01264 0.01459 0.01900 0.02247 0.02663 Eigenvalues --- 0.03152 0.03493 0.03847 0.04346 0.04397 Eigenvalues --- 0.04684 0.04889 0.05594 0.05810 0.06172 Eigenvalues --- 0.07203 0.07815 0.09438 0.10432 0.10766 Eigenvalues --- 0.11228 0.15938 0.17111 0.21348 0.26478 Eigenvalues --- 0.36218 0.38022 0.38901 0.39491 0.39611 Eigenvalues --- 0.39661 0.39716 0.39764 0.39774 0.39823 Eigenvalues --- 0.40443 0.57814 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D16 1 0.67290 0.61559 -0.11836 -0.11719 -0.11011 D43 D7 D10 D13 R3 1 -0.10843 0.10285 0.09468 -0.09278 -0.08929 RFO step: Lambda0=1.029267493D-02 Lambda=-7.27580450D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04415303 RMS(Int)= 0.00171963 Iteration 2 RMS(Cart)= 0.00158357 RMS(Int)= 0.00081699 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00081699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03599 0.00704 0.00000 0.00586 0.00586 2.04184 R2 2.58869 0.01409 0.00000 0.01911 0.01945 2.60814 R3 2.73135 -0.01642 0.00000 -0.03571 -0.03532 2.69604 R4 2.03643 0.00800 0.00000 0.00680 0.00680 2.04323 R5 2.81917 -0.02923 0.00000 -0.09673 -0.09682 2.72235 R6 2.03631 0.00791 0.00000 0.00509 0.00509 2.04140 R7 4.17273 -0.03444 0.00000 0.18644 0.18646 4.35920 R8 2.03676 0.00725 0.00000 0.00591 0.00591 2.04267 R9 2.03491 0.00873 0.00000 0.00634 0.00634 2.04125 R10 4.74981 -0.03350 0.00000 -0.09235 -0.09268 4.65713 R11 2.03427 0.00670 0.00000 0.00505 0.00505 2.03932 R12 2.03920 0.00940 0.00000 0.00624 0.00624 2.04543 R13 2.04485 0.01433 0.00000 0.01019 0.01019 2.05504 R14 2.74605 0.01239 0.00000 -0.04255 -0.04266 2.70339 R15 2.03418 0.00798 0.00000 0.00567 0.00567 2.03985 R16 2.03758 0.01008 0.00000 0.00526 0.00526 2.04284 A1 2.12696 -0.00618 0.00000 -0.01477 -0.01521 2.11176 A2 2.13052 -0.00884 0.00000 -0.01678 -0.01719 2.11333 A3 2.02517 0.01492 0.00000 0.03090 0.03157 2.05674 A4 2.08401 -0.00210 0.00000 -0.01283 -0.01295 2.07106 A5 2.10954 0.01002 0.00000 0.01360 0.01354 2.12308 A6 2.08958 -0.00796 0.00000 -0.00104 -0.00122 2.08836 A7 1.91642 0.00699 0.00000 0.03384 0.03324 1.94966 A8 1.98912 -0.01401 0.00000 -0.04301 -0.04259 1.94652 A9 1.85438 0.01843 0.00000 0.06286 0.05999 1.91437 A10 1.88805 0.00276 0.00000 0.00267 0.00274 1.89079 A11 2.01297 -0.00263 0.00000 0.00865 0.00615 2.01911 A12 1.80363 -0.01337 0.00000 -0.07232 -0.07110 1.73253 A13 2.00454 0.01089 0.00000 0.00821 0.00769 2.01224 A14 1.76818 -0.01353 0.00000 0.00284 0.00402 1.77221 A15 1.98228 0.00651 0.00000 0.03291 0.03239 2.01468 A16 1.96049 0.00026 0.00000 -0.01500 -0.01544 1.94504 A17 1.99076 -0.00060 0.00000 0.00815 0.00695 1.99771 A18 1.72369 -0.00849 0.00000 -0.04908 -0.04931 1.67438 A19 2.30778 -0.01056 0.00000 -0.00413 -0.00663 2.30115 A20 1.48429 -0.01169 0.00000 -0.01524 -0.01618 1.46810 A21 1.78505 0.00594 0.00000 0.02512 0.02311 1.80815 A22 1.65766 0.00322 0.00000 0.04527 0.04624 1.70390 A23 2.18871 0.00334 0.00000 -0.02750 -0.02938 2.15933 A24 1.61066 0.03118 0.00000 0.07653 0.07693 1.68759 A25 1.82009 0.01071 0.00000 -0.00287 -0.00237 1.81772 A26 1.84493 -0.01082 0.00000 -0.04717 -0.04733 1.79760 A27 1.89424 -0.01434 0.00000 -0.03152 -0.03140 1.86284 A28 1.90955 0.00746 0.00000 0.02558 0.02523 1.93478 A29 2.06029 0.00116 0.00000 0.02176 0.02081 2.08110 A30 1.92052 0.00394 0.00000 0.02262 0.02078 1.94130 D1 0.11222 0.00080 0.00000 0.01225 0.01183 0.12405 D2 -3.04076 -0.00386 0.00000 -0.01652 -0.01661 -3.05737 D3 -2.99514 0.00441 0.00000 0.03374 0.03291 -2.96223 D4 0.13506 -0.00024 0.00000 0.00497 0.00447 0.13953 D5 -0.06591 -0.00213 0.00000 0.02711 0.02683 -0.03908 D6 -2.18308 0.00091 0.00000 0.03924 0.03900 -2.14408 D7 2.26967 0.01529 0.00000 0.08303 0.08302 2.35270 D8 3.04138 -0.00569 0.00000 0.00562 0.00577 3.04716 D9 0.92421 -0.00265 0.00000 0.01775 0.01794 0.94216 D10 -0.90622 0.01173 0.00000 0.06154 0.06197 -0.84425 D11 3.08016 0.00880 0.00000 0.04654 0.04717 3.12733 D12 -1.08195 0.00783 0.00000 0.04523 0.04490 -1.03705 D13 0.89228 -0.00420 0.00000 -0.02556 -0.02754 0.86474 D14 -0.07286 0.00417 0.00000 0.01760 0.01838 -0.05448 D15 2.04821 0.00319 0.00000 0.01630 0.01612 2.06433 D16 -2.26074 -0.00883 0.00000 -0.05450 -0.05633 -2.31707 D17 0.40839 0.00061 0.00000 -0.01591 -0.01586 0.39252 D18 2.42125 0.00910 0.00000 -0.00811 -0.00794 2.41331 D19 -1.80223 0.00085 0.00000 -0.02236 -0.02176 -1.82400 D20 2.54510 0.00221 0.00000 0.00062 0.00008 2.54518 D21 -1.72522 0.01069 0.00000 0.00843 0.00801 -1.71722 D22 0.33448 0.00244 0.00000 -0.00582 -0.00582 0.32866 D23 -1.59598 -0.00675 0.00000 -0.02726 -0.02819 -1.62417 D24 0.41688 0.00174 0.00000 -0.01946 -0.02026 0.39661 D25 2.47658 -0.00651 0.00000 -0.03371 -0.03409 2.44249 D26 1.73222 -0.00143 0.00000 -0.10337 -0.10375 1.62847 D27 -2.94128 -0.00712 0.00000 -0.05576 -0.05573 -2.99701 D28 -1.34842 0.02188 0.00000 0.01746 0.01794 -1.33047 D29 -0.41552 -0.00618 0.00000 -0.10735 -0.10759 -0.52311 D30 1.19416 -0.01186 0.00000 -0.05974 -0.05956 1.13460 D31 2.78703 0.01714 0.00000 0.01349 0.01411 2.80114 D32 -2.52064 -0.00076 0.00000 -0.08257 -0.08315 -2.60379 D33 -0.91096 -0.00645 0.00000 -0.03497 -0.03513 -0.94608 D34 0.68191 0.02255 0.00000 0.03826 0.03855 0.72045 D35 0.48023 -0.00136 0.00000 0.00449 0.00444 0.48467 D36 -1.48673 0.00260 0.00000 0.04892 0.04924 -1.43750 D37 2.58300 -0.01087 0.00000 -0.02500 -0.02533 2.55768 D38 -2.60599 0.02048 0.00000 0.11336 0.11248 -2.49351 D39 1.71023 0.02444 0.00000 0.15778 0.15727 1.86751 D40 -0.50322 0.01097 0.00000 0.08386 0.08271 -0.42051 D41 1.97112 -0.00648 0.00000 0.00592 0.00646 1.97758 D42 0.00416 -0.00252 0.00000 0.05035 0.05125 0.05541 D43 -2.20929 -0.01599 0.00000 -0.02358 -0.02331 -2.23260 Item Value Threshold Converged? Maximum Force 0.034443 0.000450 NO RMS Force 0.011716 0.000300 NO Maximum Displacement 0.132819 0.001800 NO RMS Displacement 0.044450 0.001200 NO Predicted change in Energy=-2.318800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.909624 0.757739 -0.367343 2 1 0 -4.985635 0.793437 -0.459001 3 6 0 -3.192091 1.870887 0.021135 4 1 0 -3.732779 2.749245 0.345481 5 6 0 -1.751763 1.869676 0.049425 6 1 0 -1.357498 2.825168 0.363359 7 6 0 -3.192452 -0.457719 -0.576496 8 1 0 -3.802934 -1.322887 -0.790009 9 6 0 -2.001266 -0.702412 1.567027 10 1 0 -2.253742 -1.231013 2.477203 11 1 0 -1.491392 -1.519612 1.062226 12 6 0 -0.934374 0.245582 1.469096 13 1 0 -0.104394 -0.165841 0.914968 14 1 0 -0.595948 0.753686 2.361235 15 1 0 -2.306799 -0.374003 -1.187399 16 1 0 -1.369485 1.490127 -0.887712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080498 0.000000 3 C 1.380169 2.146679 0.000000 4 H 2.122614 2.458053 1.081230 0.000000 5 C 2.463019 3.445970 1.440606 2.187628 0.000000 6 H 3.364749 4.238819 2.096068 2.376561 1.080262 7 C 1.426680 2.189680 2.404073 3.380328 2.807869 8 H 2.125802 2.446870 3.351310 4.228064 3.886439 9 C 3.084745 3.904972 3.229506 4.050216 2.996832 10 H 3.845584 4.492541 4.066269 4.751236 3.969932 11 H 3.616329 4.458033 3.933412 4.874493 3.546947 12 C 3.533684 4.520001 3.136158 3.919427 2.306788 13 H 4.120327 5.160863 3.805400 4.689053 2.757956 14 H 4.292505 5.217725 3.669354 4.229094 2.815282 15 H 2.126588 3.011584 2.698856 3.760029 2.621429 16 H 2.694342 3.707520 2.071925 2.948102 1.080935 6 7 8 9 10 6 H 0.000000 7 C 3.876562 0.000000 8 H 4.951442 1.080181 0.000000 9 C 3.782469 2.464445 3.030943 0.000000 10 H 4.660922 3.286980 3.617059 1.082397 0.000000 11 H 4.402665 2.589717 2.968619 1.087480 1.632981 12 C 2.838301 3.126979 3.973951 1.430574 2.222013 13 H 3.289480 3.441767 4.233781 2.076346 2.862667 14 H 2.976996 4.103608 4.952500 2.173915 2.588582 15 H 3.679771 1.079163 1.815687 2.790710 3.763853 16 H 1.829661 2.685920 3.720788 3.351435 4.416918 11 12 13 14 15 11 H 0.000000 12 C 1.895184 0.000000 13 H 1.943745 1.079441 0.000000 14 H 2.767152 1.081025 1.782931 0.000000 15 H 2.652946 3.053588 3.051862 4.097743 0.000000 16 H 3.588266 2.700511 2.755420 3.419995 2.107925 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 1.547663 -0.549818 -0.273400 2 1 0 2.365840 -1.007179 -0.810876 3 6 0 1.279725 0.798203 -0.399564 4 1 0 1.829040 1.369543 -1.135011 5 6 0 0.259131 1.442758 0.386745 6 1 0 0.195015 2.499044 0.169686 7 6 0 0.668584 -1.331184 0.534130 8 1 0 0.861759 -2.393949 0.531429 9 6 0 -1.519535 -0.810657 -0.473180 10 1 0 -2.095778 -1.305931 -1.244044 11 1 0 -1.916286 -1.358728 0.378183 12 6 0 -1.813832 0.499511 0.020167 13 1 0 -2.237061 0.450571 1.011971 14 1 0 -2.362952 1.188560 -0.606165 15 1 0 0.444393 -0.920243 1.506476 16 1 0 0.385616 1.185436 1.428958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417605 2.9545484 2.0927259 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7252114743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.002362 0.000126 0.026984 Ang= 3.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.460463133 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021219574 -0.014999537 -0.002478875 2 1 -0.005932943 -0.003106730 0.009404258 3 6 0.020378851 0.002729441 -0.003876644 4 1 -0.001332252 0.003861211 0.006716390 5 6 -0.028309916 0.005854803 0.009119917 6 1 0.010923285 0.001483179 0.001437376 7 6 -0.028846616 0.016180840 0.009577764 8 1 0.000850879 -0.008493892 0.000989248 9 6 0.056727308 -0.035602260 -0.037706932 10 1 -0.030057425 0.022924060 0.012878693 11 1 -0.018388392 -0.014655569 -0.014636943 12 6 -0.026913062 0.010004439 0.004804838 13 1 0.004953191 0.013743466 -0.014010084 14 1 -0.005535415 0.015895877 0.001457994 15 1 0.014039934 -0.006413068 0.011396443 16 1 0.016222999 -0.009406261 0.004926558 ------------------------------------------------------------------- Cartesian Forces: Max 0.056727308 RMS 0.017183006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025966091 RMS 0.009409049 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05283 -0.01134 -0.00057 0.00687 0.01054 Eigenvalues --- 0.01247 0.01520 0.02011 0.02239 0.02661 Eigenvalues --- 0.03208 0.03433 0.03773 0.04238 0.04357 Eigenvalues --- 0.04706 0.04709 0.05441 0.05780 0.06162 Eigenvalues --- 0.07163 0.07812 0.09333 0.10357 0.10782 Eigenvalues --- 0.11209 0.16137 0.17133 0.21572 0.26437 Eigenvalues --- 0.36210 0.38000 0.38898 0.39491 0.39611 Eigenvalues --- 0.39660 0.39716 0.39762 0.39774 0.39816 Eigenvalues --- 0.40438 0.57829 Eigenvectors required to have negative eigenvalues: R10 R7 D16 R14 D43 1 0.64547 0.62960 -0.12161 -0.12119 -0.11302 D7 D13 D10 R5 R3 1 0.11040 -0.10322 0.09946 -0.09492 -0.09141 RFO step: Lambda0=3.484059984D-03 Lambda=-5.91630668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.05246815 RMS(Int)= 0.00227360 Iteration 2 RMS(Cart)= 0.00180380 RMS(Int)= 0.00112478 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00112477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04184 0.00501 0.00000 0.00495 0.00495 2.04679 R2 2.60814 0.01310 0.00000 0.01699 0.01711 2.62525 R3 2.69604 -0.01293 0.00000 -0.02835 -0.02879 2.66725 R4 2.04323 0.00582 0.00000 0.00556 0.00556 2.04878 R5 2.72235 -0.01432 0.00000 -0.03143 -0.03089 2.69146 R6 2.04140 0.00572 0.00000 0.00389 0.00389 2.04528 R7 4.35920 -0.02435 0.00000 0.14755 0.14790 4.50709 R8 2.04267 0.00477 0.00000 0.00290 0.00290 2.04557 R9 2.04125 0.00613 0.00000 0.00521 0.00521 2.04646 R10 4.65713 -0.02597 0.00000 -0.16598 -0.16629 4.49084 R11 2.03932 0.00457 0.00000 0.00374 0.00374 2.04307 R12 2.04543 0.00665 0.00000 0.00348 0.00348 2.04892 R13 2.05504 0.00919 0.00000 0.00743 0.00743 2.06247 R14 2.70339 0.00824 0.00000 -0.03852 -0.03880 2.66459 R15 2.03985 0.00576 0.00000 0.00421 0.00421 2.04405 R16 2.04284 0.00694 0.00000 0.00319 0.00319 2.04603 A1 2.11176 -0.00492 0.00000 -0.01227 -0.01212 2.09964 A2 2.11333 -0.00674 0.00000 -0.01269 -0.01248 2.10085 A3 2.05674 0.01150 0.00000 0.02372 0.02314 2.07988 A4 2.07106 -0.00204 0.00000 -0.00672 -0.00690 2.06416 A5 2.12308 0.00767 0.00000 0.00948 0.00962 2.13270 A6 2.08836 -0.00578 0.00000 -0.00375 -0.00404 2.08432 A7 1.94966 0.00656 0.00000 0.03153 0.03036 1.98002 A8 1.94652 -0.01221 0.00000 -0.04847 -0.04783 1.89869 A9 1.91437 0.01536 0.00000 0.05893 0.05541 1.96979 A10 1.89079 0.00180 0.00000 0.00778 0.00782 1.89861 A11 2.01911 -0.00260 0.00000 0.01190 0.00946 2.02857 A12 1.73253 -0.01221 0.00000 -0.07870 -0.07713 1.65541 A13 2.01224 0.00802 0.00000 0.00962 0.00962 2.02186 A14 1.77221 -0.00923 0.00000 0.01151 0.01309 1.78529 A15 2.01468 0.00547 0.00000 0.02627 0.02542 2.04010 A16 1.94504 -0.00038 0.00000 -0.02350 -0.02424 1.92080 A17 1.99771 -0.00047 0.00000 0.00514 0.00395 2.00166 A18 1.67438 -0.00852 0.00000 -0.04342 -0.04386 1.63052 A19 2.30115 -0.01188 0.00000 -0.07085 -0.07079 2.23036 A20 1.46810 -0.00985 0.00000 -0.01148 -0.01192 1.45619 A21 1.80815 0.00528 0.00000 0.03018 0.02837 1.83652 A22 1.70390 0.00405 0.00000 0.03563 0.03485 1.73876 A23 2.15933 0.00325 0.00000 0.02417 0.02127 2.18060 A24 1.68759 0.02487 0.00000 0.06041 0.05946 1.74705 A25 1.81772 0.00918 0.00000 -0.00637 -0.00619 1.81153 A26 1.79760 -0.01043 0.00000 -0.05164 -0.05069 1.74691 A27 1.86284 -0.01261 0.00000 -0.04097 -0.04134 1.82150 A28 1.93478 0.00685 0.00000 0.02948 0.02844 1.96321 A29 2.08110 0.00114 0.00000 0.02578 0.02480 2.10590 A30 1.94130 0.00300 0.00000 0.02340 0.02063 1.96193 D1 0.12405 0.00042 0.00000 0.01198 0.01156 0.13562 D2 -3.05737 -0.00414 0.00000 -0.01671 -0.01691 -3.07428 D3 -2.96223 0.00384 0.00000 0.03753 0.03643 -2.92580 D4 0.13953 -0.00072 0.00000 0.00884 0.00796 0.14749 D5 -0.03908 -0.00128 0.00000 0.02623 0.02612 -0.01296 D6 -2.14408 0.00122 0.00000 0.04223 0.04195 -2.10213 D7 2.35270 0.01421 0.00000 0.07785 0.07764 2.43033 D8 3.04716 -0.00463 0.00000 0.00067 0.00124 3.04840 D9 0.94216 -0.00214 0.00000 0.01668 0.01707 0.95923 D10 -0.84425 0.01086 0.00000 0.05230 0.05276 -0.79149 D11 3.12733 0.00834 0.00000 0.05234 0.05295 -3.10291 D12 -1.03705 0.00664 0.00000 0.05031 0.04973 -0.98732 D13 0.86474 -0.00589 0.00000 -0.03655 -0.03859 0.82615 D14 -0.05448 0.00382 0.00000 0.02331 0.02410 -0.03038 D15 2.06433 0.00213 0.00000 0.02128 0.02088 2.08521 D16 -2.31707 -0.01040 0.00000 -0.06558 -0.06745 -2.38451 D17 0.39252 0.00076 0.00000 -0.02537 -0.02452 0.36801 D18 2.41331 0.00767 0.00000 -0.01561 -0.01484 2.39847 D19 -1.82400 0.00106 0.00000 -0.02989 -0.02842 -1.85241 D20 2.54518 0.00225 0.00000 -0.01210 -0.01246 2.53273 D21 -1.71722 0.00916 0.00000 -0.00234 -0.00278 -1.71999 D22 0.32866 0.00255 0.00000 -0.01661 -0.01636 0.31231 D23 -1.62417 -0.00590 0.00000 -0.03391 -0.03497 -1.65914 D24 0.39661 0.00102 0.00000 -0.02415 -0.02529 0.37132 D25 2.44249 -0.00560 0.00000 -0.03842 -0.03887 2.40362 D26 1.62847 -0.00275 0.00000 -0.09899 -0.09636 1.53211 D27 -2.99701 -0.00578 0.00000 -0.05957 -0.05928 -3.05629 D28 -1.33047 0.01717 0.00000 -0.00233 -0.00284 -1.33331 D29 -0.52311 -0.00650 0.00000 -0.10556 -0.10330 -0.62641 D30 1.13460 -0.00953 0.00000 -0.06614 -0.06622 1.06838 D31 2.80114 0.01341 0.00000 -0.00890 -0.00978 2.79136 D32 -2.60379 -0.00152 0.00000 -0.08132 -0.07956 -2.68336 D33 -0.94608 -0.00454 0.00000 -0.04190 -0.04249 -0.98857 D34 0.72045 0.01840 0.00000 0.01534 0.01395 0.73441 D35 0.48467 -0.00217 0.00000 0.01569 0.01544 0.50011 D36 -1.43750 0.00241 0.00000 0.06597 0.06542 -1.37208 D37 2.55768 -0.01064 0.00000 -0.02683 -0.02840 2.52928 D38 -2.49351 0.01772 0.00000 0.11509 0.11802 -2.37549 D39 1.86751 0.02230 0.00000 0.16538 0.16800 2.03550 D40 -0.42051 0.00925 0.00000 0.07258 0.07418 -0.34633 D41 1.97758 -0.00603 0.00000 0.02090 0.02136 1.99894 D42 0.05541 -0.00145 0.00000 0.07119 0.07133 0.12675 D43 -2.23260 -0.01450 0.00000 -0.02161 -0.02248 -2.25508 Item Value Threshold Converged? Maximum Force 0.025966 0.000450 NO RMS Force 0.009409 0.000300 NO Maximum Displacement 0.197211 0.001800 NO RMS Displacement 0.052412 0.001200 NO Predicted change in Energy=-2.140064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.878104 0.737697 -0.346524 2 1 0 -4.959580 0.750521 -0.404707 3 6 0 -3.181881 1.884782 0.013205 4 1 0 -3.748714 2.743594 0.354623 5 6 0 -1.758604 1.936387 0.024588 6 1 0 -1.364793 2.885924 0.363268 7 6 0 -3.167335 -0.466409 -0.539179 8 1 0 -3.770559 -1.345342 -0.729855 9 6 0 -2.008295 -0.704929 1.521707 10 1 0 -2.358101 -1.184406 2.429073 11 1 0 -1.555933 -1.564427 1.023902 12 6 0 -0.938856 0.211498 1.453308 13 1 0 -0.116751 -0.156127 0.854143 14 1 0 -0.602184 0.734266 2.339670 15 1 0 -2.256689 -0.409238 -1.119117 16 1 0 -1.315797 1.528268 -0.874910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083116 0.000000 3 C 1.389221 2.149747 0.000000 4 H 2.128843 2.452574 1.084170 0.000000 5 C 2.463099 3.440467 1.424257 2.172797 0.000000 6 H 3.381628 4.251143 2.103957 2.388181 1.082318 7 C 1.411446 2.170517 2.415252 3.382456 2.841793 8 H 2.120745 2.431487 3.366360 4.230363 3.922612 9 C 3.011253 3.813068 3.218616 4.035277 3.046352 10 H 3.702544 4.306036 3.991860 4.654711 3.985008 11 H 3.545465 4.357146 3.944903 4.880089 3.646285 12 C 3.486468 4.461949 3.147211 3.938772 2.385051 13 H 4.048246 5.085244 3.777236 4.674298 2.786118 14 H 4.236425 5.149637 3.659366 4.228293 2.853420 15 H 2.131043 3.026721 2.720416 3.786608 2.656710 16 H 2.733058 3.755414 2.097169 2.984603 1.082467 6 7 8 9 10 6 H 0.000000 7 C 3.911740 0.000000 8 H 4.988610 1.082939 0.000000 9 C 3.827571 2.376451 2.930057 0.000000 10 H 4.671381 3.159256 3.464068 1.084240 0.000000 11 H 4.503176 2.499096 2.833413 1.091411 1.662046 12 C 2.919274 3.065238 3.899807 1.410042 2.216963 13 H 3.324551 3.368039 4.156151 2.079607 2.925990 14 H 3.019498 4.038489 4.877022 2.171979 2.602410 15 H 3.721698 1.081144 1.821981 2.668911 3.633294 16 H 1.838128 2.742198 3.782133 3.348208 4.400148 11 12 13 14 15 11 H 0.000000 12 C 1.928492 0.000000 13 H 2.020735 1.081667 0.000000 14 H 2.815114 1.082715 1.798676 0.000000 15 H 2.533387 2.956243 2.921841 4.001024 0.000000 16 H 3.637020 2.701216 2.695278 3.387212 2.167682 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 1.472185 -0.649266 -0.249450 2 1 0 2.240979 -1.180187 -0.797373 3 6 0 1.335682 0.726245 -0.388268 4 1 0 1.926487 1.226875 -1.147046 5 6 0 0.393186 1.475869 0.372176 6 1 0 0.380015 2.529271 0.124016 7 6 0 0.537496 -1.357526 0.535984 8 1 0 0.640738 -2.435532 0.535094 9 6 0 -1.530724 -0.736160 -0.455928 10 1 0 -2.036733 -1.210114 -1.289533 11 1 0 -1.955508 -1.313218 0.367322 12 6 0 -1.783279 0.572796 0.003493 13 1 0 -2.168976 0.589335 1.013923 14 1 0 -2.270220 1.298088 -0.636124 15 1 0 0.280415 -0.929330 1.494853 16 1 0 0.415524 1.233067 1.426824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4704012 3.0353224 2.1089735 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3654782401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 0.005842 0.004646 0.030887 Ang= 3.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.481346297 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0106 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 0.014526893 -0.007830392 -0.002480685 2 1 -0.003869240 -0.002446367 0.009322482 3 6 0.018007208 0.002942347 -0.004956631 4 1 -0.000657854 0.001973363 0.006057376 5 6 -0.026763105 0.005718956 0.004433163 6 1 0.009024570 0.000387482 0.000752139 7 6 -0.021855290 0.010938524 0.006590986 8 1 0.001686854 -0.006331170 0.000673834 9 6 0.048709889 -0.042101855 -0.030259702 10 1 -0.025869560 0.024360202 0.008250128 11 1 -0.015868565 -0.008910517 -0.011471214 12 6 -0.017197990 0.008983971 0.006657737 13 1 0.002960900 0.012219824 -0.010572322 14 1 -0.005801601 0.013394622 0.000076707 15 1 0.010463614 -0.005055611 0.010608592 16 1 0.012503277 -0.008243380 0.006317409 ------------------------------------------------------------------- Cartesian Forces: Max 0.048709889 RMS 0.014853241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021112819 RMS 0.007609261 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05223 -0.00841 0.00079 0.00641 0.01069 Eigenvalues --- 0.01290 0.01547 0.02028 0.02263 0.02662 Eigenvalues --- 0.03160 0.03449 0.03686 0.04238 0.04325 Eigenvalues --- 0.04606 0.04663 0.05359 0.05686 0.06140 Eigenvalues --- 0.07172 0.07802 0.09319 0.10240 0.10733 Eigenvalues --- 0.11152 0.15978 0.17165 0.21466 0.26541 Eigenvalues --- 0.36218 0.38026 0.38903 0.39491 0.39610 Eigenvalues --- 0.39660 0.39713 0.39764 0.39774 0.39813 Eigenvalues --- 0.40488 0.57791 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D43 R14 1 -0.66866 -0.61190 0.12155 0.11900 0.11619 D13 D7 R5 D10 R3 1 0.10664 -0.10596 0.10018 -0.09767 0.08760 RFO step: Lambda0=1.999996567D-03 Lambda=-4.74848013D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04622831 RMS(Int)= 0.00153503 Iteration 2 RMS(Cart)= 0.00155645 RMS(Int)= 0.00074477 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00074477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04679 0.00333 0.00000 0.00287 0.00287 2.04966 R2 2.62525 0.00912 0.00000 0.01316 0.01345 2.63869 R3 2.66725 -0.00703 0.00000 -0.01266 -0.01254 2.65470 R4 2.04878 0.00381 0.00000 0.00372 0.00372 2.05251 R5 2.69146 -0.01363 0.00000 -0.05400 -0.05385 2.63761 R6 2.04528 0.00386 0.00000 0.00207 0.00207 2.04735 R7 4.50709 -0.01739 0.00000 0.17497 0.17505 4.68214 R8 2.04557 0.00297 0.00000 0.00079 0.00079 2.04636 R9 2.04646 0.00408 0.00000 0.00322 0.00322 2.04968 R10 4.49084 -0.02111 0.00000 -0.16621 -0.16649 4.32435 R11 2.04307 0.00286 0.00000 0.00222 0.00222 2.04529 R12 2.04892 0.00448 0.00000 0.00230 0.00230 2.05122 R13 2.06247 0.00567 0.00000 0.00261 0.00261 2.06508 R14 2.66459 0.00862 0.00000 -0.02135 -0.02158 2.64302 R15 2.04405 0.00395 0.00000 0.00279 0.00279 2.04684 R16 2.04603 0.00473 0.00000 0.00165 0.00165 2.04768 A1 2.09964 -0.00376 0.00000 -0.01004 -0.01001 2.08963 A2 2.10085 -0.00466 0.00000 -0.00908 -0.00900 2.09185 A3 2.07988 0.00823 0.00000 0.01763 0.01738 2.09726 A4 2.06416 -0.00195 0.00000 -0.00992 -0.00973 2.05444 A5 2.13270 0.00661 0.00000 0.01468 0.01420 2.14691 A6 2.08432 -0.00488 0.00000 -0.00614 -0.00607 2.07825 A7 1.98002 0.00447 0.00000 0.02512 0.02424 2.00426 A8 1.89869 -0.00833 0.00000 -0.04235 -0.04190 1.85679 A9 1.96979 0.01144 0.00000 0.05230 0.04904 2.01883 A10 1.89861 0.00095 0.00000 0.00297 0.00298 1.90159 A11 2.02857 -0.00243 0.00000 0.00662 0.00443 2.03300 A12 1.65541 -0.01008 0.00000 -0.06941 -0.06779 1.58762 A13 2.02186 0.00651 0.00000 0.00628 0.00643 2.02828 A14 1.78529 -0.00662 0.00000 0.01852 0.01949 1.80479 A15 2.04010 0.00377 0.00000 0.01759 0.01724 2.05733 A16 1.92080 -0.00081 0.00000 -0.02693 -0.02747 1.89334 A17 2.00166 -0.00076 0.00000 -0.00012 -0.00082 2.00084 A18 1.63052 -0.00696 0.00000 -0.02651 -0.02688 1.60363 A19 2.23036 -0.00936 0.00000 -0.06825 -0.06842 2.16194 A20 1.45619 -0.00798 0.00000 -0.02152 -0.02243 1.43376 A21 1.83652 0.00383 0.00000 0.04902 0.04791 1.88443 A22 1.73876 0.00366 0.00000 0.03681 0.03632 1.77508 A23 2.18060 0.00083 0.00000 -0.00159 -0.00320 2.17740 A24 1.74705 0.01997 0.00000 0.05047 0.05035 1.79740 A25 1.81153 0.00664 0.00000 -0.02180 -0.02205 1.78948 A26 1.74691 -0.00787 0.00000 -0.01904 -0.01852 1.72839 A27 1.82150 -0.01079 0.00000 -0.03411 -0.03377 1.78773 A28 1.96321 0.00533 0.00000 0.01603 0.01559 1.97881 A29 2.10590 0.00143 0.00000 0.02093 0.01956 2.12547 A30 1.96193 0.00171 0.00000 0.01758 0.01636 1.97829 D1 0.13562 -0.00007 0.00000 0.00845 0.00811 0.14372 D2 -3.07428 -0.00413 0.00000 -0.01547 -0.01556 -3.08984 D3 -2.92580 0.00279 0.00000 0.03012 0.02924 -2.89656 D4 0.14749 -0.00127 0.00000 0.00620 0.00558 0.15307 D5 -0.01296 -0.00062 0.00000 0.02057 0.02054 0.00758 D6 -2.10213 0.00145 0.00000 0.03775 0.03763 -2.06450 D7 2.43033 0.01206 0.00000 0.05282 0.05255 2.48288 D8 3.04840 -0.00344 0.00000 -0.00116 -0.00067 3.04773 D9 0.95923 -0.00136 0.00000 0.01602 0.01642 0.97565 D10 -0.79149 0.00924 0.00000 0.03109 0.03134 -0.76016 D11 -3.10291 0.00684 0.00000 0.04154 0.04188 -3.06103 D12 -0.98732 0.00507 0.00000 0.03171 0.03127 -0.95605 D13 0.82615 -0.00591 0.00000 -0.04814 -0.04991 0.77624 D14 -0.03038 0.00285 0.00000 0.01723 0.01778 -0.01260 D15 2.08521 0.00108 0.00000 0.00739 0.00718 2.09238 D16 -2.38451 -0.00990 0.00000 -0.07245 -0.07400 -2.45851 D17 0.36801 0.00149 0.00000 0.02037 0.02063 0.38864 D18 2.39847 0.00651 0.00000 0.02378 0.02423 2.42271 D19 -1.85241 0.00190 0.00000 0.02456 0.02495 -1.82746 D20 2.53273 0.00228 0.00000 0.02618 0.02578 2.55851 D21 -1.71999 0.00730 0.00000 0.02959 0.02939 -1.69061 D22 0.31231 0.00269 0.00000 0.03037 0.03010 0.34241 D23 -1.65914 -0.00455 0.00000 0.00372 0.00287 -1.65627 D24 0.37132 0.00047 0.00000 0.00713 0.00647 0.37780 D25 2.40362 -0.00414 0.00000 0.00791 0.00719 2.41082 D26 1.53211 -0.00274 0.00000 -0.04810 -0.04699 1.48512 D27 -3.05629 -0.00404 0.00000 -0.01670 -0.01630 -3.07258 D28 -1.33331 0.01436 0.00000 0.02653 0.02645 -1.30686 D29 -0.62641 -0.00613 0.00000 -0.05271 -0.05175 -0.67816 D30 1.06838 -0.00744 0.00000 -0.02131 -0.02106 1.04733 D31 2.79136 0.01096 0.00000 0.02192 0.02169 2.81305 D32 -2.68336 -0.00200 0.00000 -0.03378 -0.03325 -2.71661 D33 -0.98857 -0.00331 0.00000 -0.00238 -0.00256 -0.99112 D34 0.73441 0.01510 0.00000 0.04085 0.04019 0.77460 D35 0.50011 -0.00220 0.00000 -0.01957 -0.02005 0.48007 D36 -1.37208 0.00139 0.00000 0.00724 0.00670 -1.36538 D37 2.52928 -0.01016 0.00000 -0.06887 -0.07011 2.45917 D38 -2.37549 0.01637 0.00000 0.06629 0.06745 -2.30804 D39 2.03550 0.01996 0.00000 0.09309 0.09420 2.12970 D40 -0.34633 0.00842 0.00000 0.01698 0.01739 -0.32894 D41 1.99894 -0.00477 0.00000 -0.02122 -0.02074 1.97819 D42 0.12675 -0.00117 0.00000 0.00558 0.00600 0.13275 D43 -2.25508 -0.01272 0.00000 -0.07053 -0.07081 -2.32589 Item Value Threshold Converged? Maximum Force 0.021113 0.000450 NO RMS Force 0.007609 0.000300 NO Maximum Displacement 0.141515 0.001800 NO RMS Displacement 0.046179 0.001200 NO Predicted change in Energy=-1.536137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852528 0.728019 -0.322186 2 1 0 -4.936979 0.728349 -0.342156 3 6 0 -3.165591 1.900259 -0.000124 4 1 0 -3.747938 2.745655 0.354670 5 6 0 -1.772988 1.993298 -0.012448 6 1 0 -1.377093 2.940174 0.334645 7 6 0 -3.150199 -0.475594 -0.499766 8 1 0 -3.753100 -1.363090 -0.658868 9 6 0 -2.007293 -0.718252 1.467826 10 1 0 -2.428033 -1.171517 2.359874 11 1 0 -1.597807 -1.588514 0.949015 12 6 0 -0.938497 0.183836 1.460094 13 1 0 -0.099427 -0.149097 0.861500 14 1 0 -0.642569 0.725661 2.350605 15 1 0 -2.231442 -0.445841 -1.071096 16 1 0 -1.280694 1.548715 -0.868390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084635 0.000000 3 C 1.396336 2.151320 0.000000 4 H 2.130710 2.443135 1.086140 0.000000 5 C 2.453846 3.423397 1.395762 2.145051 0.000000 6 H 3.384204 4.245353 2.095762 2.378896 1.083411 7 C 1.404808 2.160301 2.427870 3.385822 2.868731 8 H 2.120372 2.424045 3.380615 4.231911 3.950196 9 C 2.949701 3.735204 3.217628 4.033313 3.098163 10 H 3.582020 4.147923 3.943271 4.594260 4.009121 11 H 3.473622 4.264393 3.940856 4.874560 3.712746 12 C 3.458936 4.419554 3.168326 3.959525 2.477682 13 H 4.031900 5.061680 3.787296 4.684880 2.855600 14 H 4.177040 5.068819 3.642972 4.208022 2.910115 15 H 2.136992 3.038092 2.742954 3.810277 2.698206 16 H 2.754308 3.783958 2.104829 3.002638 1.082887 6 7 8 9 10 6 H 0.000000 7 C 3.937971 0.000000 8 H 5.015034 1.084645 0.000000 9 C 3.881408 2.288347 2.826037 0.000000 10 H 4.702343 3.030408 3.302318 1.085458 0.000000 11 H 4.575498 2.397390 2.698406 1.092795 1.689285 12 C 3.009386 3.027792 3.847723 1.398624 2.205743 13 H 3.384317 3.356613 4.139399 2.081231 2.951758 14 H 3.083453 3.981939 4.805748 2.174088 2.605236 15 H 3.764454 1.082320 1.823930 2.563313 3.512379 16 H 1.841940 2.780064 3.825611 3.335414 4.374669 11 12 13 14 15 11 H 0.000000 12 C 1.958855 0.000000 13 H 2.079597 1.083142 0.000000 14 H 2.869206 1.083586 1.810425 0.000000 15 H 2.405835 2.911206 2.892831 3.950312 0.000000 16 H 3.639468 2.720631 2.696382 3.383275 2.218842 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 1.387638 -0.752860 -0.237198 2 1 0 2.094353 -1.351012 -0.802176 3 6 0 1.395456 0.637144 -0.369794 4 1 0 2.024822 1.067157 -1.143544 5 6 0 0.558745 1.476057 0.367967 6 1 0 0.619116 2.525179 0.104379 7 6 0 0.392425 -1.383375 0.527972 8 1 0 0.392941 -2.467936 0.514513 9 6 0 -1.554292 -0.647091 -0.423191 10 1 0 -2.017954 -1.110509 -1.288340 11 1 0 -1.995693 -1.218097 0.397368 12 6 0 -1.753906 0.679070 -0.026203 13 1 0 -2.139989 0.772565 0.981465 14 1 0 -2.145094 1.425848 -0.706976 15 1 0 0.133846 -0.944080 1.482736 16 1 0 0.477261 1.247218 1.423257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4345572 3.0844087 2.1112312 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9000752615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999281 0.004583 0.003681 0.037464 Ang= 4.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496168527 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0104 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 0.010375953 -0.006455917 -0.003748309 2 1 -0.002494854 -0.001981824 0.009015986 3 6 0.004414015 0.002277491 -0.004100219 4 1 -0.000543713 0.000881255 0.005535769 5 6 -0.012658844 0.007081341 0.000905498 6 1 0.007975365 -0.000073366 0.000181552 7 6 -0.018583690 0.010388697 0.004264454 8 1 0.001903735 -0.004861608 0.000366072 9 6 0.042739262 -0.042019313 -0.023224643 10 1 -0.022995331 0.023330798 0.004742335 11 1 -0.012470379 -0.005506202 -0.007831323 12 6 -0.011846986 0.005375227 0.007360159 13 1 0.002158466 0.012030740 -0.008888894 14 1 -0.005946036 0.010931356 -0.000766846 15 1 0.007878747 -0.003620543 0.009117773 16 1 0.010094291 -0.007778131 0.007070636 ------------------------------------------------------------------- Cartesian Forces: Max 0.042739262 RMS 0.012545020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017838101 RMS 0.006120233 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05228 -0.00420 0.00128 0.00486 0.01074 Eigenvalues --- 0.01272 0.01527 0.02110 0.02250 0.02646 Eigenvalues --- 0.03249 0.03358 0.03546 0.04165 0.04296 Eigenvalues --- 0.04501 0.04718 0.05278 0.05624 0.06102 Eigenvalues --- 0.07183 0.07794 0.09241 0.10110 0.10762 Eigenvalues --- 0.11123 0.16048 0.17346 0.21985 0.26514 Eigenvalues --- 0.36203 0.38020 0.38902 0.39491 0.39609 Eigenvalues --- 0.39659 0.39714 0.39763 0.39773 0.39810 Eigenvalues --- 0.40489 0.57742 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D43 R14 1 0.67771 0.60274 -0.12559 -0.11906 -0.11478 D13 D7 D10 R3 D39 1 -0.11148 0.10648 0.09838 -0.08920 0.08733 RFO step: Lambda0=8.521758871D-04 Lambda=-3.93248821D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.05086812 RMS(Int)= 0.00240302 Iteration 2 RMS(Cart)= 0.00210340 RMS(Int)= 0.00115351 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00115349 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 0.00233 0.00000 0.00297 0.00297 2.05263 R2 2.63869 0.00709 0.00000 0.00897 0.00917 2.64787 R3 2.65470 -0.00560 0.00000 -0.00902 -0.00920 2.64550 R4 2.05251 0.00279 0.00000 0.00330 0.00330 2.05580 R5 2.63761 -0.00098 0.00000 0.01601 0.01640 2.65401 R6 2.04735 0.00291 0.00000 0.00219 0.00219 2.04954 R7 4.68214 -0.01306 0.00000 0.15686 0.15701 4.83915 R8 2.04636 0.00219 0.00000 -0.00008 -0.00008 2.04628 R9 2.04968 0.00287 0.00000 0.00316 0.00316 2.05284 R10 4.32435 -0.01514 0.00000 -0.17234 -0.17258 4.15177 R11 2.04529 0.00178 0.00000 0.00152 0.00152 2.04681 R12 2.05122 0.00307 0.00000 0.00114 0.00114 2.05236 R13 2.06508 0.00343 0.00000 0.00165 0.00165 2.06673 R14 2.64302 0.00808 0.00000 -0.01325 -0.01356 2.62946 R15 2.04684 0.00289 0.00000 0.00215 0.00215 2.04900 R16 2.04768 0.00321 0.00000 0.00045 0.00045 2.04813 A1 2.08963 -0.00302 0.00000 -0.01005 -0.00977 2.07986 A2 2.09185 -0.00355 0.00000 -0.00890 -0.00861 2.08324 A3 2.09726 0.00635 0.00000 0.01658 0.01578 2.11304 A4 2.05444 -0.00165 0.00000 -0.00297 -0.00271 2.05173 A5 2.14691 0.00482 0.00000 0.01001 0.00950 2.15641 A6 2.07825 -0.00343 0.00000 -0.00857 -0.00844 2.06980 A7 2.00426 0.00376 0.00000 0.01995 0.01902 2.02328 A8 1.85679 -0.00744 0.00000 -0.05324 -0.05227 1.80452 A9 2.01883 0.00881 0.00000 0.04289 0.03859 2.05742 A10 1.90159 0.00094 0.00000 0.01689 0.01663 1.91822 A11 2.03300 -0.00244 0.00000 0.01218 0.01064 2.04364 A12 1.58762 -0.00828 0.00000 -0.07327 -0.07161 1.51601 A13 2.02828 0.00471 0.00000 0.00630 0.00666 2.03494 A14 1.80479 -0.00433 0.00000 0.01746 0.01857 1.82336 A15 2.05733 0.00302 0.00000 0.01569 0.01497 2.07231 A16 1.89334 -0.00104 0.00000 -0.03755 -0.03831 1.85503 A17 2.00084 -0.00075 0.00000 -0.00313 -0.00357 1.99727 A18 1.60363 -0.00576 0.00000 -0.00914 -0.00942 1.59421 A19 2.16194 -0.00902 0.00000 -0.09972 -0.09993 2.06201 A20 1.43376 -0.00542 0.00000 0.01275 0.01220 1.44595 A21 1.88443 0.00289 0.00000 0.04158 0.03994 1.92437 A22 1.77508 0.00292 0.00000 0.03491 0.03525 1.81033 A23 2.17740 0.00076 0.00000 0.01802 0.01357 2.19097 A24 1.79740 0.01537 0.00000 0.04764 0.04614 1.84354 A25 1.78948 0.00602 0.00000 -0.01373 -0.01373 1.77575 A26 1.72839 -0.00742 0.00000 -0.03232 -0.03148 1.69691 A27 1.78773 -0.00912 0.00000 -0.04722 -0.04735 1.74037 A28 1.97881 0.00485 0.00000 0.02260 0.02181 2.00061 A29 2.12547 0.00063 0.00000 0.01641 0.01464 2.14011 A30 1.97829 0.00117 0.00000 0.02194 0.01981 1.99810 D1 0.14372 -0.00062 0.00000 -0.00249 -0.00272 0.14101 D2 -3.08984 -0.00421 0.00000 -0.02253 -0.02243 -3.11227 D3 -2.89656 0.00201 0.00000 0.02499 0.02406 -2.87249 D4 0.15307 -0.00158 0.00000 0.00495 0.00435 0.15742 D5 0.00758 -0.00012 0.00000 0.01903 0.01911 0.02669 D6 -2.06450 0.00162 0.00000 0.05008 0.05020 -2.01431 D7 2.48288 0.00990 0.00000 0.04562 0.04532 2.52820 D8 3.04773 -0.00272 0.00000 -0.00854 -0.00778 3.03995 D9 0.97565 -0.00098 0.00000 0.02250 0.02330 0.99895 D10 -0.76016 0.00729 0.00000 0.01805 0.01842 -0.74173 D11 -3.06103 0.00582 0.00000 0.03516 0.03514 -3.02589 D12 -0.95605 0.00403 0.00000 0.03087 0.03020 -0.92584 D13 0.77624 -0.00635 0.00000 -0.06732 -0.06897 0.70727 D14 -0.01260 0.00228 0.00000 0.01516 0.01554 0.00294 D15 2.09238 0.00049 0.00000 0.01087 0.01060 2.10298 D16 -2.45851 -0.00989 0.00000 -0.08732 -0.08858 -2.54709 D17 0.38864 0.00138 0.00000 0.01376 0.01442 0.40306 D18 2.42271 0.00584 0.00000 0.02325 0.02394 2.44664 D19 -1.82746 0.00205 0.00000 0.02250 0.02348 -1.80398 D20 2.55851 0.00190 0.00000 0.01507 0.01479 2.57330 D21 -1.69061 0.00637 0.00000 0.02456 0.02431 -1.66630 D22 0.34241 0.00258 0.00000 0.02381 0.02385 0.36626 D23 -1.65627 -0.00385 0.00000 0.00236 0.00107 -1.65520 D24 0.37780 0.00062 0.00000 0.01185 0.01059 0.38839 D25 2.41082 -0.00317 0.00000 0.01110 0.01013 2.42095 D26 1.48512 -0.00344 0.00000 -0.09399 -0.09106 1.39406 D27 -3.07258 -0.00317 0.00000 -0.04006 -0.04027 -3.11285 D28 -1.30686 0.01116 0.00000 0.01083 0.01033 -1.29653 D29 -0.67816 -0.00599 0.00000 -0.09197 -0.08940 -0.76756 D30 1.04733 -0.00572 0.00000 -0.03804 -0.03861 1.00872 D31 2.81305 0.00862 0.00000 0.01286 0.01199 2.82504 D32 -2.71661 -0.00271 0.00000 -0.07732 -0.07502 -2.79163 D33 -0.99112 -0.00244 0.00000 -0.02338 -0.02423 -1.01536 D34 0.77460 0.01189 0.00000 0.02751 0.02637 0.80097 D35 0.48007 -0.00307 0.00000 -0.01411 -0.01467 0.46539 D36 -1.36538 0.00063 0.00000 0.02196 0.02110 -1.34428 D37 2.45917 -0.00980 0.00000 -0.07687 -0.07852 2.38065 D38 -2.30804 0.01413 0.00000 0.12130 0.12372 -2.18432 D39 2.12970 0.01784 0.00000 0.15736 0.15950 2.28920 D40 -0.32894 0.00741 0.00000 0.05853 0.05987 -0.26906 D41 1.97819 -0.00354 0.00000 0.02287 0.02340 2.00160 D42 0.13275 0.00017 0.00000 0.05894 0.05918 0.19193 D43 -2.32589 -0.01026 0.00000 -0.03989 -0.04045 -2.36634 Item Value Threshold Converged? Maximum Force 0.017838 0.000450 NO RMS Force 0.006120 0.000300 NO Maximum Displacement 0.208012 0.001800 NO RMS Displacement 0.050799 0.001200 NO Predicted change in Energy=-1.494372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831153 0.713799 -0.293207 2 1 0 -4.916822 0.692761 -0.266299 3 6 0 -3.164008 1.911797 -0.005019 4 1 0 -3.759758 2.742827 0.366417 5 6 0 -1.767157 2.051695 -0.046076 6 1 0 -1.374961 2.999423 0.306465 7 6 0 -3.125441 -0.483162 -0.463767 8 1 0 -3.719224 -1.384356 -0.587681 9 6 0 -2.008785 -0.734130 1.411598 10 1 0 -2.538108 -1.128171 2.274199 11 1 0 -1.631607 -1.628564 0.907778 12 6 0 -0.936396 0.151391 1.455994 13 1 0 -0.085244 -0.139043 0.850309 14 1 0 -0.682984 0.717992 2.344488 15 1 0 -2.207331 -0.469011 -1.038256 16 1 0 -1.233197 1.566812 -0.853747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086207 0.000000 3 C 1.401191 2.150971 0.000000 4 H 2.134750 2.437601 1.087885 0.000000 5 C 2.472068 3.437382 1.404439 2.149017 0.000000 6 H 3.408308 4.265388 2.116752 2.399311 1.084570 7 C 1.399941 2.151937 2.438804 3.390954 2.906012 8 H 2.121673 2.419079 3.392991 4.236223 3.988778 9 C 2.885113 3.648017 3.215940 4.030823 3.153413 10 H 3.414146 3.927875 3.850713 4.485163 4.011183 11 H 3.430310 4.190422 3.964291 4.891948 3.804276 12 C 3.428647 4.370716 3.193093 3.984230 2.560768 13 H 4.008342 5.028207 3.796883 4.694825 2.903734 14 H 4.107118 4.974156 3.619507 4.180820 2.944315 15 H 2.142646 3.047453 2.766054 3.833932 2.744473 16 H 2.791274 3.831208 2.137144 3.042256 1.082847 6 7 8 9 10 6 H 0.000000 7 C 3.973140 0.000000 8 H 5.050998 1.086316 0.000000 9 C 3.944929 2.197020 2.710260 0.000000 10 H 4.718254 2.873579 3.106609 1.086063 0.000000 11 H 4.673939 2.329082 2.579569 1.093668 1.714422 12 C 3.102425 2.979943 3.778790 1.391451 2.207310 13 H 3.436438 3.329867 4.101760 2.090260 3.003728 14 H 3.136446 3.910839 4.715531 2.176394 2.618157 15 H 3.811974 1.083127 1.823922 2.472143 3.393561 16 H 1.848936 2.816925 3.867882 3.320792 4.330101 11 12 13 14 15 11 H 0.000000 12 C 1.987988 0.000000 13 H 2.147840 1.084282 0.000000 14 H 2.910386 1.083825 1.823286 0.000000 15 H 2.337321 2.867308 2.859862 3.895582 0.000000 16 H 3.670440 2.725145 2.670496 3.354391 2.264411 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 1.286945 -0.866805 -0.220063 2 1 0 1.911619 -1.540183 -0.799882 3 6 0 1.459937 0.516511 -0.360940 4 1 0 2.125298 0.862823 -1.148885 5 6 0 0.727802 1.468496 0.367175 6 1 0 0.880767 2.503695 0.082121 7 6 0 0.229141 -1.389586 0.533319 8 1 0 0.105519 -2.468683 0.514589 9 6 0 -1.575018 -0.546585 -0.394719 10 1 0 -1.947458 -1.009427 -1.303893 11 1 0 -2.078206 -1.100072 0.403131 12 6 0 -1.706421 0.797363 -0.059053 13 1 0 -2.075505 0.978482 0.944262 14 1 0 -1.981339 1.556075 -0.782553 15 1 0 -0.012316 -0.927355 1.482636 16 1 0 0.537303 1.268274 1.414161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893656 3.1230033 2.1135626 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0299209451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 0.007636 0.005243 0.042441 Ang= 4.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510205313 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0106 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 0.006888859 -0.001201252 -0.003140267 2 1 -0.001137028 -0.001409731 0.008143248 3 6 0.015338996 0.002250639 -0.004619457 4 1 0.000212167 0.000166755 0.004069884 5 6 -0.023305615 0.002346349 0.002094920 6 1 0.006260411 -0.000548422 -0.000583999 7 6 -0.013105803 0.006831463 0.004159281 8 1 0.001878945 -0.003265796 -0.000389916 9 6 0.033080314 -0.040782140 -0.018098696 10 1 -0.017213790 0.021932731 0.001885668 11 1 -0.009120263 -0.003331839 -0.005163525 12 6 -0.008481139 0.006519826 0.006013517 13 1 0.001528058 0.009773368 -0.005797283 14 1 -0.005288567 0.008706343 -0.001492857 15 1 0.005424873 -0.002141614 0.006555404 16 1 0.007039582 -0.005846681 0.006364077 ------------------------------------------------------------------- Cartesian Forces: Max 0.040782140 RMS 0.011016880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014698432 RMS 0.004949325 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05190 -0.00265 0.00164 0.00518 0.01094 Eigenvalues --- 0.01278 0.01533 0.02140 0.02247 0.02591 Eigenvalues --- 0.03202 0.03333 0.03396 0.04222 0.04296 Eigenvalues --- 0.04435 0.04655 0.05277 0.05536 0.06069 Eigenvalues --- 0.07156 0.07767 0.09237 0.09925 0.10719 Eigenvalues --- 0.11073 0.15896 0.17549 0.22614 0.26568 Eigenvalues --- 0.36179 0.37984 0.38896 0.39491 0.39607 Eigenvalues --- 0.39658 0.39711 0.39766 0.39772 0.39808 Eigenvalues --- 0.40472 0.57664 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D43 R14 1 0.69213 0.58977 -0.12288 -0.12077 -0.11397 D13 D7 D10 R5 R3 1 -0.11073 0.10441 0.09905 -0.09459 -0.08946 RFO step: Lambda0=5.529104927D-04 Lambda=-3.10932577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.05012841 RMS(Int)= 0.00193145 Iteration 2 RMS(Cart)= 0.00177545 RMS(Int)= 0.00099327 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00099327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00137 0.00000 0.00161 0.00161 2.05424 R2 2.64787 0.00311 0.00000 0.00571 0.00539 2.65326 R3 2.64550 -0.00265 0.00000 -0.01280 -0.01232 2.63319 R4 2.05580 0.00140 0.00000 0.00097 0.00097 2.05677 R5 2.65401 -0.01384 0.00000 -0.01035 -0.01118 2.64282 R6 2.04954 0.00160 0.00000 0.00146 0.00146 2.05100 R7 4.83915 -0.01082 0.00000 -0.20245 -0.20263 4.63653 R8 2.04628 0.00134 0.00000 0.00060 0.00060 2.04689 R9 2.05284 0.00173 0.00000 0.00023 0.00023 2.05307 R10 4.15177 -0.01144 0.00000 0.14550 0.14575 4.29751 R11 2.04681 0.00109 0.00000 -0.00021 -0.00021 2.04661 R12 2.05236 0.00193 0.00000 0.00133 0.00133 2.05370 R13 2.06673 0.00196 0.00000 -0.00409 -0.00409 2.06264 R14 2.62946 0.00667 0.00000 -0.00554 -0.00497 2.62449 R15 2.04900 0.00182 0.00000 0.00171 0.00171 2.05070 R16 2.04813 0.00209 0.00000 0.00042 0.00042 2.04855 A1 2.07986 -0.00210 0.00000 -0.00891 -0.00955 2.07030 A2 2.08324 -0.00214 0.00000 -0.00484 -0.00545 2.07779 A3 2.11304 0.00405 0.00000 0.01196 0.01306 2.12610 A4 2.05173 -0.00142 0.00000 -0.00179 -0.00194 2.04979 A5 2.15641 0.00444 0.00000 -0.00042 -0.00056 2.15585 A6 2.06980 -0.00325 0.00000 -0.00041 -0.00047 2.06933 A7 2.02328 0.00188 0.00000 0.00571 0.00578 2.02906 A8 1.80452 -0.00331 0.00000 0.01907 0.01872 1.82324 A9 2.05742 0.00588 0.00000 0.02063 0.02071 2.07813 A10 1.91822 -0.00012 0.00000 -0.02126 -0.02079 1.89743 A11 2.04364 -0.00197 0.00000 -0.01040 -0.01100 2.03265 A12 1.51601 -0.00629 0.00000 -0.02494 -0.02542 1.49059 A13 2.03494 0.00387 0.00000 0.01674 0.01582 2.05076 A14 1.82336 -0.00345 0.00000 -0.02231 -0.02256 1.80080 A15 2.07231 0.00153 0.00000 0.01557 0.01497 2.08727 A16 1.85503 -0.00081 0.00000 0.01368 0.01439 1.86942 A17 1.99727 -0.00088 0.00000 0.00330 0.00296 2.00023 A18 1.59421 -0.00339 0.00000 -0.05051 -0.05059 1.54362 A19 2.06201 -0.00532 0.00000 0.03517 0.02985 2.09186 A20 1.44595 -0.00336 0.00000 -0.00302 -0.00170 1.44426 A21 1.92437 0.00056 0.00000 -0.04202 -0.04337 1.88100 A22 1.81033 0.00249 0.00000 0.05580 0.05559 1.86591 A23 2.19097 -0.00150 0.00000 -0.04723 -0.04803 2.14294 A24 1.84354 0.01190 0.00000 0.05619 0.05633 1.89987 A25 1.77575 0.00383 0.00000 0.06828 0.06942 1.84517 A26 1.69691 -0.00468 0.00000 -0.05054 -0.05202 1.64489 A27 1.74037 -0.00747 0.00000 -0.04462 -0.04510 1.69527 A28 2.00061 0.00340 0.00000 0.00584 0.00672 2.00733 A29 2.14011 0.00085 0.00000 0.00590 0.00640 2.14650 A30 1.99810 0.00030 0.00000 0.00066 -0.00108 1.99702 D1 0.14101 -0.00100 0.00000 -0.01964 -0.01959 0.12142 D2 -3.11227 -0.00370 0.00000 -0.04732 -0.04754 3.12338 D3 -2.87249 0.00091 0.00000 -0.00314 -0.00260 -2.87509 D4 0.15742 -0.00179 0.00000 -0.03082 -0.03055 0.12687 D5 0.02669 0.00056 0.00000 0.01306 0.01276 0.03945 D6 -2.01431 0.00185 0.00000 0.00240 0.00211 -2.01219 D7 2.52820 0.00742 0.00000 0.07060 0.07095 2.59915 D8 3.03995 -0.00135 0.00000 -0.00376 -0.00459 3.03536 D9 0.99895 -0.00006 0.00000 -0.01442 -0.01524 0.98371 D10 -0.74173 0.00552 0.00000 0.05378 0.05360 -0.68813 D11 -3.02589 0.00384 0.00000 0.00161 0.00200 -3.02388 D12 -0.92584 0.00242 0.00000 -0.00827 -0.00743 -0.93327 D13 0.70727 -0.00511 0.00000 -0.02130 -0.02101 0.68626 D14 0.00294 0.00123 0.00000 -0.02642 -0.02633 -0.02339 D15 2.10298 -0.00019 0.00000 -0.03630 -0.03576 2.06722 D16 -2.54709 -0.00772 0.00000 -0.04933 -0.04934 -2.59644 D17 0.40306 0.00173 0.00000 0.02430 0.02457 0.42762 D18 2.44664 0.00486 0.00000 0.03234 0.03127 2.47791 D19 -1.80398 0.00228 0.00000 0.01005 0.01078 -1.79321 D20 2.57330 0.00192 0.00000 0.03117 0.03134 2.60463 D21 -1.66630 0.00504 0.00000 0.03922 0.03804 -1.62826 D22 0.36626 0.00246 0.00000 0.01692 0.01755 0.38381 D23 -1.65520 -0.00260 0.00000 0.00782 0.00836 -1.64684 D24 0.38839 0.00053 0.00000 0.01587 0.01506 0.40345 D25 2.42095 -0.00205 0.00000 -0.00643 -0.00543 2.41552 D26 1.39406 -0.00304 0.00000 -0.04976 -0.05224 1.34181 D27 -3.11285 -0.00188 0.00000 0.01138 0.01052 -3.10233 D28 -1.29653 0.00962 0.00000 0.07181 0.07107 -1.22546 D29 -0.76756 -0.00531 0.00000 -0.06437 -0.06582 -0.83338 D30 1.00872 -0.00414 0.00000 -0.00323 -0.00306 1.00566 D31 2.82504 0.00735 0.00000 0.05720 0.05749 2.88253 D32 -2.79163 -0.00311 0.00000 -0.05317 -0.05419 -2.84582 D33 -1.01536 -0.00194 0.00000 0.00797 0.00857 -1.00678 D34 0.80097 0.00956 0.00000 0.06840 0.06912 0.87009 D35 0.46539 -0.00253 0.00000 -0.04158 -0.04095 0.42444 D36 -1.34428 -0.00026 0.00000 -0.02117 -0.01997 -1.36425 D37 2.38065 -0.00875 0.00000 -0.04406 -0.04226 2.33838 D38 -2.18432 0.01243 0.00000 0.06477 0.06206 -2.12226 D39 2.28920 0.01470 0.00000 0.08518 0.08304 2.37223 D40 -0.26906 0.00621 0.00000 0.06229 0.06075 -0.20832 D41 2.00160 -0.00179 0.00000 -0.03591 -0.03694 1.96465 D42 0.19193 0.00048 0.00000 -0.01550 -0.01597 0.17596 D43 -2.36634 -0.00801 0.00000 -0.03839 -0.03825 -2.40459 Item Value Threshold Converged? Maximum Force 0.014698 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.184690 0.001800 NO RMS Displacement 0.050523 0.001200 NO Predicted change in Energy=-1.016752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831552 0.712245 -0.305976 2 1 0 -4.917229 0.708900 -0.251314 3 6 0 -3.146351 1.898575 0.001372 4 1 0 -3.731336 2.728700 0.392893 5 6 0 -1.752524 2.011882 -0.015208 6 1 0 -1.342494 2.947869 0.350539 7 6 0 -3.160654 -0.491944 -0.509574 8 1 0 -3.763613 -1.385769 -0.643224 9 6 0 -1.982768 -0.761366 1.417014 10 1 0 -2.488950 -1.097398 2.318085 11 1 0 -1.617597 -1.654223 0.906290 12 6 0 -0.972425 0.191408 1.432961 13 1 0 -0.112498 -0.041309 0.813289 14 1 0 -0.747161 0.798270 2.302519 15 1 0 -2.221812 -0.496457 -1.049463 16 1 0 -1.193213 1.512677 -0.797008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087057 0.000000 3 C 1.404045 2.148299 0.000000 4 H 2.136481 2.429184 1.088395 0.000000 5 C 2.469000 3.430578 1.398522 2.143844 0.000000 6 H 3.409464 4.260745 2.115854 2.399249 1.085343 7 C 1.393422 2.143427 2.444555 3.393033 2.914854 8 H 2.126033 2.423234 3.403444 4.243046 3.997864 9 C 2.925444 3.681856 3.230054 4.035700 3.129725 10 H 3.458769 3.970021 3.843850 4.459698 3.956539 11 H 3.459965 4.220423 3.972195 4.893003 3.782550 12 C 3.386707 4.320424 3.112847 3.889882 2.453543 13 H 3.956256 4.978116 3.691425 4.576644 2.755302 14 H 4.040434 4.890758 3.501722 4.034666 2.802760 15 H 2.145926 3.058627 2.774023 3.841964 2.753485 16 H 2.800471 3.848654 2.145012 3.055592 1.083165 6 7 8 9 10 6 H 0.000000 7 C 3.984698 0.000000 8 H 5.062589 1.086437 0.000000 9 C 3.912256 2.274147 2.793898 0.000000 10 H 4.642174 2.968740 3.236862 1.086769 0.000000 11 H 4.643683 2.395118 2.660535 1.091504 1.749993 12 C 2.984404 3.004790 3.819524 1.388822 2.178145 13 H 3.265305 3.353252 4.154473 2.093055 3.004540 14 H 2.964021 3.923960 4.748306 2.177914 2.574418 15 H 3.820549 1.083017 1.825666 2.492153 3.431162 16 H 1.843618 2.823464 3.877060 3.270560 4.265587 11 12 13 14 15 11 H 0.000000 12 C 2.024841 0.000000 13 H 2.208045 1.085185 0.000000 14 H 2.953275 1.084046 1.823595 0.000000 15 H 2.351695 2.862963 2.850651 3.884160 0.000000 16 H 3.620853 2.601396 2.485131 3.211916 2.271204 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 1.329232 -0.803341 -0.230942 2 1 0 1.976421 -1.419439 -0.850024 3 6 0 1.412820 0.592956 -0.352223 4 1 0 2.042103 0.990729 -1.146190 5 6 0 0.615416 1.480654 0.377163 6 1 0 0.697124 2.529565 0.110556 7 6 0 0.332833 -1.416659 0.525799 8 1 0 0.271733 -2.500799 0.490409 9 6 0 -1.585360 -0.608185 -0.389979 10 1 0 -1.941725 -1.004668 -1.337013 11 1 0 -2.049393 -1.203751 0.398283 12 6 0 -1.682342 0.735688 -0.053193 13 1 0 -2.021245 0.931753 0.958899 14 1 0 -1.941728 1.506514 -0.769923 15 1 0 0.032020 -0.978639 1.469503 16 1 0 0.399097 1.262060 1.415753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480122 3.1807062 2.1306942 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4204727555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.007263 -0.001448 -0.022913 Ang= -2.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519723486 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0106 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 0.004891409 -0.001817983 -0.002638159 2 1 -0.000646355 -0.001424506 0.006779701 3 6 0.012361614 0.001165192 -0.003976635 4 1 0.000350702 -0.000154540 0.003170142 5 6 -0.018490243 0.003056874 0.001176351 6 1 0.005514992 -0.000793776 -0.000318706 7 6 -0.011651972 0.006752716 0.002128352 8 1 0.001495966 -0.002550930 0.000024620 9 6 0.032341960 -0.029493653 -0.009017371 10 1 -0.017210806 0.016751175 -0.001717365 11 1 -0.008077330 -0.002178727 -0.003959234 12 6 -0.004897050 0.002494948 0.002601369 13 1 0.000826037 0.008329355 -0.004368854 14 1 -0.005766378 0.006249338 -0.001001972 15 1 0.004597347 -0.001723074 0.006123856 16 1 0.004360108 -0.004662410 0.004993906 ------------------------------------------------------------------- Cartesian Forces: Max 0.032341960 RMS 0.008933236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012831843 RMS 0.004026840 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05216 -0.00131 0.00189 0.00894 0.01094 Eigenvalues --- 0.01264 0.01582 0.02223 0.02285 0.02547 Eigenvalues --- 0.03136 0.03270 0.03536 0.04256 0.04356 Eigenvalues --- 0.04404 0.04597 0.05294 0.05529 0.06213 Eigenvalues --- 0.07116 0.07763 0.09241 0.09767 0.10671 Eigenvalues --- 0.11025 0.15771 0.17541 0.22584 0.26550 Eigenvalues --- 0.36165 0.37967 0.38893 0.39491 0.39608 Eigenvalues --- 0.39658 0.39710 0.39766 0.39772 0.39807 Eigenvalues --- 0.40464 0.57657 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D16 R14 1 -0.70493 -0.56894 0.12502 0.12434 0.11544 D7 D13 D10 R5 R3 1 -0.11135 0.11064 -0.10548 0.09235 0.09177 RFO step: Lambda0=1.009851865D-04 Lambda=-2.39174912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04830784 RMS(Int)= 0.00237216 Iteration 2 RMS(Cart)= 0.00210867 RMS(Int)= 0.00094396 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00094394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 0.00099 0.00000 0.00082 0.00082 2.05506 R2 2.65326 0.00206 0.00000 0.00568 0.00577 2.65903 R3 2.63319 -0.00339 0.00000 0.00638 0.00652 2.63971 R4 2.05677 0.00083 0.00000 0.00166 0.00166 2.05843 R5 2.64282 -0.01109 0.00000 -0.06273 -0.06275 2.58007 R6 2.05100 0.00129 0.00000 0.00063 0.00063 2.05163 R7 4.63653 -0.00782 0.00000 0.16533 0.16510 4.80162 R8 2.04689 0.00080 0.00000 -0.00081 -0.00081 2.04607 R9 2.05307 0.00127 0.00000 0.00199 0.00199 2.05505 R10 4.29751 -0.00849 0.00000 -0.17185 -0.17167 4.12584 R11 2.04661 0.00094 0.00000 0.00200 0.00200 2.04861 R12 2.05370 0.00141 0.00000 0.00039 0.00039 2.05409 R13 2.06264 0.00093 0.00000 -0.00102 -0.00102 2.06163 R14 2.62449 0.00407 0.00000 -0.00144 -0.00151 2.62299 R15 2.05070 0.00136 0.00000 0.00091 0.00091 2.05161 R16 2.04855 0.00150 0.00000 -0.00069 -0.00069 2.04786 A1 2.07030 -0.00124 0.00000 -0.00587 -0.00579 2.06452 A2 2.07779 -0.00157 0.00000 -0.00454 -0.00451 2.07328 A3 2.12610 0.00261 0.00000 0.00763 0.00738 2.13349 A4 2.04979 -0.00120 0.00000 -0.00721 -0.00687 2.04292 A5 2.15585 0.00376 0.00000 0.01516 0.01458 2.17043 A6 2.06933 -0.00281 0.00000 -0.00804 -0.00777 2.06156 A7 2.02906 0.00175 0.00000 0.01960 0.01882 2.04788 A8 1.82324 -0.00258 0.00000 -0.04283 -0.04214 1.78110 A9 2.07813 0.00415 0.00000 0.03518 0.03171 2.10984 A10 1.89743 -0.00045 0.00000 0.01075 0.01080 1.90822 A11 2.03265 -0.00163 0.00000 -0.00086 -0.00216 2.03048 A12 1.49059 -0.00459 0.00000 -0.06468 -0.06332 1.42727 A13 2.05076 0.00277 0.00000 -0.00383 -0.00382 2.04693 A14 1.80080 -0.00224 0.00000 0.01149 0.01261 1.81341 A15 2.08727 0.00119 0.00000 0.00380 0.00297 2.09025 A16 1.86942 -0.00093 0.00000 -0.03218 -0.03301 1.83641 A17 2.00023 -0.00050 0.00000 -0.00621 -0.00578 1.99445 A18 1.54362 -0.00326 0.00000 0.03332 0.03316 1.57678 A19 2.09186 -0.00829 0.00000 -0.09289 -0.09450 1.99736 A20 1.44426 -0.00241 0.00000 0.04487 0.04402 1.48827 A21 1.88100 0.00069 0.00000 0.03624 0.03483 1.91583 A22 1.86591 0.00169 0.00000 0.03460 0.03719 1.90311 A23 2.14294 0.00104 0.00000 -0.01609 -0.02004 2.12290 A24 1.89987 0.00911 0.00000 0.03461 0.03305 1.93292 A25 1.84517 0.00252 0.00000 -0.02817 -0.02809 1.81707 A26 1.64489 -0.00381 0.00000 0.00137 0.00180 1.64668 A27 1.69527 -0.00555 0.00000 -0.03766 -0.03811 1.65716 A28 2.00733 0.00330 0.00000 0.01275 0.01253 2.01986 A29 2.14650 0.00021 0.00000 0.00463 0.00280 2.14930 A30 1.99702 0.00003 0.00000 0.01941 0.01887 2.01588 D1 0.12142 -0.00079 0.00000 -0.00827 -0.00826 0.11316 D2 3.12338 -0.00310 0.00000 -0.00984 -0.00953 3.11385 D3 -2.87509 0.00094 0.00000 0.01442 0.01396 -2.86113 D4 0.12687 -0.00138 0.00000 0.01286 0.01268 0.13955 D5 0.03945 0.00032 0.00000 0.01452 0.01472 0.05417 D6 -2.01219 0.00159 0.00000 0.04859 0.04898 -1.96321 D7 2.59915 0.00644 0.00000 0.00111 0.00085 2.60000 D8 3.03536 -0.00139 0.00000 -0.00837 -0.00770 3.02766 D9 0.98371 -0.00012 0.00000 0.02570 0.02656 1.01027 D10 -0.68813 0.00474 0.00000 -0.02178 -0.02156 -0.70970 D11 -3.02388 0.00334 0.00000 0.02033 0.02037 -3.00351 D12 -0.93327 0.00195 0.00000 0.01453 0.01426 -0.91901 D13 0.68626 -0.00376 0.00000 -0.07608 -0.07723 0.60903 D14 -0.02339 0.00113 0.00000 0.01884 0.01918 -0.00422 D15 2.06722 -0.00026 0.00000 0.01304 0.01307 2.08029 D16 -2.59644 -0.00597 0.00000 -0.07757 -0.07842 -2.67486 D17 0.42762 0.00110 0.00000 0.01858 0.01917 0.44679 D18 2.47791 0.00384 0.00000 0.02615 0.02674 2.50465 D19 -1.79321 0.00243 0.00000 0.04083 0.04104 -1.75217 D20 2.60463 0.00141 0.00000 0.02249 0.02249 2.62712 D21 -1.62826 0.00415 0.00000 0.03006 0.03006 -1.59820 D22 0.38381 0.00274 0.00000 0.04474 0.04436 0.42817 D23 -1.64684 -0.00191 0.00000 0.00055 -0.00017 -1.64701 D24 0.40345 0.00083 0.00000 0.00812 0.00740 0.41085 D25 2.41552 -0.00058 0.00000 0.02279 0.02170 2.43722 D26 1.34181 -0.00230 0.00000 -0.10535 -0.10337 1.23845 D27 -3.10233 -0.00192 0.00000 -0.04271 -0.04380 3.13706 D28 -1.22546 0.00692 0.00000 0.00576 0.00557 -1.21989 D29 -0.83338 -0.00384 0.00000 -0.09107 -0.08933 -0.92271 D30 1.00566 -0.00346 0.00000 -0.02844 -0.02976 0.97590 D31 2.88253 0.00538 0.00000 0.02004 0.01961 2.90214 D32 -2.84582 -0.00214 0.00000 -0.09174 -0.08960 -2.93542 D33 -1.00678 -0.00175 0.00000 -0.02910 -0.03003 -1.03681 D34 0.87009 0.00708 0.00000 0.01937 0.01934 0.88943 D35 0.42444 -0.00228 0.00000 -0.00821 -0.00846 0.41598 D36 -1.36425 -0.00048 0.00000 0.00041 -0.00001 -1.36426 D37 2.33838 -0.00743 0.00000 -0.07714 -0.07781 2.26057 D38 -2.12226 0.01103 0.00000 0.13705 0.13768 -1.98458 D39 2.37223 0.01283 0.00000 0.14567 0.14613 2.51837 D40 -0.20832 0.00589 0.00000 0.06812 0.06833 -0.13999 D41 1.96465 -0.00188 0.00000 0.06397 0.06462 2.02928 D42 0.17596 -0.00008 0.00000 0.07259 0.07308 0.24904 D43 -2.40459 -0.00702 0.00000 -0.00497 -0.00473 -2.40932 Item Value Threshold Converged? Maximum Force 0.012832 0.000450 NO RMS Force 0.004027 0.000300 NO Maximum Displacement 0.192776 0.001800 NO RMS Displacement 0.048532 0.001200 NO Predicted change in Energy=-8.936025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803319 0.704465 -0.275728 2 1 0 -4.886221 0.685866 -0.177650 3 6 0 -3.128938 1.907210 0.004524 4 1 0 -3.722896 2.725284 0.410095 5 6 0 -1.773319 2.060815 -0.048246 6 1 0 -1.363206 2.997740 0.315990 7 6 0 -3.125550 -0.499760 -0.480000 8 1 0 -3.727746 -1.399429 -0.582887 9 6 0 -1.986939 -0.779751 1.361733 10 1 0 -2.590963 -1.028845 2.230426 11 1 0 -1.634502 -1.701752 0.897073 12 6 0 -0.965965 0.158126 1.429651 13 1 0 -0.091254 -0.052567 0.822070 14 1 0 -0.791385 0.782092 2.298300 15 1 0 -2.207626 -0.509537 -1.056663 16 1 0 -1.182348 1.532105 -0.785495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087493 0.000000 3 C 1.407098 2.147769 0.000000 4 H 2.135539 2.420329 1.089274 0.000000 5 C 2.452007 3.405494 1.365314 2.110082 0.000000 6 H 3.400499 4.242650 2.098589 2.377230 1.085674 7 C 1.396874 2.144081 2.455255 3.398529 2.927711 8 H 2.127541 2.419656 3.411376 4.242558 4.009853 9 C 2.860667 3.594936 3.219618 4.025472 3.178442 10 H 3.279479 3.742629 3.723504 4.323004 3.925162 11 H 3.445158 4.174856 4.006818 4.919063 3.881986 12 C 3.355202 4.269699 3.125497 3.902622 2.540910 13 H 3.944324 4.953426 3.706296 4.590751 2.837812 14 H 3.962751 4.786154 3.462868 3.991876 2.847035 15 H 2.151720 3.062110 2.795639 3.861539 2.795038 16 H 2.795414 3.847631 2.134021 3.050818 1.082736 6 7 8 9 10 6 H 0.000000 7 C 3.996494 0.000000 8 H 5.072882 1.087488 0.000000 9 C 3.968886 2.183303 2.682529 0.000000 10 H 4.624483 2.812850 3.056852 1.086977 0.000000 11 H 4.743046 2.358886 2.581347 1.090966 1.773542 12 C 3.075946 2.956922 3.755493 1.388025 2.165816 13 H 3.343403 3.332015 4.124563 2.100870 3.030698 14 H 3.027479 3.848431 4.656447 2.178500 2.553934 15 H 3.859820 1.084076 1.824044 2.443432 3.349863 16 H 1.842299 2.828045 3.887672 3.256169 4.199815 11 12 13 14 15 11 H 0.000000 12 C 2.046883 0.000000 13 H 2.259879 1.085664 0.000000 14 H 2.973847 1.083680 1.834691 0.000000 15 H 2.359435 2.858191 2.866617 3.863913 0.000000 16 H 3.673325 2.615628 2.507177 3.197682 2.300659 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 1.202706 -0.929337 -0.223244 2 1 0 1.752741 -1.617096 -0.861279 3 6 0 1.470717 0.447114 -0.339348 4 1 0 2.139637 0.755586 -1.141787 5 6 0 0.832600 1.419350 0.375947 6 1 0 1.033344 2.451119 0.104209 7 6 0 0.132305 -1.419264 0.528733 8 1 0 -0.066448 -2.487135 0.476003 9 6 0 -1.616605 -0.465963 -0.365327 10 1 0 -1.874096 -0.835982 -1.354419 11 1 0 -2.187765 -1.019334 0.381509 12 6 0 -1.611695 0.891197 -0.074279 13 1 0 -1.939453 1.160069 0.925195 14 1 0 -1.735933 1.659388 -0.828474 15 1 0 -0.103517 -0.968811 1.486178 16 1 0 0.521327 1.243613 1.397975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3634225 3.2122883 2.1438553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1834266340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998482 0.004129 0.003711 0.054798 Ang= 6.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527549060 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003411972 -0.004238261 -0.003860703 2 1 -0.000040951 -0.001349053 0.006262748 3 6 -0.012329984 -0.000823760 -0.002404675 4 1 -0.000376482 -0.000517460 0.002530705 5 6 0.008278805 0.004249436 0.000542274 6 1 0.004945360 -0.000632280 -0.000668519 7 6 -0.011707562 0.008514754 0.002346642 8 1 0.001431064 -0.001721448 -0.000699852 9 6 0.026135520 -0.022187905 -0.002982130 10 1 -0.012534606 0.012806855 -0.003935268 11 1 -0.006622220 -0.001507109 -0.003466888 12 6 -0.004336071 -0.000097182 0.001224166 13 1 0.001290358 0.007094563 -0.002413314 14 1 -0.004880130 0.005653022 -0.001877195 15 1 0.003945179 -0.001016449 0.005153267 16 1 0.003389749 -0.004227724 0.004248740 ------------------------------------------------------------------- Cartesian Forces: Max 0.026135520 RMS 0.007057277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013513740 RMS 0.003411917 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05180 -0.00109 0.00202 0.00211 0.01070 Eigenvalues --- 0.01265 0.01577 0.02215 0.02226 0.02505 Eigenvalues --- 0.03046 0.03233 0.03290 0.04183 0.04233 Eigenvalues --- 0.04346 0.04652 0.05297 0.05473 0.06160 Eigenvalues --- 0.07089 0.07751 0.09176 0.09647 0.10687 Eigenvalues --- 0.11039 0.15850 0.17760 0.24123 0.26923 Eigenvalues --- 0.36144 0.37936 0.38888 0.39491 0.39607 Eigenvalues --- 0.39658 0.39712 0.39767 0.39771 0.39807 Eigenvalues --- 0.40443 0.57553 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D16 R14 1 0.71549 0.55954 -0.12882 -0.11979 -0.11580 D7 D10 D13 R3 D41 1 0.11160 0.10762 -0.10642 -0.09394 -0.08720 RFO step: Lambda0=1.677737204D-04 Lambda=-2.48091396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.06099495 RMS(Int)= 0.00647697 Iteration 2 RMS(Cart)= 0.00536523 RMS(Int)= 0.00266263 Iteration 3 RMS(Cart)= 0.00006068 RMS(Int)= 0.00266154 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00266154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00063 0.00000 0.00227 0.00227 2.05733 R2 2.65903 0.00141 0.00000 -0.00360 -0.00385 2.65518 R3 2.63971 -0.00507 0.00000 -0.03176 -0.03190 2.60781 R4 2.05843 0.00076 0.00000 0.00035 0.00035 2.05878 R5 2.58007 0.01351 0.00000 0.11976 0.11970 2.69977 R6 2.05163 0.00110 0.00000 0.00182 0.00182 2.05345 R7 4.80162 -0.00719 0.00000 -0.09123 -0.09167 4.70995 R8 2.04607 0.00102 0.00000 -0.00028 -0.00028 2.04579 R9 2.05505 0.00070 0.00000 0.00122 0.00122 2.05628 R10 4.12584 -0.00496 0.00000 0.00852 0.00922 4.13506 R11 2.04861 0.00061 0.00000 0.00002 0.00002 2.04863 R12 2.05409 0.00089 0.00000 -0.00132 -0.00132 2.05277 R13 2.06163 0.00061 0.00000 -0.00519 -0.00519 2.05644 R14 2.62299 0.00288 0.00000 -0.01916 -0.01901 2.60397 R15 2.05161 0.00101 0.00000 0.00146 0.00146 2.05307 R16 2.04786 0.00096 0.00000 -0.00093 -0.00093 2.04693 A1 2.06452 -0.00086 0.00000 -0.00580 -0.00527 2.05925 A2 2.07328 -0.00126 0.00000 -0.00113 -0.00098 2.07230 A3 2.13349 0.00188 0.00000 0.00060 -0.00089 2.13260 A4 2.04292 -0.00088 0.00000 0.00935 0.00982 2.05274 A5 2.17043 0.00121 0.00000 -0.01070 -0.01213 2.15829 A6 2.06156 -0.00057 0.00000 -0.00218 -0.00156 2.06000 A7 2.04788 0.00213 0.00000 0.01388 0.01358 2.06146 A8 1.78110 -0.00367 0.00000 -0.02030 -0.02005 1.76105 A9 2.10984 0.00239 0.00000 0.01220 0.01046 2.12030 A10 1.90822 0.00033 0.00000 0.00097 0.00112 1.90934 A11 2.03048 -0.00156 0.00000 0.00568 0.00492 2.03540 A12 1.42727 -0.00312 0.00000 -0.05069 -0.05056 1.37670 A13 2.04693 0.00098 0.00000 0.01902 0.01917 2.06610 A14 1.81341 -0.00013 0.00000 0.00605 0.00699 1.82040 A15 2.09025 0.00174 0.00000 0.01378 0.01299 2.10323 A16 1.83641 -0.00056 0.00000 -0.01975 -0.02089 1.81552 A17 1.99445 -0.00025 0.00000 -0.00540 -0.00634 1.98811 A18 1.57678 -0.00377 0.00000 -0.03727 -0.03675 1.54003 A19 1.99736 -0.00858 0.00000 -0.16205 -0.16881 1.82855 A20 1.48827 -0.00172 0.00000 0.04082 0.04159 1.52986 A21 1.91583 0.00180 0.00000 -0.00745 -0.01144 1.90438 A22 1.90311 0.00122 0.00000 0.08048 0.08098 1.98409 A23 2.12290 0.00088 0.00000 -0.00378 -0.02257 2.10033 A24 1.93292 0.00632 0.00000 0.08192 0.07947 2.01239 A25 1.81707 0.00287 0.00000 0.04407 0.04477 1.86184 A26 1.64668 -0.00389 0.00000 -0.02908 -0.02948 1.61720 A27 1.65716 -0.00454 0.00000 -0.10870 -0.10912 1.54804 A28 2.01986 0.00287 0.00000 0.02339 0.02300 2.04286 A29 2.14930 0.00001 0.00000 0.01007 0.00956 2.15886 A30 2.01588 -0.00043 0.00000 0.00978 0.00569 2.02157 D1 0.11316 -0.00124 0.00000 -0.04453 -0.04389 0.06927 D2 3.11385 -0.00335 0.00000 -0.07441 -0.07345 3.04040 D3 -2.86113 0.00053 0.00000 -0.00021 0.00000 -2.86113 D4 0.13955 -0.00157 0.00000 -0.03009 -0.02956 0.11000 D5 0.05417 0.00075 0.00000 0.04893 0.04930 0.10347 D6 -1.96321 0.00102 0.00000 0.05932 0.06036 -1.90286 D7 2.60000 0.00504 0.00000 0.09569 0.09594 2.69594 D8 3.02766 -0.00100 0.00000 0.00397 0.00470 3.03236 D9 1.01027 -0.00073 0.00000 0.01436 0.01575 1.02603 D10 -0.70970 0.00329 0.00000 0.05072 0.05133 -0.65836 D11 -3.00351 0.00295 0.00000 0.00820 0.00806 -2.99545 D12 -0.91901 0.00189 0.00000 0.00237 0.00226 -0.91675 D13 0.60903 -0.00351 0.00000 -0.06713 -0.06760 0.54142 D14 -0.00422 0.00080 0.00000 -0.02113 -0.02077 -0.02498 D15 2.08029 -0.00026 0.00000 -0.02696 -0.02657 2.05372 D16 -2.67486 -0.00566 0.00000 -0.09646 -0.09643 -2.77129 D17 0.44679 0.00069 0.00000 0.04620 0.04593 0.49272 D18 2.50465 0.00308 0.00000 0.07107 0.06994 2.57459 D19 -1.75217 0.00155 0.00000 0.06326 0.06461 -1.68755 D20 2.62712 0.00124 0.00000 0.05128 0.05090 2.67802 D21 -1.59820 0.00364 0.00000 0.07615 0.07491 -1.52329 D22 0.42817 0.00210 0.00000 0.06834 0.06959 0.49776 D23 -1.64701 -0.00141 0.00000 0.04109 0.04049 -1.60652 D24 0.41085 0.00099 0.00000 0.06596 0.06450 0.47535 D25 2.43722 -0.00055 0.00000 0.05815 0.05918 2.49640 D26 1.23845 -0.00237 0.00000 -0.15745 -0.15135 1.08710 D27 3.13706 -0.00238 0.00000 -0.06133 -0.06229 3.07476 D28 -1.21989 0.00382 0.00000 0.03987 0.03619 -1.18370 D29 -0.92271 -0.00316 0.00000 -0.17268 -0.16654 -1.08926 D30 0.97590 -0.00317 0.00000 -0.07655 -0.07749 0.89840 D31 2.90214 0.00303 0.00000 0.02464 0.02100 2.92313 D32 -2.93542 -0.00168 0.00000 -0.15304 -0.14738 -3.08280 D33 -1.03681 -0.00169 0.00000 -0.05691 -0.05833 -1.09514 D34 0.88943 0.00451 0.00000 0.04428 0.04016 0.92959 D35 0.41598 -0.00334 0.00000 -0.06085 -0.06036 0.35562 D36 -1.36426 -0.00140 0.00000 -0.05939 -0.05975 -1.42401 D37 2.26057 -0.00698 0.00000 -0.16189 -0.16213 2.09844 D38 -1.98458 0.00768 0.00000 0.22619 0.22791 -1.75667 D39 2.51837 0.00962 0.00000 0.22764 0.22852 2.74689 D40 -0.13999 0.00404 0.00000 0.12515 0.12614 -0.01385 D41 2.02928 -0.00220 0.00000 0.01327 0.01331 2.04259 D42 0.24904 -0.00026 0.00000 0.01472 0.01393 0.26297 D43 -2.40932 -0.00584 0.00000 -0.08777 -0.08845 -2.49777 Item Value Threshold Converged? Maximum Force 0.013514 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.210197 0.001800 NO RMS Displacement 0.063389 0.001200 NO Predicted change in Energy=-1.612651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812279 0.685722 -0.249814 2 1 0 -4.886312 0.644647 -0.076565 3 6 0 -3.145913 1.892036 0.023974 4 1 0 -3.728720 2.703547 0.458376 5 6 0 -1.727264 2.046288 -0.044631 6 1 0 -1.295106 2.975218 0.317463 7 6 0 -3.133066 -0.491851 -0.487236 8 1 0 -3.708948 -1.409339 -0.590252 9 6 0 -1.950606 -0.808919 1.326431 10 1 0 -2.684443 -0.917614 2.119951 11 1 0 -1.627941 -1.755284 0.896890 12 6 0 -0.977715 0.163631 1.406516 13 1 0 -0.074068 0.007615 0.823916 14 1 0 -0.893991 0.863536 2.228964 15 1 0 -2.206753 -0.488928 -1.050422 16 1 0 -1.129052 1.471754 -0.740365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088692 0.000000 3 C 1.405061 2.143613 0.000000 4 H 2.140125 2.421828 1.089458 0.000000 5 C 2.498104 3.456183 1.428659 2.165832 0.000000 6 H 3.449602 4.299253 2.164464 2.452781 1.086638 7 C 1.379991 2.129353 2.438117 3.385196 2.935017 8 H 2.125054 2.422585 3.404902 4.244507 4.020712 9 C 2.860825 3.563652 3.228050 4.031454 3.175200 10 H 3.075465 3.480455 3.535563 4.118756 3.792930 11 H 3.470558 4.162242 4.045882 4.948408 3.917688 12 C 3.324268 4.208091 3.098369 3.862404 2.492398 13 H 3.948030 4.937040 3.691502 4.556111 2.764710 14 H 3.833061 4.615409 3.315259 3.815273 2.694899 15 H 2.144408 3.068130 2.775849 3.845094 2.769267 16 H 2.838696 3.904067 2.197403 3.116499 1.082586 6 7 8 9 10 6 H 0.000000 7 C 4.005771 0.000000 8 H 5.086739 1.088134 0.000000 9 C 3.970816 2.188180 2.669446 0.000000 10 H 4.509252 2.679545 2.938810 1.086280 0.000000 11 H 4.777464 2.403637 2.581058 1.088221 1.820375 12 C 3.031797 2.943042 3.731079 1.377964 2.142662 13 H 3.248707 3.365421 4.149696 2.107283 3.057746 14 H 2.876443 3.772038 4.586711 2.174421 2.527864 15 H 3.834385 1.084086 1.820852 2.411935 3.234690 16 H 1.845800 2.817072 3.870283 3.185602 4.038530 11 12 13 14 15 11 H 0.000000 12 C 2.089198 0.000000 13 H 2.351097 1.086436 0.000000 14 H 3.028419 1.083188 1.838215 0.000000 15 H 2.393889 2.823634 2.882367 3.782442 0.000000 16 H 3.652844 2.518568 2.388236 3.040081 2.258727 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 1.200889 -0.933114 -0.214164 2 1 0 1.714042 -1.617636 -0.887479 3 6 0 1.471027 0.440135 -0.338299 4 1 0 2.130608 0.753983 -1.146612 5 6 0 0.781158 1.452503 0.396723 6 1 0 0.963034 2.490757 0.132654 7 6 0 0.150378 -1.410200 0.542931 8 1 0 -0.065873 -2.476232 0.513818 9 6 0 -1.621515 -0.485286 -0.347609 10 1 0 -1.650334 -0.864950 -1.364974 11 1 0 -2.220619 -1.064564 0.352203 12 6 0 -1.588733 0.871962 -0.111841 13 1 0 -1.933881 1.213014 0.860218 14 1 0 -1.577117 1.618130 -0.896948 15 1 0 -0.113285 -0.933818 1.480366 16 1 0 0.394195 1.265318 1.390309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3174109 3.2740133 2.1655118 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3728955724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.005031 0.007053 -0.004331 Ang= 1.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536351261 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269501 0.006208801 0.001854458 2 1 0.000433738 -0.000485862 0.003523310 3 6 0.039565421 0.006229655 -0.004992723 4 1 0.001410345 0.000118746 0.000526673 5 6 -0.042487584 -0.005414845 0.005111887 6 1 0.002068652 -0.001086939 -0.000566285 7 6 -0.001895845 -0.006418805 -0.002897238 8 1 0.000808786 -0.000796191 -0.000465106 9 6 0.008079116 -0.010580450 0.001999092 10 1 -0.004941949 0.003806957 -0.003577062 11 1 -0.004477046 -0.000836045 -0.001796201 12 6 0.003085728 0.004308217 -0.001613041 13 1 0.001742890 0.003786446 0.000568901 14 1 -0.003711739 0.002184638 -0.001090662 15 1 0.001796320 -0.000068727 0.002396000 16 1 -0.000207332 -0.000955594 0.001017999 ------------------------------------------------------------------- Cartesian Forces: Max 0.042487584 RMS 0.009065709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039270102 RMS 0.004660119 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05208 0.00116 0.00183 0.00458 0.01074 Eigenvalues --- 0.01253 0.01607 0.02150 0.02355 0.02397 Eigenvalues --- 0.02968 0.03091 0.03440 0.04051 0.04217 Eigenvalues --- 0.04342 0.04573 0.05214 0.05409 0.06030 Eigenvalues --- 0.07010 0.07726 0.09131 0.09260 0.10612 Eigenvalues --- 0.10963 0.15715 0.17892 0.25369 0.30411 Eigenvalues --- 0.36118 0.37886 0.38880 0.39490 0.39606 Eigenvalues --- 0.39660 0.39712 0.39769 0.39786 0.39805 Eigenvalues --- 0.40424 0.57429 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D16 D7 1 -0.71487 -0.54928 0.13715 0.12505 -0.12000 R14 D10 D13 D39 R3 1 0.11584 -0.11346 0.11109 -0.09791 0.09487 RFO step: Lambda0=3.598285600D-05 Lambda=-1.60809437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.06645082 RMS(Int)= 0.00271836 Iteration 2 RMS(Cart)= 0.00249057 RMS(Int)= 0.00107037 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00107037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00015 0.00000 -0.00028 -0.00028 2.05705 R2 2.65518 0.00138 0.00000 0.00516 0.00489 2.66007 R3 2.60781 0.00562 0.00000 0.00844 0.00792 2.61572 R4 2.05878 -0.00046 0.00000 -0.00028 -0.00028 2.05850 R5 2.69977 -0.03927 0.00000 -0.13917 -0.13894 2.56083 R6 2.05345 -0.00030 0.00000 0.00012 0.00012 2.05357 R7 4.70995 -0.00317 0.00000 -0.18284 -0.18252 4.52743 R8 2.04579 -0.00026 0.00000 -0.00038 -0.00038 2.04541 R9 2.05628 0.00029 0.00000 -0.00075 -0.00075 2.05552 R10 4.13506 -0.00273 0.00000 0.00905 0.00895 4.14401 R11 2.04863 0.00029 0.00000 0.00028 0.00028 2.04891 R12 2.05277 0.00034 0.00000 -0.00230 -0.00230 2.05047 R13 2.05644 0.00011 0.00000 -0.00182 -0.00182 2.05462 R14 2.60397 0.00539 0.00000 0.00271 0.00287 2.60684 R15 2.05307 0.00060 0.00000 0.00135 0.00135 2.05442 R16 2.04693 0.00030 0.00000 -0.00061 -0.00061 2.04631 A1 2.05925 -0.00010 0.00000 0.00332 0.00359 2.06283 A2 2.07230 -0.00001 0.00000 0.00679 0.00721 2.07951 A3 2.13260 0.00010 0.00000 -0.01509 -0.01614 2.11647 A4 2.05274 -0.00051 0.00000 -0.00823 -0.00824 2.04450 A5 2.15829 0.00380 0.00000 0.00664 0.00646 2.16475 A6 2.06000 -0.00334 0.00000 -0.00212 -0.00223 2.05777 A7 2.06146 -0.00116 0.00000 0.01862 0.01830 2.07977 A8 1.76105 0.00370 0.00000 0.01542 0.01510 1.77615 A9 2.12030 0.00171 0.00000 0.03026 0.03027 2.15057 A10 1.90934 -0.00233 0.00000 -0.04007 -0.03984 1.86951 A11 2.03540 -0.00033 0.00000 -0.02966 -0.03103 2.00437 A12 1.37670 -0.00178 0.00000 -0.02714 -0.02705 1.34965 A13 2.06610 0.00299 0.00000 0.02843 0.02871 2.09481 A14 1.82040 -0.00357 0.00000 -0.03653 -0.03659 1.78381 A15 2.10323 -0.00111 0.00000 -0.02145 -0.02221 2.08102 A16 1.81552 -0.00007 0.00000 0.01200 0.01245 1.82796 A17 1.98811 -0.00043 0.00000 0.00774 0.00777 1.99588 A18 1.54003 0.00068 0.00000 -0.00551 -0.00642 1.53361 A19 1.82855 -0.00124 0.00000 -0.12673 -0.12659 1.70196 A20 1.52986 -0.00192 0.00000 0.03411 0.03468 1.56454 A21 1.90438 -0.00236 0.00000 -0.02305 -0.02395 1.88043 A22 1.98409 -0.00071 0.00000 0.02091 0.01974 2.00383 A23 2.10033 -0.00049 0.00000 0.02480 0.01731 2.11764 A24 2.01239 0.00495 0.00000 0.03586 0.03475 2.04714 A25 1.86184 -0.00128 0.00000 0.02647 0.02610 1.88794 A26 1.61720 0.00113 0.00000 0.01650 0.01632 1.63352 A27 1.54804 -0.00247 0.00000 -0.07579 -0.07638 1.47166 A28 2.04286 0.00156 0.00000 0.01949 0.01862 2.06148 A29 2.15886 0.00003 0.00000 -0.01249 -0.01216 2.14669 A30 2.02157 -0.00063 0.00000 0.00528 0.00516 2.02674 D1 0.06927 -0.00033 0.00000 -0.04193 -0.04215 0.02712 D2 3.04040 -0.00102 0.00000 -0.06800 -0.06839 2.97201 D3 -2.86113 -0.00027 0.00000 -0.01560 -0.01587 -2.87700 D4 0.11000 -0.00096 0.00000 -0.04167 -0.04211 0.06789 D5 0.10347 0.00042 0.00000 0.05884 0.05870 0.16217 D6 -1.90286 0.00147 0.00000 0.05474 0.05467 -1.84819 D7 2.69594 0.00323 0.00000 0.09105 0.09073 2.78667 D8 3.03236 0.00036 0.00000 0.03189 0.03172 3.06408 D9 1.02603 0.00140 0.00000 0.02778 0.02769 1.05372 D10 -0.65836 0.00316 0.00000 0.06410 0.06375 -0.59462 D11 -2.99545 0.00039 0.00000 0.01021 0.01044 -2.98501 D12 -0.91675 -0.00046 0.00000 -0.01901 -0.01895 -0.93570 D13 0.54142 -0.00014 0.00000 -0.03808 -0.03812 0.50330 D14 -0.02498 -0.00005 0.00000 -0.01651 -0.01652 -0.04151 D15 2.05372 -0.00089 0.00000 -0.04574 -0.04591 2.00781 D16 -2.77129 -0.00058 0.00000 -0.06480 -0.06509 -2.83638 D17 0.49272 0.00108 0.00000 0.05807 0.05840 0.55112 D18 2.57459 0.00288 0.00000 0.09082 0.09132 2.66590 D19 -1.68755 0.00215 0.00000 0.09298 0.09345 -1.59411 D20 2.67802 0.00070 0.00000 0.06910 0.06869 2.74672 D21 -1.52329 0.00250 0.00000 0.10185 0.10161 -1.42168 D22 0.49776 0.00176 0.00000 0.10402 0.10374 0.60149 D23 -1.60652 -0.00005 0.00000 0.03177 0.03209 -1.57443 D24 0.47535 0.00174 0.00000 0.06451 0.06500 0.54035 D25 2.49640 0.00101 0.00000 0.06668 0.06713 2.56353 D26 1.08710 0.00148 0.00000 -0.03157 -0.02909 1.05801 D27 3.07476 0.00014 0.00000 -0.00980 -0.00982 3.06495 D28 -1.18370 0.00442 0.00000 0.03803 0.03626 -1.14743 D29 -1.08926 -0.00017 0.00000 -0.05218 -0.04991 -1.13917 D30 0.89840 -0.00152 0.00000 -0.03041 -0.03064 0.86777 D31 2.92313 0.00277 0.00000 0.01742 0.01544 2.93857 D32 -3.08280 0.00010 0.00000 -0.05969 -0.05724 -3.14004 D33 -1.09514 -0.00124 0.00000 -0.03792 -0.03796 -1.13310 D34 0.92959 0.00304 0.00000 0.00991 0.00812 0.93771 D35 0.35562 0.00185 0.00000 -0.03609 -0.03544 0.32018 D36 -1.42401 0.00060 0.00000 -0.07941 -0.07946 -1.50346 D37 2.09844 -0.00222 0.00000 -0.11853 -0.11843 1.98002 D38 -1.75667 0.00603 0.00000 0.14106 0.14258 -1.61409 D39 2.74689 0.00479 0.00000 0.09774 0.09857 2.84546 D40 -0.01385 0.00196 0.00000 0.05862 0.05960 0.04575 D41 2.04259 0.00038 0.00000 0.00666 0.00672 2.04932 D42 0.26297 -0.00087 0.00000 -0.03666 -0.03729 0.22568 D43 -2.49777 -0.00370 0.00000 -0.07578 -0.07626 -2.57403 Item Value Threshold Converged? Maximum Force 0.039270 0.000450 NO RMS Force 0.004660 0.000300 NO Maximum Displacement 0.242948 0.001800 NO RMS Displacement 0.066794 0.001200 NO Predicted change in Energy=-9.399305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798767 0.680780 -0.212097 2 1 0 -4.857332 0.644651 0.039025 3 6 0 -3.094465 1.872024 0.045542 4 1 0 -3.649104 2.686860 0.509238 5 6 0 -1.747252 1.990295 -0.040577 6 1 0 -1.271740 2.900270 0.315444 7 6 0 -3.134220 -0.498142 -0.502747 8 1 0 -3.694373 -1.422193 -0.627348 9 6 0 -1.935044 -0.812442 1.306142 10 1 0 -2.756919 -0.879178 2.011432 11 1 0 -1.596901 -1.766017 0.908043 12 6 0 -1.008560 0.207034 1.378664 13 1 0 -0.067767 0.082992 0.848177 14 1 0 -1.022554 0.962532 2.154305 15 1 0 -2.206302 -0.458857 -1.062201 16 1 0 -1.140876 1.391450 -0.707846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088544 0.000000 3 C 1.407650 2.148066 0.000000 4 H 2.137073 2.418995 1.089310 0.000000 5 C 2.439869 3.389645 1.355134 2.098699 0.000000 6 H 3.404452 4.245079 2.110086 2.394777 1.086700 7 C 1.384181 2.137430 2.433081 3.381339 2.886104 8 H 2.146120 2.463406 3.415338 4.263590 3.972488 9 C 2.829881 3.502638 3.184294 3.977207 3.115166 10 H 2.909123 3.259476 3.398201 3.971047 3.669338 11 H 3.477030 4.146917 4.027647 4.919217 3.877159 12 C 3.246569 4.098682 2.983355 3.725307 2.395815 13 H 3.924524 4.889798 3.606350 4.440831 2.692277 14 H 3.658770 4.391012 3.093036 3.546592 2.529623 15 H 2.134805 3.075449 2.729273 3.800872 2.693100 16 H 2.795568 3.863621 2.148268 3.074180 1.082384 6 7 8 9 10 6 H 0.000000 7 C 3.960741 0.000000 8 H 5.043976 1.087736 0.000000 9 C 3.899447 2.192917 2.684291 0.000000 10 H 4.400723 2.570727 2.852515 1.085064 0.000000 11 H 4.714991 2.441553 2.622027 1.087257 1.830188 12 C 2.907442 2.924963 3.727205 1.379480 2.153372 13 H 3.109728 3.400859 4.194643 2.120910 3.083905 14 H 2.682971 3.694946 4.534658 2.168537 2.533837 15 H 3.749006 1.084234 1.825232 2.409907 3.150724 16 H 1.827782 2.754277 3.800450 3.089336 3.893818 11 12 13 14 15 11 H 0.000000 12 C 2.112004 0.000000 13 H 2.400140 1.087150 0.000000 14 H 3.054181 1.082863 1.841515 0.000000 15 H 2.441700 2.799253 2.918300 3.710460 0.000000 16 H 3.576123 2.402888 2.298877 2.896529 2.164332 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 1.169594 -0.928293 -0.236303 2 1 0 1.639937 -1.581503 -0.969121 3 6 0 1.430709 0.452854 -0.312005 4 1 0 2.073618 0.793334 -1.122770 5 6 0 0.769674 1.390317 0.409511 6 1 0 0.930025 2.441458 0.185220 7 6 0 0.139449 -1.422886 0.544808 8 1 0 -0.090686 -2.485928 0.532654 9 6 0 -1.619387 -0.461251 -0.344371 10 1 0 -1.521277 -0.879515 -1.340761 11 1 0 -2.260043 -1.027615 0.327136 12 6 0 -1.513439 0.896156 -0.122588 13 1 0 -1.889771 1.292615 0.817140 14 1 0 -1.370615 1.614612 -0.920092 15 1 0 -0.107286 -0.922575 1.474526 16 1 0 0.336495 1.193739 1.381759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3815043 3.4290636 2.2499789 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2695226845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.004827 0.003231 0.005481 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541119338 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0099 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 -0.000708482 -0.004147043 -0.001583400 2 1 0.000277349 -0.000335067 0.001101309 3 6 -0.019864309 0.002094859 0.001145014 4 1 -0.000541176 0.000234125 0.000326221 5 6 0.019775529 0.003282803 -0.001303151 6 1 0.001878974 -0.000152452 -0.000401764 7 6 -0.004037060 0.002319071 -0.003861064 8 1 0.000010131 -0.000064163 0.000767323 9 6 0.005722472 -0.003239257 0.000845497 10 1 -0.000179833 0.001379170 -0.000062163 11 1 -0.003047766 -0.000519677 -0.001618855 12 6 0.001674097 -0.000426631 0.003397679 13 1 0.001115663 0.001873225 0.001977361 14 1 -0.001381521 -0.000209746 0.000075875 15 1 0.000705761 -0.001787630 0.000682890 16 1 -0.001399829 -0.000301587 -0.001488772 ------------------------------------------------------------------- Cartesian Forces: Max 0.019864309 RMS 0.004468506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020458237 RMS 0.002484130 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05182 -0.00281 0.00200 0.00659 0.01073 Eigenvalues --- 0.01381 0.01608 0.02220 0.02313 0.02469 Eigenvalues --- 0.02976 0.03042 0.03497 0.03968 0.04190 Eigenvalues --- 0.04345 0.04617 0.05183 0.05379 0.06007 Eigenvalues --- 0.06970 0.07735 0.09005 0.09132 0.10553 Eigenvalues --- 0.10931 0.15609 0.17934 0.25746 0.35296 Eigenvalues --- 0.36174 0.37833 0.38872 0.39490 0.39606 Eigenvalues --- 0.39661 0.39722 0.39768 0.39803 0.39872 Eigenvalues --- 0.40403 0.57519 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D16 D7 1 0.71843 0.52897 -0.14634 -0.13241 0.12945 D10 D13 R14 D39 R3 1 0.12069 -0.11612 -0.11570 0.10879 -0.09534 RFO step: Lambda0=1.475360351D-04 Lambda=-7.10897414D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.09113957 RMS(Int)= 0.01439074 Iteration 2 RMS(Cart)= 0.01353724 RMS(Int)= 0.00139896 Iteration 3 RMS(Cart)= 0.00018862 RMS(Int)= 0.00138665 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00138665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00000 0.00000 0.00054 0.00054 2.05759 R2 2.66007 0.00321 0.00000 -0.00277 -0.00148 2.65860 R3 2.61572 -0.00051 0.00000 0.01136 0.01326 2.62898 R4 2.05850 0.00059 0.00000 -0.00095 -0.00095 2.05755 R5 2.56083 0.02046 0.00000 0.10840 0.10785 2.66868 R6 2.05357 0.00056 0.00000 0.00102 0.00102 2.05459 R7 4.52743 0.00305 0.00000 -0.09759 -0.09860 4.42883 R8 2.04541 0.00030 0.00000 -0.00043 -0.00043 2.04498 R9 2.05552 -0.00004 0.00000 -0.00153 -0.00153 2.05399 R10 4.14401 0.00333 0.00000 -0.01719 -0.01710 4.12691 R11 2.04891 0.00019 0.00000 -0.00093 -0.00093 2.04797 R12 2.05047 0.00001 0.00000 0.00013 0.00013 2.05061 R13 2.05462 0.00010 0.00000 -0.00202 -0.00202 2.05260 R14 2.60684 0.00309 0.00000 0.01301 0.01194 2.61878 R15 2.05442 -0.00021 0.00000 -0.00006 -0.00006 2.05435 R16 2.04631 -0.00007 0.00000 -0.00026 -0.00026 2.04605 A1 2.06283 -0.00110 0.00000 -0.01186 -0.01187 2.05096 A2 2.07951 -0.00092 0.00000 -0.00998 -0.01000 2.06951 A3 2.11647 0.00185 0.00000 0.01311 0.01241 2.12888 A4 2.04450 0.00040 0.00000 0.02209 0.02343 2.06793 A5 2.16475 -0.00152 0.00000 -0.04391 -0.04710 2.11765 A6 2.05777 0.00094 0.00000 0.01657 0.01788 2.07565 A7 2.07977 0.00111 0.00000 0.02227 0.02389 2.10365 A8 1.77615 -0.00161 0.00000 -0.00608 -0.00879 1.76736 A9 2.15057 -0.00087 0.00000 -0.03252 -0.03452 2.11605 A10 1.86951 0.00013 0.00000 -0.02353 -0.02233 1.84718 A11 2.00437 -0.00022 0.00000 -0.00061 -0.00052 2.00386 A12 1.34965 0.00127 0.00000 0.05622 0.05781 1.40747 A13 2.09481 -0.00091 0.00000 0.00387 0.00403 2.09884 A14 1.78381 -0.00016 0.00000 -0.01904 -0.01959 1.76422 A15 2.08102 0.00188 0.00000 0.01175 0.01129 2.09231 A16 1.82796 0.00047 0.00000 0.00067 0.00089 1.82886 A17 1.99588 -0.00031 0.00000 -0.00059 -0.00076 1.99512 A18 1.53361 -0.00148 0.00000 -0.01100 -0.01066 1.52295 A19 1.70196 -0.00202 0.00000 -0.09660 -0.09768 1.60428 A20 1.56454 -0.00235 0.00000 -0.01704 -0.01824 1.54630 A21 1.88043 0.00356 0.00000 0.06563 0.05909 1.93952 A22 2.00383 -0.00004 0.00000 0.08693 0.08541 2.08924 A23 2.11764 -0.00154 0.00000 -0.12787 -0.12661 1.99103 A24 2.04714 0.00191 0.00000 0.07546 0.07529 2.12243 A25 1.88794 -0.00067 0.00000 -0.01759 -0.02356 1.86438 A26 1.63352 -0.00067 0.00000 0.05915 0.06014 1.69366 A27 1.47166 0.00105 0.00000 -0.00503 -0.00301 1.46865 A28 2.06148 0.00129 0.00000 0.01892 0.02075 2.08223 A29 2.14669 -0.00069 0.00000 -0.05333 -0.05500 2.09170 A30 2.02674 -0.00057 0.00000 0.02364 0.02306 2.04980 D1 0.02712 -0.00064 0.00000 -0.06871 -0.06866 -0.04154 D2 2.97201 -0.00160 0.00000 -0.09792 -0.09795 2.87406 D3 -2.87700 0.00034 0.00000 -0.02547 -0.02549 -2.90249 D4 0.06789 -0.00061 0.00000 -0.05468 -0.05478 0.01311 D5 0.16217 -0.00054 0.00000 0.04590 0.04580 0.20797 D6 -1.84819 -0.00055 0.00000 0.05717 0.05708 -1.79111 D7 2.78667 0.00079 0.00000 0.07805 0.07825 2.86492 D8 3.06408 -0.00156 0.00000 0.00204 0.00198 3.06605 D9 1.05372 -0.00156 0.00000 0.01332 0.01326 1.06698 D10 -0.59462 -0.00022 0.00000 0.03420 0.03443 -0.56019 D11 -2.98501 0.00098 0.00000 -0.02467 -0.02442 -3.00943 D12 -0.93570 0.00054 0.00000 -0.04711 -0.04683 -0.98252 D13 0.50330 0.00094 0.00000 0.01259 0.01179 0.51509 D14 -0.04151 -0.00004 0.00000 -0.05357 -0.05330 -0.09481 D15 2.00781 -0.00048 0.00000 -0.07601 -0.07571 1.93210 D16 -2.83638 -0.00008 0.00000 -0.01631 -0.01710 -2.85348 D17 0.55112 -0.00007 0.00000 0.18819 0.18615 0.73726 D18 2.66590 0.00087 0.00000 0.22891 0.22754 2.89344 D19 -1.59411 0.00038 0.00000 0.24783 0.24660 -1.34751 D20 2.74672 0.00042 0.00000 0.19933 0.19847 2.94519 D21 -1.42168 0.00136 0.00000 0.24005 0.23986 -1.18182 D22 0.60149 0.00086 0.00000 0.25897 0.25892 0.86041 D23 -1.57443 0.00047 0.00000 0.21493 0.21368 -1.36076 D24 0.54035 0.00141 0.00000 0.25565 0.25507 0.79542 D25 2.56353 0.00092 0.00000 0.27458 0.27413 2.83766 D26 1.05801 -0.00139 0.00000 -0.05033 -0.05138 1.00663 D27 3.06495 -0.00187 0.00000 0.02977 0.03047 3.09542 D28 -1.14743 -0.00009 0.00000 0.11486 0.11588 -1.03156 D29 -1.13917 -0.00050 0.00000 -0.04585 -0.04704 -1.18621 D30 0.86777 -0.00098 0.00000 0.03426 0.03481 0.90258 D31 2.93857 0.00080 0.00000 0.11934 0.12022 3.05879 D32 -3.14004 0.00019 0.00000 -0.04229 -0.04343 3.09971 D33 -1.13310 -0.00030 0.00000 0.03782 0.03842 -1.09468 D34 0.93771 0.00149 0.00000 0.12290 0.12382 1.06153 D35 0.32018 -0.00137 0.00000 -0.16099 -0.16348 0.15670 D36 -1.50346 -0.00073 0.00000 -0.23158 -0.23267 -1.73613 D37 1.98002 -0.00077 0.00000 -0.19994 -0.20186 1.77816 D38 -1.61409 -0.00061 0.00000 -0.01241 -0.01360 -1.62769 D39 2.84546 0.00003 0.00000 -0.08300 -0.08279 2.76267 D40 0.04575 -0.00001 0.00000 -0.05136 -0.05198 -0.00623 D41 2.04932 -0.00136 0.00000 -0.11307 -0.11338 1.93593 D42 0.22568 -0.00072 0.00000 -0.18366 -0.18257 0.04311 D43 -2.57403 -0.00076 0.00000 -0.15202 -0.15176 -2.72579 Item Value Threshold Converged? Maximum Force 0.020458 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.427850 0.001800 NO RMS Displacement 0.099061 0.001200 NO Predicted change in Energy=-6.531798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.808390 0.678138 -0.167054 2 1 0 -4.835260 0.620945 0.190464 3 6 0 -3.105340 1.874549 0.064462 4 1 0 -3.626635 2.697313 0.551096 5 6 0 -1.700617 1.937899 -0.066166 6 1 0 -1.157842 2.831250 0.232851 7 6 0 -3.159821 -0.501119 -0.519379 8 1 0 -3.722176 -1.425451 -0.623178 9 6 0 -1.885589 -0.816964 1.225858 10 1 0 -2.740427 -0.823664 1.894233 11 1 0 -1.546256 -1.745894 0.776693 12 6 0 -1.026544 0.253457 1.417383 13 1 0 0.002342 0.177906 1.074585 14 1 0 -1.245750 0.990597 2.179530 15 1 0 -2.252136 -0.462330 -1.110222 16 1 0 -1.171737 1.295428 -0.757963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088831 0.000000 3 C 1.406868 2.140099 0.000000 4 H 2.150777 2.429431 1.088807 0.000000 5 C 2.457617 3.409723 1.412205 2.160385 0.000000 6 H 3.438199 4.290763 2.176322 2.492820 1.087240 7 C 1.391195 2.137756 2.446965 3.404967 2.878105 8 H 2.154198 2.467530 3.426855 4.287800 3.963469 9 C 2.805833 3.440957 3.175040 3.979534 3.048412 10 H 2.764934 3.062360 3.280484 3.871261 3.542683 11 H 3.447295 4.094281 4.005699 4.911309 3.782139 12 C 3.229468 4.018295 2.963061 3.671969 2.343638 13 H 4.039007 4.937646 3.681933 4.448699 2.701659 14 H 3.488726 4.120389 2.951772 3.351609 2.479402 15 H 2.147594 3.088333 2.751153 3.825254 2.674944 16 H 2.771670 3.843935 2.179583 3.115356 1.082158 6 7 8 9 10 6 H 0.000000 7 C 3.959602 0.000000 8 H 5.042628 1.086925 0.000000 9 C 3.850343 2.183867 2.676236 0.000000 10 H 4.315456 2.470921 2.768273 1.085135 0.000000 11 H 4.625676 2.415131 2.607096 1.086189 1.877617 12 C 2.839960 2.978473 3.774792 1.385800 2.079656 13 H 3.015755 3.605700 4.396042 2.139377 3.032779 14 H 2.680539 3.629462 4.452543 2.141533 2.367910 15 H 3.721424 1.083740 1.823686 2.391106 3.065247 16 H 1.827746 2.690163 3.731767 2.984515 3.739716 11 12 13 14 15 11 H 0.000000 12 C 2.162866 0.000000 13 H 2.487550 1.087118 0.000000 14 H 3.089764 1.082726 1.854482 0.000000 15 H 2.388776 2.898830 3.204053 3.734471 0.000000 16 H 3.427108 2.416385 2.446538 2.954194 2.093098 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 1.240884 -0.811374 -0.269593 2 1 0 1.698300 -1.389512 -1.070892 3 6 0 1.387643 0.587182 -0.311813 4 1 0 1.980164 1.023118 -1.114546 5 6 0 0.581256 1.434410 0.479556 6 1 0 0.618881 2.513090 0.348686 7 6 0 0.289832 -1.428330 0.536813 8 1 0 0.152852 -2.505805 0.495692 9 6 0 -1.556945 -0.600028 -0.283313 10 1 0 -1.329532 -0.978628 -1.274507 11 1 0 -2.113115 -1.219029 0.414769 12 6 0 -1.566630 0.782909 -0.194811 13 1 0 -2.111346 1.260382 0.615823 14 1 0 -1.352066 1.380484 -1.071829 15 1 0 0.010231 -0.978777 1.482443 16 1 0 0.189394 1.106061 1.433337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3273780 3.4820013 2.2778455 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1398252528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998864 -0.004578 0.004858 -0.047182 Ang= -5.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540030848 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0105 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 0.001687703 -0.000939905 0.000000403 2 1 -0.001158242 -0.000018616 -0.002268539 3 6 0.025978468 -0.001868004 -0.003904751 4 1 0.000761986 0.000032609 -0.000335172 5 6 -0.022814522 -0.001840367 0.003560958 6 1 -0.000933236 -0.000007336 0.000208567 7 6 -0.001213105 0.006526753 0.000392126 8 1 -0.000318989 -0.000206316 0.001538110 9 6 -0.004472653 0.007851162 0.004990262 10 1 -0.000555996 -0.011284117 -0.002212867 11 1 -0.000171198 -0.000804016 0.005170610 12 6 0.001372206 -0.000339295 -0.004832350 13 1 0.000010032 0.004579452 -0.000538415 14 1 0.003675729 -0.002385318 0.002213898 15 1 -0.000858617 -0.000372118 -0.001984284 16 1 -0.000989566 0.001075433 -0.001998558 ------------------------------------------------------------------- Cartesian Forces: Max 0.025978468 RMS 0.005839702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024467701 RMS 0.003270980 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05148 -0.00348 0.00337 0.01027 0.01206 Eigenvalues --- 0.01403 0.01621 0.02240 0.02336 0.02463 Eigenvalues --- 0.03018 0.03249 0.03570 0.03982 0.04272 Eigenvalues --- 0.04360 0.04622 0.05175 0.05420 0.05965 Eigenvalues --- 0.06958 0.07753 0.08916 0.09036 0.10460 Eigenvalues --- 0.10823 0.15572 0.17858 0.25903 0.35698 Eigenvalues --- 0.36734 0.37858 0.38868 0.39490 0.39605 Eigenvalues --- 0.39661 0.39723 0.39766 0.39803 0.39926 Eigenvalues --- 0.40417 0.57286 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.71889 0.52561 -0.15272 0.13472 -0.13207 D10 R14 D13 D39 R3 1 0.12420 -0.11577 -0.11511 0.10602 -0.09859 RFO step: Lambda0=1.004510473D-04 Lambda=-8.74900097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.06846922 RMS(Int)= 0.00384255 Iteration 2 RMS(Cart)= 0.00403525 RMS(Int)= 0.00076247 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00076245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00035 0.00000 0.00037 0.00037 2.05796 R2 2.65860 -0.00105 0.00000 0.00335 0.00295 2.66155 R3 2.62898 -0.00514 0.00000 -0.03716 -0.03772 2.59126 R4 2.05755 -0.00049 0.00000 -0.00046 -0.00046 2.05709 R5 2.66868 -0.02447 0.00000 -0.03516 -0.03501 2.63367 R6 2.05459 -0.00041 0.00000 -0.00035 -0.00035 2.05423 R7 4.42883 0.00048 0.00000 -0.17046 -0.16996 4.25887 R8 2.04498 0.00016 0.00000 0.00101 0.00101 2.04599 R9 2.05399 0.00019 0.00000 -0.00006 -0.00006 2.05393 R10 4.12691 0.00319 0.00000 0.12936 0.12912 4.25604 R11 2.04797 0.00035 0.00000 0.00016 0.00016 2.04813 R12 2.05061 -0.00086 0.00000 -0.00350 -0.00350 2.04711 R13 2.05260 -0.00150 0.00000 0.00173 0.00173 2.05433 R14 2.61878 0.00355 0.00000 -0.00748 -0.00710 2.61168 R15 2.05435 -0.00014 0.00000 -0.00057 -0.00057 2.05378 R16 2.04605 -0.00081 0.00000 0.00100 0.00100 2.04706 A1 2.05096 0.00240 0.00000 0.01309 0.01267 2.06363 A2 2.06951 0.00095 0.00000 0.00696 0.00701 2.07652 A3 2.12888 -0.00320 0.00000 -0.01787 -0.01763 2.11125 A4 2.06793 -0.00106 0.00000 -0.00696 -0.00752 2.06041 A5 2.11765 0.00327 0.00000 -0.00648 -0.00560 2.11205 A6 2.07565 -0.00202 0.00000 0.00961 0.00896 2.08461 A7 2.10365 -0.00099 0.00000 0.00981 0.00919 2.11284 A8 1.76736 0.00270 0.00000 0.01550 0.01467 1.78203 A9 2.11605 -0.00027 0.00000 -0.01534 -0.01525 2.10080 A10 1.84718 -0.00120 0.00000 -0.01325 -0.01251 1.83467 A11 2.00386 0.00044 0.00000 -0.00844 -0.00853 1.99533 A12 1.40747 0.00072 0.00000 0.03233 0.03254 1.44001 A13 2.09884 0.00104 0.00000 0.01282 0.01251 2.11135 A14 1.76422 0.00243 0.00000 0.00146 0.00113 1.76535 A15 2.09231 -0.00173 0.00000 0.00423 0.00445 2.09676 A16 1.82886 -0.00255 0.00000 -0.00378 -0.00277 1.82609 A17 1.99512 0.00005 0.00000 -0.00837 -0.00847 1.98666 A18 1.52295 0.00116 0.00000 -0.01905 -0.01986 1.50310 A19 1.60428 0.00185 0.00000 -0.00209 0.00099 1.60527 A20 1.54630 0.00323 0.00000 0.02884 0.02741 1.57370 A21 1.93952 -0.00582 0.00000 -0.05346 -0.05433 1.88519 A22 2.08924 -0.00470 0.00000 -0.07183 -0.07193 2.01731 A23 1.99103 0.00533 0.00000 0.11902 0.12009 2.11112 A24 2.12243 -0.00074 0.00000 -0.04274 -0.04315 2.07929 A25 1.86438 0.00032 0.00000 0.04617 0.04536 1.90974 A26 1.69366 -0.00210 0.00000 -0.06308 -0.06253 1.63113 A27 1.46865 0.00149 0.00000 0.04762 0.04654 1.51519 A28 2.08223 0.00230 0.00000 0.02401 0.02405 2.10628 A29 2.09170 -0.00038 0.00000 0.00506 0.00371 2.09541 A30 2.04980 -0.00199 0.00000 -0.04302 -0.04232 2.00748 D1 -0.04154 0.00105 0.00000 0.00030 -0.00013 -0.04167 D2 2.87406 0.00176 0.00000 -0.01793 -0.01904 2.85502 D3 -2.90249 0.00023 0.00000 -0.00987 -0.00987 -2.91235 D4 0.01311 0.00094 0.00000 -0.02811 -0.02877 -0.01566 D5 0.20797 -0.00025 0.00000 -0.00842 -0.00869 0.19928 D6 -1.79111 0.00067 0.00000 -0.01093 -0.01214 -1.80325 D7 2.86492 -0.00172 0.00000 0.00965 0.00956 2.87447 D8 3.06605 0.00079 0.00000 0.00275 0.00195 3.06800 D9 1.06698 0.00171 0.00000 0.00024 -0.00150 1.06547 D10 -0.56019 -0.00068 0.00000 0.02082 0.02020 -0.53999 D11 -3.00943 -0.00103 0.00000 -0.02968 -0.02878 -3.03822 D12 -0.98252 -0.00102 0.00000 -0.02977 -0.02872 -1.01124 D13 0.51509 0.00140 0.00000 0.01519 0.01552 0.53061 D14 -0.09481 -0.00019 0.00000 -0.05009 -0.05006 -0.14487 D15 1.93210 -0.00018 0.00000 -0.05019 -0.04999 1.88211 D16 -2.85348 0.00224 0.00000 -0.00522 -0.00575 -2.85923 D17 0.73726 -0.00053 0.00000 0.08040 0.08283 0.82010 D18 2.89344 0.00118 0.00000 0.09488 0.09585 2.98929 D19 -1.34751 -0.00059 0.00000 0.05888 0.05896 -1.28855 D20 2.94519 -0.00085 0.00000 0.09323 0.09480 3.03999 D21 -1.18182 0.00087 0.00000 0.10772 0.10782 -1.07400 D22 0.86041 -0.00090 0.00000 0.07171 0.07093 0.93135 D23 -1.36076 -0.00015 0.00000 0.09289 0.09421 -1.26655 D24 0.79542 0.00156 0.00000 0.10738 0.10722 0.90265 D25 2.83766 -0.00020 0.00000 0.07137 0.07033 2.90799 D26 1.00663 0.00559 0.00000 0.18045 0.18039 1.18703 D27 3.09542 0.00096 0.00000 0.10931 0.10932 -3.07845 D28 -1.03156 0.00027 0.00000 0.06326 0.06246 -0.96909 D29 -1.18621 0.00439 0.00000 0.16703 0.16704 -1.01917 D30 0.90258 -0.00024 0.00000 0.09589 0.09596 0.99854 D31 3.05879 -0.00093 0.00000 0.04984 0.04911 3.10790 D32 3.09971 0.00420 0.00000 0.18108 0.18115 -3.00232 D33 -1.09468 -0.00044 0.00000 0.10993 0.11007 -0.98461 D34 1.06153 -0.00113 0.00000 0.06388 0.06322 1.12474 D35 0.15670 0.00083 0.00000 -0.08409 -0.08416 0.07254 D36 -1.73613 0.00207 0.00000 -0.04915 -0.04959 -1.78572 D37 1.77816 0.00269 0.00000 0.00196 0.00153 1.77969 D38 -1.62769 -0.00086 0.00000 -0.11125 -0.11018 -1.73787 D39 2.76267 0.00038 0.00000 -0.07631 -0.07561 2.68706 D40 -0.00623 0.00099 0.00000 -0.02521 -0.02449 -0.03072 D41 1.93593 0.00046 0.00000 -0.10743 -0.10679 1.82914 D42 0.04311 0.00170 0.00000 -0.07249 -0.07222 -0.02911 D43 -2.72579 0.00232 0.00000 -0.02139 -0.02110 -2.74689 Item Value Threshold Converged? Maximum Force 0.024468 0.000450 NO RMS Force 0.003271 0.000300 NO Maximum Displacement 0.360639 0.001800 NO RMS Displacement 0.068336 0.001200 NO Predicted change in Energy=-5.212211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818225 0.697955 -0.165535 2 1 0 -4.844459 0.659953 0.196928 3 6 0 -3.075659 1.873665 0.058029 4 1 0 -3.573528 2.708058 0.548830 5 6 0 -1.687358 1.880219 -0.064097 6 1 0 -1.105301 2.759490 0.200058 7 6 0 -3.197963 -0.470110 -0.527724 8 1 0 -3.761868 -1.393163 -0.634145 9 6 0 -1.860661 -0.822339 1.249901 10 1 0 -2.708150 -1.014506 1.896690 11 1 0 -1.435636 -1.695429 0.761160 12 6 0 -1.074750 0.301272 1.422776 13 1 0 -0.036824 0.306976 1.100527 14 1 0 -1.318525 1.020265 2.195476 15 1 0 -2.287217 -0.443271 -1.114664 16 1 0 -1.196056 1.213025 -0.761014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089027 0.000000 3 C 1.408431 2.149660 0.000000 4 H 2.147256 2.435946 1.088564 0.000000 5 C 2.438982 3.394771 1.393678 2.149101 0.000000 6 H 3.426885 4.288282 2.164988 2.493277 1.087053 7 C 1.371234 2.124409 2.418955 3.376503 2.832124 8 H 2.143723 2.465355 3.409127 4.272577 3.917087 9 C 2.854262 3.494137 3.188293 3.986116 3.010057 10 H 2.901304 3.202628 3.443438 4.052541 3.642271 11 H 3.501968 4.181657 3.990300 4.899629 3.678270 12 C 3.194800 3.980209 2.887662 3.577750 2.253698 13 H 4.006841 4.904533 3.574331 4.310202 2.560411 14 H 3.453514 4.068935 2.895599 3.262688 2.445655 15 H 2.132423 3.078452 2.713861 3.788494 2.619566 16 H 2.737821 3.812399 2.154109 3.098901 1.082690 6 7 8 9 10 6 H 0.000000 7 C 3.916531 0.000000 8 H 4.999776 1.086894 0.000000 9 C 3.808180 2.252197 2.736797 0.000000 10 H 4.437423 2.532601 2.767459 1.083283 0.000000 11 H 4.502250 2.503682 2.729394 1.087106 1.836403 12 C 2.745689 2.984546 3.784526 1.382043 2.150317 13 H 2.822643 3.639762 4.446967 2.150360 3.084830 14 H 2.655572 3.628956 4.449867 2.140844 2.482060 15 H 3.658291 1.083826 1.818733 2.432449 3.093825 16 H 1.823033 2.625834 3.659467 2.937376 3.783082 11 12 13 14 15 11 H 0.000000 12 C 2.134195 0.000000 13 H 2.466064 1.086815 0.000000 14 H 3.073429 1.083255 1.830424 0.000000 15 H 2.410769 2.909128 3.245645 3.746642 0.000000 16 H 3.291430 2.369587 2.372778 2.965297 2.014700 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 1.302149 -0.718194 -0.289382 2 1 0 1.794135 -1.250460 -1.102168 3 6 0 1.320704 0.689998 -0.307485 4 1 0 1.860621 1.184554 -1.113012 5 6 0 0.446128 1.429886 0.486256 6 1 0 0.393250 2.512495 0.403506 7 6 0 0.435126 -1.401970 0.523639 8 1 0 0.372955 -2.486517 0.488550 9 6 0 -1.551888 -0.692597 -0.264368 10 1 0 -1.406624 -1.211248 -1.204263 11 1 0 -2.064392 -1.258312 0.509652 12 6 0 -1.565279 0.688272 -0.209017 13 1 0 -2.102761 1.206427 0.580790 14 1 0 -1.400971 1.268961 -1.108597 15 1 0 0.127965 -0.976254 1.471847 16 1 0 0.104183 1.037984 1.435837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3842082 3.5089833 2.3048387 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1779358012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 -0.000888 -0.004169 -0.034622 Ang= -4.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542457412 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002784095 0.009109047 0.004219649 2 1 -0.000870689 0.000953226 -0.002190215 3 6 0.008667938 -0.000263512 -0.000906364 4 1 0.000971268 0.000844274 -0.000444143 5 6 -0.008725150 -0.000354888 -0.000214651 6 1 -0.001073262 0.000344744 0.000918099 7 6 0.003529336 -0.010688202 -0.003686213 8 1 -0.000772643 -0.000207590 0.001751410 9 6 0.001423305 -0.004246267 -0.005051104 10 1 -0.000014635 0.000257124 0.000245645 11 1 -0.000500125 -0.001005735 0.001859584 12 6 -0.000313354 0.006182798 0.004863210 13 1 -0.000850206 -0.000153096 -0.001266565 14 1 0.001865145 -0.002164206 0.003002499 15 1 -0.000353239 -0.000725832 -0.000798966 16 1 -0.000199595 0.002118115 -0.002301871 ------------------------------------------------------------------- Cartesian Forces: Max 0.010688202 RMS 0.003410497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010731868 RMS 0.001904921 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05150 -0.00230 0.00369 0.01031 0.01169 Eigenvalues --- 0.01523 0.01616 0.02235 0.02361 0.02663 Eigenvalues --- 0.02980 0.03477 0.03665 0.04001 0.04352 Eigenvalues --- 0.04564 0.04647 0.05188 0.05594 0.06061 Eigenvalues --- 0.06979 0.07794 0.09001 0.09140 0.10460 Eigenvalues --- 0.10786 0.15528 0.17844 0.26872 0.35650 Eigenvalues --- 0.36718 0.37837 0.38867 0.39490 0.39605 Eigenvalues --- 0.39661 0.39726 0.39767 0.39804 0.39924 Eigenvalues --- 0.40406 0.57195 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.71032 0.53403 -0.15133 0.13462 -0.13102 D10 R14 D13 D39 R3 1 0.12340 -0.11580 -0.11486 0.11123 -0.10286 RFO step: Lambda0=9.062874617D-10 Lambda=-4.73450770D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.09641534 RMS(Int)= 0.00650810 Iteration 2 RMS(Cart)= 0.00755167 RMS(Int)= 0.00176173 Iteration 3 RMS(Cart)= 0.00004218 RMS(Int)= 0.00176137 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00176137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00006 0.00000 0.00018 0.00018 2.05814 R2 2.66155 0.00092 0.00000 0.00322 0.00378 2.66533 R3 2.59126 0.01073 0.00000 0.06247 0.06292 2.65418 R4 2.05709 0.00000 0.00000 0.00074 0.00074 2.05783 R5 2.63367 -0.00875 0.00000 -0.04723 -0.04709 2.58658 R6 2.05423 -0.00007 0.00000 -0.00043 -0.00043 2.05381 R7 4.25887 0.00376 0.00000 0.04065 0.04070 4.29957 R8 2.04599 0.00009 0.00000 0.00255 0.00255 2.04854 R9 2.05393 0.00041 0.00000 -0.00033 -0.00033 2.05360 R10 4.25604 0.00065 0.00000 0.12355 0.12315 4.37919 R11 2.04813 0.00012 0.00000 0.00117 0.00117 2.04931 R12 2.04711 0.00011 0.00000 0.00198 0.00198 2.04909 R13 2.05433 -0.00022 0.00000 -0.00572 -0.00572 2.04861 R14 2.61168 0.00503 0.00000 0.01261 0.01203 2.62371 R15 2.05378 -0.00044 0.00000 -0.00147 -0.00147 2.05231 R16 2.04706 0.00029 0.00000 0.00229 0.00229 2.04935 A1 2.06363 -0.00040 0.00000 -0.00920 -0.00923 2.05441 A2 2.07652 0.00052 0.00000 -0.01343 -0.01324 2.06328 A3 2.11125 -0.00008 0.00000 0.03052 0.02954 2.14079 A4 2.06041 -0.00010 0.00000 0.00228 0.00255 2.06296 A5 2.11205 0.00216 0.00000 0.00517 0.00400 2.11605 A6 2.08461 -0.00205 0.00000 -0.00580 -0.00517 2.07944 A7 2.11284 -0.00120 0.00000 -0.00404 -0.00383 2.10902 A8 1.78203 0.00112 0.00000 -0.01188 -0.01399 1.76804 A9 2.10080 0.00025 0.00000 -0.01619 -0.01660 2.08420 A10 1.83467 -0.00017 0.00000 -0.00518 -0.00328 1.83138 A11 1.99533 0.00018 0.00000 0.00445 0.00401 1.99934 A12 1.44001 0.00117 0.00000 0.05979 0.05949 1.49950 A13 2.11135 0.00094 0.00000 -0.02468 -0.02435 2.08700 A14 1.76535 -0.00109 0.00000 0.01448 0.01041 1.77576 A15 2.09676 -0.00083 0.00000 0.02514 0.02544 2.12220 A16 1.82609 0.00035 0.00000 -0.00420 -0.00141 1.82468 A17 1.98666 0.00009 0.00000 0.01255 0.01211 1.99876 A18 1.50310 0.00019 0.00000 -0.03660 -0.03616 1.46694 A19 1.60527 0.00110 0.00000 0.04639 0.04940 1.65466 A20 1.57370 -0.00091 0.00000 -0.01716 -0.01404 1.55966 A21 1.88519 0.00051 0.00000 0.01046 0.00356 1.88874 A22 2.01731 -0.00035 0.00000 0.06062 0.06017 2.07748 A23 2.11112 -0.00232 0.00000 -0.10559 -0.10467 2.00646 A24 2.07929 0.00237 0.00000 0.03366 0.03364 2.11293 A25 1.90974 -0.00053 0.00000 0.00597 -0.00111 1.90864 A26 1.63113 0.00018 0.00000 -0.08746 -0.08470 1.54643 A27 1.51519 0.00169 0.00000 0.15764 0.16057 1.67576 A28 2.10628 -0.00033 0.00000 0.00273 0.00150 2.10778 A29 2.09541 -0.00035 0.00000 -0.01853 -0.02258 2.07283 A30 2.00748 0.00019 0.00000 -0.01379 -0.01101 1.99647 D1 -0.04167 0.00095 0.00000 0.02920 0.02928 -0.01239 D2 2.85502 0.00075 0.00000 0.03595 0.03502 2.89004 D3 -2.91235 0.00067 0.00000 -0.00147 -0.00016 -2.91252 D4 -0.01566 0.00047 0.00000 0.00527 0.00558 -0.01008 D5 0.19928 -0.00110 0.00000 -0.09698 -0.09755 0.10173 D6 -1.80325 -0.00118 0.00000 -0.09036 -0.09151 -1.89476 D7 2.87447 -0.00059 0.00000 -0.06128 -0.06038 2.81409 D8 3.06800 -0.00097 0.00000 -0.06537 -0.06732 3.00069 D9 1.06547 -0.00105 0.00000 -0.05875 -0.06127 1.00420 D10 -0.53999 -0.00045 0.00000 -0.02967 -0.03014 -0.57014 D11 -3.03822 0.00017 0.00000 -0.01890 -0.01750 -3.05571 D12 -1.01124 0.00018 0.00000 -0.03694 -0.03437 -1.04561 D13 0.53061 0.00226 0.00000 0.02327 0.02387 0.55447 D14 -0.14487 0.00025 0.00000 -0.01093 -0.01062 -0.15549 D15 1.88211 0.00026 0.00000 -0.02896 -0.02749 1.85462 D16 -2.85923 0.00233 0.00000 0.03124 0.03074 -2.82849 D17 0.82010 0.00062 0.00000 0.17282 0.17359 0.99369 D18 2.98929 0.00017 0.00000 0.13679 0.13828 3.12757 D19 -1.28855 0.00043 0.00000 0.13231 0.12923 -1.15932 D20 3.03999 -0.00027 0.00000 0.15979 0.16089 -3.08231 D21 -1.07400 -0.00072 0.00000 0.12377 0.12557 -0.94842 D22 0.93135 -0.00046 0.00000 0.11929 0.11653 1.04787 D23 -1.26655 0.00020 0.00000 0.17875 0.17981 -1.08674 D24 0.90265 -0.00025 0.00000 0.14272 0.14450 1.04714 D25 2.90799 0.00001 0.00000 0.13824 0.13545 3.04344 D26 1.18703 0.00114 0.00000 0.12102 0.12076 1.30778 D27 -3.07845 0.00077 0.00000 0.18192 0.18146 -2.89699 D28 -0.96909 0.00306 0.00000 0.21347 0.21281 -0.75629 D29 -1.01917 0.00044 0.00000 0.14375 0.14383 -0.87534 D30 0.99854 0.00008 0.00000 0.20465 0.20453 1.20307 D31 3.10790 0.00237 0.00000 0.23621 0.23588 -2.93941 D32 -3.00232 0.00029 0.00000 0.14027 0.14026 -2.86206 D33 -0.98461 -0.00008 0.00000 0.20117 0.20096 -0.78365 D34 1.12474 0.00221 0.00000 0.23273 0.23231 1.35706 D35 0.07254 0.00051 0.00000 -0.18676 -0.18715 -0.11461 D36 -1.78572 0.00084 0.00000 -0.08033 -0.07976 -1.86548 D37 1.77969 0.00211 0.00000 0.00358 0.00172 1.78141 D38 -1.73787 -0.00012 0.00000 -0.20175 -0.20071 -1.93858 D39 2.68706 0.00021 0.00000 -0.09532 -0.09332 2.59374 D40 -0.03072 0.00148 0.00000 -0.01141 -0.01183 -0.04255 D41 1.82914 0.00075 0.00000 -0.18654 -0.18734 1.64180 D42 -0.02911 0.00108 0.00000 -0.08011 -0.07996 -0.10907 D43 -2.74689 0.00235 0.00000 0.00379 0.00153 -2.74536 Item Value Threshold Converged? Maximum Force 0.010732 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.285813 0.001800 NO RMS Displacement 0.098474 0.001200 NO Predicted change in Energy=-4.160892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816979 0.740684 -0.181730 2 1 0 -4.852598 0.756124 0.155076 3 6 0 -3.040605 1.898707 0.031690 4 1 0 -3.514003 2.754587 0.510427 5 6 0 -1.677317 1.871297 -0.087445 6 1 0 -1.079175 2.745655 0.155283 7 6 0 -3.252515 -0.495423 -0.536876 8 1 0 -3.878070 -1.383720 -0.560632 9 6 0 -1.783757 -0.864597 1.217160 10 1 0 -2.557303 -1.130803 1.928873 11 1 0 -1.308852 -1.648726 0.638512 12 6 0 -1.123048 0.326120 1.487958 13 1 0 -0.080827 0.458222 1.212636 14 1 0 -1.438940 0.915778 2.341533 15 1 0 -2.359551 -0.557293 -1.149093 16 1 0 -1.218637 1.195447 -0.800174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089121 0.000000 3 C 1.410433 2.145702 0.000000 4 H 2.150972 2.431454 1.088956 0.000000 5 C 2.421844 3.374142 1.368758 2.123927 0.000000 6 H 3.410140 4.265789 2.140048 2.460608 1.086827 7 C 1.404531 2.146027 2.469824 3.424585 2.878298 8 H 2.158794 2.457819 3.438971 4.290140 3.957570 9 C 2.944115 3.629400 3.258965 4.073293 3.032893 10 H 3.089319 3.460524 3.607050 4.245411 3.721897 11 H 3.559885 4.309890 3.993930 4.926283 3.612941 12 C 3.196402 3.983845 2.875895 3.545375 2.275233 13 H 3.997858 4.896629 3.497129 4.189640 2.497153 14 H 3.471683 4.056987 2.977726 3.322657 2.621026 15 H 2.178218 3.105029 2.808918 3.880119 2.736894 16 H 2.709366 3.783012 2.122767 3.068761 1.084040 6 7 8 9 10 6 H 0.000000 7 C 3.963215 0.000000 8 H 5.039652 1.086718 0.000000 9 C 3.828568 2.317365 2.795744 0.000000 10 H 4.511919 2.639497 2.829493 1.084332 0.000000 11 H 4.426833 2.547445 2.847641 1.084078 1.868664 12 C 2.762625 3.051150 3.835418 1.388407 2.091439 13 H 2.710543 3.745642 4.577804 2.156348 3.028354 14 H 2.873599 3.683175 4.433916 2.133740 2.368442 15 H 3.774947 1.084446 1.826245 2.454613 3.137179 16 H 1.826333 2.658012 3.712421 2.938159 3.827684 11 12 13 14 15 11 H 0.000000 12 C 2.157800 0.000000 13 H 2.505373 1.086037 0.000000 14 H 3.081215 1.084470 1.824346 0.000000 15 H 2.343230 3.043583 3.435348 3.898966 0.000000 16 H 3.188617 2.449575 2.426833 3.161815 2.120266 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 1.311360 -0.707906 -0.322109 2 1 0 1.827252 -1.201446 -1.144579 3 6 0 1.331365 0.701952 -0.287134 4 1 0 1.869240 1.228620 -1.073986 5 6 0 0.481887 1.404049 0.524620 6 1 0 0.447262 2.489732 0.488758 7 6 0 0.440236 -1.473434 0.470239 8 1 0 0.372760 -2.546211 0.310389 9 6 0 -1.628858 -0.656856 -0.179557 10 1 0 -1.633114 -1.169990 -1.134780 11 1 0 -2.076808 -1.141969 0.680229 12 6 0 -1.544276 0.726747 -0.258073 13 1 0 -2.014584 1.355561 0.492180 14 1 0 -1.449309 1.189207 -1.234385 15 1 0 0.133788 -1.145335 1.457389 16 1 0 0.173224 0.974521 1.470863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3128909 3.4150045 2.2448940 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3053276708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.009547 -0.006916 0.008836 Ang= -1.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541511291 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0104 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 0.006429902 -0.015557689 -0.004978622 2 1 0.000022293 -0.000621132 -0.000454612 3 6 -0.011913401 -0.003131743 0.000877383 4 1 -0.000615653 -0.000159976 -0.000225456 5 6 0.011212765 0.000351170 -0.002028689 6 1 0.000070175 0.000057563 0.001080851 7 6 -0.008677959 0.017242156 0.007566027 8 1 -0.000390236 0.000099794 -0.000215441 9 6 0.000899202 0.011988410 0.005350431 10 1 -0.003562547 -0.006895258 -0.006086092 11 1 -0.000348453 -0.002045319 0.002372540 12 6 0.005947102 -0.004780210 -0.001985835 13 1 -0.000002779 0.000384003 -0.002097118 14 1 -0.000885833 0.001834008 -0.000972468 15 1 -0.000188600 0.001359849 0.000761980 16 1 0.002004023 -0.000125626 0.001035121 ------------------------------------------------------------------- Cartesian Forces: Max 0.017242156 RMS 0.005367066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019607036 RMS 0.002962327 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05127 -0.00234 0.00377 0.01037 0.01191 Eigenvalues --- 0.01521 0.01621 0.02244 0.02382 0.02803 Eigenvalues --- 0.03051 0.03551 0.03938 0.04044 0.04361 Eigenvalues --- 0.04635 0.04792 0.05276 0.05687 0.06074 Eigenvalues --- 0.06975 0.07808 0.08960 0.09068 0.10509 Eigenvalues --- 0.10839 0.15211 0.17841 0.27521 0.35696 Eigenvalues --- 0.37149 0.37861 0.38866 0.39490 0.39605 Eigenvalues --- 0.39661 0.39727 0.39767 0.39803 0.39974 Eigenvalues --- 0.40395 0.56694 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 -0.71456 -0.53093 0.15010 -0.13606 0.12833 D10 R14 D13 D39 R3 1 -0.12538 0.11663 0.11231 -0.10994 0.10744 RFO step: Lambda0=5.894295041D-06 Lambda=-5.68868848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.08873023 RMS(Int)= 0.00681712 Iteration 2 RMS(Cart)= 0.00729157 RMS(Int)= 0.00138088 Iteration 3 RMS(Cart)= 0.00002845 RMS(Int)= 0.00138051 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00138051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00017 0.00000 0.00053 0.00053 2.05867 R2 2.66533 -0.00118 0.00000 -0.00015 0.00146 2.66679 R3 2.65418 -0.01961 0.00000 -0.08092 -0.08076 2.57342 R4 2.05783 0.00004 0.00000 -0.00045 -0.00045 2.05738 R5 2.58658 0.01264 0.00000 0.04148 0.04294 2.62952 R6 2.05381 0.00033 0.00000 -0.00011 -0.00011 2.05370 R7 4.29957 -0.00198 0.00000 0.02661 0.02573 4.32529 R8 2.04854 0.00025 0.00000 0.00066 0.00066 2.04920 R9 2.05360 0.00015 0.00000 0.00184 0.00184 2.05544 R10 4.37919 0.00012 0.00000 -0.00107 -0.00134 4.37784 R11 2.04931 -0.00066 0.00000 -0.00073 -0.00073 2.04858 R12 2.04909 0.00024 0.00000 -0.00160 -0.00160 2.04749 R13 2.04861 0.00006 0.00000 0.00332 0.00332 2.05193 R14 2.62371 -0.00160 0.00000 -0.01835 -0.01971 2.60400 R15 2.05231 0.00058 0.00000 -0.00181 -0.00181 2.05050 R16 2.04935 0.00049 0.00000 0.00195 0.00195 2.05130 A1 2.05441 0.00111 0.00000 0.01375 0.01486 2.06926 A2 2.06328 -0.00022 0.00000 0.02081 0.02181 2.08509 A3 2.14079 -0.00081 0.00000 -0.02757 -0.03009 2.11070 A4 2.06296 -0.00048 0.00000 0.00588 0.00632 2.06929 A5 2.11605 -0.00008 0.00000 -0.01179 -0.01281 2.10325 A6 2.07944 0.00062 0.00000 0.00388 0.00439 2.08383 A7 2.10902 0.00119 0.00000 0.00401 0.00454 2.11355 A8 1.76804 -0.00133 0.00000 -0.00569 -0.00803 1.76001 A9 2.08420 -0.00001 0.00000 0.01997 0.01944 2.10364 A10 1.83138 -0.00023 0.00000 -0.02508 -0.02410 1.80728 A11 1.99934 -0.00046 0.00000 -0.01042 -0.01075 1.98859 A12 1.49950 -0.00014 0.00000 0.00229 0.00311 1.50261 A13 2.08700 -0.00094 0.00000 0.00752 0.00919 2.09618 A14 1.77576 0.00352 0.00000 0.03446 0.03311 1.80887 A15 2.12220 -0.00030 0.00000 -0.00693 -0.00817 2.11404 A16 1.82468 -0.00098 0.00000 -0.02061 -0.02064 1.80404 A17 1.99876 0.00077 0.00000 -0.00188 -0.00223 1.99653 A18 1.46694 -0.00153 0.00000 -0.01554 -0.01470 1.45223 A19 1.65466 -0.00588 0.00000 -0.17410 -0.16822 1.48645 A20 1.55966 0.00247 0.00000 0.03183 0.03371 1.59338 A21 1.88874 0.00061 0.00000 0.03089 0.02761 1.91635 A22 2.07748 -0.00374 0.00000 -0.07611 -0.07840 1.99908 A23 2.00646 0.00675 0.00000 0.15923 0.15716 2.16362 A24 2.11293 -0.00222 0.00000 -0.04434 -0.04438 2.06855 A25 1.90864 -0.00209 0.00000 -0.06885 -0.07402 1.83462 A26 1.54643 -0.00033 0.00000 0.01260 0.01515 1.56159 A27 1.67576 0.00031 0.00000 0.03661 0.03774 1.71350 A28 2.10778 0.00134 0.00000 -0.00555 -0.00531 2.10247 A29 2.07283 -0.00031 0.00000 0.00952 0.01033 2.08316 A30 1.99647 0.00005 0.00000 0.00811 0.00726 2.00373 D1 -0.01239 -0.00033 0.00000 0.01160 0.01179 -0.00061 D2 2.89004 0.00004 0.00000 0.00254 0.00273 2.89277 D3 -2.91252 -0.00065 0.00000 -0.02520 -0.02514 -2.93766 D4 -0.01008 -0.00027 0.00000 -0.03426 -0.03420 -0.04428 D5 0.10173 0.00043 0.00000 -0.03383 -0.03360 0.06813 D6 -1.89476 -0.00041 0.00000 -0.03648 -0.03653 -1.93128 D7 2.81409 -0.00069 0.00000 -0.03771 -0.03734 2.77675 D8 3.00069 0.00092 0.00000 0.00218 0.00266 3.00335 D9 1.00420 0.00008 0.00000 -0.00048 -0.00027 1.00393 D10 -0.57014 -0.00019 0.00000 -0.00171 -0.00108 -0.57121 D11 -3.05571 0.00037 0.00000 0.01021 0.01057 -3.04514 D12 -1.04561 -0.00033 0.00000 -0.02386 -0.02365 -1.06926 D13 0.55447 -0.00126 0.00000 -0.02010 -0.02053 0.53394 D14 -0.15549 0.00060 0.00000 0.00131 0.00168 -0.15381 D15 1.85462 -0.00011 0.00000 -0.03276 -0.03255 1.82207 D16 -2.82849 -0.00103 0.00000 -0.02900 -0.02943 -2.85792 D17 0.99369 -0.00197 0.00000 0.13450 0.13296 1.12665 D18 3.12757 -0.00106 0.00000 0.12027 0.11987 -3.03574 D19 -1.15932 -0.00103 0.00000 0.13052 0.13061 -1.02870 D20 -3.08231 -0.00137 0.00000 0.12512 0.12403 -2.95828 D21 -0.94842 -0.00046 0.00000 0.11089 0.11094 -0.83749 D22 1.04787 -0.00043 0.00000 0.12114 0.12168 1.16955 D23 -1.08674 -0.00189 0.00000 0.11386 0.11282 -0.97392 D24 1.04714 -0.00098 0.00000 0.09964 0.09973 1.14687 D25 3.04344 -0.00096 0.00000 0.10988 0.11047 -3.12928 D26 1.30778 0.00284 0.00000 0.20856 0.21005 1.51784 D27 -2.89699 -0.00089 0.00000 0.12908 0.13037 -2.76662 D28 -0.75629 -0.00220 0.00000 0.09991 0.10230 -0.65399 D29 -0.87534 0.00270 0.00000 0.19316 0.19364 -0.68170 D30 1.20307 -0.00103 0.00000 0.11368 0.11396 1.31703 D31 -2.93941 -0.00235 0.00000 0.08451 0.08589 -2.85352 D32 -2.86206 0.00227 0.00000 0.19881 0.19894 -2.66312 D33 -0.78365 -0.00146 0.00000 0.11933 0.11926 -0.66439 D34 1.35706 -0.00278 0.00000 0.09016 0.09119 1.44824 D35 -0.11461 -0.00240 0.00000 -0.14874 -0.14659 -0.26120 D36 -1.86548 -0.00121 0.00000 -0.11588 -0.11487 -1.98035 D37 1.78141 -0.00364 0.00000 -0.14503 -0.14509 1.63633 D38 -1.93858 0.00117 0.00000 -0.03144 -0.02838 -1.96696 D39 2.59374 0.00237 0.00000 0.00142 0.00334 2.59707 D40 -0.04255 -0.00006 0.00000 -0.02773 -0.02688 -0.06943 D41 1.64180 0.00010 0.00000 -0.10795 -0.10739 1.53441 D42 -0.10907 0.00130 0.00000 -0.07510 -0.07567 -0.18474 D43 -2.74536 -0.00113 0.00000 -0.10425 -0.10588 -2.85124 Item Value Threshold Converged? Maximum Force 0.019607 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.373588 0.001800 NO RMS Displacement 0.090226 0.001200 NO Predicted change in Energy=-4.219737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842201 0.740229 -0.144304 2 1 0 -4.876090 0.774893 0.197263 3 6 0 -3.041409 1.891804 0.010951 4 1 0 -3.484084 2.776116 0.466300 5 6 0 -1.659137 1.815140 -0.129305 6 1 0 -1.025704 2.674269 0.074978 7 6 0 -3.288698 -0.456731 -0.484013 8 1 0 -3.894416 -1.360113 -0.474760 9 6 0 -1.735783 -0.836078 1.192721 10 1 0 -2.562667 -1.283590 1.731178 11 1 0 -1.184201 -1.524816 0.559925 12 6 0 -1.136409 0.351795 1.551230 13 1 0 -0.082344 0.517577 1.354112 14 1 0 -1.539290 0.921416 2.382811 15 1 0 -2.416827 -0.508851 -1.126126 16 1 0 -1.212918 1.089001 -0.799765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089401 0.000000 3 C 1.411205 2.155982 0.000000 4 H 2.155440 2.452540 1.088720 0.000000 5 C 2.433398 3.396696 1.391483 2.146777 0.000000 6 H 3.423631 4.295119 2.163196 2.491413 1.086771 7 C 1.361794 2.121520 2.412832 3.375288 2.818277 8 H 2.126820 2.444084 3.396837 4.261731 3.898466 9 C 2.951165 3.667109 3.246934 4.078257 2.963542 10 H 3.041461 3.455745 3.643008 4.350878 3.725573 11 H 3.562490 4.364657 3.927326 4.878139 3.443241 12 C 3.216679 3.999681 2.893633 3.544852 2.288847 13 H 4.053561 4.938068 3.528265 4.178641 2.523980 14 H 3.423820 3.991531 2.970477 3.300780 2.669051 15 H 2.134448 3.073651 2.728771 3.803402 2.639825 16 H 2.732105 3.809403 2.155256 3.099592 1.084391 6 7 8 9 10 6 H 0.000000 7 C 3.903431 0.000000 8 H 4.980758 1.087694 0.000000 9 C 3.751812 2.316654 2.777553 0.000000 10 H 4.557401 2.473436 2.577901 1.083485 0.000000 11 H 4.229966 2.580604 2.905678 1.085834 1.824881 12 C 2.754172 3.070549 3.826468 1.377976 2.177401 13 H 2.679073 3.822131 4.626271 2.142963 3.088428 14 H 2.943188 3.630206 4.349449 2.131597 2.516740 15 H 3.675612 1.084059 1.825430 2.438842 2.964065 16 H 1.820247 2.607268 3.646123 2.819453 3.722456 11 12 13 14 15 11 H 0.000000 12 C 2.122884 0.000000 13 H 2.452793 1.085078 0.000000 14 H 3.071328 1.085499 1.828660 0.000000 15 H 2.322568 3.090051 3.557379 3.889521 0.000000 16 H 2.946459 2.465056 2.498782 3.203652 2.027076 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 1.374899 -0.598014 -0.336407 2 1 0 1.946807 -1.040080 -1.151449 3 6 0 1.270001 0.807752 -0.270707 4 1 0 1.764645 1.402980 -1.036437 5 6 0 0.325849 1.407741 0.556828 6 1 0 0.175853 2.484083 0.549151 7 6 0 0.593369 -1.395506 0.443144 8 1 0 0.591282 -2.472659 0.292096 9 6 0 -1.563673 -0.770826 -0.125914 10 1 0 -1.469502 -1.504977 -0.917175 11 1 0 -1.950493 -1.163297 0.809698 12 6 0 -1.614559 0.589485 -0.339885 13 1 0 -2.181418 1.230486 0.327336 14 1 0 -1.493399 0.974582 -1.347520 15 1 0 0.285119 -1.081766 1.433969 16 1 0 0.015793 0.926856 1.477980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4114254 3.3918242 2.2680656 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1554029090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998918 0.005451 0.002715 -0.046096 Ang= 5.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541179542 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004094360 0.012836472 0.002351958 2 1 0.000653497 0.000065786 0.001063679 3 6 0.011484462 0.000209998 -0.000757939 4 1 0.000732353 0.000247566 -0.000443471 5 6 -0.008849874 0.005992161 0.002482149 6 1 -0.001540255 0.001489601 0.000480018 7 6 -0.000276549 -0.016720708 -0.007289661 8 1 0.000068033 -0.000103131 -0.000923322 9 6 0.003216549 -0.005181213 -0.002465211 10 1 0.000561187 0.003544545 0.002681669 11 1 0.000509561 -0.002412278 0.000837376 12 6 -0.002550714 -0.002840117 0.003261242 13 1 -0.000035746 0.000686966 -0.002915618 14 1 -0.000336935 0.002374074 -0.001288223 15 1 0.000255012 -0.000395201 0.001527265 16 1 0.000203778 0.000205478 0.001398090 ------------------------------------------------------------------- Cartesian Forces: Max 0.016720708 RMS 0.004323183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016471017 RMS 0.002803588 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05077 -0.00434 0.00499 0.01040 0.01189 Eigenvalues --- 0.01495 0.01637 0.02233 0.02343 0.02789 Eigenvalues --- 0.03288 0.03550 0.03986 0.04137 0.04462 Eigenvalues --- 0.04642 0.04735 0.05266 0.05837 0.06204 Eigenvalues --- 0.06952 0.07809 0.08774 0.09014 0.10522 Eigenvalues --- 0.10864 0.15089 0.17757 0.28334 0.35647 Eigenvalues --- 0.37580 0.38151 0.38858 0.39490 0.39602 Eigenvalues --- 0.39661 0.39730 0.39766 0.39802 0.40052 Eigenvalues --- 0.40448 0.56162 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 -0.71286 -0.53514 0.15730 -0.13378 0.13006 D10 R14 R3 D13 D39 1 -0.12548 0.11695 0.11412 0.11303 -0.10976 RFO step: Lambda0=1.022985463D-04 Lambda=-5.13367875D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.07180199 RMS(Int)= 0.00282727 Iteration 2 RMS(Cart)= 0.00314865 RMS(Int)= 0.00133401 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00133400 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 -0.00029 0.00000 -0.00035 -0.00035 2.05831 R2 2.66679 0.00416 0.00000 -0.00084 -0.00249 2.66430 R3 2.57342 0.01647 0.00000 0.04631 0.04623 2.61965 R4 2.05738 -0.00028 0.00000 -0.00023 -0.00023 2.05715 R5 2.62952 -0.01088 0.00000 -0.00807 -0.00975 2.61978 R6 2.05370 0.00037 0.00000 0.00086 0.00086 2.05456 R7 4.32529 0.00052 0.00000 -0.19059 -0.18996 4.13534 R8 2.04920 -0.00092 0.00000 0.00006 0.00006 2.04926 R9 2.05544 0.00004 0.00000 -0.00141 -0.00141 2.05403 R10 4.37784 0.00326 0.00000 0.11642 0.11709 4.49493 R11 2.04858 -0.00068 0.00000 -0.00072 -0.00072 2.04786 R12 2.04749 -0.00056 0.00000 -0.00077 -0.00077 2.04672 R13 2.05193 0.00130 0.00000 0.00249 0.00249 2.05442 R14 2.60400 0.00323 0.00000 0.00559 0.00687 2.61086 R15 2.05050 0.00060 0.00000 -0.00029 -0.00029 2.05021 R16 2.05130 0.00038 0.00000 0.00058 0.00058 2.05188 A1 2.06926 -0.00206 0.00000 -0.01703 -0.01787 2.05140 A2 2.08509 -0.00156 0.00000 -0.02402 -0.02476 2.06033 A3 2.11070 0.00350 0.00000 0.04154 0.04286 2.15356 A4 2.06929 -0.00072 0.00000 -0.00678 -0.00682 2.06246 A5 2.10325 0.00252 0.00000 0.01591 0.01515 2.11840 A6 2.08383 -0.00182 0.00000 -0.00929 -0.00872 2.07510 A7 2.11355 -0.00049 0.00000 -0.00461 -0.00514 2.10841 A8 1.76001 -0.00141 0.00000 -0.00571 -0.00539 1.75462 A9 2.10364 0.00006 0.00000 -0.01549 -0.01512 2.08851 A10 1.80728 0.00250 0.00000 0.00872 0.01003 1.81732 A11 1.98859 0.00060 0.00000 0.01466 0.01465 2.00324 A12 1.50261 -0.00141 0.00000 0.01113 0.00953 1.51214 A13 2.09618 0.00177 0.00000 -0.01320 -0.01460 2.08159 A14 1.80887 -0.00476 0.00000 -0.01740 -0.01941 1.78947 A15 2.11404 -0.00066 0.00000 0.01237 0.01291 2.12695 A16 1.80404 0.00256 0.00000 0.03948 0.04152 1.84556 A17 1.99653 -0.00039 0.00000 0.01576 0.01628 2.01281 A18 1.45223 0.00047 0.00000 -0.05578 -0.05582 1.39642 A19 1.48645 0.00340 0.00000 0.02361 0.02012 1.50657 A20 1.59338 0.00022 0.00000 0.04737 0.04909 1.64247 A21 1.91635 -0.00256 0.00000 -0.07037 -0.07031 1.84604 A22 1.99908 0.00093 0.00000 0.01976 0.01900 2.01808 A23 2.16362 -0.00429 0.00000 -0.03644 -0.03497 2.12865 A24 2.06855 0.00307 0.00000 0.01950 0.01874 2.08730 A25 1.83462 0.00686 0.00000 0.08840 0.08660 1.92122 A26 1.56159 -0.00267 0.00000 -0.08965 -0.09048 1.47111 A27 1.71350 -0.00525 0.00000 -0.02770 -0.02669 1.68681 A28 2.10247 0.00007 0.00000 0.01434 0.01616 2.11863 A29 2.08316 -0.00031 0.00000 0.00128 0.00173 2.08488 A30 2.00373 0.00053 0.00000 -0.00616 -0.00855 1.99517 D1 -0.00061 0.00018 0.00000 -0.01820 -0.01788 -0.01849 D2 2.89277 -0.00015 0.00000 -0.02034 -0.02098 2.87178 D3 -2.93766 0.00105 0.00000 -0.01791 -0.01600 -2.95365 D4 -0.04428 0.00072 0.00000 -0.02005 -0.01910 -0.06338 D5 0.06813 0.00020 0.00000 -0.02704 -0.02749 0.04064 D6 -1.93128 -0.00044 0.00000 -0.05723 -0.05797 -1.98925 D7 2.77675 0.00205 0.00000 0.01685 0.01757 2.79433 D8 3.00335 -0.00073 0.00000 -0.02643 -0.02853 2.97482 D9 1.00393 -0.00137 0.00000 -0.05662 -0.05901 0.94492 D10 -0.57121 0.00112 0.00000 0.01746 0.01653 -0.55468 D11 -3.04514 0.00048 0.00000 0.01823 0.01946 -3.02568 D12 -1.06926 0.00235 0.00000 0.02283 0.02570 -1.04356 D13 0.53394 -0.00013 0.00000 0.02930 0.03057 0.56451 D14 -0.15381 0.00030 0.00000 0.01647 0.01664 -0.13718 D15 1.82207 0.00218 0.00000 0.02108 0.02288 1.84494 D16 -2.85792 -0.00031 0.00000 0.02755 0.02775 -2.83017 D17 1.12665 -0.00088 0.00000 0.06704 0.06861 1.19526 D18 -3.03574 -0.00058 0.00000 0.06785 0.06634 -2.96940 D19 -1.02870 -0.00076 0.00000 0.04622 0.04703 -0.98167 D20 -2.95828 -0.00101 0.00000 0.06303 0.06465 -2.89362 D21 -0.83749 -0.00070 0.00000 0.06383 0.06239 -0.77510 D22 1.16955 -0.00088 0.00000 0.04220 0.04308 1.21263 D23 -0.97392 -0.00064 0.00000 0.08098 0.08247 -0.89145 D24 1.14687 -0.00034 0.00000 0.08179 0.08021 1.22708 D25 -3.12928 -0.00051 0.00000 0.06015 0.06089 -3.06838 D26 1.51784 -0.00044 0.00000 0.08911 0.08642 1.60425 D27 -2.76662 0.00042 0.00000 0.10470 0.10287 -2.66375 D28 -0.65399 0.00324 0.00000 0.12941 0.12525 -0.52874 D29 -0.68170 -0.00142 0.00000 0.09356 0.09279 -0.58890 D30 1.31703 -0.00055 0.00000 0.10915 0.10925 1.42628 D31 -2.85352 0.00227 0.00000 0.13386 0.13163 -2.72189 D32 -2.66312 -0.00104 0.00000 0.08996 0.09014 -2.57298 D33 -0.66439 -0.00018 0.00000 0.10555 0.10660 -0.55779 D34 1.44824 0.00264 0.00000 0.13026 0.12897 1.57722 D35 -0.26120 0.00203 0.00000 -0.09740 -0.09950 -0.36071 D36 -1.98035 0.00089 0.00000 -0.04979 -0.05020 -2.03055 D37 1.63633 0.00007 0.00000 -0.07060 -0.07085 1.56547 D38 -1.96696 0.00146 0.00000 -0.05998 -0.06230 -2.02926 D39 2.59707 0.00033 0.00000 -0.01237 -0.01299 2.58408 D40 -0.06943 -0.00050 0.00000 -0.03318 -0.03365 -0.10308 D41 1.53441 0.00219 0.00000 -0.07402 -0.07581 1.45860 D42 -0.18474 0.00105 0.00000 -0.02641 -0.02651 -0.21124 D43 -2.85124 0.00022 0.00000 -0.04723 -0.04716 -2.89840 Item Value Threshold Converged? Maximum Force 0.016471 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.240615 0.001800 NO RMS Displacement 0.071904 0.001200 NO Predicted change in Energy=-2.923936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825340 0.762188 -0.146203 2 1 0 -4.857047 0.834819 0.195399 3 6 0 -3.003114 1.895698 0.017766 4 1 0 -3.441486 2.789081 0.459057 5 6 0 -1.623490 1.807754 -0.086165 6 1 0 -0.992053 2.661629 0.146750 7 6 0 -3.339178 -0.489632 -0.490162 8 1 0 -4.004266 -1.348258 -0.446892 9 6 0 -1.680813 -0.873494 1.171251 10 1 0 -2.464173 -1.356919 1.741958 11 1 0 -1.087141 -1.528755 0.538730 12 6 0 -1.192714 0.373888 1.509839 13 1 0 -0.158376 0.644905 1.326105 14 1 0 -1.665616 0.932643 2.311796 15 1 0 -2.466069 -0.610885 -1.120510 16 1 0 -1.181303 1.087397 -0.765522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089213 0.000000 3 C 1.409889 2.143382 0.000000 4 H 2.149878 2.427440 1.088596 0.000000 5 C 2.438228 3.388477 1.386325 2.136675 0.000000 6 H 3.423626 4.275253 2.155842 2.472550 1.087229 7 C 1.386260 2.127931 2.461855 3.414885 2.895649 8 H 2.139255 2.430143 3.426582 4.272591 3.969714 9 C 3.001690 3.736186 3.278328 4.125730 2.962005 10 H 3.147784 3.594635 3.720593 4.448627 3.750191 11 H 3.635284 4.462796 3.958438 4.918637 3.436634 12 C 3.134322 3.920146 2.796379 3.463275 2.188326 13 H 3.953236 4.836535 3.371760 4.015977 2.343775 14 H 3.276465 3.830658 2.824704 3.167447 2.553001 15 H 2.163844 3.088438 2.804825 3.873788 2.762176 16 H 2.735004 3.807658 2.141468 3.082815 1.084421 6 7 8 9 10 6 H 0.000000 7 C 3.980591 0.000000 8 H 5.050251 1.086946 0.000000 9 C 3.744475 2.378617 2.870928 0.000000 10 H 4.567336 2.549545 2.676383 1.083079 0.000000 11 H 4.209752 2.685156 3.084421 1.087150 1.836710 12 C 2.670587 3.058264 3.833981 1.381609 2.160134 13 H 2.480538 3.834515 4.680501 2.155767 3.081710 14 H 2.851404 3.560147 4.275764 2.136166 2.490884 15 H 3.806313 1.083679 1.833993 2.436752 2.958089 16 H 1.829280 2.686870 3.742066 2.801017 3.729329 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.491458 1.084926 0.000000 14 H 3.088183 1.085808 1.823775 0.000000 15 H 2.344569 3.083820 3.590039 3.847587 0.000000 16 H 2.924755 2.384637 2.370038 3.119038 2.158888 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 1.372214 -0.592128 -0.318440 2 1 0 1.966526 -1.002187 -1.133933 3 6 0 1.264019 0.810958 -0.232224 4 1 0 1.791050 1.413351 -0.970060 5 6 0 0.295392 1.413125 0.555846 6 1 0 0.150035 2.490361 0.533477 7 6 0 0.585795 -1.464615 0.417786 8 1 0 0.613029 -2.526787 0.188653 9 6 0 -1.618526 -0.746065 -0.113695 10 1 0 -1.589586 -1.477703 -0.911773 11 1 0 -2.041829 -1.091836 0.826066 12 6 0 -1.522160 0.609866 -0.360694 13 1 0 -2.029130 1.335864 0.266181 14 1 0 -1.317597 0.955619 -1.369450 15 1 0 0.225977 -1.213210 1.408586 16 1 0 -0.028871 0.929681 1.470780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3310725 3.4624332 2.2608814 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0382419998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.005262 0.007069 0.007066 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541211221 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893318 -0.004884748 -0.002936205 2 1 0.000087868 -0.000079675 0.000553019 3 6 0.001688292 -0.001211457 -0.001347868 4 1 -0.000118923 -0.000150416 0.000313607 5 6 -0.005168842 -0.000938362 -0.001347389 6 1 -0.000808186 0.000639186 -0.000315458 7 6 -0.002807398 0.006469609 0.001950698 8 1 0.000644717 -0.000468893 -0.001287707 9 6 0.000656432 0.001593698 -0.001595432 10 1 -0.000675034 0.001533462 0.000324310 11 1 -0.000168979 -0.001022201 0.001112117 12 6 0.002761260 -0.000309064 0.003688619 13 1 0.001555742 -0.002955111 0.000691503 14 1 0.000658525 -0.000344212 0.000427967 15 1 -0.000252981 0.000568589 0.000285571 16 1 0.001054189 0.001559594 -0.000517353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006469609 RMS 0.001909361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006598534 RMS 0.001255750 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05009 -0.00166 0.00569 0.01036 0.01191 Eigenvalues --- 0.01482 0.01675 0.02236 0.02329 0.02787 Eigenvalues --- 0.03390 0.03542 0.04031 0.04134 0.04581 Eigenvalues --- 0.04703 0.04972 0.05303 0.05896 0.06232 Eigenvalues --- 0.06941 0.07790 0.08876 0.09035 0.10519 Eigenvalues --- 0.10913 0.14958 0.17745 0.29052 0.35596 Eigenvalues --- 0.37603 0.38420 0.38854 0.39490 0.39602 Eigenvalues --- 0.39660 0.39731 0.39767 0.39802 0.40092 Eigenvalues --- 0.40499 0.55943 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D10 1 0.73236 0.50024 -0.16782 0.13737 0.13096 D16 R14 R3 D39 D13 1 -0.12438 -0.11843 -0.11018 0.10863 -0.10747 RFO step: Lambda0=2.616718715D-04 Lambda=-3.66088408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10792981 RMS(Int)= 0.00892157 Iteration 2 RMS(Cart)= 0.01035456 RMS(Int)= 0.00234884 Iteration 3 RMS(Cart)= 0.00006886 RMS(Int)= 0.00234822 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00234822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 0.00009 0.00000 -0.00022 -0.00022 2.05809 R2 2.66430 -0.00124 0.00000 0.00097 0.00202 2.66632 R3 2.61965 -0.00660 0.00000 0.00123 0.00129 2.62095 R4 2.05715 0.00005 0.00000 0.00039 0.00039 2.05754 R5 2.61978 -0.00181 0.00000 -0.00407 -0.00302 2.61675 R6 2.05456 -0.00003 0.00000 -0.00061 -0.00061 2.05395 R7 4.13534 0.00436 0.00000 0.13295 0.13248 4.26782 R8 2.04926 -0.00028 0.00000 -0.00111 -0.00111 2.04815 R9 2.05403 -0.00008 0.00000 0.00016 0.00016 2.05419 R10 4.49493 0.00169 0.00000 -0.10671 -0.10697 4.38796 R11 2.04786 -0.00043 0.00000 0.00079 0.00079 2.04865 R12 2.04672 -0.00002 0.00000 0.00083 0.00083 2.04755 R13 2.05442 -0.00012 0.00000 -0.00077 -0.00077 2.05365 R14 2.61086 -0.00111 0.00000 -0.00013 -0.00110 2.60976 R15 2.05021 0.00063 0.00000 0.00078 0.00078 2.05099 R16 2.05188 -0.00015 0.00000 -0.00195 -0.00195 2.04993 A1 2.05140 0.00039 0.00000 0.00486 0.00470 2.05609 A2 2.06033 0.00050 0.00000 0.00664 0.00678 2.06711 A3 2.15356 -0.00093 0.00000 -0.01394 -0.01438 2.13918 A4 2.06246 -0.00011 0.00000 -0.00209 -0.00286 2.05961 A5 2.11840 0.00018 0.00000 0.00293 0.00332 2.12172 A6 2.07510 -0.00003 0.00000 0.00137 0.00131 2.07641 A7 2.10841 -0.00033 0.00000 0.00296 0.00281 2.11122 A8 1.75462 0.00157 0.00000 0.01198 0.00776 1.76238 A9 2.08851 -0.00006 0.00000 0.00702 0.00758 2.09610 A10 1.81732 -0.00080 0.00000 0.00579 0.00954 1.82686 A11 2.00324 -0.00028 0.00000 0.00024 0.00003 2.00327 A12 1.51214 0.00078 0.00000 -0.04445 -0.04509 1.46704 A13 2.08159 -0.00020 0.00000 0.01065 0.01099 2.09258 A14 1.78947 0.00119 0.00000 -0.00439 -0.00929 1.78018 A15 2.12695 0.00019 0.00000 -0.01612 -0.01651 2.11044 A16 1.84556 -0.00021 0.00000 -0.02481 -0.02115 1.82441 A17 2.01281 -0.00020 0.00000 -0.00688 -0.00680 2.00601 A18 1.39642 -0.00050 0.00000 0.06127 0.06168 1.45810 A19 1.50657 -0.00108 0.00000 0.05816 0.06332 1.56989 A20 1.64247 -0.00037 0.00000 -0.05496 -0.05114 1.59133 A21 1.84604 0.00195 0.00000 0.03999 0.02987 1.87591 A22 2.01808 0.00024 0.00000 0.00206 0.00238 2.02046 A23 2.12865 -0.00045 0.00000 -0.01746 -0.01885 2.10980 A24 2.08730 0.00001 0.00000 0.00044 0.00116 2.08845 A25 1.92122 -0.00408 0.00000 0.01704 0.00636 1.92758 A26 1.47111 0.00369 0.00000 0.03626 0.04115 1.51226 A27 1.68681 0.00145 0.00000 -0.06794 -0.06415 1.62266 A28 2.11863 -0.00093 0.00000 0.00072 -0.00028 2.11835 A29 2.08488 0.00025 0.00000 0.00542 0.00701 2.09189 A30 1.99517 0.00041 0.00000 -0.00001 0.00023 1.99541 D1 -0.01849 -0.00040 0.00000 0.00902 0.00933 -0.00916 D2 2.87178 -0.00019 0.00000 0.01918 0.01764 2.88942 D3 -2.95365 -0.00024 0.00000 0.02198 0.02424 -2.92942 D4 -0.06338 -0.00002 0.00000 0.03213 0.03255 -0.03084 D5 0.04064 0.00056 0.00000 0.05516 0.05450 0.09514 D6 -1.98925 0.00006 0.00000 0.08407 0.08231 -1.90695 D7 2.79433 -0.00011 0.00000 0.01665 0.01786 2.81219 D8 2.97482 0.00038 0.00000 0.04192 0.03925 3.01407 D9 0.94492 -0.00012 0.00000 0.07084 0.06706 1.01198 D10 -0.55468 -0.00029 0.00000 0.00342 0.00261 -0.55207 D11 -3.02568 -0.00121 0.00000 -0.00454 -0.00180 -3.02748 D12 -1.04356 -0.00122 0.00000 0.01285 0.01729 -1.02627 D13 0.56451 0.00058 0.00000 -0.03076 -0.02949 0.53502 D14 -0.13718 -0.00100 0.00000 0.00520 0.00601 -0.13117 D15 1.84494 -0.00101 0.00000 0.02260 0.02510 1.87005 D16 -2.83017 0.00079 0.00000 -0.02101 -0.02168 -2.85185 D17 1.19526 -0.00091 0.00000 -0.20537 -0.20455 0.99071 D18 -2.96940 -0.00098 0.00000 -0.18948 -0.18813 3.12566 D19 -0.98167 -0.00034 0.00000 -0.18255 -0.18240 -1.16407 D20 -2.89362 -0.00091 0.00000 -0.19439 -0.19386 -3.08748 D21 -0.77510 -0.00098 0.00000 -0.17850 -0.17743 -0.95253 D22 1.21263 -0.00034 0.00000 -0.17157 -0.17170 1.04092 D23 -0.89145 -0.00105 0.00000 -0.20495 -0.20462 -1.09607 D24 1.22708 -0.00112 0.00000 -0.18907 -0.18820 1.03888 D25 -3.06838 -0.00048 0.00000 -0.18214 -0.18247 3.03234 D26 1.60425 -0.00080 0.00000 -0.21953 -0.21847 1.38578 D27 -2.66375 -0.00060 0.00000 -0.21259 -0.21311 -2.87686 D28 -0.52874 -0.00021 0.00000 -0.22244 -0.22416 -0.75290 D29 -0.58890 -0.00107 0.00000 -0.21768 -0.21664 -0.80555 D30 1.42628 -0.00087 0.00000 -0.21074 -0.21129 1.21500 D31 -2.72189 -0.00049 0.00000 -0.22058 -0.22233 -2.94422 D32 -2.57298 -0.00077 0.00000 -0.22634 -0.22470 -2.79768 D33 -0.55779 -0.00057 0.00000 -0.21940 -0.21935 -0.77714 D34 1.57722 -0.00018 0.00000 -0.22925 -0.23039 1.34682 D35 -0.36071 0.00065 0.00000 0.23045 0.23148 -0.12922 D36 -2.03055 -0.00090 0.00000 0.17386 0.17576 -1.85479 D37 1.56547 -0.00033 0.00000 0.15826 0.15754 1.72302 D38 -2.02926 0.00086 0.00000 0.13886 0.14087 -1.88839 D39 2.58408 -0.00069 0.00000 0.08226 0.08515 2.66923 D40 -0.10308 -0.00012 0.00000 0.06666 0.06693 -0.03615 D41 1.45860 0.00149 0.00000 0.18936 0.18854 1.64714 D42 -0.21124 -0.00006 0.00000 0.13276 0.13282 -0.07843 D43 -2.89840 0.00051 0.00000 0.11716 0.11460 -2.78380 Item Value Threshold Converged? Maximum Force 0.006599 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.399267 0.001800 NO RMS Displacement 0.112636 0.001200 NO Predicted change in Energy=-3.567360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820626 0.733422 -0.161236 2 1 0 -4.856260 0.754440 0.175141 3 6 0 -3.041402 1.893313 0.034380 4 1 0 -3.514969 2.754323 0.503304 5 6 0 -1.661963 1.868315 -0.083902 6 1 0 -1.062990 2.738779 0.170829 7 6 0 -3.266231 -0.487272 -0.516435 8 1 0 -3.888236 -1.378438 -0.540214 9 6 0 -1.774519 -0.864203 1.222658 10 1 0 -2.592380 -1.196673 1.850814 11 1 0 -1.271137 -1.640396 0.652443 12 6 0 -1.124342 0.327326 1.477135 13 1 0 -0.091404 0.481637 1.181862 14 1 0 -1.454333 0.958578 2.295286 15 1 0 -2.373714 -0.536335 -1.129847 16 1 0 -1.187673 1.175243 -0.769023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089095 0.000000 3 C 1.410958 2.147220 0.000000 4 H 2.149204 2.430285 1.088803 0.000000 5 C 2.440039 3.392838 1.384726 2.136223 0.000000 6 H 3.425826 4.280948 2.155816 2.474466 1.086906 7 C 1.386945 2.132679 2.453800 3.407298 2.882629 8 H 2.146660 2.449076 3.428067 4.278782 3.963069 9 C 2.941788 3.635164 3.258971 4.079260 3.030910 10 H 3.046670 3.426350 3.612349 4.275198 3.742051 11 H 3.577287 4.337760 4.000367 4.936656 3.606383 12 C 3.181057 3.975529 2.865132 3.543128 2.258433 13 H 3.971701 4.877680 3.465838 4.164894 2.447793 14 H 3.418265 4.013701 2.916199 3.268351 2.555634 15 H 2.155005 3.087414 2.775684 3.846826 2.717155 16 H 2.738074 3.811436 2.144153 3.086845 1.083832 6 7 8 9 10 6 H 0.000000 7 C 3.966612 0.000000 8 H 5.043717 1.087029 0.000000 9 C 3.820222 2.322009 2.799992 0.000000 10 H 4.544136 2.561483 2.725673 1.083519 0.000000 11 H 4.410494 2.583867 2.887951 1.086745 1.838115 12 C 2.743230 3.037364 3.823407 1.381025 2.148801 13 H 2.657228 3.728609 4.565234 2.155418 3.085304 14 H 2.799211 3.644068 4.407447 2.139060 2.477461 15 H 3.759804 1.084097 1.830459 2.449655 3.060752 16 H 1.828528 2.673604 3.723799 2.910416 3.802990 11 12 13 14 15 11 H 0.000000 12 C 2.138596 0.000000 13 H 2.484970 1.085338 0.000000 14 H 3.080123 1.084778 1.823392 0.000000 15 H 2.368794 3.017151 3.404292 3.848579 0.000000 16 H 3.155211 2.401708 2.342830 3.083511 2.113383 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 1.310307 -0.709194 -0.312079 2 1 0 1.841788 -1.206186 -1.122421 3 6 0 1.329515 0.701268 -0.279954 4 1 0 1.881005 1.222992 -1.060439 5 6 0 0.456764 1.420069 0.519481 6 1 0 0.407244 2.504177 0.459289 7 6 0 0.450054 -1.462180 0.473155 8 1 0 0.386953 -2.537829 0.329527 9 6 0 -1.628405 -0.663536 -0.185557 10 1 0 -1.583381 -1.282036 -1.074063 11 1 0 -2.102041 -1.116120 0.681536 12 6 0 -1.535591 0.711549 -0.273639 13 1 0 -1.989747 1.357375 0.471082 14 1 0 -1.382197 1.181720 -1.239119 15 1 0 0.138349 -1.112542 1.450836 16 1 0 0.106158 1.000590 1.455325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3178703 3.4436161 2.2516372 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7022856283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999323 0.004378 -0.005083 0.036182 Ang= 4.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543325746 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001850868 -0.005173519 -0.002662925 2 1 0.000049610 -0.000028843 0.000117962 3 6 0.003480794 -0.001322305 -0.000626427 4 1 0.000105261 0.000138136 -0.000146606 5 6 -0.005453912 -0.000700091 -0.001123566 6 1 -0.000605957 0.000374091 0.000385456 7 6 -0.004189731 0.006608723 0.001170645 8 1 0.000205712 -0.000051366 -0.000277382 9 6 0.002611915 0.001086709 -0.001884181 10 1 -0.000378706 0.000552544 -0.000185627 11 1 -0.000676784 -0.000690169 0.000753169 12 6 0.002261760 0.000525104 0.004551963 13 1 0.000696554 -0.002446023 -0.000127192 14 1 -0.000271484 -0.000069102 0.000110611 15 1 -0.000097730 -0.000162547 0.000608966 16 1 0.000411831 0.001358659 -0.000664867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608723 RMS 0.002018517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006820284 RMS 0.001124241 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05145 0.00184 0.00490 0.01021 0.01194 Eigenvalues --- 0.01438 0.01715 0.02243 0.02354 0.02815 Eigenvalues --- 0.03395 0.03538 0.03971 0.04235 0.04544 Eigenvalues --- 0.04639 0.05060 0.05444 0.05854 0.06386 Eigenvalues --- 0.06976 0.07873 0.08991 0.09449 0.10529 Eigenvalues --- 0.10932 0.15524 0.17831 0.29071 0.35755 Eigenvalues --- 0.37698 0.38848 0.38865 0.39490 0.39605 Eigenvalues --- 0.39663 0.39733 0.39769 0.39804 0.40148 Eigenvalues --- 0.40824 0.56854 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 -0.71816 -0.50748 0.17085 -0.14089 0.13457 D7 D10 R14 D13 R3 1 -0.13282 -0.13248 0.12027 0.11708 0.10291 RFO step: Lambda0=2.266339784D-04 Lambda=-1.17425847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04130387 RMS(Int)= 0.00092612 Iteration 2 RMS(Cart)= 0.00111607 RMS(Int)= 0.00024919 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00001 0.00000 -0.00024 -0.00024 2.05785 R2 2.66632 -0.00075 0.00000 -0.00366 -0.00369 2.66264 R3 2.62095 -0.00682 0.00000 -0.01996 -0.01989 2.60106 R4 2.05754 0.00000 0.00000 0.00026 0.00026 2.05780 R5 2.61675 -0.00360 0.00000 -0.00975 -0.00985 2.60690 R6 2.05395 0.00006 0.00000 0.00052 0.00052 2.05447 R7 4.26782 0.00303 0.00000 0.03607 0.03599 4.30381 R8 2.04815 -0.00027 0.00000 0.00048 0.00048 2.04862 R9 2.05419 -0.00007 0.00000 0.00050 0.00050 2.05469 R10 4.38796 0.00172 0.00000 -0.08137 -0.08127 4.30669 R11 2.04865 -0.00042 0.00000 0.00006 0.00006 2.04870 R12 2.04755 0.00001 0.00000 0.00106 0.00106 2.04861 R13 2.05365 -0.00022 0.00000 -0.00126 -0.00126 2.05239 R14 2.60976 -0.00034 0.00000 0.00845 0.00848 2.61824 R15 2.05099 0.00035 0.00000 0.00019 0.00019 2.05118 R16 2.04993 0.00013 0.00000 -0.00081 -0.00081 2.04912 A1 2.05609 0.00019 0.00000 0.00386 0.00367 2.05977 A2 2.06711 0.00025 0.00000 0.00692 0.00675 2.07386 A3 2.13918 -0.00047 0.00000 -0.01174 -0.01145 2.12773 A4 2.05961 -0.00006 0.00000 0.00431 0.00411 2.06372 A5 2.12172 0.00058 0.00000 0.00430 0.00434 2.12606 A6 2.07641 -0.00045 0.00000 -0.00411 -0.00420 2.07221 A7 2.11122 -0.00026 0.00000 -0.01378 -0.01380 2.09743 A8 1.76238 0.00122 0.00000 0.01392 0.01348 1.77587 A9 2.09610 -0.00011 0.00000 0.01261 0.01256 2.10866 A10 1.82686 -0.00089 0.00000 -0.01195 -0.01146 1.81540 A11 2.00327 -0.00008 0.00000 -0.00280 -0.00274 2.00052 A12 1.46704 0.00079 0.00000 0.01070 0.01035 1.47740 A13 2.09258 -0.00028 0.00000 0.00224 0.00213 2.09470 A14 1.78018 0.00095 0.00000 0.01874 0.01827 1.79845 A15 2.11044 0.00030 0.00000 0.00369 0.00383 2.11426 A16 1.82441 -0.00007 0.00000 -0.00905 -0.00872 1.81569 A17 2.00601 -0.00003 0.00000 -0.01076 -0.01079 1.99522 A18 1.45810 -0.00088 0.00000 0.00026 0.00016 1.45826 A19 1.56989 -0.00113 0.00000 0.01604 0.01634 1.58623 A20 1.59133 -0.00021 0.00000 -0.01071 -0.01032 1.58101 A21 1.87591 0.00144 0.00000 0.01995 0.01933 1.89524 A22 2.02046 -0.00017 0.00000 0.00168 0.00161 2.02207 A23 2.10980 -0.00041 0.00000 -0.01194 -0.01201 2.09778 A24 2.08845 0.00050 0.00000 0.00054 0.00034 2.08880 A25 1.92758 -0.00330 0.00000 -0.02087 -0.02176 1.90582 A26 1.51226 0.00249 0.00000 0.04843 0.04879 1.56105 A27 1.62266 0.00127 0.00000 -0.01706 -0.01667 1.60599 A28 2.11835 -0.00075 0.00000 -0.02539 -0.02529 2.09306 A29 2.09189 0.00007 0.00000 0.00559 0.00544 2.09733 A30 1.99541 0.00066 0.00000 0.01755 0.01767 2.01308 D1 -0.00916 -0.00030 0.00000 0.00115 0.00120 -0.00796 D2 2.88942 -0.00007 0.00000 0.02169 0.02157 2.91100 D3 -2.92942 -0.00016 0.00000 0.00522 0.00555 -2.92387 D4 -0.03084 0.00008 0.00000 0.02576 0.02592 -0.00491 D5 0.09514 0.00014 0.00000 0.00640 0.00637 0.10151 D6 -1.90695 -0.00032 0.00000 0.00297 0.00281 -1.90414 D7 2.81219 0.00009 0.00000 -0.00931 -0.00922 2.80297 D8 3.01407 -0.00001 0.00000 0.00192 0.00159 3.01566 D9 1.01198 -0.00048 0.00000 -0.00152 -0.00197 1.01001 D10 -0.55207 -0.00006 0.00000 -0.01380 -0.01400 -0.56607 D11 -3.02748 -0.00063 0.00000 0.01837 0.01874 -3.00874 D12 -1.02627 -0.00097 0.00000 0.00696 0.00754 -1.01872 D13 0.53502 0.00063 0.00000 0.02991 0.03021 0.56523 D14 -0.13117 -0.00034 0.00000 0.04025 0.04035 -0.09083 D15 1.87005 -0.00068 0.00000 0.02884 0.02914 1.89919 D16 -2.85185 0.00092 0.00000 0.05180 0.05181 -2.80004 D17 0.99071 -0.00049 0.00000 -0.07025 -0.06981 0.92089 D18 3.12566 -0.00085 0.00000 -0.08158 -0.08144 3.04422 D19 -1.16407 -0.00016 0.00000 -0.06181 -0.06188 -1.22595 D20 -3.08748 -0.00061 0.00000 -0.08436 -0.08401 3.11170 D21 -0.95253 -0.00096 0.00000 -0.09569 -0.09563 -1.04816 D22 1.04092 -0.00028 0.00000 -0.07592 -0.07607 0.96486 D23 -1.09607 -0.00050 0.00000 -0.08472 -0.08446 -1.18053 D24 1.03888 -0.00086 0.00000 -0.09604 -0.09609 0.94280 D25 3.03234 -0.00017 0.00000 -0.07628 -0.07653 2.95581 D26 1.38578 -0.00030 0.00000 -0.06313 -0.06324 1.32254 D27 -2.87686 -0.00050 0.00000 -0.06119 -0.06145 -2.93831 D28 -0.75290 0.00027 0.00000 -0.06035 -0.06089 -0.81379 D29 -0.80555 -0.00039 0.00000 -0.07042 -0.07031 -0.87586 D30 1.21500 -0.00060 0.00000 -0.06849 -0.06852 1.14648 D31 -2.94422 0.00017 0.00000 -0.06764 -0.06796 -3.01219 D32 -2.79768 -0.00015 0.00000 -0.05944 -0.05931 -2.85699 D33 -0.77714 -0.00036 0.00000 -0.05750 -0.05751 -0.83466 D34 1.34682 0.00041 0.00000 -0.05666 -0.05696 1.28986 D35 -0.12922 -0.00022 0.00000 0.06891 0.06869 -0.06054 D36 -1.85479 -0.00078 0.00000 0.03382 0.03384 -1.82095 D37 1.72302 -0.00088 0.00000 0.03546 0.03524 1.75826 D38 -1.88839 0.00040 0.00000 0.04081 0.04084 -1.84755 D39 2.66923 -0.00016 0.00000 0.00573 0.00599 2.67522 D40 -0.03615 -0.00026 0.00000 0.00737 0.00739 -0.02876 D41 1.64714 0.00068 0.00000 0.06886 0.06864 1.71578 D42 -0.07843 0.00012 0.00000 0.03378 0.03379 -0.04463 D43 -2.78380 0.00002 0.00000 0.03541 0.03519 -2.74862 Item Value Threshold Converged? Maximum Force 0.006820 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.163596 0.001800 NO RMS Displacement 0.041313 0.001200 NO Predicted change in Energy=-5.496447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822706 0.722203 -0.170801 2 1 0 -4.865252 0.733913 0.143535 3 6 0 -3.055886 1.885987 0.036304 4 1 0 -3.540010 2.747429 0.493831 5 6 0 -1.681078 1.880837 -0.077439 6 1 0 -1.105929 2.758417 0.207197 7 6 0 -3.243314 -0.481264 -0.503228 8 1 0 -3.848081 -1.384055 -0.541146 9 6 0 -1.803084 -0.853096 1.223423 10 1 0 -2.625566 -1.135439 1.870751 11 1 0 -1.334249 -1.663212 0.672538 12 6 0 -1.093909 0.312222 1.465801 13 1 0 -0.061356 0.395066 1.141535 14 1 0 -1.375537 0.960463 2.288162 15 1 0 -2.341538 -0.522456 -1.103591 16 1 0 -1.184683 1.225043 -0.783675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088966 0.000000 3 C 1.409006 2.147692 0.000000 4 H 2.150161 2.435820 1.088940 0.000000 5 C 2.436743 3.391641 1.379515 2.129075 0.000000 6 H 3.416127 4.270267 2.143051 2.450924 1.087180 7 C 1.376421 2.127356 2.435180 3.392140 2.863808 8 H 2.138720 2.447288 3.413825 4.270275 3.945940 9 C 2.916214 3.614088 3.237490 4.063619 3.030101 10 H 3.008639 3.390272 3.560812 4.220045 3.712872 11 H 3.548781 4.300470 3.995703 4.934681 3.639098 12 C 3.208253 4.018612 2.893018 3.585857 2.277478 13 H 3.997124 4.918154 3.523009 4.249020 2.513347 14 H 3.477341 4.102300 2.958214 3.331339 2.556660 15 H 2.147820 3.082681 2.758669 3.831480 2.695369 16 H 2.754564 3.827207 2.147233 3.081760 1.084085 6 7 8 9 10 6 H 0.000000 7 C 3.945713 0.000000 8 H 5.023892 1.087296 0.000000 9 C 3.815988 2.279000 2.752750 0.000000 10 H 4.498758 2.538765 2.715437 1.084079 0.000000 11 H 4.451908 2.534552 2.805407 1.086080 1.838956 12 C 2.751018 3.021032 3.806660 1.385512 2.146085 13 H 2.747645 3.687554 4.509542 2.144348 3.073983 14 H 2.763285 3.654999 4.428907 2.146034 2.475804 15 H 3.742863 1.084128 1.824382 2.411276 3.050103 16 H 1.827366 2.688511 3.736295 2.954576 3.833274 11 12 13 14 15 11 H 0.000000 12 C 2.142282 0.000000 13 H 2.465101 1.085438 0.000000 14 H 3.081496 1.084347 1.833439 0.000000 15 H 2.338930 2.975743 3.328915 3.825728 0.000000 16 H 3.238046 2.429325 2.378479 3.089111 2.120003 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 1.308045 -0.725780 -0.296889 2 1 0 1.850459 -1.241941 -1.087592 3 6 0 1.337053 0.682878 -0.285055 4 1 0 1.905654 1.193109 -1.061037 5 6 0 0.476518 1.421416 0.500504 6 1 0 0.435982 2.503068 0.398792 7 6 0 0.424253 -1.441828 0.478174 8 1 0 0.346751 -2.519880 0.359803 9 6 0 -1.606044 -0.663613 -0.204553 10 1 0 -1.539673 -1.243121 -1.118333 11 1 0 -2.089254 -1.155777 0.634405 12 6 0 -1.555533 0.720172 -0.251783 13 1 0 -2.034059 1.306340 0.526418 14 1 0 -1.422584 1.228554 -1.200298 15 1 0 0.102752 -1.074747 1.446276 16 1 0 0.138218 1.044921 1.459173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570861 3.4483069 2.2559036 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0984884879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002062 0.000803 0.002587 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543732358 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001558482 0.003952173 0.000311493 2 1 0.000063740 -0.000039193 0.000330652 3 6 -0.001401941 0.000308040 -0.000875795 4 1 -0.000146943 -0.000417961 0.000680589 5 6 0.001556963 0.000943414 0.000288982 6 1 -0.000050888 0.000296260 -0.000490281 7 6 0.000241748 -0.005080666 -0.002030351 8 1 -0.000113014 -0.000060878 -0.000238566 9 6 0.001458922 0.002753473 0.000693972 10 1 -0.000085768 -0.000314606 -0.000465824 11 1 -0.000260689 -0.000842173 0.001049484 12 6 -0.000047899 -0.002257688 0.000347999 13 1 0.000454203 0.000280738 -0.000010111 14 1 0.000201775 -0.000146437 0.000057958 15 1 -0.000371801 0.000585513 0.000032600 16 1 0.000060073 0.000039992 0.000317199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080666 RMS 0.001242443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004193683 RMS 0.000633259 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05094 -0.00095 0.00508 0.01111 0.01163 Eigenvalues --- 0.01566 0.01718 0.02265 0.02363 0.02808 Eigenvalues --- 0.03395 0.03579 0.03832 0.04246 0.04542 Eigenvalues --- 0.04620 0.05076 0.05471 0.05869 0.06369 Eigenvalues --- 0.07000 0.07890 0.08951 0.09581 0.10545 Eigenvalues --- 0.10978 0.15714 0.17893 0.29555 0.35833 Eigenvalues --- 0.37738 0.38850 0.38873 0.39491 0.39606 Eigenvalues --- 0.39665 0.39734 0.39769 0.39805 0.40160 Eigenvalues --- 0.40828 0.57137 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D10 1 -0.70582 -0.51866 0.17181 -0.15244 -0.13209 D7 D16 R14 D13 R3 1 -0.12843 0.12620 0.11947 0.11377 0.10591 RFO step: Lambda0=3.263196565D-05 Lambda=-1.55320240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09543711 RMS(Int)= 0.00569821 Iteration 2 RMS(Cart)= 0.00655268 RMS(Int)= 0.00203409 Iteration 3 RMS(Cart)= 0.00002884 RMS(Int)= 0.00203388 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00203388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00003 0.00000 0.00000 0.00000 2.05785 R2 2.66264 0.00039 0.00000 -0.00372 -0.00387 2.65876 R3 2.60106 0.00419 0.00000 0.06679 0.06595 2.66701 R4 2.05780 0.00002 0.00000 0.00064 0.00064 2.05844 R5 2.60690 0.00196 0.00000 0.01469 0.01536 2.62227 R6 2.05447 0.00008 0.00000 -0.00009 -0.00009 2.05438 R7 4.30381 0.00109 0.00000 0.10532 0.10546 4.40927 R8 2.04862 -0.00020 0.00000 -0.00237 -0.00237 2.04625 R9 2.05469 0.00012 0.00000 0.00003 0.00003 2.05473 R10 4.30669 0.00171 0.00000 -0.14132 -0.14128 4.16540 R11 2.04870 -0.00035 0.00000 0.00048 0.00048 2.04918 R12 2.04861 -0.00013 0.00000 0.00048 0.00048 2.04909 R13 2.05239 -0.00002 0.00000 0.00538 0.00538 2.05778 R14 2.61824 -0.00082 0.00000 -0.01345 -0.01341 2.60483 R15 2.05118 0.00046 0.00000 0.00293 0.00293 2.05411 R16 2.04912 -0.00010 0.00000 -0.00244 -0.00244 2.04668 A1 2.05977 -0.00020 0.00000 0.00092 0.00016 2.05993 A2 2.07386 -0.00005 0.00000 -0.00221 -0.00226 2.07161 A3 2.12773 0.00019 0.00000 -0.00362 -0.00352 2.12421 A4 2.06372 -0.00053 0.00000 -0.01447 -0.01591 2.04781 A5 2.12606 0.00050 0.00000 0.01378 0.01577 2.14183 A6 2.07221 -0.00004 0.00000 -0.00092 -0.00191 2.07029 A7 2.09743 0.00004 0.00000 0.00141 0.00019 2.09762 A8 1.77587 -0.00034 0.00000 -0.00390 -0.00799 1.76787 A9 2.10866 -0.00001 0.00000 0.00488 0.00570 2.11436 A10 1.81540 0.00045 0.00000 0.03427 0.03795 1.85334 A11 2.00052 -0.00007 0.00000 0.00443 0.00496 2.00548 A12 1.47740 -0.00001 0.00000 -0.05857 -0.05905 1.41835 A13 2.09470 0.00035 0.00000 -0.00302 -0.00377 2.09093 A14 1.79845 -0.00122 0.00000 -0.04172 -0.04465 1.75380 A15 2.11426 -0.00042 0.00000 -0.04179 -0.04082 2.07344 A16 1.81569 0.00078 0.00000 0.00542 0.00840 1.82409 A17 1.99522 0.00009 0.00000 0.01868 0.01649 2.01171 A18 1.45826 0.00042 0.00000 0.10505 0.10400 1.56226 A19 1.58623 -0.00056 0.00000 0.02533 0.02747 1.61370 A20 1.58101 -0.00022 0.00000 -0.01384 -0.01087 1.57014 A21 1.89524 0.00104 0.00000 0.05674 0.04829 1.94352 A22 2.02207 -0.00044 0.00000 -0.03766 -0.03842 1.98365 A23 2.09778 0.00005 0.00000 0.02331 0.02233 2.12011 A24 2.08880 0.00024 0.00000 -0.01678 -0.01711 2.07169 A25 1.90582 0.00022 0.00000 -0.02598 -0.03287 1.87294 A26 1.56105 0.00011 0.00000 0.04214 0.04593 1.60698 A27 1.60599 -0.00026 0.00000 -0.05327 -0.05147 1.55452 A28 2.09306 0.00026 0.00000 0.00434 0.00328 2.09634 A29 2.09733 -0.00018 0.00000 0.00748 0.00796 2.10529 A30 2.01308 -0.00011 0.00000 0.00460 0.00486 2.01794 D1 -0.00796 -0.00009 0.00000 0.01310 0.01295 0.00499 D2 2.91100 -0.00047 0.00000 0.00452 0.00214 2.91313 D3 -2.92387 0.00023 0.00000 0.03835 0.04017 -2.88370 D4 -0.00491 -0.00015 0.00000 0.02978 0.02936 0.02445 D5 0.10151 0.00008 0.00000 0.03575 0.03513 0.13664 D6 -1.90414 -0.00019 0.00000 0.06153 0.05881 -1.84532 D7 2.80297 0.00014 0.00000 -0.02860 -0.02787 2.77510 D8 3.01566 -0.00026 0.00000 0.01069 0.00804 3.02370 D9 1.01001 -0.00053 0.00000 0.03646 0.03172 1.04173 D10 -0.56607 -0.00020 0.00000 -0.05366 -0.05497 -0.62103 D11 -3.00874 -0.00010 0.00000 -0.01609 -0.01293 -3.02167 D12 -1.01872 0.00024 0.00000 0.02476 0.02907 -0.98965 D13 0.56523 0.00002 0.00000 -0.04589 -0.04440 0.52083 D14 -0.09083 -0.00054 0.00000 -0.02636 -0.02556 -0.11638 D15 1.89919 -0.00020 0.00000 0.01449 0.01644 1.91563 D16 -2.80004 -0.00042 0.00000 -0.05616 -0.05702 -2.85707 D17 0.92089 -0.00032 0.00000 -0.18744 -0.18336 0.73754 D18 3.04422 0.00005 0.00000 -0.17105 -0.16888 2.87534 D19 -1.22595 -0.00006 0.00000 -0.16531 -0.16423 -1.39018 D20 3.11170 -0.00023 0.00000 -0.17277 -0.17002 2.94168 D21 -1.04816 0.00014 0.00000 -0.15639 -0.15554 -1.20370 D22 0.96486 0.00003 0.00000 -0.15065 -0.15089 0.81397 D23 -1.18053 -0.00030 0.00000 -0.18146 -0.17969 -1.36022 D24 0.94280 0.00007 0.00000 -0.16508 -0.16521 0.77758 D25 2.95581 -0.00004 0.00000 -0.15933 -0.16056 2.79525 D26 1.32254 0.00033 0.00000 -0.14304 -0.14241 1.18013 D27 -2.93831 -0.00013 0.00000 -0.18054 -0.18072 -3.11903 D28 -0.81379 0.00027 0.00000 -0.19170 -0.19303 -1.00681 D29 -0.87586 0.00015 0.00000 -0.12227 -0.12132 -0.99717 D30 1.14648 -0.00031 0.00000 -0.15977 -0.15963 0.98685 D31 -3.01219 0.00009 0.00000 -0.17093 -0.17193 3.09907 D32 -2.85699 -0.00003 0.00000 -0.16491 -0.16506 -3.02205 D33 -0.83466 -0.00048 0.00000 -0.20242 -0.20337 -1.03802 D34 1.28986 -0.00009 0.00000 -0.21357 -0.21567 1.07419 D35 -0.06054 0.00029 0.00000 0.21120 0.21309 0.15255 D36 -1.82095 -0.00011 0.00000 0.17372 0.17620 -1.64474 D37 1.75826 0.00002 0.00000 0.12986 0.13055 1.88881 D38 -1.84755 0.00027 0.00000 0.13055 0.13158 -1.71597 D39 2.67522 -0.00013 0.00000 0.09307 0.09469 2.76992 D40 -0.02876 0.00000 0.00000 0.04921 0.04904 0.02028 D41 1.71578 0.00081 0.00000 0.22329 0.22248 1.93826 D42 -0.04463 0.00041 0.00000 0.18581 0.18559 0.14096 D43 -2.74862 0.00054 0.00000 0.14195 0.13994 -2.60868 Item Value Threshold Converged? Maximum Force 0.004194 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.334050 0.001800 NO RMS Displacement 0.096464 0.001200 NO Predicted change in Energy=-1.284845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811144 0.698143 -0.180013 2 1 0 -4.852482 0.670639 0.137335 3 6 0 -3.079888 1.877284 0.053267 4 1 0 -3.599157 2.698706 0.545360 5 6 0 -1.698386 1.938280 -0.062021 6 1 0 -1.164303 2.837494 0.234671 7 6 0 -3.174440 -0.514338 -0.521080 8 1 0 -3.756388 -1.430453 -0.586822 9 6 0 -1.888066 -0.802670 1.245490 10 1 0 -2.739266 -0.970311 1.895976 11 1 0 -1.488597 -1.714819 0.804838 12 6 0 -1.041272 0.269184 1.430138 13 1 0 -0.034300 0.245333 1.021500 14 1 0 -1.198766 0.962347 2.247289 15 1 0 -2.290278 -0.481744 -1.148038 16 1 0 -1.165445 1.298983 -0.754694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088968 0.000000 3 C 1.406957 2.145961 0.000000 4 H 2.138541 2.418753 1.089280 0.000000 5 C 2.452673 3.405140 1.387645 2.135437 0.000000 6 H 3.428492 4.278715 2.150437 2.458517 1.087133 7 C 1.411322 2.157199 2.461437 3.411940 2.899104 8 H 2.167813 2.477986 3.436348 4.284450 3.982354 9 C 2.825371 3.490903 3.166068 3.959501 3.042757 10 H 2.870957 3.201752 3.408871 4.003157 3.657470 11 H 3.490923 4.177522 4.000034 4.899081 3.760397 12 C 3.232457 4.044481 2.938999 3.637057 2.333285 13 H 3.989137 4.917063 3.588363 4.353614 2.609458 14 H 3.575768 4.229260 3.031413 3.416633 2.556361 15 H 2.154586 3.089508 2.762541 3.833540 2.717772 16 H 2.773263 3.845097 2.156925 3.093916 1.082830 6 7 8 9 10 6 H 0.000000 7 C 3.980778 0.000000 8 H 5.060546 1.087314 0.000000 9 C 3.846607 2.204237 2.691115 0.000000 10 H 4.442952 2.497889 2.722233 1.084332 0.000000 11 H 4.599327 2.457901 2.675903 1.088929 1.819078 12 C 2.835576 2.995257 3.785333 1.378415 2.153262 13 H 2.935184 3.580102 4.387356 2.141245 3.091818 14 H 2.750999 3.707796 4.505453 2.143367 2.496343 15 H 3.767898 1.084380 1.834254 2.448212 3.115495 16 H 1.829170 2.716389 3.767092 2.989959 3.827879 11 12 13 14 15 11 H 0.000000 12 C 2.127761 0.000000 13 H 2.450330 1.086989 0.000000 14 H 3.054813 1.083058 1.836477 0.000000 15 H 2.444768 2.961571 3.213250 3.847733 0.000000 16 H 3.408748 2.418551 2.354683 3.020982 2.142652 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 1.260914 -0.792312 -0.279766 2 1 0 1.757764 -1.358764 -1.065975 3 6 0 1.366259 0.610407 -0.308191 4 1 0 1.938429 1.052562 -1.122839 5 6 0 0.570598 1.438247 0.471016 6 1 0 0.607470 2.516410 0.336614 7 6 0 0.309659 -1.448479 0.530411 8 1 0 0.179696 -2.524806 0.447452 9 6 0 -1.558080 -0.602589 -0.278713 10 1 0 -1.429959 -1.107960 -1.229482 11 1 0 -2.131746 -1.176589 0.447370 12 6 0 -1.565866 0.772956 -0.190143 13 1 0 -2.025650 1.261753 0.664971 14 1 0 -1.461839 1.383613 -1.078563 15 1 0 0.069634 -1.026746 1.500158 16 1 0 0.195290 1.111152 1.432616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2965747 3.4804696 2.2647948 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7818022402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.002541 0.001221 0.021600 Ang= 2.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542429839 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0105 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 0.008831827 -0.014490557 -0.005086633 2 1 0.000254455 -0.000368113 0.000057698 3 6 0.002391246 -0.001780196 -0.000746889 4 1 0.000448588 0.000809430 -0.000971223 5 6 -0.004430350 -0.002612253 0.002098959 6 1 0.000035050 -0.000411119 0.000407291 7 6 -0.007925490 0.021263349 0.006586968 8 1 0.000290064 0.000204204 -0.000119170 9 6 -0.002392403 -0.013537884 -0.004776139 10 1 0.001179356 0.001984948 0.002126616 11 1 -0.000728358 0.000817132 -0.000495988 12 6 0.002015418 0.008823729 0.000555303 13 1 -0.000229376 -0.000394646 0.001234423 14 1 0.000051255 0.000894757 0.000047559 15 1 0.000727981 -0.002182359 0.000599700 16 1 -0.000519264 0.000979578 -0.001518475 ------------------------------------------------------------------- Cartesian Forces: Max 0.021263349 RMS 0.005066280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018097267 RMS 0.002417346 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05127 -0.00194 0.00440 0.00818 0.01172 Eigenvalues --- 0.01568 0.01662 0.02255 0.02354 0.02760 Eigenvalues --- 0.03357 0.03617 0.03984 0.04411 0.04603 Eigenvalues --- 0.04932 0.05092 0.05462 0.05869 0.06545 Eigenvalues --- 0.06999 0.08034 0.08915 0.09757 0.10537 Eigenvalues --- 0.10931 0.15981 0.18030 0.30235 0.36076 Eigenvalues --- 0.37900 0.38846 0.38994 0.39491 0.39609 Eigenvalues --- 0.39667 0.39734 0.39774 0.39807 0.40338 Eigenvalues --- 0.40790 0.57654 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 -0.69858 -0.52620 0.17618 -0.15197 0.13062 D10 R14 D7 D13 D37 1 -0.12857 0.12378 -0.12185 0.12166 0.09780 RFO step: Lambda0=2.164008167D-06 Lambda=-4.01634962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.09491342 RMS(Int)= 0.00539040 Iteration 2 RMS(Cart)= 0.00589591 RMS(Int)= 0.00105925 Iteration 3 RMS(Cart)= 0.00001758 RMS(Int)= 0.00105908 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 -0.00022 0.00000 0.00037 0.00037 2.05822 R2 2.65876 -0.00224 0.00000 -0.00633 -0.00639 2.65237 R3 2.66701 -0.01810 0.00000 -0.11070 -0.11003 2.55698 R4 2.05844 -0.00004 0.00000 0.00013 0.00013 2.05857 R5 2.62227 -0.00528 0.00000 -0.00721 -0.00795 2.61432 R6 2.05438 -0.00021 0.00000 0.00041 0.00041 2.05479 R7 4.40927 -0.00133 0.00000 -0.05146 -0.05190 4.35737 R8 2.04625 0.00014 0.00000 0.00327 0.00327 2.04952 R9 2.05473 -0.00032 0.00000 0.00140 0.00140 2.05613 R10 4.16540 -0.00066 0.00000 0.11217 0.11259 4.27800 R11 2.04918 0.00018 0.00000 0.00093 0.00093 2.05011 R12 2.04909 0.00004 0.00000 0.00396 0.00396 2.05305 R13 2.05778 -0.00075 0.00000 -0.00904 -0.00904 2.04874 R14 2.60483 0.00729 0.00000 0.03210 0.03230 2.63712 R15 2.05411 -0.00067 0.00000 -0.00107 -0.00107 2.05304 R16 2.04668 0.00060 0.00000 0.00211 0.00211 2.04879 A1 2.05993 -0.00012 0.00000 -0.00788 -0.00727 2.05265 A2 2.07161 -0.00111 0.00000 -0.01169 -0.01115 2.06045 A3 2.12421 0.00129 0.00000 0.02546 0.02386 2.14807 A4 2.04781 0.00116 0.00000 0.00338 0.00465 2.05246 A5 2.14183 -0.00097 0.00000 -0.00005 -0.00296 2.13888 A6 2.07029 -0.00008 0.00000 -0.00492 -0.00342 2.06687 A7 2.09762 0.00030 0.00000 -0.01800 -0.01693 2.08068 A8 1.76787 0.00164 0.00000 0.05775 0.05566 1.82354 A9 2.11436 -0.00082 0.00000 0.01033 0.00851 2.12287 A10 1.85334 -0.00117 0.00000 -0.02710 -0.02566 1.82769 A11 2.00548 0.00002 0.00000 -0.00884 -0.00896 1.99652 A12 1.41835 0.00059 0.00000 0.01233 0.01206 1.43041 A13 2.09093 -0.00130 0.00000 -0.03021 -0.02965 2.06128 A14 1.75380 0.00438 0.00000 0.05676 0.05489 1.80869 A15 2.07344 0.00137 0.00000 0.07202 0.07283 2.14627 A16 1.82409 -0.00201 0.00000 -0.02930 -0.02817 1.79592 A17 2.01171 -0.00030 0.00000 -0.02255 -0.02454 1.98716 A18 1.56226 -0.00192 0.00000 -0.06475 -0.06562 1.49664 A19 1.61370 0.00228 0.00000 0.12671 0.12599 1.73969 A20 1.57014 0.00166 0.00000 -0.00495 -0.00370 1.56644 A21 1.94352 -0.00370 0.00000 -0.07075 -0.07125 1.87227 A22 1.98365 0.00069 0.00000 0.01873 0.01691 2.00056 A23 2.12011 -0.00194 0.00000 -0.06132 -0.05930 2.06081 A24 2.07169 0.00141 0.00000 0.02334 0.02247 2.09416 A25 1.87294 -0.00127 0.00000 0.04481 0.04166 1.91461 A26 1.60698 0.00004 0.00000 -0.05744 -0.05685 1.55013 A27 1.55452 0.00116 0.00000 0.05009 0.04940 1.60392 A28 2.09634 0.00042 0.00000 -0.04290 -0.04144 2.05489 A29 2.10529 -0.00010 0.00000 0.03064 0.02766 2.13295 A30 2.01794 -0.00028 0.00000 -0.00206 -0.00132 2.01662 D1 0.00499 0.00019 0.00000 0.07254 0.07282 0.07781 D2 2.91313 0.00077 0.00000 0.06406 0.06402 2.97715 D3 -2.88370 0.00007 0.00000 0.04777 0.04847 -2.83523 D4 0.02445 0.00065 0.00000 0.03929 0.03967 0.06411 D5 0.13664 0.00060 0.00000 -0.09585 -0.09607 0.04058 D6 -1.84532 0.00059 0.00000 -0.08599 -0.08540 -1.93072 D7 2.77510 0.00001 0.00000 -0.05988 -0.05992 2.71518 D8 3.02370 0.00087 0.00000 -0.07034 -0.07104 2.95266 D9 1.04173 0.00085 0.00000 -0.06048 -0.06037 0.98136 D10 -0.62103 0.00027 0.00000 -0.03437 -0.03489 -0.65592 D11 -3.02167 -0.00047 0.00000 0.03846 0.03910 -2.98257 D12 -0.98965 -0.00057 0.00000 0.03820 0.03914 -0.95051 D13 0.52083 0.00097 0.00000 0.08869 0.08880 0.60963 D14 -0.11638 0.00027 0.00000 0.03095 0.03125 -0.08513 D15 1.91563 0.00018 0.00000 0.03068 0.03129 1.94693 D16 -2.85707 0.00172 0.00000 0.08117 0.08095 -2.77612 D17 0.73754 -0.00085 0.00000 -0.12800 -0.12778 0.60975 D18 2.87534 -0.00069 0.00000 -0.18585 -0.18609 2.68925 D19 -1.39018 -0.00094 0.00000 -0.18625 -0.18753 -1.57771 D20 2.94168 -0.00022 0.00000 -0.13172 -0.13126 2.81042 D21 -1.20370 -0.00005 0.00000 -0.18957 -0.18957 -1.39326 D22 0.81397 -0.00030 0.00000 -0.18997 -0.19101 0.62296 D23 -1.36022 0.00000 0.00000 -0.13673 -0.13664 -1.49687 D24 0.77758 0.00016 0.00000 -0.19459 -0.19495 0.58263 D25 2.79525 -0.00008 0.00000 -0.19499 -0.19639 2.59886 D26 1.18013 -0.00155 0.00000 -0.05296 -0.05424 1.12589 D27 -3.11903 -0.00074 0.00000 -0.03214 -0.03190 3.13226 D28 -1.00681 0.00069 0.00000 -0.02533 -0.02406 -1.03088 D29 -0.99717 -0.00124 0.00000 -0.03275 -0.03343 -1.03060 D30 0.98685 -0.00043 0.00000 -0.01193 -0.01109 0.97577 D31 3.09907 0.00100 0.00000 -0.00512 -0.00325 3.09582 D32 -3.02205 -0.00014 0.00000 0.01250 0.01018 -3.01187 D33 -1.03802 0.00067 0.00000 0.03332 0.03253 -1.00550 D34 1.07419 0.00210 0.00000 0.04013 0.04036 1.11456 D35 0.15255 -0.00176 0.00000 0.07712 0.07576 0.22832 D36 -1.64474 -0.00116 0.00000 0.13802 0.13805 -1.50669 D37 1.88881 -0.00120 0.00000 0.18086 0.18071 2.06952 D38 -1.71597 -0.00078 0.00000 0.00081 -0.00054 -1.71651 D39 2.76992 -0.00018 0.00000 0.06171 0.06176 2.83167 D40 0.02028 -0.00022 0.00000 0.10455 0.10441 0.12469 D41 1.93826 -0.00134 0.00000 0.03736 0.03592 1.97417 D42 0.14096 -0.00074 0.00000 0.09826 0.09821 0.23917 D43 -2.60868 -0.00078 0.00000 0.14110 0.14086 -2.46781 Item Value Threshold Converged? Maximum Force 0.018097 0.000450 NO RMS Force 0.002417 0.000300 NO Maximum Displacement 0.373321 0.001800 NO RMS Displacement 0.094104 0.001200 NO Predicted change in Energy=-3.049128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801989 0.694566 -0.261604 2 1 0 -4.872253 0.678556 -0.060218 3 6 0 -3.102927 1.876312 0.029623 4 1 0 -3.654752 2.683973 0.509051 5 6 0 -1.721961 1.951759 -0.004164 6 1 0 -1.229867 2.844963 0.373140 7 6 0 -3.186781 -0.480915 -0.527365 8 1 0 -3.796415 -1.381337 -0.565444 9 6 0 -1.887653 -0.826878 1.294021 10 1 0 -2.659478 -0.935842 2.050815 11 1 0 -1.541626 -1.760046 0.864097 12 6 0 -1.017660 0.259574 1.394869 13 1 0 -0.086944 0.215616 0.836163 14 1 0 -1.016535 0.921205 2.253751 15 1 0 -2.266194 -0.549910 -1.097195 16 1 0 -1.139142 1.390465 -0.726345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089164 0.000000 3 C 1.403576 2.138505 0.000000 4 H 2.138534 2.414140 1.089347 0.000000 5 C 2.444038 3.398312 1.383438 2.129603 0.000000 6 H 3.412173 4.260059 2.136503 2.434022 1.087350 7 C 1.353094 2.098431 2.423590 3.362985 2.887445 8 H 2.098028 2.378200 3.383387 4.207297 3.965844 9 C 2.898179 3.606679 3.222240 4.008103 3.071410 10 H 3.051368 3.458195 3.491429 4.058407 3.666076 11 H 3.521585 4.230155 4.044392 4.933626 3.816266 12 C 3.268884 4.141341 2.970871 3.690073 2.305823 13 H 3.903337 4.890500 3.536181 4.350752 2.528561 14 H 3.759937 4.503320 3.195623 3.620984 2.580280 15 H 2.146065 3.062024 2.802926 3.868606 2.783747 16 H 2.791238 3.858323 2.159627 3.086691 1.084562 6 7 8 9 10 6 H 0.000000 7 C 3.962561 0.000000 8 H 5.032865 1.088055 0.000000 9 C 3.842281 2.263818 2.721840 0.000000 10 H 4.376399 2.670584 2.887197 1.086427 0.000000 11 H 4.641588 2.505769 2.696495 1.084146 1.826802 12 C 2.788046 2.991386 3.775831 1.395505 2.134210 13 H 2.904157 3.457362 4.274919 2.130488 3.069066 14 H 2.698713 3.796118 4.580098 2.176171 2.487784 15 H 3.842007 1.084872 1.820881 2.436784 3.195870 16 H 1.825559 2.781094 3.843160 3.091724 3.928835 11 12 13 14 15 11 H 0.000000 12 C 2.152933 0.000000 13 H 2.453593 1.086424 0.000000 14 H 3.065283 1.084175 1.836178 0.000000 15 H 2.415801 2.902495 3.012147 3.867126 0.000000 16 H 3.552072 2.406911 2.220095 3.019306 2.274385 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 1.316807 -0.750555 -0.227492 2 1 0 1.911783 -1.316917 -0.942697 3 6 0 1.360363 0.649932 -0.309729 4 1 0 1.926908 1.089934 -1.129547 5 6 0 0.507891 1.464867 0.413510 6 1 0 0.484757 2.530852 0.200271 7 6 0 0.396406 -1.418966 0.505278 8 1 0 0.320475 -2.496345 0.373557 9 6 0 -1.579138 -0.669978 -0.307814 10 1 0 -1.515161 -1.051416 -1.323066 11 1 0 -2.104426 -1.317023 0.385566 12 6 0 -1.604162 0.713450 -0.126330 13 1 0 -1.958330 1.091831 0.828505 14 1 0 -1.676362 1.404268 -0.958791 15 1 0 0.040747 -1.068545 1.468428 16 1 0 0.180600 1.200866 1.413239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3634390 3.4077703 2.2202428 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5639963380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.001070 -0.003512 -0.019986 Ang= -2.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539706281 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015012731 0.024281656 0.006428590 2 1 0.000148579 0.000201717 0.003081728 3 6 0.004394755 0.002926370 -0.000147228 4 1 0.000066928 0.000311273 -0.000681116 5 6 -0.000775421 0.001007866 0.001061028 6 1 0.000762577 -0.000079218 -0.000461296 7 6 0.010070657 -0.030972699 -0.005350532 8 1 0.001003027 -0.001183432 -0.002653538 9 6 0.005648624 0.009817877 0.006240122 10 1 -0.002396160 -0.000509798 -0.002143315 11 1 -0.000679701 0.000313749 -0.004025649 12 6 -0.001622589 -0.008794247 -0.005947541 13 1 0.002678526 -0.000034062 0.003966122 14 1 -0.003754725 0.001312953 -0.001524229 15 1 0.001526536 0.001876321 0.002347920 16 1 -0.002058880 -0.000476326 -0.000191064 ------------------------------------------------------------------- Cartesian Forces: Max 0.030972699 RMS 0.007017148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029494148 RMS 0.003603477 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05149 -0.00286 0.00549 0.01006 0.01379 Eigenvalues --- 0.01575 0.01736 0.02268 0.02386 0.02781 Eigenvalues --- 0.03389 0.03626 0.04015 0.04507 0.04602 Eigenvalues --- 0.05059 0.05094 0.05507 0.05912 0.06713 Eigenvalues --- 0.07057 0.08142 0.08965 0.09915 0.10578 Eigenvalues --- 0.10943 0.15990 0.18212 0.31641 0.36356 Eigenvalues --- 0.38136 0.38865 0.39243 0.39492 0.39614 Eigenvalues --- 0.39671 0.39741 0.39781 0.39808 0.40737 Eigenvalues --- 0.41064 0.58020 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 0.69142 0.53073 -0.18343 0.14617 -0.13372 D10 D7 D13 R14 D37 1 0.13070 0.12636 -0.12434 -0.12350 -0.10760 RFO step: Lambda0=4.433877427D-05 Lambda=-5.98474823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09235670 RMS(Int)= 0.00750068 Iteration 2 RMS(Cart)= 0.00775504 RMS(Int)= 0.00107637 Iteration 3 RMS(Cart)= 0.00005623 RMS(Int)= 0.00107500 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 0.00042 0.00000 -0.00033 -0.00033 2.05789 R2 2.65237 0.00298 0.00000 0.00569 0.00636 2.65873 R3 2.55698 0.02949 0.00000 0.04263 0.04341 2.60039 R4 2.05857 -0.00010 0.00000 -0.00041 -0.00041 2.05816 R5 2.61432 -0.00089 0.00000 -0.00451 -0.00456 2.60976 R6 2.05479 0.00012 0.00000 -0.00039 -0.00039 2.05441 R7 4.35737 0.00085 0.00000 0.01273 0.01202 4.36940 R8 2.04952 -0.00073 0.00000 -0.00151 -0.00151 2.04802 R9 2.05613 0.00051 0.00000 -0.00079 -0.00079 2.05533 R10 4.27800 -0.00299 0.00000 -0.04729 -0.04702 4.23097 R11 2.05011 -0.00006 0.00000 -0.00083 -0.00083 2.04928 R12 2.05305 0.00026 0.00000 -0.00298 -0.00298 2.05007 R13 2.04874 0.00111 0.00000 0.00473 0.00473 2.05347 R14 2.63712 -0.00702 0.00000 -0.01044 -0.01108 2.62604 R15 2.05304 0.00026 0.00000 -0.00047 -0.00047 2.05258 R16 2.04879 -0.00041 0.00000 -0.00045 -0.00045 2.04834 A1 2.05265 0.00062 0.00000 0.00382 0.00438 2.05703 A2 2.06045 0.00226 0.00000 0.00635 0.00685 2.06731 A3 2.14807 -0.00303 0.00000 -0.01297 -0.01426 2.13380 A4 2.05246 -0.00082 0.00000 0.00313 0.00397 2.05643 A5 2.13888 0.00189 0.00000 -0.00480 -0.00690 2.13198 A6 2.06687 -0.00116 0.00000 0.00368 0.00478 2.07165 A7 2.08068 -0.00104 0.00000 0.01602 0.01694 2.09763 A8 1.82354 -0.00059 0.00000 -0.03755 -0.04023 1.78331 A9 2.12287 0.00077 0.00000 -0.01382 -0.01445 2.10843 A10 1.82769 0.00068 0.00000 0.00816 0.00994 1.83762 A11 1.99652 0.00034 0.00000 0.00530 0.00514 2.00166 A12 1.43041 0.00006 0.00000 0.01209 0.01209 1.44250 A13 2.06128 0.00274 0.00000 0.02116 0.02170 2.08298 A14 1.80869 -0.00521 0.00000 -0.01100 -0.01296 1.79573 A15 2.14627 -0.00157 0.00000 -0.03126 -0.03143 2.11484 A16 1.79592 0.00256 0.00000 0.01016 0.01107 1.80699 A17 1.98716 -0.00030 0.00000 0.00546 0.00530 1.99246 A18 1.49664 0.00070 0.00000 0.00842 0.00869 1.50533 A19 1.73969 -0.00288 0.00000 -0.10567 -0.10400 1.63569 A20 1.56644 -0.00321 0.00000 0.01817 0.02014 1.58659 A21 1.87227 0.00352 0.00000 0.03670 0.03272 1.90499 A22 2.00056 0.00025 0.00000 0.00888 0.00813 2.00869 A23 2.06081 0.00153 0.00000 0.02342 0.02383 2.08465 A24 2.09416 -0.00066 0.00000 -0.00747 -0.00784 2.08632 A25 1.91461 0.00185 0.00000 -0.00947 -0.01506 1.89955 A26 1.55013 0.00223 0.00000 0.02321 0.02480 1.57494 A27 1.60392 -0.00356 0.00000 -0.02163 -0.01971 1.58422 A28 2.05489 -0.00052 0.00000 0.03234 0.03320 2.08810 A29 2.13295 0.00048 0.00000 -0.02592 -0.02634 2.10660 A30 2.01662 -0.00017 0.00000 -0.00182 -0.00186 2.01476 D1 0.07781 -0.00065 0.00000 -0.06265 -0.06235 0.01547 D2 2.97715 -0.00121 0.00000 -0.05255 -0.05268 2.92447 D3 -2.83523 -0.00028 0.00000 -0.04926 -0.04844 -2.88366 D4 0.06411 -0.00084 0.00000 -0.03916 -0.03877 0.02534 D5 0.04058 0.00086 0.00000 0.06722 0.06716 0.10774 D6 -1.93072 -0.00008 0.00000 0.05183 0.05175 -1.87897 D7 2.71518 0.00298 0.00000 0.05779 0.05821 2.77340 D8 2.95266 0.00028 0.00000 0.05345 0.05285 3.00551 D9 0.98136 -0.00066 0.00000 0.03806 0.03743 1.01879 D10 -0.65592 0.00240 0.00000 0.04402 0.04390 -0.61202 D11 -2.98257 0.00086 0.00000 -0.03312 -0.03223 -3.01480 D12 -0.95051 0.00070 0.00000 -0.04189 -0.04060 -0.99112 D13 0.60963 0.00060 0.00000 -0.05387 -0.05370 0.55593 D14 -0.08513 0.00035 0.00000 -0.02303 -0.02260 -0.10773 D15 1.94693 0.00018 0.00000 -0.03179 -0.03098 1.91594 D16 -2.77612 0.00008 0.00000 -0.04377 -0.04407 -2.82019 D17 0.60975 0.00193 0.00000 0.17516 0.17433 0.78409 D18 2.68925 0.00259 0.00000 0.21756 0.21709 2.90635 D19 -1.57771 0.00251 0.00000 0.21651 0.21574 -1.36197 D20 2.81042 0.00078 0.00000 0.17853 0.17827 2.98869 D21 -1.39326 0.00144 0.00000 0.22093 0.22103 -1.17224 D22 0.62296 0.00136 0.00000 0.21988 0.21968 0.84264 D23 -1.49687 0.00112 0.00000 0.18640 0.18611 -1.31076 D24 0.58263 0.00177 0.00000 0.22880 0.22886 0.81150 D25 2.59886 0.00169 0.00000 0.22776 0.22751 2.82637 D26 1.12589 0.00194 0.00000 0.08952 0.08948 1.21537 D27 3.13226 0.00139 0.00000 0.09405 0.09398 -3.05695 D28 -1.03088 0.00018 0.00000 0.09949 0.10027 -0.93060 D29 -1.03060 0.00002 0.00000 0.06617 0.06602 -0.96458 D30 0.97577 -0.00053 0.00000 0.07070 0.07052 1.04629 D31 3.09582 -0.00174 0.00000 0.07614 0.07681 -3.11055 D32 -3.01187 0.00013 0.00000 0.05855 0.05832 -2.95355 D33 -1.00550 -0.00042 0.00000 0.06309 0.06282 -0.94268 D34 1.11456 -0.00163 0.00000 0.06852 0.06911 1.18367 D35 0.22832 0.00277 0.00000 -0.14844 -0.14927 0.07905 D36 -1.50669 -0.00081 0.00000 -0.18561 -0.18553 -1.69222 D37 2.06952 -0.00022 0.00000 -0.19788 -0.19885 1.87067 D38 -1.71651 0.00311 0.00000 -0.05385 -0.05362 -1.77013 D39 2.83167 -0.00047 0.00000 -0.09103 -0.08988 2.74179 D40 0.12469 0.00013 0.00000 -0.10330 -0.10320 0.02149 D41 1.97417 0.00081 0.00000 -0.10572 -0.10666 1.86752 D42 0.23917 -0.00277 0.00000 -0.14289 -0.14292 0.09625 D43 -2.46781 -0.00218 0.00000 -0.15516 -0.15624 -2.62405 Item Value Threshold Converged? Maximum Force 0.029494 0.000450 NO RMS Force 0.003603 0.000300 NO Maximum Displacement 0.412631 0.001800 NO RMS Displacement 0.095722 0.001200 NO Predicted change in Energy=-4.333666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809761 0.707225 -0.197241 2 1 0 -4.858633 0.694062 0.095310 3 6 0 -3.076182 1.884420 0.038464 4 1 0 -3.591094 2.717456 0.515034 5 6 0 -1.699151 1.924157 -0.058661 6 1 0 -1.155364 2.815695 0.243567 7 6 0 -3.201689 -0.486689 -0.510888 8 1 0 -3.800360 -1.393493 -0.558300 9 6 0 -1.856482 -0.838151 1.244025 10 1 0 -2.678483 -1.030608 1.925326 11 1 0 -1.436783 -1.720004 0.767589 12 6 0 -1.057173 0.282069 1.437206 13 1 0 -0.049882 0.299695 1.031208 14 1 0 -1.234890 0.951585 2.270920 15 1 0 -2.302187 -0.516567 -1.115867 16 1 0 -1.174064 1.291208 -0.764496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088987 0.000000 3 C 1.406941 2.144135 0.000000 4 H 2.143871 2.424241 1.089129 0.000000 5 C 2.440246 3.393990 1.381024 2.130234 0.000000 6 H 3.418447 4.270540 2.144501 2.452780 1.087146 7 C 1.376065 2.122997 2.437149 3.386842 2.876509 8 H 2.131540 2.430028 3.409585 4.253909 3.958727 9 C 2.877626 3.560917 3.217675 4.022766 3.058118 10 H 2.967346 3.328137 3.495111 4.107282 3.691332 11 H 3.528932 4.241313 4.026304 4.939220 3.745856 12 C 3.229383 4.052348 2.932645 3.633493 2.312186 13 H 3.976412 4.914826 3.557441 4.318818 2.558667 14 H 3.575121 4.234514 3.040460 3.428285 2.566784 15 H 2.148096 3.077010 2.774218 3.844480 2.727356 16 H 2.758571 3.830392 2.148185 3.084383 1.083764 6 7 8 9 10 6 H 0.000000 7 C 3.957573 0.000000 8 H 5.035499 1.087634 0.000000 9 C 3.852671 2.238934 2.708402 0.000000 10 H 4.465675 2.550438 2.749308 1.084849 0.000000 11 H 4.574534 2.504089 2.729668 1.086648 1.832333 12 C 2.802440 2.997500 3.783468 1.389643 2.142436 13 H 2.858797 3.595878 4.411292 2.145644 3.078749 14 H 2.755248 3.698024 4.481686 2.155004 2.476385 15 H 3.777199 1.084433 1.823294 2.423047 3.107200 16 H 1.827731 2.708597 3.761325 3.005665 3.858659 11 12 13 14 15 11 H 0.000000 12 C 2.144945 0.000000 13 H 2.464178 1.086176 0.000000 14 H 3.072158 1.083934 1.834690 0.000000 15 H 2.396788 2.950603 3.217000 3.842514 0.000000 16 H 3.388762 2.424771 2.339110 3.054962 2.159670 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 1.271999 -0.786054 -0.271508 2 1 0 1.791842 -1.349779 -1.044730 3 6 0 1.371797 0.617024 -0.301385 4 1 0 1.951861 1.068422 -1.105106 5 6 0 0.559779 1.428121 0.466715 6 1 0 0.581416 2.506831 0.333291 7 6 0 0.340370 -1.439792 0.501958 8 1 0 0.218356 -2.515192 0.394363 9 6 0 -1.600426 -0.614503 -0.249730 10 1 0 -1.524133 -1.117127 -1.208086 11 1 0 -2.147983 -1.159775 0.514249 12 6 0 -1.554943 0.773536 -0.200874 13 1 0 -1.989102 1.295698 0.646847 14 1 0 -1.464287 1.356596 -1.110125 15 1 0 0.046538 -1.054642 1.472172 16 1 0 0.204036 1.098975 1.436073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3457785 3.4475170 2.2484321 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9100421168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.000985 0.001458 0.018547 Ang= 2.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543547489 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003671276 0.006172914 0.001967570 2 1 0.000048553 0.000137250 0.000759231 3 6 0.000274350 0.000375475 -0.000086942 4 1 0.000010859 0.000220994 -0.000374059 5 6 0.000403374 -0.000652066 0.000265461 6 1 0.000132976 -0.000169553 0.000217018 7 6 0.001760559 -0.007656447 -0.001983607 8 1 0.000238103 -0.000272013 -0.000703947 9 6 0.002897342 0.003188282 0.001643973 10 1 -0.000268535 -0.000262590 -0.000425294 11 1 -0.000795961 0.000407210 -0.000947846 12 6 -0.000975166 -0.002616570 -0.001309407 13 1 0.000504343 -0.000109736 0.001182903 14 1 -0.000850068 0.000442064 -0.000635963 15 1 0.000551378 0.000521217 0.000738930 16 1 -0.000260831 0.000273569 -0.000308019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007656447 RMS 0.001829390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007280436 RMS 0.000927357 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05067 -0.00065 0.00313 0.00990 0.01358 Eigenvalues --- 0.01569 0.01756 0.02286 0.02399 0.02786 Eigenvalues --- 0.03371 0.03618 0.03992 0.04492 0.04614 Eigenvalues --- 0.05038 0.05085 0.05540 0.05891 0.06732 Eigenvalues --- 0.06980 0.08139 0.08928 0.09849 0.10546 Eigenvalues --- 0.10951 0.15901 0.18162 0.32273 0.36507 Eigenvalues --- 0.38204 0.38872 0.39335 0.39491 0.39614 Eigenvalues --- 0.39673 0.39741 0.39784 0.39807 0.40764 Eigenvalues --- 0.41523 0.57697 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 0.68775 0.54432 -0.17788 0.15302 -0.13023 D10 R14 D13 D7 D37 1 0.12530 -0.12437 -0.12348 0.11652 -0.10213 RFO step: Lambda0=2.718947515D-07 Lambda=-1.53147947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.05526588 RMS(Int)= 0.00161018 Iteration 2 RMS(Cart)= 0.00197764 RMS(Int)= 0.00063421 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00063420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 0.00016 0.00000 0.00059 0.00059 2.05848 R2 2.65873 0.00033 0.00000 -0.00607 -0.00569 2.65304 R3 2.60039 0.00728 0.00000 0.02000 0.02013 2.62051 R4 2.05816 0.00000 0.00000 -0.00022 -0.00022 2.05794 R5 2.60976 0.00045 0.00000 0.01791 0.01818 2.62793 R6 2.05441 -0.00001 0.00000 0.00100 0.00100 2.05540 R7 4.36940 -0.00017 0.00000 -0.20281 -0.20290 4.16650 R8 2.04802 -0.00009 0.00000 0.00188 0.00188 2.04990 R9 2.05533 0.00013 0.00000 -0.00079 -0.00079 2.05454 R10 4.23097 -0.00009 0.00000 0.16679 0.16663 4.39760 R11 2.04928 0.00003 0.00000 -0.00077 -0.00077 2.04851 R12 2.05007 -0.00002 0.00000 -0.00054 -0.00054 2.04952 R13 2.05347 -0.00022 0.00000 -0.00450 -0.00450 2.04897 R14 2.62604 -0.00278 0.00000 -0.01617 -0.01655 2.60950 R15 2.05258 0.00002 0.00000 0.00012 0.00012 2.05270 R16 2.04834 -0.00008 0.00000 0.00145 0.00145 2.04979 A1 2.05703 0.00016 0.00000 0.00140 0.00097 2.05800 A2 2.06731 0.00078 0.00000 0.00819 0.00775 2.07505 A3 2.13380 -0.00099 0.00000 -0.00524 -0.00460 2.12920 A4 2.05643 -0.00017 0.00000 0.00519 0.00467 2.06110 A5 2.13198 0.00049 0.00000 -0.00113 -0.00028 2.13170 A6 2.07165 -0.00034 0.00000 -0.00490 -0.00525 2.06639 A7 2.09763 -0.00034 0.00000 -0.01731 -0.01726 2.08037 A8 1.78331 0.00006 0.00000 0.04028 0.04013 1.82343 A9 2.10843 0.00033 0.00000 0.01118 0.00884 2.11727 A10 1.83762 -0.00008 0.00000 -0.04768 -0.04720 1.79043 A11 2.00166 0.00000 0.00000 -0.01387 -0.01309 1.98857 A12 1.44250 0.00015 0.00000 0.05978 0.05863 1.50113 A13 2.08298 0.00061 0.00000 0.01019 0.00997 2.09295 A14 1.79573 -0.00125 0.00000 -0.01266 -0.01356 1.78217 A15 2.11484 -0.00033 0.00000 -0.00248 -0.00376 2.11107 A16 1.80699 0.00082 0.00000 0.02908 0.02953 1.83652 A17 1.99246 -0.00002 0.00000 0.01404 0.01431 2.00676 A18 1.50533 -0.00018 0.00000 -0.06674 -0.06687 1.43846 A19 1.63569 -0.00085 0.00000 -0.01745 -0.01660 1.61909 A20 1.58659 -0.00104 0.00000 -0.03536 -0.03438 1.55221 A21 1.90499 0.00127 0.00000 -0.00860 -0.01030 1.89469 A22 2.00869 -0.00010 0.00000 0.00141 0.00041 2.00910 A23 2.08465 0.00030 0.00000 0.01327 0.01313 2.09777 A24 2.08632 0.00003 0.00000 0.01382 0.01304 2.09936 A25 1.89955 0.00025 0.00000 0.02193 0.02015 1.91970 A26 1.57494 0.00050 0.00000 -0.00921 -0.00832 1.56662 A27 1.58422 -0.00071 0.00000 0.04021 0.04090 1.62511 A28 2.08810 -0.00016 0.00000 -0.01509 -0.01534 2.07276 A29 2.10660 0.00019 0.00000 -0.00513 -0.00597 2.10063 A30 2.01476 -0.00006 0.00000 -0.00136 -0.00178 2.01299 D1 0.01547 -0.00022 0.00000 0.00357 0.00368 0.01914 D2 2.92447 -0.00040 0.00000 -0.00118 -0.00122 2.92325 D3 -2.88366 -0.00007 0.00000 -0.01827 -0.01781 -2.90148 D4 0.02534 -0.00025 0.00000 -0.02302 -0.02271 0.00263 D5 0.10774 0.00018 0.00000 -0.04464 -0.04477 0.06297 D6 -1.87897 -0.00026 0.00000 -0.07703 -0.07706 -1.95603 D7 2.77340 0.00082 0.00000 0.01148 0.01162 2.78502 D8 3.00551 -0.00005 0.00000 -0.02360 -0.02400 2.98151 D9 1.01879 -0.00049 0.00000 -0.05599 -0.05629 0.96250 D10 -0.61202 0.00058 0.00000 0.03252 0.03239 -0.57963 D11 -3.01480 0.00041 0.00000 0.01133 0.01161 -3.00318 D12 -0.99112 0.00017 0.00000 -0.02797 -0.02756 -1.01867 D13 0.55593 0.00045 0.00000 0.06874 0.06913 0.62506 D14 -0.10773 0.00024 0.00000 0.00783 0.00797 -0.09977 D15 1.91594 0.00001 0.00000 -0.03146 -0.03120 1.88475 D16 -2.82019 0.00029 0.00000 0.06524 0.06549 -2.75470 D17 0.78409 0.00057 0.00000 0.07146 0.07285 0.85693 D18 2.90635 0.00066 0.00000 0.05619 0.05712 2.96347 D19 -1.36197 0.00060 0.00000 0.05512 0.05569 -1.30628 D20 2.98869 0.00017 0.00000 0.04948 0.05021 3.03890 D21 -1.17224 0.00026 0.00000 0.03421 0.03448 -1.13775 D22 0.84264 0.00020 0.00000 0.03314 0.03305 0.87569 D23 -1.31076 0.00021 0.00000 0.05056 0.05004 -1.26072 D24 0.81150 0.00030 0.00000 0.03529 0.03431 0.84581 D25 2.82637 0.00024 0.00000 0.03422 0.03288 2.85925 D26 1.21537 0.00041 0.00000 0.09312 0.09244 1.30781 D27 -3.05695 0.00019 0.00000 0.09090 0.09030 -2.96664 D28 -0.93060 0.00008 0.00000 0.08907 0.08842 -0.84219 D29 -0.96458 -0.00007 0.00000 0.07444 0.07418 -0.89040 D30 1.04629 -0.00030 0.00000 0.07222 0.07204 1.11833 D31 -3.11055 -0.00040 0.00000 0.07039 0.07015 -3.04040 D32 -2.95355 -0.00004 0.00000 0.07460 0.07506 -2.87849 D33 -0.94268 -0.00027 0.00000 0.07237 0.07292 -0.86975 D34 1.18367 -0.00037 0.00000 0.07054 0.07104 1.25470 D35 0.07905 0.00040 0.00000 -0.08174 -0.08185 -0.00280 D36 -1.69222 -0.00032 0.00000 -0.07757 -0.07723 -1.76944 D37 1.87067 -0.00023 0.00000 -0.01855 -0.01886 1.85181 D38 -1.77013 0.00044 0.00000 -0.06075 -0.06055 -1.83068 D39 2.74179 -0.00028 0.00000 -0.05658 -0.05592 2.68587 D40 0.02149 -0.00019 0.00000 0.00244 0.00244 0.02393 D41 1.86752 -0.00005 0.00000 -0.12480 -0.12529 1.74223 D42 0.09625 -0.00077 0.00000 -0.12063 -0.12066 -0.02441 D43 -2.62405 -0.00068 0.00000 -0.06161 -0.06230 -2.68635 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.154806 0.001800 NO RMS Displacement 0.055570 0.001200 NO Predicted change in Energy=-7.284115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840486 0.720778 -0.208899 2 1 0 -4.895415 0.747396 0.061269 3 6 0 -3.070283 1.868869 0.035409 4 1 0 -3.558355 2.724613 0.499566 5 6 0 -1.681336 1.856031 -0.032037 6 1 0 -1.126301 2.733775 0.291280 7 6 0 -3.261554 -0.497794 -0.529679 8 1 0 -3.873160 -1.395946 -0.565704 9 6 0 -1.797686 -0.826220 1.249275 10 1 0 -2.600599 -1.086151 1.930481 11 1 0 -1.362694 -1.660819 0.710885 12 6 0 -1.072095 0.332906 1.441100 13 1 0 -0.054747 0.381185 1.063485 14 1 0 -1.284884 0.979414 2.285685 15 1 0 -2.344552 -0.544992 -1.105866 16 1 0 -1.158030 1.249014 -0.763054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089299 0.000000 3 C 1.403928 2.142306 0.000000 4 H 2.144032 2.426772 1.089014 0.000000 5 C 2.445815 3.401188 1.390643 2.135470 0.000000 6 H 3.416012 4.266712 2.143035 2.440974 1.087673 7 C 1.386716 2.137573 2.440697 3.395782 2.878407 8 H 2.146835 2.456016 3.415402 4.267659 3.957809 9 C 2.948306 3.671995 3.218148 4.033662 2.974856 10 H 3.062557 3.481670 3.541757 4.181714 3.654170 11 H 3.557732 4.324536 3.978797 4.908930 3.608559 12 C 3.246064 4.085769 2.885811 3.576064 2.204817 13 H 4.008254 4.956875 3.516191 4.252637 2.453799 14 H 3.580635 4.247092 3.007079 3.377072 2.509476 15 H 2.155121 3.088587 2.766934 3.839407 2.712541 16 H 2.789568 3.859945 2.162979 3.087581 1.084761 6 7 8 9 10 6 H 0.000000 7 C 3.959333 0.000000 8 H 5.033315 1.087216 0.000000 9 C 3.747276 2.327112 2.815374 0.000000 10 H 4.410484 2.614461 2.818922 1.084562 0.000000 11 H 4.420905 2.548979 2.828829 1.084268 1.830319 12 C 2.662555 3.060680 3.855147 1.380888 2.142321 13 H 2.698000 3.687056 4.515831 2.128422 3.063677 14 H 2.660937 3.743747 4.524592 2.144160 2.474638 15 H 3.766493 1.084026 1.830994 2.434100 3.094805 16 H 1.821303 2.744196 3.795615 2.960612 3.845664 11 12 13 14 15 11 H 0.000000 12 C 2.143035 0.000000 13 H 2.450476 1.086241 0.000000 14 H 3.075204 1.084701 1.834363 0.000000 15 H 2.347274 2.979411 3.287415 3.866437 0.000000 16 H 3.268258 2.388500 2.303607 3.063264 2.178030 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 1.426535 -0.542128 -0.281972 2 1 0 2.073995 -0.963503 -1.049964 3 6 0 1.229430 0.847891 -0.278575 4 1 0 1.717583 1.436950 -1.053603 5 6 0 0.236575 1.452390 0.484777 6 1 0 0.039715 2.514138 0.354510 7 6 0 0.639835 -1.397611 0.474488 8 1 0 0.720002 -2.472957 0.335774 9 6 0 -1.505601 -0.847564 -0.239656 10 1 0 -1.381581 -1.367526 -1.183337 11 1 0 -1.906899 -1.449382 0.568065 12 6 0 -1.637780 0.526782 -0.216123 13 1 0 -2.169243 0.986612 0.612141 14 1 0 -1.640799 1.093138 -1.141222 15 1 0 0.244240 -1.088201 1.435156 16 1 0 -0.030980 1.072166 1.464853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3692175 3.4329633 2.2421375 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8251736906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995997 -0.007926 0.001637 -0.089019 Ang= -10.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543298250 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001959064 -0.003053444 -0.000390867 2 1 0.000394848 -0.000699906 0.000830359 3 6 0.004121386 0.001010657 -0.001419260 4 1 -0.000045477 -0.000276545 0.000286130 5 6 -0.002327982 0.001464838 0.001574212 6 1 0.000029316 0.000456884 -0.000986019 7 6 -0.000551439 0.002000040 0.002839014 8 1 0.000193009 -0.000031981 -0.000927990 9 6 -0.005463111 -0.004900703 -0.000561883 10 1 -0.001062911 0.000325951 -0.000996819 11 1 0.000908681 -0.000911944 0.000012981 12 6 0.003334481 0.004308228 -0.001762841 13 1 0.000857802 0.000712539 0.001726750 14 1 -0.000153779 -0.000357981 0.000000538 15 1 -0.000418489 0.000178329 0.000214719 16 1 -0.001775399 -0.000224960 -0.000439023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005463111 RMS 0.001815434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006449724 RMS 0.001082699 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 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 --- -0.05086 0.00115 0.00646 0.01036 0.01258 Eigenvalues --- 0.01576 0.01723 0.02380 0.02425 0.02777 Eigenvalues --- 0.03363 0.03631 0.04010 0.04509 0.04579 Eigenvalues --- 0.05059 0.05184 0.05550 0.05898 0.06727 Eigenvalues --- 0.06941 0.08143 0.08970 0.09769 0.10557 Eigenvalues --- 0.10985 0.15820 0.18164 0.32431 0.36676 Eigenvalues --- 0.38399 0.38881 0.39366 0.39491 0.39616 Eigenvalues --- 0.39673 0.39742 0.39785 0.39806 0.40924 Eigenvalues --- 0.41788 0.57505 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 0.66534 0.56416 -0.17895 0.15732 -0.13710 D13 R14 D10 D7 D37 1 -0.13206 -0.12715 0.12364 0.11994 -0.10145 RFO step: Lambda0=3.586996424D-05 Lambda=-1.11028593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03486058 RMS(Int)= 0.00055774 Iteration 2 RMS(Cart)= 0.00057167 RMS(Int)= 0.00023115 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 -0.00019 0.00000 -0.00049 -0.00049 2.05799 R2 2.65304 0.00144 0.00000 0.00522 0.00536 2.65840 R3 2.62051 -0.00314 0.00000 -0.00264 -0.00269 2.61783 R4 2.05794 -0.00007 0.00000 0.00003 0.00003 2.05797 R5 2.62793 -0.00364 0.00000 -0.01285 -0.01265 2.61528 R6 2.05540 0.00009 0.00000 -0.00062 -0.00062 2.05479 R7 4.16650 0.00085 0.00000 0.12685 0.12675 4.29325 R8 2.04990 -0.00044 0.00000 -0.00137 -0.00137 2.04853 R9 2.05454 -0.00005 0.00000 0.00017 0.00017 2.05471 R10 4.39760 -0.00267 0.00000 -0.10716 -0.10716 4.29044 R11 2.04851 -0.00048 0.00000 0.00001 0.00001 2.04852 R12 2.04952 0.00008 0.00000 -0.00059 -0.00059 2.04893 R13 2.04897 0.00106 0.00000 0.00392 0.00392 2.05289 R14 2.60950 0.00645 0.00000 0.00962 0.00948 2.61898 R15 2.05270 0.00023 0.00000 -0.00004 -0.00004 2.05266 R16 2.04979 -0.00018 0.00000 -0.00101 -0.00101 2.04878 A1 2.05800 -0.00017 0.00000 0.00149 0.00155 2.05954 A2 2.07505 -0.00137 0.00000 -0.00284 -0.00289 2.07216 A3 2.12920 0.00161 0.00000 -0.00172 -0.00184 2.12736 A4 2.06110 -0.00037 0.00000 -0.00179 -0.00192 2.05918 A5 2.13170 0.00054 0.00000 -0.00258 -0.00240 2.12930 A6 2.06639 -0.00016 0.00000 0.00508 0.00505 2.07144 A7 2.08037 0.00030 0.00000 0.01337 0.01351 2.09389 A8 1.82343 -0.00132 0.00000 -0.03750 -0.03721 1.78622 A9 2.11727 -0.00092 0.00000 -0.00748 -0.00851 2.10876 A10 1.79043 0.00095 0.00000 0.02983 0.02990 1.82032 A11 1.98857 0.00033 0.00000 0.00897 0.00917 1.99774 A12 1.50113 0.00105 0.00000 -0.02412 -0.02478 1.47635 A13 2.09295 0.00057 0.00000 0.00182 0.00190 2.09485 A14 1.78217 -0.00090 0.00000 0.00461 0.00431 1.78648 A15 2.11107 -0.00039 0.00000 -0.00593 -0.00641 2.10467 A16 1.83652 -0.00007 0.00000 -0.01278 -0.01280 1.82372 A17 2.00676 -0.00026 0.00000 -0.00744 -0.00747 1.99929 A18 1.43846 0.00113 0.00000 0.03707 0.03741 1.47587 A19 1.61909 -0.00064 0.00000 -0.01720 -0.01704 1.60205 A20 1.55221 0.00076 0.00000 0.02694 0.02710 1.57931 A21 1.89469 -0.00056 0.00000 0.00779 0.00755 1.90225 A22 2.00910 -0.00004 0.00000 0.00409 0.00417 2.01327 A23 2.09777 0.00042 0.00000 -0.00031 -0.00040 2.09738 A24 2.09936 -0.00018 0.00000 -0.01066 -0.01080 2.08856 A25 1.91970 -0.00020 0.00000 -0.01333 -0.01378 1.90591 A26 1.56662 0.00085 0.00000 0.01424 0.01450 1.58112 A27 1.62511 -0.00026 0.00000 -0.03177 -0.03185 1.59326 A28 2.07276 0.00059 0.00000 0.01800 0.01802 2.09078 A29 2.10063 -0.00031 0.00000 -0.00199 -0.00258 2.09805 A30 2.01299 -0.00046 0.00000 -0.00143 -0.00145 2.01154 D1 0.01914 0.00007 0.00000 -0.02120 -0.02104 -0.00190 D2 2.92325 0.00011 0.00000 -0.01708 -0.01681 2.90644 D3 -2.90148 -0.00014 0.00000 -0.00488 -0.00467 -2.90615 D4 0.00263 -0.00009 0.00000 -0.00077 -0.00044 0.00219 D5 0.06297 0.00057 0.00000 0.05292 0.05294 0.11592 D6 -1.95603 0.00104 0.00000 0.06471 0.06494 -1.89109 D7 2.78502 0.00031 0.00000 0.01930 0.01949 2.80451 D8 2.98151 0.00093 0.00000 0.03698 0.03701 3.01852 D9 0.96250 0.00139 0.00000 0.04877 0.04901 1.01151 D10 -0.57963 0.00067 0.00000 0.00336 0.00355 -0.57608 D11 -3.00318 -0.00057 0.00000 -0.00885 -0.00890 -3.01208 D12 -1.01867 -0.00016 0.00000 0.00868 0.00862 -1.01005 D13 0.62506 0.00000 0.00000 -0.04633 -0.04616 0.57890 D14 -0.09977 -0.00055 0.00000 -0.00562 -0.00556 -0.10532 D15 1.88475 -0.00014 0.00000 0.01191 0.01197 1.89671 D16 -2.75470 0.00002 0.00000 -0.04310 -0.04282 -2.79753 D17 0.85693 -0.00053 0.00000 0.00091 0.00139 0.85832 D18 2.96347 0.00043 0.00000 0.02361 0.02397 2.98744 D19 -1.30628 0.00001 0.00000 0.02234 0.02247 -1.28381 D20 3.03890 -0.00033 0.00000 0.01305 0.01324 3.05214 D21 -1.13775 0.00062 0.00000 0.03576 0.03581 -1.10194 D22 0.87569 0.00020 0.00000 0.03449 0.03432 0.91000 D23 -1.26072 0.00025 0.00000 0.01775 0.01755 -1.24317 D24 0.84581 0.00121 0.00000 0.04046 0.04013 0.88594 D25 2.85925 0.00079 0.00000 0.03918 0.03863 2.89788 D26 1.30781 0.00019 0.00000 -0.03436 -0.03436 1.27345 D27 -2.96664 0.00018 0.00000 -0.02909 -0.02928 -2.99592 D28 -0.84219 0.00017 0.00000 -0.02874 -0.02860 -0.87079 D29 -0.89040 0.00001 0.00000 -0.03277 -0.03272 -0.92312 D30 1.11833 0.00000 0.00000 -0.02751 -0.02763 1.09069 D31 -3.04040 -0.00001 0.00000 -0.02716 -0.02696 -3.06736 D32 -2.87849 0.00001 0.00000 -0.03423 -0.03404 -2.91252 D33 -0.86975 0.00000 0.00000 -0.02896 -0.02896 -0.89871 D34 1.25470 -0.00001 0.00000 -0.02861 -0.02828 1.22642 D35 -0.00280 0.00033 0.00000 0.00962 0.00966 0.00685 D36 -1.76944 -0.00087 0.00000 -0.00822 -0.00811 -1.77755 D37 1.85181 -0.00032 0.00000 -0.04176 -0.04178 1.81003 D38 -1.83068 0.00132 0.00000 0.02608 0.02613 -1.80455 D39 2.68587 0.00011 0.00000 0.00824 0.00837 2.69423 D40 0.02393 0.00067 0.00000 -0.02530 -0.02530 -0.00138 D41 1.74223 0.00082 0.00000 0.04338 0.04330 1.78553 D42 -0.02441 -0.00038 0.00000 0.02554 0.02554 0.00112 D43 -2.68635 0.00018 0.00000 -0.00801 -0.00813 -2.69448 Item Value Threshold Converged? Maximum Force 0.006450 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.126565 0.001800 NO RMS Displacement 0.034880 0.001200 NO Predicted change in Energy=-5.776219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822879 0.715602 -0.182608 2 1 0 -4.866610 0.717469 0.128244 3 6 0 -3.065839 1.880546 0.038256 4 1 0 -3.560055 2.729687 0.508040 5 6 0 -1.685759 1.888844 -0.064795 6 1 0 -1.124409 2.772480 0.229136 7 6 0 -3.228936 -0.491322 -0.513675 8 1 0 -3.828695 -1.396780 -0.565400 9 6 0 -1.825591 -0.838633 1.236964 10 1 0 -2.652382 -1.078635 1.896062 11 1 0 -1.379331 -1.685429 0.723229 12 6 0 -1.076243 0.307844 1.448617 13 1 0 -0.048800 0.353240 1.099084 14 1 0 -1.314000 0.970459 2.273140 15 1 0 -2.324271 -0.515587 -1.110429 16 1 0 -1.178378 1.252276 -0.780670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089039 0.000000 3 C 1.406765 2.145606 0.000000 4 H 2.145369 2.429064 1.089030 0.000000 5 C 2.440832 3.395173 1.383947 2.132638 0.000000 6 H 3.417897 4.270517 2.145024 2.451936 1.087346 7 C 1.385294 2.134294 2.440694 3.395356 2.871947 8 H 2.146793 2.455291 3.418657 4.272255 3.954504 9 C 2.901722 3.591450 3.220101 4.033931 3.025435 10 H 2.984999 3.354695 3.518401 4.153768 3.685817 11 H 3.543504 4.276569 4.003708 4.929007 3.672916 12 C 3.220431 4.034608 2.901897 3.594347 2.271891 13 H 4.002214 4.928132 3.544085 4.280857 2.528305 14 H 3.519961 4.157598 2.981930 3.354880 2.539207 15 H 2.150001 3.085162 2.758778 3.831241 2.698581 16 H 2.763890 3.836039 2.151249 3.084785 1.084035 6 7 8 9 10 6 H 0.000000 7 C 3.953885 0.000000 8 H 5.032611 1.087308 0.000000 9 C 3.814120 2.270405 2.751812 0.000000 10 H 4.465918 2.546406 2.746584 1.084248 0.000000 11 H 4.492446 2.525245 2.782673 1.086341 1.834229 12 C 2.750252 3.020488 3.812873 1.385904 2.146332 13 H 2.786838 3.664361 4.485608 2.143958 3.076374 14 H 2.731515 3.683764 4.470438 2.146671 2.476335 15 H 3.747731 1.084031 1.826704 2.421424 3.076308 16 H 1.825826 2.704849 3.753401 2.976850 3.843271 11 12 13 14 15 11 H 0.000000 12 C 2.142706 0.000000 13 H 2.463281 1.086219 0.000000 14 H 3.075749 1.084169 1.833056 0.000000 15 H 2.371444 2.963838 3.288553 3.831125 0.000000 16 H 3.306389 2.423243 2.370167 3.069783 2.132406 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 1.322171 -0.708537 -0.289117 2 1 0 1.870366 -1.222542 -1.077334 3 6 0 1.326718 0.698219 -0.290728 4 1 0 1.879815 1.206503 -1.079219 5 6 0 0.452083 1.435316 0.488381 6 1 0 0.400374 2.515333 0.373437 7 6 0 0.439177 -1.436600 0.491452 8 1 0 0.382710 -2.517233 0.385234 9 6 0 -1.578906 -0.688456 -0.231294 10 1 0 -1.483156 -1.230038 -1.165700 11 1 0 -2.076184 -1.227672 0.570016 12 6 0 -1.574454 0.697430 -0.225872 13 1 0 -2.066686 1.235573 0.579101 14 1 0 -1.473963 1.246259 -1.155448 15 1 0 0.117180 -1.061397 1.456161 16 1 0 0.128810 1.070976 1.456824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3442984 3.4551756 2.2555703 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9643668811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998139 0.005434 -0.000857 0.060724 Ang= 6.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543868855 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000936447 -0.001540521 -0.000482939 2 1 0.000032378 -0.000051481 -0.000028362 3 6 0.000600135 -0.000042633 -0.000393555 4 1 0.000058411 -0.000060261 0.000179164 5 6 -0.000325319 0.000166397 0.000582964 6 1 -0.000025522 0.000066670 -0.000189526 7 6 -0.000813281 0.001339199 0.000732217 8 1 0.000020308 0.000015821 -0.000017404 9 6 0.000119025 -0.000050662 -0.000656470 10 1 -0.000035110 -0.000010072 -0.000152753 11 1 -0.000296271 -0.000303629 0.000364396 12 6 0.000088338 0.000477125 -0.000163332 13 1 0.000116134 0.000128320 0.000290792 14 1 0.000017959 -0.000110589 0.000073110 15 1 -0.000222100 -0.000028099 -0.000101160 16 1 -0.000271532 0.000004414 -0.000037143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540521 RMS 0.000429762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730472 RMS 0.000241032 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 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 --- -0.05056 0.00097 0.00654 0.01037 0.01413 Eigenvalues --- 0.01578 0.01748 0.02371 0.02452 0.02825 Eigenvalues --- 0.03360 0.03638 0.04024 0.04515 0.04601 Eigenvalues --- 0.05097 0.05125 0.05575 0.05888 0.06715 Eigenvalues --- 0.06933 0.08136 0.08986 0.09741 0.10546 Eigenvalues --- 0.10977 0.15867 0.18132 0.32519 0.36700 Eigenvalues --- 0.38464 0.38905 0.39364 0.39491 0.39616 Eigenvalues --- 0.39673 0.39743 0.39785 0.39807 0.41024 Eigenvalues --- 0.41796 0.57511 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 0.66167 0.57476 -0.17252 0.16027 -0.13543 D13 R14 D10 D7 D37 1 -0.13129 -0.12530 0.12058 0.11430 -0.10062 RFO step: Lambda0=2.029337731D-08 Lambda=-4.10013015D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192708 RMS(Int)= 0.00007529 Iteration 2 RMS(Cart)= 0.00009101 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 -0.00004 0.00000 0.00006 0.00006 2.05805 R2 2.65840 0.00021 0.00000 0.00112 0.00113 2.65953 R3 2.61783 -0.00173 0.00000 -0.00729 -0.00728 2.61055 R4 2.05797 0.00000 0.00000 -0.00006 -0.00006 2.05791 R5 2.61528 -0.00065 0.00000 -0.00234 -0.00234 2.61294 R6 2.05479 -0.00001 0.00000 -0.00004 -0.00004 2.05474 R7 4.29325 -0.00008 0.00000 -0.01062 -0.01063 4.28262 R8 2.04853 -0.00011 0.00000 -0.00014 -0.00014 2.04839 R9 2.05471 -0.00002 0.00000 -0.00007 -0.00007 2.05464 R10 4.29044 -0.00016 0.00000 0.01044 0.01044 4.30088 R11 2.04852 -0.00013 0.00000 0.00007 0.00007 2.04859 R12 2.04893 -0.00006 0.00000 -0.00019 -0.00019 2.04874 R13 2.05289 -0.00006 0.00000 0.00045 0.00045 2.05334 R14 2.61898 0.00051 0.00000 -0.00045 -0.00047 2.61851 R15 2.05266 0.00002 0.00000 -0.00004 -0.00004 2.05261 R16 2.04878 -0.00002 0.00000 0.00012 0.00012 2.04891 A1 2.05954 -0.00014 0.00000 -0.00174 -0.00174 2.05780 A2 2.07216 -0.00023 0.00000 -0.00100 -0.00100 2.07115 A3 2.12736 0.00038 0.00000 0.00337 0.00337 2.13072 A4 2.05918 -0.00006 0.00000 -0.00014 -0.00014 2.05904 A5 2.12930 0.00020 0.00000 -0.00152 -0.00154 2.12776 A6 2.07144 -0.00015 0.00000 0.00090 0.00090 2.07234 A7 2.09389 0.00012 0.00000 0.00255 0.00257 2.09645 A8 1.78622 -0.00023 0.00000 -0.00316 -0.00320 1.78302 A9 2.10876 -0.00021 0.00000 -0.00501 -0.00502 2.10374 A10 1.82032 0.00015 0.00000 0.00383 0.00386 1.82418 A11 1.99774 0.00004 0.00000 0.00173 0.00173 1.99946 A12 1.47635 0.00019 0.00000 0.00056 0.00055 1.47690 A13 2.09485 0.00005 0.00000 -0.00131 -0.00132 2.09354 A14 1.78648 -0.00017 0.00000 -0.00330 -0.00333 1.78314 A15 2.10467 -0.00003 0.00000 0.00174 0.00174 2.10641 A16 1.82372 0.00006 0.00000 -0.00127 -0.00126 1.82246 A17 1.99929 -0.00005 0.00000 0.00023 0.00023 1.99952 A18 1.47587 0.00018 0.00000 0.00387 0.00387 1.47974 A19 1.60205 -0.00018 0.00000 -0.01277 -0.01275 1.58930 A20 1.57931 0.00003 0.00000 0.00742 0.00745 1.58675 A21 1.90225 0.00014 0.00000 0.00153 0.00143 1.90368 A22 2.01327 -0.00019 0.00000 0.00034 0.00036 2.01363 A23 2.09738 -0.00011 0.00000 -0.00141 -0.00142 2.09595 A24 2.08856 0.00029 0.00000 0.00271 0.00270 2.09126 A25 1.90591 -0.00019 0.00000 -0.00126 -0.00135 1.90457 A26 1.58112 0.00013 0.00000 -0.00169 -0.00166 1.57947 A27 1.59326 0.00013 0.00000 0.00786 0.00791 1.60118 A28 2.09078 0.00020 0.00000 0.00285 0.00286 2.09363 A29 2.09805 -0.00015 0.00000 -0.00510 -0.00510 2.09294 A30 2.01154 -0.00009 0.00000 0.00028 0.00028 2.01182 D1 -0.00190 0.00001 0.00000 0.00168 0.00168 -0.00022 D2 2.90644 -0.00007 0.00000 -0.00198 -0.00198 2.90446 D3 -2.90615 0.00002 0.00000 -0.00119 -0.00118 -2.90733 D4 0.00219 -0.00006 0.00000 -0.00484 -0.00484 -0.00265 D5 0.11592 -0.00001 0.00000 -0.00909 -0.00909 0.10683 D6 -1.89109 0.00001 0.00000 -0.00436 -0.00437 -1.89546 D7 2.80451 -0.00010 0.00000 -0.00737 -0.00737 2.79714 D8 3.01852 -0.00001 0.00000 -0.00629 -0.00630 3.01222 D9 1.01151 0.00001 0.00000 -0.00157 -0.00159 1.00992 D10 -0.57608 -0.00009 0.00000 -0.00458 -0.00458 -0.58066 D11 -3.01208 -0.00010 0.00000 -0.00967 -0.00966 -3.02174 D12 -1.01005 -0.00002 0.00000 -0.00587 -0.00585 -1.01590 D13 0.57890 0.00002 0.00000 -0.00826 -0.00825 0.57065 D14 -0.10532 -0.00017 0.00000 -0.01349 -0.01348 -0.11880 D15 1.89671 -0.00009 0.00000 -0.00969 -0.00968 1.88704 D16 -2.79753 -0.00005 0.00000 -0.01207 -0.01207 -2.80960 D17 0.85832 -0.00023 0.00000 0.02138 0.02138 0.87970 D18 2.98744 0.00000 0.00000 0.02347 0.02347 3.01091 D19 -1.28381 -0.00008 0.00000 0.02388 0.02387 -1.25994 D20 3.05214 -0.00014 0.00000 0.02451 0.02451 3.07664 D21 -1.10194 0.00009 0.00000 0.02660 0.02660 -1.07534 D22 0.91000 0.00001 0.00000 0.02701 0.02700 0.93700 D23 -1.24317 -0.00005 0.00000 0.02647 0.02646 -1.21671 D24 0.88594 0.00018 0.00000 0.02856 0.02856 0.91450 D25 2.89788 0.00010 0.00000 0.02896 0.02896 2.92684 D26 1.27345 0.00002 0.00000 0.01285 0.01287 1.28632 D27 -2.99592 -0.00017 0.00000 0.01317 0.01315 -2.98277 D28 -0.87079 0.00019 0.00000 0.01948 0.01948 -0.85131 D29 -0.92312 0.00002 0.00000 0.01649 0.01651 -0.90661 D30 1.09069 -0.00017 0.00000 0.01681 0.01679 1.10749 D31 -3.06736 0.00019 0.00000 0.02312 0.02312 -3.04424 D32 -2.91252 0.00003 0.00000 0.01534 0.01535 -2.89717 D33 -0.89871 -0.00016 0.00000 0.01565 0.01564 -0.88307 D34 1.22642 0.00019 0.00000 0.02197 0.02197 1.24839 D35 0.00685 -0.00009 0.00000 -0.02204 -0.02205 -0.01520 D36 -1.77755 -0.00022 0.00000 -0.02046 -0.02046 -1.79801 D37 1.81003 -0.00013 0.00000 -0.01553 -0.01555 1.79448 D38 -1.80455 0.00010 0.00000 -0.00631 -0.00630 -1.81085 D39 2.69423 -0.00003 0.00000 -0.00473 -0.00471 2.68952 D40 -0.00138 0.00007 0.00000 0.00021 0.00020 -0.00117 D41 1.78553 0.00017 0.00000 -0.01053 -0.01054 1.77499 D42 0.00112 0.00004 0.00000 -0.00895 -0.00895 -0.00782 D43 -2.69448 0.00014 0.00000 -0.00402 -0.00404 -2.69852 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.045435 0.001800 NO RMS Displacement 0.011930 0.001200 NO Predicted change in Energy=-2.073967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820124 0.715410 -0.179399 2 1 0 -4.862581 0.720228 0.135777 3 6 0 -3.060584 1.879881 0.039195 4 1 0 -3.551793 2.728825 0.512400 5 6 0 -1.681956 1.883935 -0.066872 6 1 0 -1.115592 2.768010 0.215818 7 6 0 -3.234901 -0.490007 -0.515358 8 1 0 -3.838641 -1.393227 -0.558373 9 6 0 -1.817577 -0.838329 1.230985 10 1 0 -2.648280 -1.087027 1.881721 11 1 0 -1.361677 -1.679407 0.715816 12 6 0 -1.081588 0.314395 1.453676 13 1 0 -0.049614 0.372000 1.119712 14 1 0 -1.338043 0.968650 2.279354 15 1 0 -2.336698 -0.519025 -1.121655 16 1 0 -1.182530 1.237748 -0.779603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.407365 2.145068 0.000000 4 H 2.145792 2.427853 1.088997 0.000000 5 C 2.439236 3.392883 1.382708 2.132061 0.000000 6 H 3.418166 4.270801 2.145452 2.454500 1.087324 7 C 1.381444 2.130255 2.440141 3.393757 2.871999 8 H 2.142502 2.448875 3.416972 4.268506 3.953814 9 C 2.900601 3.591745 3.217778 4.030938 3.018865 10 H 2.978290 3.349271 3.516737 4.153565 3.682039 11 H 3.546904 4.283810 4.001579 4.926509 3.662320 12 C 3.213615 4.024607 2.892737 3.580137 2.266266 13 H 4.002795 4.924839 3.536546 4.264822 2.521601 14 H 3.502902 4.132675 2.969141 3.334820 2.541810 15 H 2.147610 3.081715 2.761581 3.833421 2.704712 16 H 2.754992 3.827339 2.147056 3.083178 1.083959 6 7 8 9 10 6 H 0.000000 7 C 3.954841 0.000000 8 H 5.032918 1.087271 0.000000 9 C 3.811697 2.275929 2.755797 0.000000 10 H 4.470535 2.539004 2.732174 1.084148 0.000000 11 H 4.482196 2.537603 2.800145 1.086580 1.834556 12 C 2.748396 3.026700 3.816497 1.385656 2.145164 13 H 2.773842 3.682739 4.504300 2.145453 3.076115 14 H 2.746882 3.679153 4.459164 2.143409 2.469948 15 H 3.752937 1.084070 1.826841 2.430300 3.072454 16 H 1.826758 2.695773 3.745116 2.959028 3.825656 11 12 13 14 15 11 H 0.000000 12 C 2.144326 0.000000 13 H 2.468383 1.086196 0.000000 14 H 3.075291 1.084234 1.833251 0.000000 15 H 2.381901 2.983658 3.323914 3.844131 0.000000 16 H 3.283012 2.418740 2.374956 3.074705 2.129637 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 1.326549 -0.692538 -0.292531 2 1 0 1.878356 -1.195791 -1.085198 3 6 0 1.314840 0.714775 -0.289267 4 1 0 1.857932 1.231968 -1.078873 5 6 0 0.432931 1.436559 0.493768 6 1 0 0.371810 2.517390 0.392080 7 6 0 0.461316 -1.435292 0.487260 8 1 0 0.416130 -2.515285 0.370075 9 6 0 -1.573190 -0.702591 -0.222518 10 1 0 -1.469785 -1.252623 -1.151037 11 1 0 -2.066808 -1.238478 0.583598 12 6 0 -1.577168 0.683022 -0.232627 13 1 0 -2.079294 1.229764 0.560319 14 1 0 -1.475594 1.217241 -1.170633 15 1 0 0.142555 -1.073612 1.458232 16 1 0 0.113025 1.055820 1.456922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430200 3.4632768 2.2594613 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0923402892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000726 -0.000372 -0.005538 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543871117 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734400 0.001329568 0.000238903 2 1 0.000011868 -0.000026962 0.000180692 3 6 -0.000295025 0.000008770 -0.000296260 4 1 -0.000011564 0.000028829 -0.000033828 5 6 0.000140731 -0.000042775 0.000097592 6 1 -0.000018730 -0.000050614 0.000045801 7 6 0.000284212 -0.001096320 -0.000241288 8 1 0.000101314 -0.000081076 -0.000189608 9 6 0.000174826 -0.000256915 -0.000399316 10 1 0.000109183 -0.000171433 -0.000041651 11 1 -0.000377139 -0.000069865 0.000219528 12 6 0.000101681 0.000065180 0.000201679 13 1 0.000079105 0.000005385 0.000200703 14 1 0.000213028 0.000191328 -0.000072987 15 1 0.000106767 -0.000123117 0.000227347 16 1 0.000114144 0.000290017 -0.000137306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329568 RMS 0.000318928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441074 RMS 0.000194541 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 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 --- -0.05038 0.00012 0.00581 0.01200 0.01397 Eigenvalues --- 0.01604 0.01769 0.02338 0.02476 0.02841 Eigenvalues --- 0.03361 0.03672 0.04018 0.04483 0.04620 Eigenvalues --- 0.05099 0.05150 0.05586 0.05874 0.06674 Eigenvalues --- 0.06904 0.08154 0.08906 0.09645 0.10552 Eigenvalues --- 0.10969 0.15847 0.18100 0.32744 0.36728 Eigenvalues --- 0.38472 0.38906 0.39366 0.39491 0.39615 Eigenvalues --- 0.39672 0.39744 0.39786 0.39808 0.41006 Eigenvalues --- 0.41794 0.57443 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D16 1 -0.65831 -0.57904 0.17314 -0.16273 0.13291 D13 R14 D10 D7 D37 1 0.13141 0.12536 -0.12037 -0.11203 0.10094 RFO step: Lambda0=1.834728168D-09 Lambda=-2.42580436D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00429700 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00004 0.00000 -0.00001 -0.00001 2.05803 R2 2.65953 0.00000 0.00000 -0.00040 -0.00039 2.65914 R3 2.61055 0.00144 0.00000 0.00362 0.00362 2.61417 R4 2.05791 0.00001 0.00000 0.00009 0.00009 2.05799 R5 2.61294 0.00039 0.00000 0.00095 0.00094 2.61388 R6 2.05474 -0.00004 0.00000 -0.00003 -0.00003 2.05472 R7 4.28262 0.00031 0.00000 0.00812 0.00812 4.29074 R8 2.04839 -0.00003 0.00000 0.00011 0.00011 2.04849 R9 2.05464 0.00002 0.00000 0.00004 0.00004 2.05468 R10 4.30088 0.00006 0.00000 -0.00616 -0.00616 4.29473 R11 2.04859 -0.00004 0.00000 -0.00019 -0.00019 2.04840 R12 2.04874 -0.00007 0.00000 -0.00001 -0.00001 2.04873 R13 2.05334 -0.00021 0.00000 -0.00033 -0.00033 2.05301 R14 2.61851 0.00058 0.00000 0.00082 0.00082 2.61933 R15 2.05261 0.00001 0.00000 0.00013 0.00013 2.05275 R16 2.04891 0.00001 0.00000 -0.00004 -0.00004 2.04886 A1 2.05780 0.00005 0.00000 0.00066 0.00066 2.05846 A2 2.07115 0.00005 0.00000 -0.00014 -0.00014 2.07101 A3 2.13072 -0.00012 0.00000 -0.00120 -0.00119 2.12953 A4 2.05904 -0.00007 0.00000 -0.00069 -0.00069 2.05835 A5 2.12776 0.00009 0.00000 0.00104 0.00104 2.12880 A6 2.07234 -0.00003 0.00000 -0.00065 -0.00065 2.07169 A7 2.09645 -0.00004 0.00000 -0.00095 -0.00095 2.09551 A8 1.78302 0.00013 0.00000 0.00081 0.00081 1.78383 A9 2.10374 0.00005 0.00000 0.00174 0.00174 2.10548 A10 1.82418 -0.00005 0.00000 -0.00152 -0.00152 1.82266 A11 1.99946 -0.00007 0.00000 -0.00138 -0.00138 1.99809 A12 1.47690 0.00005 0.00000 0.00235 0.00234 1.47925 A13 2.09354 0.00006 0.00000 0.00122 0.00122 2.09475 A14 1.78314 0.00005 0.00000 0.00284 0.00284 1.78598 A15 2.10641 0.00005 0.00000 -0.00024 -0.00023 2.10617 A16 1.82246 0.00004 0.00000 0.00098 0.00097 1.82343 A17 1.99952 -0.00007 0.00000 -0.00115 -0.00115 1.99837 A18 1.47974 -0.00021 0.00000 -0.00409 -0.00409 1.47565 A19 1.58930 0.00000 0.00000 0.00363 0.00362 1.59293 A20 1.58675 -0.00008 0.00000 -0.00117 -0.00117 1.58559 A21 1.90368 0.00005 0.00000 -0.00023 -0.00024 1.90343 A22 2.01363 -0.00019 0.00000 -0.00221 -0.00221 2.01142 A23 2.09595 -0.00002 0.00000 0.00082 0.00082 2.09677 A24 2.09126 0.00020 0.00000 0.00031 0.00031 2.09156 A25 1.90457 0.00000 0.00000 0.00036 0.00035 1.90492 A26 1.57947 0.00009 0.00000 0.00248 0.00248 1.58195 A27 1.60118 -0.00012 0.00000 -0.00471 -0.00470 1.59647 A28 2.09363 0.00001 0.00000 -0.00041 -0.00041 2.09322 A29 2.09294 0.00012 0.00000 0.00299 0.00299 2.09593 A30 2.01182 -0.00014 0.00000 -0.00196 -0.00196 2.00986 D1 -0.00022 0.00001 0.00000 -0.00047 -0.00047 -0.00069 D2 2.90446 -0.00006 0.00000 -0.00205 -0.00205 2.90240 D3 -2.90733 0.00010 0.00000 0.00287 0.00287 -2.90446 D4 -0.00265 0.00004 0.00000 0.00128 0.00128 -0.00137 D5 0.10683 0.00011 0.00000 0.00774 0.00774 0.11457 D6 -1.89546 -0.00002 0.00000 0.00381 0.00381 -1.89166 D7 2.79714 0.00019 0.00000 0.00701 0.00701 2.80415 D8 3.01222 0.00001 0.00000 0.00448 0.00448 3.01669 D9 1.00992 -0.00011 0.00000 0.00055 0.00055 1.01047 D10 -0.58066 0.00010 0.00000 0.00375 0.00375 -0.57691 D11 -3.02174 0.00007 0.00000 0.00548 0.00548 -3.01627 D12 -1.01590 0.00009 0.00000 0.00367 0.00367 -1.01222 D13 0.57065 0.00024 0.00000 0.00732 0.00732 0.57797 D14 -0.11880 0.00000 0.00000 0.00388 0.00388 -0.11492 D15 1.88704 0.00002 0.00000 0.00208 0.00208 1.88912 D16 -2.80960 0.00017 0.00000 0.00573 0.00573 -2.80387 D17 0.87970 -0.00001 0.00000 -0.00659 -0.00659 0.87311 D18 3.01091 0.00004 0.00000 -0.00593 -0.00593 3.00498 D19 -1.25994 -0.00009 0.00000 -0.00791 -0.00791 -1.26785 D20 3.07664 -0.00001 0.00000 -0.00797 -0.00797 3.06867 D21 -1.07534 0.00005 0.00000 -0.00730 -0.00730 -1.08264 D22 0.93700 -0.00009 0.00000 -0.00928 -0.00929 0.92772 D23 -1.21671 -0.00007 0.00000 -0.00884 -0.00885 -1.22555 D24 0.91450 -0.00002 0.00000 -0.00818 -0.00818 0.90632 D25 2.92684 -0.00015 0.00000 -0.01016 -0.01017 2.91668 D26 1.28632 0.00009 0.00000 -0.00206 -0.00206 1.28426 D27 -2.98277 -0.00010 0.00000 -0.00421 -0.00421 -2.98697 D28 -0.85131 0.00010 0.00000 -0.00442 -0.00442 -0.85572 D29 -0.90661 -0.00003 0.00000 -0.00521 -0.00521 -0.91182 D30 1.10749 -0.00021 0.00000 -0.00736 -0.00736 1.10012 D31 -3.04424 -0.00002 0.00000 -0.00757 -0.00757 -3.05181 D32 -2.89717 0.00010 0.00000 -0.00305 -0.00305 -2.90022 D33 -0.88307 -0.00009 0.00000 -0.00520 -0.00520 -0.88827 D34 1.24839 0.00011 0.00000 -0.00541 -0.00541 1.24298 D35 -0.01520 0.00006 0.00000 0.00567 0.00567 -0.00953 D36 -1.79801 -0.00007 0.00000 0.00252 0.00252 -1.79549 D37 1.79448 -0.00003 0.00000 0.00148 0.00148 1.79595 D38 -1.81085 0.00003 0.00000 0.00088 0.00088 -1.80997 D39 2.68952 -0.00009 0.00000 -0.00226 -0.00226 2.68726 D40 -0.00117 -0.00005 0.00000 -0.00331 -0.00331 -0.00448 D41 1.77499 0.00009 0.00000 0.00420 0.00419 1.77918 D42 -0.00782 -0.00004 0.00000 0.00105 0.00105 -0.00677 D43 -2.69852 0.00000 0.00000 0.00001 0.00000 -2.69852 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.015591 0.001800 NO RMS Displacement 0.004297 0.001200 NO Predicted change in Energy=-1.214640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821393 0.716338 -0.180517 2 1 0 -4.863642 0.719915 0.135336 3 6 0 -3.062452 1.881104 0.037243 4 1 0 -3.554525 2.729614 0.510434 5 6 0 -1.683220 1.886795 -0.067403 6 1 0 -1.118796 2.770596 0.219934 7 6 0 -3.233159 -0.490644 -0.513469 8 1 0 -3.835440 -1.394658 -0.560550 9 6 0 -1.820160 -0.839691 1.231992 10 1 0 -2.649432 -1.086883 1.885114 11 1 0 -1.367770 -1.683167 0.718017 12 6 0 -1.079979 0.311328 1.452290 13 1 0 -0.048329 0.364913 1.116431 14 1 0 -1.331234 0.969762 2.276213 15 1 0 -2.331749 -0.519261 -1.114824 16 1 0 -1.180899 1.245999 -0.783045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 C 1.407157 2.145290 0.000000 4 H 2.145207 2.427628 1.089043 0.000000 5 C 2.440194 3.393787 1.383208 2.132140 0.000000 6 H 3.418241 4.270401 2.145314 2.453334 1.087310 7 C 1.383359 2.131871 2.440822 3.394365 2.872890 8 H 2.144978 2.452117 3.418404 4.270310 3.955146 9 C 2.901955 3.591352 3.220783 4.033437 3.023393 10 H 2.981934 3.350965 3.520534 4.156271 3.686278 11 H 3.547570 4.281990 4.004925 4.929262 3.668926 12 C 3.216433 4.027085 2.897715 3.585886 2.270564 13 H 4.005195 4.927049 3.542375 4.272289 2.527935 14 H 3.507226 4.138077 2.973322 3.340371 2.541137 15 H 2.149111 3.083657 2.760967 3.832993 2.703107 16 H 2.759672 3.831812 2.148598 3.083554 1.084016 6 7 8 9 10 6 H 0.000000 7 C 3.955262 0.000000 8 H 5.033752 1.087291 0.000000 9 C 3.814492 2.272671 2.753643 0.000000 10 H 4.471668 2.539574 2.735437 1.084142 0.000000 11 H 4.488438 2.533444 2.794166 1.086406 1.833120 12 C 2.751037 3.023830 3.815034 1.386090 2.146046 13 H 2.781531 3.678545 4.500063 2.145650 3.076414 14 H 2.741608 3.678644 4.461923 2.145592 2.473942 15 H 3.751799 1.083968 1.826096 2.423210 3.069650 16 H 1.825985 2.701920 3.750888 2.969703 3.836405 11 12 13 14 15 11 H 0.000000 12 C 2.144759 0.000000 13 H 2.468662 1.086266 0.000000 14 H 3.076905 1.084211 1.832152 0.000000 15 H 2.375550 2.974371 3.312744 3.836320 0.000000 16 H 3.296683 2.424977 2.380553 3.075380 2.133231 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 1.321997 -0.704388 -0.291259 2 1 0 1.868424 -1.214102 -1.083514 3 6 0 1.323737 0.702766 -0.289033 4 1 0 1.871993 1.213520 -1.079325 5 6 0 0.447761 1.435012 0.491829 6 1 0 0.395060 2.515695 0.384183 7 6 0 0.445581 -1.437875 0.488211 8 1 0 0.391512 -2.518049 0.376393 9 6 0 -1.579154 -0.690960 -0.224249 10 1 0 -1.481701 -1.240413 -1.153748 11 1 0 -2.077269 -1.225344 0.579861 12 6 0 -1.573393 0.695100 -0.231307 13 1 0 -2.071884 1.243255 0.563052 14 1 0 -1.467183 1.233455 -1.166405 15 1 0 0.125281 -1.069589 1.456075 16 1 0 0.126601 1.063641 1.458282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420377 3.4583426 2.2564507 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9994159157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000460 0.000169 0.004411 Ang= 0.51 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543882854 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122628 -0.000229387 -0.000095102 2 1 -0.000007954 0.000019202 -0.000028997 3 6 0.000044779 -0.000102499 -0.000003307 4 1 0.000019310 0.000019113 0.000006717 5 6 0.000005518 0.000030787 0.000115052 6 1 -0.000043217 0.000026075 -0.000010268 7 6 -0.000144948 0.000115609 0.000111080 8 1 0.000010546 -0.000008906 -0.000004232 9 6 0.000109690 0.000062166 -0.000230421 10 1 0.000001424 0.000014259 -0.000013930 11 1 -0.000158379 -0.000088347 0.000170981 12 6 0.000085661 0.000101657 -0.000034060 13 1 0.000010913 0.000022011 0.000020651 14 1 0.000002553 -0.000040798 0.000031768 15 1 -0.000060030 0.000038904 -0.000050933 16 1 0.000001507 0.000020155 0.000014999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230421 RMS 0.000081326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236073 RMS 0.000050636 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05027 -0.00203 0.00565 0.01203 0.01538 Eigenvalues --- 0.01610 0.01818 0.02305 0.02486 0.02895 Eigenvalues --- 0.03366 0.03673 0.04022 0.04451 0.04633 Eigenvalues --- 0.05112 0.05176 0.05596 0.05847 0.06619 Eigenvalues --- 0.06901 0.08175 0.08829 0.09607 0.10574 Eigenvalues --- 0.10964 0.15909 0.18091 0.33035 0.36743 Eigenvalues --- 0.38480 0.38912 0.39391 0.39491 0.39616 Eigenvalues --- 0.39671 0.39743 0.39786 0.39808 0.41003 Eigenvalues --- 0.41937 0.57470 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 0.65718 0.57941 -0.17414 0.16489 -0.13378 D16 R14 D10 D7 D37 1 -0.13274 -0.12605 0.11924 0.10885 -0.10175 RFO step: Lambda0=7.895360369D-09 Lambda=-2.03344022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08004595 RMS(Int)= 0.00345712 Iteration 2 RMS(Cart)= 0.00425413 RMS(Int)= 0.00118370 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00118369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R2 2.65914 0.00004 0.00000 0.00105 0.00134 2.66049 R3 2.61417 -0.00024 0.00000 -0.01959 -0.01964 2.59453 R4 2.05799 0.00001 0.00000 0.00059 0.00059 2.05858 R5 2.61388 -0.00004 0.00000 -0.01272 -0.01236 2.60153 R6 2.05472 0.00000 0.00000 -0.00034 -0.00034 2.05438 R7 4.29074 -0.00005 0.00000 0.09269 0.09255 4.38330 R8 2.04849 -0.00002 0.00000 -0.00088 -0.00088 2.04761 R9 2.05468 0.00000 0.00000 0.00043 0.00043 2.05511 R10 4.29473 0.00002 0.00000 -0.09064 -0.09067 4.20405 R11 2.04840 -0.00002 0.00000 0.00189 0.00189 2.05030 R12 2.04873 -0.00001 0.00000 0.00191 0.00191 2.05065 R13 2.05301 -0.00008 0.00000 0.00052 0.00052 2.05353 R14 2.61933 0.00011 0.00000 -0.01441 -0.01474 2.60459 R15 2.05275 0.00001 0.00000 -0.00004 -0.00004 2.05271 R16 2.04886 0.00000 0.00000 -0.00132 -0.00132 2.04754 A1 2.05846 -0.00005 0.00000 -0.00829 -0.00861 2.04985 A2 2.07101 -0.00001 0.00000 0.00597 0.00602 2.07702 A3 2.12953 0.00007 0.00000 0.00192 0.00199 2.13152 A4 2.05835 -0.00001 0.00000 -0.00021 -0.00082 2.05753 A5 2.12880 0.00009 0.00000 0.01578 0.01626 2.14506 A6 2.07169 -0.00007 0.00000 -0.00985 -0.01028 2.06140 A7 2.09551 0.00001 0.00000 -0.00999 -0.01027 2.08524 A8 1.78383 -0.00004 0.00000 -0.00074 -0.00339 1.78044 A9 2.10548 -0.00002 0.00000 0.01024 0.01043 2.11591 A10 1.82266 0.00004 0.00000 0.01249 0.01461 1.83728 A11 1.99809 0.00001 0.00000 0.01409 0.01399 2.01207 A12 1.47925 0.00001 0.00000 -0.04393 -0.04385 1.43540 A13 2.09475 0.00001 0.00000 -0.00145 -0.00160 2.09315 A14 1.78598 -0.00006 0.00000 -0.01534 -0.01698 1.76901 A15 2.10617 -0.00002 0.00000 -0.01525 -0.01508 2.09110 A16 1.82343 0.00005 0.00000 -0.00169 0.00002 1.82345 A17 1.99837 0.00000 0.00000 0.00201 0.00155 1.99992 A18 1.47565 0.00004 0.00000 0.05379 0.05331 1.52897 A19 1.59293 -0.00004 0.00000 0.05157 0.05402 1.64695 A20 1.58559 -0.00003 0.00000 -0.02871 -0.02671 1.55888 A21 1.90343 0.00009 0.00000 0.02455 0.01953 1.92296 A22 2.01142 -0.00007 0.00000 -0.00770 -0.00786 2.00356 A23 2.09677 -0.00006 0.00000 -0.01815 -0.01875 2.07802 A24 2.09156 0.00011 0.00000 0.00482 0.00482 2.09638 A25 1.90492 -0.00005 0.00000 -0.01427 -0.01921 1.88571 A26 1.58195 0.00002 0.00000 0.02096 0.02333 1.60528 A27 1.59647 0.00005 0.00000 -0.04309 -0.04155 1.55492 A28 2.09322 0.00007 0.00000 0.00204 0.00171 2.09493 A29 2.09593 -0.00007 0.00000 0.00208 0.00213 2.09806 A30 2.00986 -0.00001 0.00000 0.01252 0.01241 2.02227 D1 -0.00069 -0.00001 0.00000 -0.00231 -0.00245 -0.00314 D2 2.90240 -0.00002 0.00000 0.02382 0.02261 2.92501 D3 -2.90446 -0.00001 0.00000 -0.00113 -0.00032 -2.90478 D4 -0.00137 -0.00002 0.00000 0.02500 0.02474 0.02337 D5 0.11457 -0.00002 0.00000 0.01201 0.01168 0.12624 D6 -1.89166 -0.00004 0.00000 0.02621 0.02484 -1.86681 D7 2.80415 -0.00005 0.00000 -0.02488 -0.02454 2.77961 D8 3.01669 -0.00003 0.00000 0.00895 0.00759 3.02429 D9 1.01047 -0.00005 0.00000 0.02315 0.02076 1.03123 D10 -0.57691 -0.00006 0.00000 -0.02794 -0.02862 -0.60553 D11 -3.01627 -0.00002 0.00000 0.02177 0.02346 -2.99281 D12 -1.01222 0.00001 0.00000 0.03192 0.03417 -0.97806 D13 0.57797 -0.00001 0.00000 -0.01821 -0.01761 0.56036 D14 -0.11492 -0.00002 0.00000 0.04939 0.04982 -0.06511 D15 1.88912 0.00001 0.00000 0.05954 0.06053 1.94965 D16 -2.80387 -0.00001 0.00000 0.00941 0.00875 -2.79512 D17 0.87311 -0.00008 0.00000 -0.16212 -0.16043 0.71268 D18 3.00498 -0.00001 0.00000 -0.15447 -0.15356 2.85142 D19 -1.26785 -0.00002 0.00000 -0.14228 -0.14191 -1.40976 D20 3.06867 -0.00008 0.00000 -0.16808 -0.16702 2.90165 D21 -1.08264 0.00000 0.00000 -0.16043 -0.16015 -1.24279 D22 0.92772 -0.00001 0.00000 -0.14825 -0.14850 0.77922 D23 -1.22555 -0.00007 0.00000 -0.16393 -0.16314 -1.38869 D24 0.90632 0.00001 0.00000 -0.15628 -0.15627 0.75005 D25 2.91668 0.00000 0.00000 -0.14410 -0.14462 2.77205 D26 1.28426 -0.00001 0.00000 -0.13759 -0.13701 1.14726 D27 -2.98697 -0.00007 0.00000 -0.14481 -0.14502 -3.13200 D28 -0.85572 0.00005 0.00000 -0.14582 -0.14666 -1.00239 D29 -0.91182 -0.00001 0.00000 -0.12788 -0.12728 -1.03911 D30 1.10012 -0.00008 0.00000 -0.13511 -0.13530 0.96482 D31 -3.05181 0.00005 0.00000 -0.13611 -0.13694 3.09444 D32 -2.90022 -0.00002 0.00000 -0.14285 -0.14234 -3.04256 D33 -0.88827 -0.00009 0.00000 -0.15007 -0.15036 -1.03863 D34 1.24298 0.00004 0.00000 -0.15108 -0.15200 1.09098 D35 -0.00953 -0.00001 0.00000 0.16537 0.16565 0.15612 D36 -1.79549 -0.00004 0.00000 0.14768 0.14854 -1.64695 D37 1.79595 -0.00002 0.00000 0.10253 0.10215 1.89810 D38 -1.80997 0.00001 0.00000 0.09289 0.09380 -1.71617 D39 2.68726 -0.00001 0.00000 0.07520 0.07669 2.76395 D40 -0.00448 0.00000 0.00000 0.03005 0.03029 0.02581 D41 1.77918 0.00006 0.00000 0.14812 0.14752 1.92670 D42 -0.00677 0.00004 0.00000 0.13043 0.13041 0.12363 D43 -2.69852 0.00005 0.00000 0.08528 0.08402 -2.61450 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.274958 0.001800 NO RMS Displacement 0.079945 0.001200 NO Predicted change in Energy=-6.304519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803550 0.683838 -0.194144 2 1 0 -4.850924 0.668974 0.103927 3 6 0 -3.077053 1.865519 0.046533 4 1 0 -3.600278 2.699189 0.513359 5 6 0 -1.705429 1.932886 -0.050050 6 1 0 -1.189318 2.830602 0.280996 7 6 0 -3.186820 -0.499178 -0.518415 8 1 0 -3.770832 -1.413808 -0.589666 9 6 0 -1.878589 -0.811325 1.253684 10 1 0 -2.705152 -0.944348 1.944090 11 1 0 -1.509064 -1.728531 0.803064 12 6 0 -1.035720 0.266730 1.418173 13 1 0 -0.035373 0.244147 0.995413 14 1 0 -1.185733 0.955489 2.241038 15 1 0 -2.286799 -0.489907 -1.124252 16 1 0 -1.161542 1.321782 -0.760553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089064 0.000000 3 C 1.407868 2.140475 0.000000 4 H 2.145581 2.419405 1.089356 0.000000 5 C 2.446016 3.393423 1.376670 2.120166 0.000000 6 H 3.415928 4.255743 2.133050 2.425694 1.087132 7 C 1.372966 2.126295 2.433723 3.386009 2.885970 8 H 2.134860 2.446560 3.411754 4.261748 3.969564 9 C 2.834994 3.513972 3.171596 3.979447 3.043091 10 H 2.903362 3.254742 3.410922 4.015421 3.640675 11 H 3.475430 4.171913 3.993511 4.905284 3.764617 12 C 3.230236 4.055222 2.933354 3.648631 2.319540 13 H 3.975868 4.915766 3.575058 4.355245 2.594980 14 H 3.585647 4.252406 3.036627 3.443166 2.544499 15 H 2.131505 3.070206 2.746502 3.818027 2.713269 16 H 2.776328 3.845130 2.148539 3.076936 1.083548 6 7 8 9 10 6 H 0.000000 7 C 3.964405 0.000000 8 H 5.043540 1.087518 0.000000 9 C 3.832082 2.224689 2.709522 0.000000 10 H 4.394756 2.548355 2.788546 1.085155 0.000000 11 H 4.600053 2.464241 2.674761 1.086681 1.829620 12 C 2.808951 2.994031 3.786353 1.378292 2.128451 13 H 2.920913 3.574329 4.383485 2.139666 3.072495 14 H 2.712532 3.706074 4.506572 2.139287 2.450753 15 H 3.768948 1.084971 1.828040 2.434035 3.129897 16 H 1.833613 2.734278 3.784316 3.020174 3.851385 11 12 13 14 15 11 H 0.000000 12 C 2.140906 0.000000 13 H 2.469862 1.086245 0.000000 14 H 3.062070 1.083513 1.838727 0.000000 15 H 2.419423 2.932852 3.178165 3.824486 0.000000 16 H 3.445298 2.424007 2.347972 3.023955 2.163492 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 1.274771 -0.768253 -0.267943 2 1 0 1.803598 -1.318448 -1.044915 3 6 0 1.346125 0.637316 -0.305092 4 1 0 1.926606 1.097104 -1.104049 5 6 0 0.533551 1.447714 0.455301 6 1 0 0.537008 2.521166 0.283415 7 6 0 0.364113 -1.432642 0.515845 8 1 0 0.265500 -2.512744 0.436154 9 6 0 -1.557256 -0.638842 -0.276282 10 1 0 -1.436431 -1.091685 -1.255004 11 1 0 -2.092339 -1.249868 0.445665 12 6 0 -1.582610 0.735334 -0.172905 13 1 0 -2.039343 1.207065 0.692424 14 1 0 -1.506968 1.350414 -1.061698 15 1 0 0.082827 -1.023613 1.480591 16 1 0 0.187380 1.136846 1.433873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391841 3.4861905 2.2653809 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4631800714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.002930 -0.000564 0.018711 Ang= 2.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543128187 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005793107 0.009514871 0.002150761 2 1 -0.000050533 -0.000487527 0.000461674 3 6 -0.003535580 0.002022863 -0.000866884 4 1 -0.000478801 -0.000648904 0.000624092 5 6 0.002428633 -0.000245428 -0.000065451 6 1 0.001096441 -0.000334562 -0.000966822 7 6 0.003348612 -0.006228126 -0.003547066 8 1 0.000393360 -0.000239745 0.000000618 9 6 -0.001328507 -0.007040874 0.001499816 10 1 -0.000539562 -0.000671692 -0.000808271 11 1 -0.000026453 0.000409438 -0.000580927 12 6 0.002667421 0.004010469 0.000406461 13 1 0.000389701 0.000464215 0.000873233 14 1 0.000374527 0.000762532 -0.000373886 15 1 0.000856737 -0.001432102 0.001174416 16 1 0.000197111 0.000144571 0.000018235 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514871 RMS 0.002515094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010461719 RMS 0.001512144 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 19 21 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05096 0.00031 0.00346 0.00950 0.01533 Eigenvalues --- 0.01562 0.01818 0.02295 0.02449 0.02938 Eigenvalues --- 0.03402 0.03699 0.04048 0.04511 0.04685 Eigenvalues --- 0.04999 0.05101 0.05575 0.05848 0.06601 Eigenvalues --- 0.06942 0.08151 0.08846 0.09772 0.10658 Eigenvalues --- 0.11042 0.16289 0.18180 0.35246 0.37044 Eigenvalues --- 0.38576 0.38910 0.39426 0.39492 0.39619 Eigenvalues --- 0.39673 0.39742 0.39786 0.39842 0.41035 Eigenvalues --- 0.42140 0.58075 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 -0.65092 -0.57957 0.18237 -0.16087 0.13739 D16 R14 D10 D37 D7 1 0.13663 0.12381 -0.12136 0.11615 -0.11364 RFO step: Lambda0=5.803967981D-07 Lambda=-1.30776099D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03428667 RMS(Int)= 0.00090714 Iteration 2 RMS(Cart)= 0.00097247 RMS(Int)= 0.00039902 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00039902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00018 0.00000 0.00008 0.00008 2.05811 R2 2.66049 0.00005 0.00000 -0.00630 -0.00639 2.65409 R3 2.59453 0.01046 0.00000 0.02717 0.02691 2.62144 R4 2.05858 0.00000 0.00000 -0.00019 -0.00019 2.05840 R5 2.60153 0.00454 0.00000 0.01916 0.01933 2.62086 R6 2.05438 -0.00005 0.00000 0.00080 0.00080 2.05519 R7 4.38330 0.00134 0.00000 -0.11235 -0.11230 4.27099 R8 2.04761 0.00001 0.00000 0.00097 0.00097 2.04857 R9 2.05511 -0.00001 0.00000 -0.00071 -0.00071 2.05440 R10 4.20405 0.00094 0.00000 0.12409 0.12412 4.32817 R11 2.05030 0.00004 0.00000 -0.00192 -0.00192 2.04838 R12 2.05065 -0.00002 0.00000 -0.00118 -0.00118 2.04946 R13 2.05353 -0.00011 0.00000 -0.00327 -0.00327 2.05026 R14 2.60459 0.00656 0.00000 0.02925 0.02932 2.63392 R15 2.05271 0.00001 0.00000 0.00047 0.00047 2.05317 R16 2.04754 0.00015 0.00000 0.00088 0.00088 2.04842 A1 2.04985 0.00107 0.00000 0.01410 0.01398 2.06383 A2 2.07702 0.00006 0.00000 -0.00320 -0.00325 2.07378 A3 2.13152 -0.00119 0.00000 -0.00840 -0.00833 2.12319 A4 2.05753 -0.00044 0.00000 -0.00027 -0.00061 2.05692 A5 2.14506 -0.00066 0.00000 -0.01035 -0.00983 2.13523 A6 2.06140 0.00105 0.00000 0.00823 0.00792 2.06932 A7 2.08524 -0.00013 0.00000 -0.00172 -0.00194 2.08330 A8 1.78044 0.00146 0.00000 0.03156 0.03119 1.81162 A9 2.11591 0.00044 0.00000 0.00121 0.00010 2.11601 A10 1.83728 -0.00055 0.00000 -0.03015 -0.02973 1.80754 A11 2.01207 -0.00048 0.00000 -0.01787 -0.01768 1.99440 A12 1.43540 -0.00058 0.00000 0.04410 0.04380 1.47920 A13 2.09315 0.00005 0.00000 0.00757 0.00726 2.10040 A14 1.76901 0.00128 0.00000 0.01136 0.01140 1.78040 A15 2.09110 0.00063 0.00000 0.01568 0.01540 2.10650 A16 1.82345 -0.00082 0.00000 0.00145 0.00162 1.82507 A17 1.99992 -0.00032 0.00000 -0.00259 -0.00317 1.99675 A18 1.52897 -0.00134 0.00000 -0.06030 -0.06043 1.46853 A19 1.64695 0.00012 0.00000 -0.02904 -0.02846 1.61849 A20 1.55888 0.00043 0.00000 0.01077 0.01075 1.56963 A21 1.92296 -0.00156 0.00000 -0.04070 -0.04111 1.88185 A22 2.00356 -0.00031 0.00000 0.01203 0.01168 2.01524 A23 2.07802 0.00076 0.00000 0.01630 0.01498 2.09301 A24 2.09638 0.00003 0.00000 0.00130 0.00088 2.09726 A25 1.88571 0.00070 0.00000 0.03338 0.03301 1.91872 A26 1.60528 0.00007 0.00000 0.00176 0.00249 1.60776 A27 1.55492 -0.00091 0.00000 0.01774 0.01733 1.57225 A28 2.09493 -0.00041 0.00000 -0.01560 -0.01630 2.07863 A29 2.09806 0.00094 0.00000 0.00344 0.00287 2.10093 A30 2.02227 -0.00052 0.00000 -0.00905 -0.00943 2.01284 D1 -0.00314 0.00027 0.00000 0.00732 0.00730 0.00416 D2 2.92501 0.00008 0.00000 -0.00475 -0.00500 2.92002 D3 -2.90478 0.00055 0.00000 -0.00425 -0.00416 -2.90894 D4 0.02337 0.00037 0.00000 -0.01632 -0.01646 0.00691 D5 0.12624 0.00020 0.00000 -0.01727 -0.01730 0.10894 D6 -1.86681 0.00027 0.00000 -0.03089 -0.03127 -1.89808 D7 2.77961 0.00095 0.00000 0.02967 0.02980 2.80941 D8 3.02429 0.00004 0.00000 -0.00326 -0.00350 3.02079 D9 1.03123 0.00012 0.00000 -0.01688 -0.01747 1.01376 D10 -0.60553 0.00080 0.00000 0.04368 0.04360 -0.56194 D11 -2.99281 -0.00013 0.00000 0.00175 0.00214 -2.99067 D12 -0.97806 0.00017 0.00000 -0.01399 -0.01355 -0.99160 D13 0.56036 0.00045 0.00000 0.05746 0.05765 0.61801 D14 -0.06511 -0.00049 0.00000 -0.01134 -0.01125 -0.07635 D15 1.94965 -0.00018 0.00000 -0.02708 -0.02693 1.92271 D16 -2.79512 0.00009 0.00000 0.04437 0.04426 -2.75086 D17 0.71268 0.00082 0.00000 0.04874 0.04995 0.76263 D18 2.85142 0.00058 0.00000 0.04090 0.04184 2.89327 D19 -1.40976 0.00003 0.00000 0.03238 0.03306 -1.37670 D20 2.90165 0.00113 0.00000 0.04841 0.04888 2.95054 D21 -1.24279 0.00089 0.00000 0.04058 0.04077 -1.20202 D22 0.77922 0.00033 0.00000 0.03206 0.03199 0.81120 D23 -1.38869 0.00051 0.00000 0.04119 0.04104 -1.34765 D24 0.75005 0.00027 0.00000 0.03335 0.03293 0.78298 D25 2.77205 -0.00028 0.00000 0.02483 0.02415 2.79620 D26 1.14726 0.00042 0.00000 0.04295 0.04337 1.19063 D27 -3.13200 0.00015 0.00000 0.05521 0.05516 -3.07684 D28 -1.00239 0.00003 0.00000 0.05244 0.05192 -0.95046 D29 -1.03911 0.00013 0.00000 0.02866 0.02918 -1.00992 D30 0.96482 -0.00014 0.00000 0.04093 0.04097 1.00579 D31 3.09444 -0.00026 0.00000 0.03815 0.03773 3.13217 D32 -3.04256 0.00087 0.00000 0.04722 0.04761 -2.99496 D33 -1.03863 0.00060 0.00000 0.05949 0.05939 -0.97924 D34 1.09098 0.00049 0.00000 0.05671 0.05616 1.14714 D35 0.15612 0.00021 0.00000 -0.05435 -0.05404 0.10208 D36 -1.64695 -0.00015 0.00000 -0.07160 -0.07117 -1.71812 D37 1.89810 -0.00006 0.00000 -0.00935 -0.00919 1.88890 D38 -1.71617 0.00072 0.00000 0.00185 0.00221 -1.71396 D39 2.76395 0.00036 0.00000 -0.01539 -0.01493 2.74902 D40 0.02581 0.00045 0.00000 0.04685 0.04705 0.07286 D41 1.92670 -0.00027 0.00000 -0.06729 -0.06732 1.85938 D42 0.12363 -0.00064 0.00000 -0.08453 -0.08445 0.03918 D43 -2.61450 -0.00054 0.00000 -0.02229 -0.02248 -2.63698 Item Value Threshold Converged? Maximum Force 0.010462 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.127054 0.001800 NO RMS Displacement 0.034324 0.001200 NO Predicted change in Energy=-7.310176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.829707 0.708160 -0.199883 2 1 0 -4.881408 0.701813 0.083027 3 6 0 -3.083123 1.872806 0.042588 4 1 0 -3.592276 2.716130 0.507398 5 6 0 -1.698856 1.897166 -0.039269 6 1 0 -1.160412 2.781442 0.293769 7 6 0 -3.218577 -0.492838 -0.529212 8 1 0 -3.804833 -1.405417 -0.602543 9 6 0 -1.841570 -0.835591 1.268612 10 1 0 -2.675593 -1.002754 1.941415 11 1 0 -1.441830 -1.724190 0.791418 12 6 0 -1.044484 0.298046 1.417686 13 1 0 -0.034395 0.290050 1.017535 14 1 0 -1.210709 0.980225 2.243526 15 1 0 -2.295737 -0.506454 -1.097664 16 1 0 -1.168669 1.303466 -0.775208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.404486 2.146321 0.000000 4 H 2.142093 2.428874 1.089256 0.000000 5 C 2.445416 3.401833 1.386899 2.134147 0.000000 6 H 3.415747 4.267914 2.141385 2.442103 1.087557 7 C 1.387204 2.137062 2.437535 3.392888 2.874320 8 H 2.151735 2.463623 3.418159 4.273675 3.957205 9 C 2.914160 3.606915 3.221801 4.032262 3.032966 10 H 2.973947 3.350340 3.469938 4.089842 3.645088 11 H 3.549784 4.268256 4.024050 4.941815 3.724289 12 C 3.246874 4.082442 2.920071 3.628636 2.260113 13 H 4.007656 4.953422 3.570767 4.336429 2.543636 14 H 3.592133 4.268408 3.024362 3.420434 2.508032 15 H 2.152757 3.088630 2.753368 3.826524 2.693298 16 H 2.786846 3.857847 2.158257 3.084569 1.084059 6 7 8 9 10 6 H 0.000000 7 C 3.954018 0.000000 8 H 5.032507 1.087140 0.000000 9 C 3.807522 2.290371 2.771340 0.000000 10 H 4.396664 2.580474 2.812302 1.084528 0.000000 11 H 4.541759 2.533204 2.761979 1.084950 1.834430 12 C 2.728349 3.023672 3.821340 1.393808 2.151020 13 H 2.828212 3.625514 4.440209 2.143825 3.082340 14 H 2.654895 3.726865 4.529997 2.155372 2.483820 15 H 3.746373 1.083954 1.825007 2.431843 3.102677 16 H 1.824059 2.736667 3.783810 3.034066 3.869045 11 12 13 14 15 11 H 0.000000 12 C 2.153958 0.000000 13 H 2.467624 1.086491 0.000000 14 H 3.078294 1.083979 1.833878 0.000000 15 H 2.404302 2.922301 3.197210 3.814584 0.000000 16 H 3.419888 2.415590 2.351066 3.036282 2.156402 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 1.351523 -0.681017 -0.275428 2 1 0 1.931112 -1.192239 -1.042815 3 6 0 1.313224 0.722794 -0.296119 4 1 0 1.863800 1.235354 -1.083919 5 6 0 0.411248 1.451659 0.464594 6 1 0 0.326243 2.524540 0.308126 7 6 0 0.477428 -1.421590 0.506777 8 1 0 0.449131 -2.505149 0.423280 9 6 0 -1.562221 -0.730229 -0.272744 10 1 0 -1.413638 -1.206400 -1.235752 11 1 0 -2.054286 -1.339629 0.478002 12 6 0 -1.604009 0.660104 -0.183702 13 1 0 -2.102781 1.120444 0.664695 14 1 0 -1.556472 1.268392 -1.079658 15 1 0 0.121387 -1.036014 1.455209 16 1 0 0.112343 1.120368 1.452564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3449444 3.4292004 2.2409894 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5494541789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.002808 0.001417 -0.030838 Ang= -3.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543468832 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0104 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 0.002208475 -0.004055801 -0.001507574 2 1 0.000252173 -0.000039083 0.000132233 3 6 0.001808009 0.001214410 -0.000192912 4 1 0.000355965 -0.000314829 0.000794908 5 6 -0.000874438 0.000611755 0.001031133 6 1 0.000177875 0.000216850 -0.000901441 7 6 -0.000626884 0.001227611 0.002093300 8 1 -0.000507518 0.000198824 0.000067118 9 6 0.001556607 0.006912532 -0.000658095 10 1 0.000239033 -0.000388704 -0.000039235 11 1 0.000161190 -0.000317417 -0.000575373 12 6 -0.003551682 -0.004870735 -0.000997237 13 1 0.000331772 0.000484516 0.000729051 14 1 -0.000430055 -0.000374921 0.000075418 15 1 -0.000234713 0.000252239 -0.000081838 16 1 -0.000865808 -0.000757245 0.000030545 ------------------------------------------------------------------- Cartesian Forces: Max 0.006912532 RMS 0.001647564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005841655 RMS 0.000891948 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 19 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05057 0.00020 0.00453 0.01260 0.01559 Eigenvalues --- 0.01565 0.01847 0.02326 0.02468 0.02911 Eigenvalues --- 0.03407 0.03716 0.04045 0.04492 0.04640 Eigenvalues --- 0.05000 0.05157 0.05604 0.05881 0.06617 Eigenvalues --- 0.06915 0.08166 0.08964 0.09905 0.10705 Eigenvalues --- 0.11075 0.16521 0.18200 0.35899 0.37189 Eigenvalues --- 0.38621 0.39013 0.39434 0.39492 0.39619 Eigenvalues --- 0.39676 0.39745 0.39789 0.39912 0.41230 Eigenvalues --- 0.42255 0.57996 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 -0.64174 -0.59133 0.17980 -0.16383 0.14130 D16 R14 D10 D37 D7 1 0.14055 0.12672 -0.11439 0.11170 -0.10705 RFO step: Lambda0=9.664600540D-07 Lambda=-9.05161540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06581755 RMS(Int)= 0.00232141 Iteration 2 RMS(Cart)= 0.00283352 RMS(Int)= 0.00076157 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00076157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00021 0.00000 0.00008 0.00008 2.05819 R2 2.65409 0.00114 0.00000 0.00605 0.00658 2.66067 R3 2.62144 -0.00377 0.00000 -0.02138 -0.02082 2.60061 R4 2.05840 -0.00007 0.00000 -0.00062 -0.00062 2.05777 R5 2.62086 -0.00211 0.00000 -0.00882 -0.00882 2.61204 R6 2.05519 -0.00001 0.00000 0.00034 0.00034 2.05553 R7 4.27099 -0.00038 0.00000 -0.07075 -0.07098 4.20002 R8 2.04857 -0.00003 0.00000 0.00155 0.00155 2.05012 R9 2.05440 0.00010 0.00000 -0.00015 -0.00015 2.05425 R10 4.32817 -0.00195 0.00000 0.06026 0.06014 4.38832 R11 2.04838 -0.00016 0.00000 -0.00091 -0.00091 2.04747 R12 2.04946 -0.00015 0.00000 -0.00170 -0.00170 2.04776 R13 2.05026 0.00057 0.00000 0.00173 0.00173 2.05199 R14 2.63392 -0.00584 0.00000 -0.03334 -0.03388 2.60004 R15 2.05317 0.00004 0.00000 0.00066 0.00066 2.05383 R16 2.04842 -0.00011 0.00000 0.00171 0.00171 2.05014 A1 2.06383 -0.00044 0.00000 -0.00933 -0.00950 2.05433 A2 2.07378 -0.00043 0.00000 -0.00558 -0.00573 2.06805 A3 2.12319 0.00085 0.00000 0.01845 0.01852 2.14171 A4 2.05692 0.00034 0.00000 -0.00066 -0.00066 2.05627 A5 2.13523 -0.00020 0.00000 -0.00574 -0.00633 2.12889 A6 2.06932 -0.00021 0.00000 0.00123 0.00143 2.07076 A7 2.08330 0.00025 0.00000 -0.00150 -0.00127 2.08203 A8 1.81162 -0.00122 0.00000 -0.01331 -0.01427 1.79735 A9 2.11601 -0.00036 0.00000 -0.01506 -0.01531 2.10070 A10 1.80754 0.00082 0.00000 -0.00064 0.00017 1.80771 A11 1.99440 0.00014 0.00000 0.00372 0.00337 1.99777 A12 1.47920 0.00038 0.00000 0.04509 0.04501 1.52420 A13 2.10040 0.00008 0.00000 -0.00397 -0.00388 2.09652 A14 1.78040 -0.00129 0.00000 -0.01340 -0.01500 1.76540 A15 2.10650 -0.00020 0.00000 0.00489 0.00451 2.11101 A16 1.82507 0.00074 0.00000 0.01593 0.01692 1.84199 A17 1.99675 0.00015 0.00000 0.01189 0.01188 2.00863 A18 1.46853 0.00057 0.00000 -0.03198 -0.03171 1.43682 A19 1.61849 -0.00053 0.00000 -0.04528 -0.04415 1.57434 A20 1.56963 -0.00074 0.00000 -0.00309 -0.00135 1.56828 A21 1.88185 0.00146 0.00000 0.01588 0.01241 1.89426 A22 2.01524 0.00000 0.00000 -0.00109 -0.00164 2.01360 A23 2.09301 -0.00003 0.00000 0.00815 0.00856 2.10157 A24 2.09726 -0.00008 0.00000 0.00554 0.00543 2.10269 A25 1.91872 0.00002 0.00000 0.00784 0.00426 1.92298 A26 1.60776 -0.00002 0.00000 -0.03229 -0.03108 1.57668 A27 1.57225 0.00017 0.00000 0.05063 0.05244 1.62469 A28 2.07863 0.00023 0.00000 0.01213 0.01249 2.09112 A29 2.10093 -0.00022 0.00000 -0.00827 -0.00881 2.09211 A30 2.01284 -0.00009 0.00000 -0.01701 -0.01682 1.99602 D1 0.00416 0.00009 0.00000 0.01363 0.01372 0.01789 D2 2.92002 -0.00024 0.00000 -0.01263 -0.01283 2.90719 D3 -2.90894 0.00025 0.00000 -0.00330 -0.00266 -2.91160 D4 0.00691 -0.00008 0.00000 -0.02955 -0.02921 -0.02230 D5 0.10894 0.00001 0.00000 -0.02809 -0.02829 0.08065 D6 -1.89808 -0.00001 0.00000 -0.03624 -0.03657 -1.93465 D7 2.80941 0.00013 0.00000 0.00850 0.00889 2.81830 D8 3.02079 -0.00016 0.00000 -0.01153 -0.01223 3.00856 D9 1.01376 -0.00017 0.00000 -0.01968 -0.02051 0.99325 D10 -0.56194 -0.00003 0.00000 0.02506 0.02496 -0.53698 D11 -2.99067 -0.00022 0.00000 -0.01323 -0.01270 -3.00337 D12 -0.99160 0.00006 0.00000 -0.02455 -0.02346 -1.01506 D13 0.61801 -0.00033 0.00000 0.01730 0.01745 0.63546 D14 -0.07635 -0.00049 0.00000 -0.03991 -0.03973 -0.11608 D15 1.92271 -0.00021 0.00000 -0.05122 -0.05049 1.87222 D16 -2.75086 -0.00060 0.00000 -0.00938 -0.00958 -2.76044 D17 0.76263 0.00004 0.00000 0.12641 0.12621 0.88885 D18 2.89327 0.00029 0.00000 0.12728 0.12715 3.02042 D19 -1.37670 0.00020 0.00000 0.11175 0.11096 -1.26573 D20 2.95054 0.00014 0.00000 0.11816 0.11826 3.06879 D21 -1.20202 0.00039 0.00000 0.11903 0.11920 -1.08282 D22 0.81120 0.00030 0.00000 0.10349 0.10301 0.91421 D23 -1.34765 0.00037 0.00000 0.13204 0.13224 -1.21541 D24 0.78298 0.00062 0.00000 0.13291 0.13318 0.91616 D25 2.79620 0.00053 0.00000 0.11737 0.11699 2.91319 D26 1.19063 0.00013 0.00000 0.12012 0.11963 1.31026 D27 -3.07684 0.00008 0.00000 0.11790 0.11750 -2.95934 D28 -0.95046 0.00000 0.00000 0.12580 0.12532 -0.82514 D29 -1.00992 0.00032 0.00000 0.12378 0.12364 -0.88629 D30 1.00579 0.00027 0.00000 0.12155 0.12151 1.12731 D31 3.13217 0.00019 0.00000 0.12945 0.12933 -3.02168 D32 -2.99496 0.00003 0.00000 0.11909 0.11918 -2.87577 D33 -0.97924 -0.00002 0.00000 0.11687 0.11706 -0.86218 D34 1.14714 -0.00010 0.00000 0.12476 0.12488 1.27202 D35 0.10208 0.00003 0.00000 -0.13367 -0.13440 -0.03232 D36 -1.71812 -0.00008 0.00000 -0.10462 -0.10456 -1.82268 D37 1.88890 0.00014 0.00000 -0.06857 -0.06950 1.81941 D38 -1.71396 -0.00028 0.00000 -0.09174 -0.09164 -1.80560 D39 2.74902 -0.00039 0.00000 -0.06269 -0.06179 2.68723 D40 0.07286 -0.00016 0.00000 -0.02664 -0.02673 0.04613 D41 1.85938 0.00002 0.00000 -0.12472 -0.12547 1.73392 D42 0.03918 -0.00008 0.00000 -0.09567 -0.09562 -0.05644 D43 -2.63698 0.00014 0.00000 -0.05962 -0.06057 -2.69755 Item Value Threshold Converged? Maximum Force 0.005842 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.235371 0.001800 NO RMS Displacement 0.065784 0.001200 NO Predicted change in Energy=-6.196313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821697 0.712154 -0.186647 2 1 0 -4.868425 0.733818 0.113582 3 6 0 -3.053168 1.870953 0.034532 4 1 0 -3.540734 2.721088 0.509204 5 6 0 -1.673738 1.862195 -0.052989 6 1 0 -1.115553 2.744720 0.251561 7 6 0 -3.261731 -0.497575 -0.528528 8 1 0 -3.878054 -1.392140 -0.568593 9 6 0 -1.796402 -0.830499 1.241943 10 1 0 -2.628263 -1.087198 1.887202 11 1 0 -1.346478 -1.663028 0.709431 12 6 0 -1.087995 0.330923 1.447630 13 1 0 -0.053411 0.397753 1.121462 14 1 0 -1.335262 0.973295 2.286198 15 1 0 -2.345881 -0.544503 -1.105527 16 1 0 -1.175385 1.250105 -0.797268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089149 0.000000 3 C 1.407968 2.143475 0.000000 4 H 2.144520 2.422504 1.088927 0.000000 5 C 2.440121 3.392198 1.382232 2.130595 0.000000 6 H 3.412707 4.259908 2.136568 2.438943 1.087737 7 C 1.376186 2.123700 2.443452 3.393305 2.883812 8 H 2.139418 2.442518 3.419353 4.265451 3.964284 9 C 2.919327 3.627343 3.214832 4.024099 2.990400 10 H 2.993794 3.388238 3.516190 4.151449 3.657100 11 H 3.545583 4.301630 3.982123 4.906662 3.621544 12 C 3.207698 4.029102 2.868875 3.550980 2.222554 13 H 4.001248 4.930834 3.514297 4.234876 2.479796 14 H 3.516464 4.154618 2.971025 3.328152 2.525174 15 H 2.145125 3.079539 2.763046 3.833943 2.711421 16 H 2.768614 3.838587 2.145557 3.076611 1.084878 6 7 8 9 10 6 H 0.000000 7 C 3.965740 0.000000 8 H 5.041594 1.087063 0.000000 9 C 3.771816 2.322197 2.815450 0.000000 10 H 4.432517 2.566065 2.772345 1.083627 0.000000 11 H 4.437478 2.561058 2.848790 1.085866 1.833493 12 C 2.694022 3.052333 3.849484 1.375880 2.139326 13 H 2.719031 3.717176 4.548395 2.135681 3.069413 14 H 2.706652 3.714488 4.495654 2.134664 2.465092 15 H 3.764888 1.083472 1.831486 2.427825 3.054617 16 H 1.826881 2.734858 3.786578 2.978751 3.844506 11 12 13 14 15 11 H 0.000000 12 C 2.141867 0.000000 13 H 2.467511 1.086838 0.000000 14 H 3.071892 1.084886 1.825103 0.000000 15 H 2.354565 2.977794 3.332078 3.850826 0.000000 16 H 3.284168 2.427365 2.380516 3.099991 2.164649 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 1.379431 -0.589285 -0.294014 2 1 0 1.985005 -1.033892 -1.082590 3 6 0 1.248399 0.812512 -0.280910 4 1 0 1.744836 1.376639 -1.068992 5 6 0 0.299255 1.451761 0.494365 6 1 0 0.148157 2.522367 0.375434 7 6 0 0.595652 -1.416728 0.477292 8 1 0 0.645392 -2.494555 0.344923 9 6 0 -1.531302 -0.801502 -0.222825 10 1 0 -1.388185 -1.345923 -1.148768 11 1 0 -1.962486 -1.374992 0.592218 12 6 0 -1.609889 0.572124 -0.227543 13 1 0 -2.152330 1.085024 0.562336 14 1 0 -1.571335 1.112284 -1.167607 15 1 0 0.216309 -1.088889 1.437778 16 1 0 0.045360 1.068642 1.477074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3438814 3.4689340 2.2572741 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2365653935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 -0.003354 -0.002062 -0.030596 Ang= -3.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543558008 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003009223 0.003911903 -0.000579044 2 1 -0.000032849 -0.000029720 0.000479641 3 6 -0.002018353 -0.000458865 0.000523671 4 1 -0.000078305 -0.000197142 0.000464155 5 6 0.000562081 0.002269516 -0.001254508 6 1 0.000589271 -0.000178261 -0.000691024 7 6 0.002254634 -0.002199749 -0.000262273 8 1 0.000406943 -0.000214494 -0.000286308 9 6 -0.004445044 -0.007227168 -0.001240943 10 1 -0.000218025 -0.000296693 0.000107052 11 1 0.000148743 -0.000205805 0.000260843 12 6 0.006519704 0.005875904 0.002463396 13 1 -0.000032741 -0.000307032 -0.000264817 14 1 -0.000868281 0.000471338 -0.000540926 15 1 -0.000226561 -0.000274917 -0.000396966 16 1 0.000448005 -0.000938815 0.001218052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007227168 RMS 0.002087271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008388780 RMS 0.001100828 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 21 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04954 0.00096 0.00606 0.01262 0.01557 Eigenvalues --- 0.01594 0.01858 0.02361 0.02470 0.03062 Eigenvalues --- 0.03402 0.03756 0.04107 0.04404 0.04663 Eigenvalues --- 0.04997 0.05142 0.05595 0.05874 0.06621 Eigenvalues --- 0.06842 0.08163 0.09068 0.09843 0.10690 Eigenvalues --- 0.11066 0.16390 0.18140 0.36327 0.37435 Eigenvalues --- 0.38621 0.39063 0.39436 0.39492 0.39619 Eigenvalues --- 0.39677 0.39745 0.39789 0.39970 0.41306 Eigenvalues --- 0.42260 0.57746 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 -0.64167 -0.58776 0.18224 -0.16677 0.14306 D16 R14 D10 D37 D7 1 0.13870 0.12913 -0.11306 0.10534 -0.10461 RFO step: Lambda0=6.820107621D-07 Lambda=-6.45675001D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01977000 RMS(Int)= 0.00033007 Iteration 2 RMS(Cart)= 0.00030925 RMS(Int)= 0.00017646 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00016 0.00000 -0.00015 -0.00015 2.05804 R2 2.66067 0.00008 0.00000 -0.00103 -0.00094 2.65973 R3 2.60061 0.00427 0.00000 0.01298 0.01307 2.61369 R4 2.05777 0.00008 0.00000 0.00021 0.00021 2.05798 R5 2.61204 0.00261 0.00000 0.00230 0.00230 2.61434 R6 2.05553 -0.00004 0.00000 -0.00082 -0.00082 2.05470 R7 4.20002 0.00113 0.00000 0.08137 0.08134 4.28136 R8 2.05012 -0.00010 0.00000 -0.00161 -0.00161 2.04852 R9 2.05425 -0.00004 0.00000 0.00041 0.00041 2.05466 R10 4.38832 0.00047 0.00000 -0.08036 -0.08038 4.30794 R11 2.04747 0.00003 0.00000 0.00087 0.00087 2.04833 R12 2.04776 0.00030 0.00000 0.00092 0.00092 2.04868 R13 2.05199 0.00009 0.00000 0.00106 0.00106 2.05305 R14 2.60004 0.00839 0.00000 0.01981 0.01973 2.61976 R15 2.05383 0.00003 0.00000 -0.00105 -0.00105 2.05278 R16 2.05014 0.00006 0.00000 -0.00118 -0.00118 2.04896 A1 2.05433 0.00022 0.00000 0.00370 0.00357 2.05790 A2 2.06805 0.00032 0.00000 0.00331 0.00316 2.07121 A3 2.14171 -0.00057 0.00000 -0.01109 -0.01103 2.13068 A4 2.05627 -0.00017 0.00000 0.00277 0.00272 2.05898 A5 2.12889 0.00031 0.00000 -0.00015 -0.00013 2.12876 A6 2.07076 -0.00009 0.00000 0.00032 0.00028 2.07104 A7 2.08203 0.00023 0.00000 0.01353 0.01341 2.09544 A8 1.79735 0.00067 0.00000 -0.01061 -0.01045 1.78691 A9 2.10070 0.00024 0.00000 0.00518 0.00438 2.10508 A10 1.80771 -0.00028 0.00000 0.01397 0.01394 1.82165 A11 1.99777 -0.00019 0.00000 -0.00014 -0.00019 1.99758 A12 1.52420 -0.00110 0.00000 -0.04499 -0.04505 1.47915 A13 2.09652 -0.00002 0.00000 -0.00126 -0.00130 2.09522 A14 1.76540 0.00094 0.00000 0.01851 0.01848 1.78388 A15 2.11101 0.00014 0.00000 -0.00249 -0.00318 2.10783 A16 1.84199 -0.00070 0.00000 -0.01710 -0.01710 1.82489 A17 2.00863 -0.00029 0.00000 -0.01013 -0.01011 1.99852 A18 1.43682 0.00015 0.00000 0.03413 0.03418 1.47099 A19 1.57434 0.00023 0.00000 0.01307 0.01308 1.58742 A20 1.56828 0.00060 0.00000 0.01490 0.01511 1.58339 A21 1.89426 -0.00086 0.00000 0.00844 0.00832 1.90258 A22 2.01360 -0.00014 0.00000 -0.00128 -0.00158 2.01202 A23 2.10157 0.00029 0.00000 -0.00356 -0.00376 2.09780 A24 2.10269 -0.00013 0.00000 -0.00893 -0.00917 2.09352 A25 1.92298 -0.00054 0.00000 -0.01667 -0.01689 1.90609 A26 1.57668 0.00045 0.00000 0.00709 0.00714 1.58382 A27 1.62469 -0.00036 0.00000 -0.02508 -0.02503 1.59966 A28 2.09112 -0.00018 0.00000 0.00159 0.00157 2.09269 A29 2.09211 0.00018 0.00000 0.00243 0.00185 2.09396 A30 1.99602 0.00024 0.00000 0.01380 0.01369 2.00971 D1 0.01789 -0.00020 0.00000 -0.01749 -0.01746 0.00042 D2 2.90719 0.00001 0.00000 -0.00410 -0.00400 2.90319 D3 -2.91160 -0.00008 0.00000 0.00434 0.00437 -2.90724 D4 -0.02230 0.00013 0.00000 0.01774 0.01783 -0.00447 D5 0.08065 0.00034 0.00000 0.02866 0.02864 0.10929 D6 -1.93465 0.00055 0.00000 0.03715 0.03720 -1.89745 D7 2.81830 -0.00021 0.00000 -0.01361 -0.01354 2.80475 D8 3.00856 0.00020 0.00000 0.00669 0.00668 3.01524 D9 0.99325 0.00041 0.00000 0.01518 0.01524 1.00849 D10 -0.53698 -0.00035 0.00000 -0.03558 -0.03550 -0.57248 D11 -3.00337 -0.00047 0.00000 -0.01381 -0.01382 -3.01719 D12 -1.01506 -0.00022 0.00000 0.00286 0.00288 -1.01219 D13 0.63546 -0.00106 0.00000 -0.05575 -0.05582 0.57964 D14 -0.11608 -0.00027 0.00000 0.00004 0.00007 -0.11602 D15 1.87222 -0.00002 0.00000 0.01671 0.01676 1.88899 D16 -2.76044 -0.00085 0.00000 -0.04190 -0.04193 -2.80237 D17 0.88885 -0.00008 0.00000 -0.01529 -0.01505 0.87380 D18 3.02042 -0.00021 0.00000 -0.01441 -0.01427 3.00615 D19 -1.26573 0.00005 0.00000 -0.00092 -0.00095 -1.26668 D20 3.06879 0.00036 0.00000 0.00135 0.00150 3.07029 D21 -1.08282 0.00023 0.00000 0.00223 0.00227 -1.08055 D22 0.91421 0.00049 0.00000 0.01572 0.01560 0.92981 D23 -1.21541 -0.00012 0.00000 -0.00895 -0.00908 -1.22450 D24 0.91616 -0.00025 0.00000 -0.00807 -0.00831 0.90785 D25 2.91319 0.00001 0.00000 0.00542 0.00502 2.91821 D26 1.31026 0.00004 0.00000 -0.02431 -0.02458 1.28568 D27 -2.95934 -0.00009 0.00000 -0.02556 -0.02582 -2.98516 D28 -0.82514 -0.00017 0.00000 -0.02752 -0.02776 -0.85290 D29 -0.88629 -0.00007 0.00000 -0.02428 -0.02432 -0.91061 D30 1.12731 -0.00021 0.00000 -0.02553 -0.02556 1.10174 D31 -3.02168 -0.00029 0.00000 -0.02749 -0.02750 -3.04918 D32 -2.87577 0.00017 0.00000 -0.02251 -0.02228 -2.89805 D33 -0.86218 0.00004 0.00000 -0.02376 -0.02352 -0.88570 D34 1.27202 -0.00004 0.00000 -0.02572 -0.02546 1.24655 D35 -0.03232 0.00018 0.00000 0.02136 0.02122 -0.01110 D36 -1.82268 0.00006 0.00000 0.02278 0.02276 -1.79992 D37 1.81941 -0.00055 0.00000 -0.02106 -0.02120 1.79821 D38 -1.80560 0.00033 0.00000 0.00106 0.00105 -1.80455 D39 2.68723 0.00021 0.00000 0.00248 0.00259 2.68982 D40 0.04613 -0.00040 0.00000 -0.04137 -0.04137 0.00476 D41 1.73392 0.00029 0.00000 0.04148 0.04133 1.77525 D42 -0.05644 0.00017 0.00000 0.04290 0.04288 -0.01357 D43 -2.69755 -0.00044 0.00000 -0.00095 -0.00108 -2.69863 Item Value Threshold Converged? Maximum Force 0.008389 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.072644 0.001800 NO RMS Displacement 0.019738 0.001200 NO Predicted change in Energy=-3.364097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822252 0.715932 -0.181901 2 1 0 -4.865341 0.721852 0.131151 3 6 0 -3.062351 1.880383 0.036207 4 1 0 -3.553868 2.730242 0.507539 5 6 0 -1.682645 1.884391 -0.065408 6 1 0 -1.117981 2.768226 0.221320 7 6 0 -3.236419 -0.491709 -0.515629 8 1 0 -3.839613 -1.395165 -0.561508 9 6 0 -1.816848 -0.838703 1.234021 10 1 0 -2.648971 -1.085008 1.883797 11 1 0 -1.365465 -1.681758 0.718431 12 6 0 -1.079152 0.314522 1.452561 13 1 0 -0.046780 0.368350 1.118916 14 1 0 -1.331385 0.970642 2.278095 15 1 0 -2.333176 -0.523273 -1.114015 16 1 0 -1.179931 1.243137 -0.780382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.407468 2.145223 0.000000 4 H 2.145880 2.428015 1.089037 0.000000 5 C 2.440653 3.394067 1.383449 2.131949 0.000000 6 H 3.418711 4.270654 2.145486 2.452939 1.087301 7 C 1.383103 2.131770 2.441648 3.395382 2.874503 8 H 2.145026 2.452276 3.419155 4.271241 3.956528 9 C 2.905748 3.597912 3.221718 4.035143 3.020227 10 H 2.981122 3.353925 3.518241 4.155606 3.681103 11 H 3.548988 4.286184 4.004211 4.929434 3.665028 12 C 3.218259 4.030790 2.896732 3.585106 2.265596 13 H 4.008382 4.931447 3.542904 4.272233 2.525284 14 H 3.510111 4.142477 2.974884 3.342229 2.539750 15 H 2.149840 3.084256 2.762656 3.834694 2.705478 16 H 2.760069 3.832085 2.148582 3.083147 1.084028 6 7 8 9 10 6 H 0.000000 7 C 3.957026 0.000000 8 H 5.035269 1.087281 0.000000 9 C 3.811026 2.279663 2.761369 0.000000 10 H 4.467122 2.540540 2.737398 1.084114 0.000000 11 H 4.484499 2.537634 2.800319 1.086426 1.833460 12 C 2.745565 3.029452 3.820949 1.386320 2.146853 13 H 2.777149 3.685815 4.507703 2.145545 3.077124 14 H 2.739923 3.684090 4.466721 2.144643 2.473297 15 H 3.754169 1.083932 1.826147 2.424740 3.066293 16 H 1.825690 2.703502 3.752659 2.966065 3.830952 11 12 13 14 15 11 H 0.000000 12 C 2.146172 0.000000 13 H 2.470275 1.086282 0.000000 14 H 3.077164 1.084261 1.832120 0.000000 15 H 2.374113 2.976875 3.317917 3.839502 0.000000 16 H 3.291789 2.420438 2.378364 3.074326 2.135764 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 1.331455 -0.689108 -0.291540 2 1 0 1.887003 -1.190360 -1.082859 3 6 0 1.315215 0.718262 -0.287747 4 1 0 1.858320 1.237476 -1.076071 5 6 0 0.427935 1.438453 0.491989 6 1 0 0.362328 2.518586 0.386008 7 6 0 0.465859 -1.435795 0.487032 8 1 0 0.425106 -2.516273 0.372638 9 6 0 -1.573472 -0.706867 -0.224768 10 1 0 -1.465544 -1.255510 -1.153556 11 1 0 -2.063148 -1.248409 0.579763 12 6 0 -1.580694 0.679421 -0.230647 13 1 0 -2.087032 1.221693 0.562809 14 1 0 -1.482620 1.217693 -1.166738 15 1 0 0.137099 -1.073346 1.454222 16 1 0 0.110702 1.062252 1.457883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404459 3.4561329 2.2543472 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9514460111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999317 0.002842 0.000867 0.036839 Ang= 4.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880320 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206849 -0.000086926 -0.000260253 2 1 0.000008706 -0.000049140 0.000037321 3 6 0.000267817 -0.000162885 0.000006367 4 1 -0.000051162 -0.000052638 0.000038126 5 6 -0.000139601 0.000020265 -0.000088320 6 1 -0.000059615 0.000052270 0.000005653 7 6 -0.000108312 0.000206041 0.000172832 8 1 -0.000008475 0.000011085 -0.000004659 9 6 0.000132127 0.000312201 -0.000265472 10 1 0.000136857 -0.000013659 0.000086995 11 1 -0.000109519 -0.000019598 0.000221544 12 6 -0.000173672 -0.000528013 0.000225534 13 1 -0.000001658 0.000046396 -0.000025927 14 1 0.000007017 0.000074582 -0.000055408 15 1 -0.000081182 0.000143117 -0.000060165 16 1 -0.000026176 0.000046904 -0.000034166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528013 RMS 0.000146117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392854 RMS 0.000079942 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 21 22 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04924 0.00040 0.00619 0.01275 0.01561 Eigenvalues --- 0.01587 0.01925 0.02339 0.02519 0.03117 Eigenvalues --- 0.03375 0.03752 0.04137 0.04286 0.04721 Eigenvalues --- 0.05058 0.05109 0.05577 0.05882 0.06614 Eigenvalues --- 0.06842 0.08155 0.09129 0.09802 0.10744 Eigenvalues --- 0.11062 0.16528 0.18118 0.36495 0.37668 Eigenvalues --- 0.38644 0.39096 0.39450 0.39492 0.39619 Eigenvalues --- 0.39680 0.39745 0.39789 0.40024 0.41362 Eigenvalues --- 0.42365 0.57709 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 0.62768 0.59730 -0.18563 0.16589 -0.15023 D16 R14 D37 D10 D7 1 -0.14159 -0.13408 -0.10991 0.10815 0.10272 RFO step: Lambda0=6.263383933D-07 Lambda=-4.28041238D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03105681 RMS(Int)= 0.00050815 Iteration 2 RMS(Cart)= 0.00062308 RMS(Int)= 0.00017503 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 -0.00020 -0.00020 2.05784 R2 2.65973 -0.00016 0.00000 0.00004 0.00012 2.65984 R3 2.61369 -0.00039 0.00000 -0.00061 -0.00060 2.61309 R4 2.05798 0.00000 0.00000 0.00024 0.00024 2.05822 R5 2.61434 -0.00025 0.00000 -0.00312 -0.00306 2.61128 R6 2.05470 0.00001 0.00000 -0.00003 -0.00003 2.05467 R7 4.28136 0.00012 0.00000 0.05787 0.05785 4.33920 R8 2.04852 -0.00002 0.00000 -0.00031 -0.00031 2.04820 R9 2.05466 0.00000 0.00000 0.00030 0.00030 2.05496 R10 4.30794 0.00008 0.00000 -0.06762 -0.06764 4.24029 R11 2.04833 -0.00004 0.00000 0.00047 0.00047 2.04880 R12 2.04868 -0.00005 0.00000 0.00043 0.00043 2.04911 R13 2.05305 -0.00014 0.00000 -0.00012 -0.00012 2.05293 R14 2.61976 -0.00034 0.00000 -0.00855 -0.00863 2.61114 R15 2.05278 0.00001 0.00000 0.00006 0.00006 2.05284 R16 2.04896 0.00000 0.00000 -0.00042 -0.00042 2.04853 A1 2.05790 0.00002 0.00000 0.00076 0.00066 2.05856 A2 2.07121 -0.00007 0.00000 -0.00057 -0.00062 2.07059 A3 2.13068 0.00004 0.00000 -0.00283 -0.00278 2.12790 A4 2.05898 -0.00010 0.00000 -0.00191 -0.00203 2.05696 A5 2.12876 0.00006 0.00000 0.00414 0.00425 2.13301 A6 2.07104 0.00004 0.00000 0.00019 0.00010 2.07114 A7 2.09544 0.00000 0.00000 -0.00090 -0.00092 2.09452 A8 1.78691 -0.00010 0.00000 -0.00615 -0.00647 1.78043 A9 2.10508 -0.00002 0.00000 0.00341 0.00336 2.10844 A10 1.82165 0.00005 0.00000 0.01042 0.01069 1.83234 A11 1.99758 0.00001 0.00000 0.00304 0.00307 2.00065 A12 1.47915 0.00010 0.00000 -0.01693 -0.01693 1.46223 A13 2.09522 0.00000 0.00000 0.00032 0.00028 2.09551 A14 1.78388 -0.00002 0.00000 0.00479 0.00459 1.78846 A15 2.10783 -0.00006 0.00000 -0.00472 -0.00483 2.10300 A16 1.82489 0.00000 0.00000 -0.00550 -0.00526 1.81963 A17 1.99852 0.00003 0.00000 -0.00380 -0.00383 1.99469 A18 1.47099 0.00010 0.00000 0.01990 0.01986 1.49085 A19 1.58742 0.00007 0.00000 0.02636 0.02675 1.61417 A20 1.58339 0.00006 0.00000 -0.00615 -0.00586 1.57753 A21 1.90258 -0.00003 0.00000 0.00877 0.00807 1.91065 A22 2.01202 -0.00004 0.00000 -0.00571 -0.00584 2.00618 A23 2.09780 -0.00005 0.00000 -0.00959 -0.00980 2.08800 A24 2.09352 0.00005 0.00000 0.00282 0.00276 2.09628 A25 1.90609 0.00002 0.00000 -0.00507 -0.00577 1.90032 A26 1.58382 -0.00005 0.00000 0.00428 0.00465 1.58848 A27 1.59966 -0.00004 0.00000 -0.02651 -0.02624 1.57342 A28 2.09269 0.00004 0.00000 0.00733 0.00724 2.09993 A29 2.09396 0.00001 0.00000 0.00559 0.00546 2.09942 A30 2.00971 -0.00002 0.00000 -0.00131 -0.00145 2.00826 D1 0.00042 -0.00002 0.00000 -0.00613 -0.00614 -0.00571 D2 2.90319 -0.00001 0.00000 0.00550 0.00533 2.90852 D3 -2.90724 0.00004 0.00000 0.00692 0.00704 -2.90020 D4 -0.00447 0.00005 0.00000 0.01855 0.01851 0.01404 D5 0.10929 0.00003 0.00000 0.01998 0.01992 0.12922 D6 -1.89745 0.00006 0.00000 0.02322 0.02303 -1.87442 D7 2.80475 -0.00003 0.00000 -0.00217 -0.00212 2.80264 D8 3.01524 -0.00001 0.00000 0.00700 0.00682 3.02206 D9 1.00849 0.00001 0.00000 0.01024 0.00993 1.01842 D10 -0.57248 -0.00008 0.00000 -0.01515 -0.01522 -0.58770 D11 -3.01719 -0.00002 0.00000 0.00570 0.00590 -3.01129 D12 -1.01219 -0.00004 0.00000 0.01384 0.01413 -0.99805 D13 0.57964 0.00001 0.00000 -0.00909 -0.00902 0.57062 D14 -0.11602 -0.00003 0.00000 0.01713 0.01719 -0.09883 D15 1.88899 -0.00004 0.00000 0.02527 0.02542 1.91441 D16 -2.80237 0.00001 0.00000 0.00234 0.00226 -2.80011 D17 0.87380 -0.00002 0.00000 -0.05815 -0.05788 0.81591 D18 3.00615 0.00001 0.00000 -0.04958 -0.04946 2.95669 D19 -1.26668 -0.00002 0.00000 -0.05148 -0.05143 -1.31811 D20 3.07029 -0.00005 0.00000 -0.05733 -0.05716 3.01313 D21 -1.08055 -0.00003 0.00000 -0.04877 -0.04873 -1.12928 D22 0.92981 -0.00005 0.00000 -0.05066 -0.05070 0.87911 D23 -1.22450 -0.00001 0.00000 -0.05811 -0.05802 -1.28252 D24 0.90785 0.00001 0.00000 -0.04955 -0.04959 0.85826 D25 2.91821 -0.00002 0.00000 -0.05144 -0.05157 2.86665 D26 1.28568 -0.00002 0.00000 -0.05267 -0.05263 1.23305 D27 -2.98516 -0.00006 0.00000 -0.05796 -0.05803 -3.04319 D28 -0.85290 0.00002 0.00000 -0.05543 -0.05563 -0.90853 D29 -0.91061 0.00000 0.00000 -0.05281 -0.05273 -0.96334 D30 1.10174 -0.00004 0.00000 -0.05810 -0.05813 1.04361 D31 -3.04918 0.00003 0.00000 -0.05557 -0.05573 -3.10491 D32 -2.89805 -0.00006 0.00000 -0.05363 -0.05348 -2.95154 D33 -0.88570 -0.00010 0.00000 -0.05892 -0.05888 -0.94459 D34 1.24655 -0.00003 0.00000 -0.05638 -0.05648 1.19007 D35 -0.01110 -0.00002 0.00000 0.06061 0.06065 0.04955 D36 -1.79992 0.00000 0.00000 0.05507 0.05520 -1.74472 D37 1.79821 -0.00005 0.00000 0.02662 0.02652 1.82472 D38 -1.80455 -0.00007 0.00000 0.02627 0.02645 -1.77810 D39 2.68982 -0.00004 0.00000 0.02074 0.02099 2.71081 D40 0.00476 -0.00010 0.00000 -0.00772 -0.00769 -0.00293 D41 1.77525 0.00006 0.00000 0.06011 0.06003 1.83528 D42 -0.01357 0.00008 0.00000 0.05457 0.05458 0.04101 D43 -2.69863 0.00003 0.00000 0.02612 0.02589 -2.67273 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.110795 0.001800 NO RMS Displacement 0.031070 0.001200 NO Predicted change in Energy=-2.248176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815329 0.708369 -0.185557 2 1 0 -4.858827 0.700144 0.125702 3 6 0 -3.069028 1.880321 0.039611 4 1 0 -3.574380 2.723064 0.509376 5 6 0 -1.691396 1.907710 -0.064483 6 1 0 -1.141109 2.796727 0.233888 7 6 0 -3.210879 -0.492426 -0.509334 8 1 0 -3.803498 -1.402326 -0.567706 9 6 0 -1.844763 -0.833822 1.237698 10 1 0 -2.673563 -1.039291 1.906033 11 1 0 -1.424095 -1.707261 0.747464 12 6 0 -1.066239 0.289654 1.440056 13 1 0 -0.042829 0.320269 1.077048 14 1 0 -1.282976 0.964527 2.260242 15 1 0 -2.307215 -0.509618 -1.108117 16 1 0 -1.176052 1.276019 -0.778725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088961 0.000000 3 C 1.407529 2.145603 0.000000 4 H 2.144757 2.426771 1.089163 0.000000 5 C 2.442165 3.395145 1.381830 2.130668 0.000000 6 H 3.418863 4.269519 2.143458 2.449924 1.087286 7 C 1.382787 2.131015 2.439547 3.392533 2.875304 8 H 2.145044 2.452532 3.418195 4.269830 3.958605 9 C 2.878739 3.560080 3.209487 4.021625 3.038946 10 H 2.955113 3.312188 3.487701 4.113082 3.678642 11 H 3.524741 4.240232 4.009689 4.930334 3.714664 12 C 3.221093 4.034818 2.915927 3.616411 2.296207 13 H 3.997068 4.923739 3.559202 4.309006 2.557506 14 H 3.529924 4.172874 2.993303 3.377650 2.541800 15 H 2.146862 3.081648 2.758522 3.830434 2.704049 16 H 2.764029 3.835681 2.149002 3.083038 1.083861 6 7 8 9 10 6 H 0.000000 7 C 3.956621 0.000000 8 H 5.036160 1.087439 0.000000 9 C 3.831925 2.243867 2.723843 0.000000 10 H 4.456402 2.534120 2.743707 1.084343 0.000000 11 H 4.541999 2.499592 2.735729 1.086364 1.830201 12 C 2.783139 3.001874 3.792953 1.381755 2.136989 13 H 2.837249 3.635054 4.451424 2.145857 3.075123 14 H 2.735543 3.675605 4.466802 2.143656 2.464647 15 H 3.754024 1.084179 1.824235 2.412844 3.082185 16 H 1.827337 2.709334 3.757863 2.994088 3.848523 11 12 13 14 15 11 H 0.000000 12 C 2.143691 0.000000 13 H 2.475358 1.086315 0.000000 14 H 3.073575 1.084037 1.831115 0.000000 15 H 2.378536 2.944832 3.254397 3.816806 0.000000 16 H 3.360170 2.430630 2.375194 3.056760 2.139282 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 1.287447 -0.760535 -0.281082 2 1 0 1.809660 -1.304513 -1.066713 3 6 0 1.353691 0.645354 -0.296178 4 1 0 1.928950 1.119209 -1.090417 5 6 0 0.520530 1.430384 0.477789 6 1 0 0.517475 2.510145 0.350125 7 6 0 0.370897 -1.440943 0.499355 8 1 0 0.269975 -2.519624 0.405627 9 6 0 -1.588331 -0.636175 -0.241398 10 1 0 -1.496876 -1.154862 -1.189238 11 1 0 -2.115467 -1.186332 0.532967 12 6 0 -1.559341 0.744980 -0.212804 13 1 0 -2.029861 1.286557 0.602907 14 1 0 -1.443140 1.308524 -1.131526 15 1 0 0.069146 -1.046906 1.463267 16 1 0 0.180787 1.089413 1.448907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3453321 3.4644775 2.2584010 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1314850728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.002665 0.000107 0.025741 Ang= 2.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543809555 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315275 0.000754705 0.000492811 2 1 -0.000084361 0.000146376 -0.000074731 3 6 -0.000607321 0.000099572 -0.000385900 4 1 0.000095605 -0.000080870 0.000213983 5 6 0.000160203 -0.000118356 -0.000132174 6 1 0.000136648 -0.000126019 -0.000039365 7 6 0.000251259 -0.000654985 -0.000859791 8 1 -0.000138315 0.000083210 0.000162242 9 6 -0.001543338 -0.003312467 0.000229427 10 1 -0.000283784 -0.000251578 -0.000155250 11 1 0.000208941 0.000143463 -0.000113954 12 6 0.002292228 0.003743871 0.000654586 13 1 -0.000020993 -0.000233963 -0.000076634 14 1 -0.000134087 -0.000131657 0.000082314 15 1 -0.000003132 0.000009169 -0.000066107 16 1 -0.000014277 -0.000070471 0.000068543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743871 RMS 0.000870597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687763 RMS 0.000434005 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 19 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04936 0.00155 0.00702 0.01157 0.01531 Eigenvalues --- 0.01602 0.01903 0.02338 0.02512 0.03178 Eigenvalues --- 0.03374 0.03803 0.04138 0.04391 0.04728 Eigenvalues --- 0.05074 0.05100 0.05559 0.05887 0.06615 Eigenvalues --- 0.06841 0.08126 0.09114 0.09863 0.10755 Eigenvalues --- 0.11076 0.16619 0.18153 0.36570 0.37768 Eigenvalues --- 0.38677 0.39161 0.39467 0.39491 0.39619 Eigenvalues --- 0.39679 0.39743 0.39790 0.40075 0.41502 Eigenvalues --- 0.42620 0.57858 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 0.63526 0.59061 -0.18664 0.16510 -0.14707 D16 R14 D37 D10 D7 1 -0.13827 -0.13415 -0.11110 0.10920 0.10221 RFO step: Lambda0=8.618201385D-07 Lambda=-1.50954773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02248872 RMS(Int)= 0.00026686 Iteration 2 RMS(Cart)= 0.00032433 RMS(Int)= 0.00009074 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 0.00006 0.00000 0.00020 0.00020 2.05804 R2 2.65984 -0.00005 0.00000 -0.00060 -0.00056 2.65929 R3 2.61309 0.00100 0.00000 0.00075 0.00076 2.61385 R4 2.05822 -0.00001 0.00000 -0.00017 -0.00017 2.05805 R5 2.61128 0.00050 0.00000 0.00218 0.00221 2.61349 R6 2.05467 -0.00004 0.00000 0.00001 0.00001 2.05468 R7 4.33920 -0.00002 0.00000 -0.04160 -0.04161 4.29759 R8 2.04820 -0.00001 0.00000 0.00019 0.00019 2.04839 R9 2.05496 0.00000 0.00000 -0.00025 -0.00025 2.05471 R10 4.24029 0.00059 0.00000 0.04924 0.04923 4.28952 R11 2.04880 0.00003 0.00000 -0.00036 -0.00036 2.04845 R12 2.04911 0.00017 0.00000 -0.00023 -0.00023 2.04888 R13 2.05293 0.00002 0.00000 -0.00008 -0.00008 2.05285 R14 2.61114 0.00369 0.00000 0.00920 0.00916 2.62030 R15 2.05284 0.00000 0.00000 -0.00014 -0.00014 2.05270 R16 2.04853 0.00001 0.00000 0.00021 0.00021 2.04875 A1 2.05856 -0.00006 0.00000 -0.00040 -0.00046 2.05810 A2 2.07059 0.00017 0.00000 0.00060 0.00057 2.07116 A3 2.12790 -0.00007 0.00000 0.00157 0.00161 2.12952 A4 2.05696 0.00002 0.00000 0.00106 0.00100 2.05796 A5 2.13301 0.00013 0.00000 -0.00324 -0.00319 2.12982 A6 2.07114 -0.00015 0.00000 0.00014 0.00009 2.07123 A7 2.09452 0.00002 0.00000 0.00021 0.00020 2.09471 A8 1.78043 0.00037 0.00000 0.00412 0.00393 1.78436 A9 2.10844 0.00001 0.00000 -0.00226 -0.00230 2.10614 A10 1.83234 -0.00036 0.00000 -0.00845 -0.00831 1.82403 A11 2.00065 -0.00003 0.00000 -0.00207 -0.00206 1.99859 A12 1.46223 -0.00003 0.00000 0.01426 0.01427 1.47649 A13 2.09551 0.00000 0.00000 -0.00068 -0.00070 2.09481 A14 1.78846 0.00015 0.00000 -0.00402 -0.00411 1.78435 A15 2.10300 -0.00011 0.00000 0.00206 0.00202 2.10502 A16 1.81963 -0.00017 0.00000 0.00340 0.00352 1.82316 A17 1.99469 0.00007 0.00000 0.00395 0.00394 1.99864 A18 1.49085 0.00009 0.00000 -0.01110 -0.01114 1.47971 A19 1.61417 -0.00003 0.00000 -0.01862 -0.01841 1.59576 A20 1.57753 0.00022 0.00000 0.00645 0.00659 1.58413 A21 1.91065 -0.00038 0.00000 -0.00571 -0.00607 1.90458 A22 2.00618 -0.00004 0.00000 0.00381 0.00378 2.00995 A23 2.08800 0.00022 0.00000 0.00756 0.00747 2.09548 A24 2.09628 -0.00010 0.00000 -0.00312 -0.00315 2.09313 A25 1.90032 -0.00036 0.00000 0.00397 0.00360 1.90392 A26 1.58848 0.00023 0.00000 -0.00248 -0.00228 1.58619 A27 1.57342 0.00020 0.00000 0.01831 0.01845 1.59187 A28 2.09993 -0.00015 0.00000 -0.00635 -0.00640 2.09353 A29 2.09942 0.00001 0.00000 -0.00367 -0.00374 2.09568 A30 2.00826 0.00013 0.00000 0.00227 0.00219 2.01045 D1 -0.00571 0.00010 0.00000 0.00565 0.00563 -0.00008 D2 2.90852 0.00008 0.00000 -0.00463 -0.00472 2.90380 D3 -2.90020 -0.00010 0.00000 -0.00262 -0.00257 -2.90277 D4 0.01404 -0.00012 0.00000 -0.01290 -0.01293 0.00110 D5 0.12922 -0.00003 0.00000 -0.01288 -0.01290 0.11631 D6 -1.87442 0.00008 0.00000 -0.01385 -0.01396 -1.88838 D7 2.80264 -0.00009 0.00000 0.00120 0.00122 2.80386 D8 3.02206 0.00014 0.00000 -0.00468 -0.00478 3.01728 D9 1.01842 0.00025 0.00000 -0.00566 -0.00583 1.01259 D10 -0.58770 0.00007 0.00000 0.00939 0.00935 -0.57836 D11 -3.01129 -0.00008 0.00000 -0.00484 -0.00473 -3.01602 D12 -0.99805 -0.00026 0.00000 -0.01235 -0.01221 -1.01026 D13 0.57062 -0.00007 0.00000 0.00649 0.00653 0.57714 D14 -0.09883 -0.00009 0.00000 -0.01508 -0.01505 -0.11388 D15 1.91441 -0.00026 0.00000 -0.02260 -0.02253 1.89188 D16 -2.80011 -0.00007 0.00000 -0.00375 -0.00380 -2.80390 D17 0.81591 0.00009 0.00000 0.04267 0.04280 0.85871 D18 2.95669 -0.00006 0.00000 0.03571 0.03577 2.99246 D19 -1.31811 0.00007 0.00000 0.03833 0.03836 -1.27975 D20 3.01313 0.00012 0.00000 0.04104 0.04113 3.05426 D21 -1.12928 -0.00003 0.00000 0.03408 0.03410 -1.09518 D22 0.87911 0.00011 0.00000 0.03670 0.03668 0.91579 D23 -1.28252 0.00008 0.00000 0.04239 0.04242 -1.24009 D24 0.85826 -0.00007 0.00000 0.03542 0.03539 0.89366 D25 2.86665 0.00007 0.00000 0.03805 0.03798 2.90462 D26 1.23305 0.00019 0.00000 0.03746 0.03749 1.27054 D27 -3.04319 0.00017 0.00000 0.04109 0.04106 -3.00214 D28 -0.90853 0.00006 0.00000 0.03911 0.03900 -0.86953 D29 -0.96334 0.00020 0.00000 0.03858 0.03863 -0.92471 D30 1.04361 0.00017 0.00000 0.04221 0.04219 1.08580 D31 -3.10491 0.00007 0.00000 0.04022 0.04013 -3.06478 D32 -2.95154 0.00011 0.00000 0.03711 0.03718 -2.91436 D33 -0.94459 0.00008 0.00000 0.04074 0.04074 -0.90384 D34 1.19007 -0.00002 0.00000 0.03875 0.03869 1.22876 D35 0.04955 -0.00006 0.00000 -0.04369 -0.04366 0.00589 D36 -1.74472 -0.00003 0.00000 -0.04020 -0.04013 -1.78485 D37 1.82472 -0.00004 0.00000 -0.01988 -0.01993 1.80479 D38 -1.77810 0.00012 0.00000 -0.02023 -0.02014 -1.79825 D39 2.71081 0.00015 0.00000 -0.01674 -0.01661 2.69420 D40 -0.00293 0.00014 0.00000 0.00358 0.00359 0.00065 D41 1.83528 -0.00009 0.00000 -0.04095 -0.04099 1.79429 D42 0.04101 -0.00006 0.00000 -0.03746 -0.03746 0.00355 D43 -2.67273 -0.00007 0.00000 -0.01714 -0.01726 -2.68999 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.081515 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-7.829801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820121 0.713801 -0.183005 2 1 0 -4.862852 0.715236 0.131283 3 6 0 -3.063919 1.879969 0.037262 4 1 0 -3.558745 2.726536 0.511131 5 6 0 -1.684847 1.890399 -0.066369 6 1 0 -1.124268 2.775803 0.223472 7 6 0 -3.228795 -0.491732 -0.515029 8 1 0 -3.829276 -1.396829 -0.564638 9 6 0 -1.825775 -0.837632 1.235516 10 1 0 -2.657167 -1.072940 1.890460 11 1 0 -1.380959 -1.689742 0.729409 12 6 0 -1.075571 0.308644 1.449798 13 1 0 -0.045369 0.354224 1.108445 14 1 0 -1.318704 0.971087 2.272863 15 1 0 -2.326549 -0.517121 -1.115317 16 1 0 -1.179260 1.252356 -0.782087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 C 1.407234 2.145134 0.000000 4 H 2.145050 2.426995 1.089073 0.000000 5 C 2.440775 3.394082 1.383000 2.131696 0.000000 6 H 3.418289 4.269829 2.144630 2.451908 1.087289 7 C 1.383191 2.131814 2.440733 3.393982 2.873955 8 H 2.144874 2.452224 3.418400 4.269965 3.956351 9 C 2.897682 3.585326 3.217790 4.028798 3.026040 10 H 2.973913 3.340258 3.509909 4.141425 3.681842 11 H 3.543872 4.273787 4.006777 4.928885 3.680084 12 C 3.219123 4.030793 2.901353 3.590745 2.274187 13 H 4.005732 4.928825 3.547813 4.281175 2.535332 14 H 3.514907 4.148832 2.978213 3.347101 2.539922 15 H 2.148286 3.083106 2.760108 3.832094 2.703373 16 H 2.760995 3.832961 2.148761 3.083435 1.083960 6 7 8 9 10 6 H 0.000000 7 C 3.956160 0.000000 8 H 5.034783 1.087308 0.000000 9 C 3.817494 2.269916 2.750867 0.000000 10 H 4.465585 2.539870 2.739753 1.084220 0.000000 11 H 4.501439 2.529496 2.784710 1.086323 1.832264 12 C 2.755562 3.022833 3.814378 1.386604 2.145787 13 H 2.794861 3.672262 4.492587 2.146279 3.077309 14 H 2.737665 3.682476 4.467819 2.145850 2.473006 15 H 3.752491 1.083991 1.826286 2.424854 3.074563 16 H 1.826216 2.704396 3.753405 2.976030 3.838453 11 12 13 14 15 11 H 0.000000 12 C 2.146106 0.000000 13 H 2.470884 1.086240 0.000000 14 H 3.076709 1.084150 1.832423 0.000000 15 H 2.381637 2.970967 3.302747 3.835398 0.000000 16 H 3.313796 2.425419 2.380433 3.071039 2.135033 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 1.319727 -0.708250 -0.289455 2 1 0 1.864617 -1.221170 -1.080703 3 6 0 1.325105 0.698973 -0.291033 4 1 0 1.873998 1.205804 -1.083445 5 6 0 0.453129 1.436676 0.488802 6 1 0 0.404295 2.517080 0.376824 7 6 0 0.440994 -1.437252 0.491314 8 1 0 0.384546 -2.517661 0.382822 9 6 0 -1.577268 -0.689046 -0.229328 10 1 0 -1.474604 -1.229737 -1.163485 11 1 0 -2.079095 -1.232569 0.566190 12 6 0 -1.575508 0.697552 -0.225519 13 1 0 -2.072976 1.238293 0.574507 14 1 0 -1.472094 1.243259 -1.156588 15 1 0 0.122746 -1.065111 1.458406 16 1 0 0.131494 1.069903 1.456788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3398906 3.4585639 2.2559645 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9816691344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.001917 -0.000302 -0.018929 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543884653 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009523 0.000039476 0.000035276 2 1 -0.000011729 0.000007245 -0.000024347 3 6 -0.000073501 -0.000084996 -0.000022307 4 1 0.000010299 0.000014483 -0.000012310 5 6 0.000053037 0.000005458 0.000075886 6 1 0.000034255 -0.000016273 -0.000003978 7 6 -0.000031999 0.000056832 0.000045273 8 1 0.000026782 -0.000008060 0.000001645 9 6 0.000289288 0.000308624 -0.000044907 10 1 0.000029373 0.000019325 0.000002793 11 1 -0.000034980 0.000002278 0.000010175 12 6 -0.000337010 -0.000293137 -0.000071244 13 1 0.000021968 0.000034401 -0.000000107 14 1 0.000009112 -0.000015510 0.000014724 15 1 0.000008332 -0.000066942 0.000000524 16 1 -0.000002749 -0.000003202 -0.000007096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337010 RMS 0.000094577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394781 RMS 0.000047281 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 21 22 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04899 0.00111 0.00735 0.01194 0.01531 Eigenvalues --- 0.01626 0.01891 0.02376 0.02570 0.03194 Eigenvalues --- 0.03347 0.03792 0.04016 0.04363 0.04726 Eigenvalues --- 0.05067 0.05185 0.05554 0.05858 0.06534 Eigenvalues --- 0.06783 0.08067 0.08880 0.09745 0.10687 Eigenvalues --- 0.11073 0.16343 0.18104 0.36598 0.37876 Eigenvalues --- 0.38694 0.39165 0.39479 0.39491 0.39617 Eigenvalues --- 0.39662 0.39735 0.39790 0.40098 0.41426 Eigenvalues --- 0.42555 0.57677 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 -0.63222 -0.58954 0.19217 -0.16390 0.14922 R14 D16 D10 D37 D7 1 0.13687 0.13617 -0.11043 0.10879 -0.10407 RFO step: Lambda0=2.916338348D-09 Lambda=-3.67385372D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519504 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R2 2.65929 -0.00006 0.00000 0.00004 0.00004 2.65933 R3 2.61385 0.00000 0.00000 -0.00026 -0.00026 2.61359 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61349 0.00004 0.00000 0.00028 0.00028 2.61377 R6 2.05468 0.00000 0.00000 0.00002 0.00002 2.05470 R7 4.29759 -0.00006 0.00000 -0.00589 -0.00589 4.29170 R8 2.04839 0.00001 0.00000 0.00008 0.00008 2.04847 R9 2.05471 -0.00001 0.00000 0.00000 0.00000 2.05471 R10 4.28952 -0.00003 0.00000 0.00484 0.00484 4.29436 R11 2.04845 0.00001 0.00000 0.00001 0.00001 2.04845 R12 2.04888 -0.00003 0.00000 -0.00015 -0.00015 2.04872 R13 2.05285 -0.00002 0.00000 0.00000 0.00000 2.05286 R14 2.62030 -0.00039 0.00000 -0.00223 -0.00223 2.61807 R15 2.05270 0.00002 0.00000 0.00014 0.00014 2.05283 R16 2.04875 0.00000 0.00000 0.00012 0.00012 2.04887 A1 2.05810 0.00001 0.00000 0.00000 0.00000 2.05810 A2 2.07116 0.00002 0.00000 -0.00002 -0.00002 2.07113 A3 2.12952 -0.00003 0.00000 0.00027 0.00027 2.12978 A4 2.05796 0.00001 0.00000 0.00039 0.00038 2.05834 A5 2.12982 0.00000 0.00000 -0.00039 -0.00039 2.12943 A6 2.07123 -0.00002 0.00000 0.00001 0.00001 2.07124 A7 2.09471 0.00002 0.00000 0.00095 0.00095 2.09566 A8 1.78436 0.00000 0.00000 0.00003 0.00002 1.78438 A9 2.10614 0.00000 0.00000 -0.00104 -0.00104 2.10511 A10 1.82403 0.00001 0.00000 -0.00020 -0.00020 1.82383 A11 1.99859 -0.00001 0.00000 -0.00043 -0.00043 1.99816 A12 1.47649 -0.00002 0.00000 0.00118 0.00118 1.47767 A13 2.09481 0.00000 0.00000 0.00030 0.00030 2.09511 A14 1.78435 0.00001 0.00000 0.00102 0.00101 1.78536 A15 2.10502 0.00003 0.00000 0.00158 0.00158 2.10660 A16 1.82316 0.00001 0.00000 0.00012 0.00013 1.82328 A17 1.99864 -0.00003 0.00000 -0.00108 -0.00108 1.99755 A18 1.47971 -0.00004 0.00000 -0.00319 -0.00319 1.47652 A19 1.59576 -0.00001 0.00000 -0.00379 -0.00378 1.59198 A20 1.58413 -0.00003 0.00000 0.00129 0.00130 1.58542 A21 1.90458 0.00004 0.00000 -0.00021 -0.00023 1.90435 A22 2.00995 0.00000 0.00000 0.00042 0.00042 2.01037 A23 2.09548 -0.00003 0.00000 -0.00043 -0.00043 2.09504 A24 2.09313 0.00003 0.00000 0.00119 0.00119 2.09432 A25 1.90392 0.00004 0.00000 0.00084 0.00081 1.90474 A26 1.58619 -0.00004 0.00000 -0.00258 -0.00257 1.58363 A27 1.59187 0.00001 0.00000 0.00299 0.00300 1.59487 A28 2.09353 0.00001 0.00000 0.00120 0.00120 2.09473 A29 2.09568 -0.00001 0.00000 -0.00069 -0.00069 2.09499 A30 2.01045 -0.00001 0.00000 -0.00115 -0.00115 2.00930 D1 -0.00008 0.00000 0.00000 -0.00062 -0.00062 -0.00070 D2 2.90380 -0.00001 0.00000 -0.00058 -0.00058 2.90322 D3 -2.90277 0.00001 0.00000 -0.00180 -0.00179 -2.90456 D4 0.00110 0.00000 0.00000 -0.00176 -0.00175 -0.00065 D5 0.11631 -0.00002 0.00000 -0.00274 -0.00274 0.11357 D6 -1.88838 -0.00004 0.00000 -0.00379 -0.00380 -1.89218 D7 2.80386 0.00000 0.00000 -0.00099 -0.00099 2.80287 D8 3.01728 -0.00003 0.00000 -0.00155 -0.00155 3.01573 D9 1.01259 -0.00005 0.00000 -0.00260 -0.00261 1.00998 D10 -0.57836 -0.00001 0.00000 0.00020 0.00020 -0.57816 D11 -3.01602 0.00003 0.00000 -0.00126 -0.00126 -3.01728 D12 -1.01026 0.00004 0.00000 -0.00102 -0.00101 -1.01127 D13 0.57714 0.00002 0.00000 0.00016 0.00016 0.57730 D14 -0.11388 0.00001 0.00000 -0.00117 -0.00117 -0.11506 D15 1.89188 0.00003 0.00000 -0.00093 -0.00092 1.89095 D16 -2.80390 0.00000 0.00000 0.00025 0.00025 -2.80366 D17 0.85871 0.00000 0.00000 0.00956 0.00956 0.86827 D18 2.99246 0.00000 0.00000 0.00998 0.00998 3.00244 D19 -1.27975 0.00000 0.00000 0.00883 0.00883 -1.27093 D20 3.05426 0.00002 0.00000 0.01055 0.01055 3.06481 D21 -1.09518 0.00002 0.00000 0.01097 0.01097 -1.08421 D22 0.91579 0.00001 0.00000 0.00982 0.00982 0.92561 D23 -1.24009 0.00001 0.00000 0.01039 0.01039 -1.22970 D24 0.89366 0.00001 0.00000 0.01081 0.01081 0.90446 D25 2.90462 0.00000 0.00000 0.00966 0.00966 2.91428 D26 1.27054 -0.00001 0.00000 0.00828 0.00828 1.27881 D27 -3.00214 -0.00001 0.00000 0.00864 0.00864 -2.99350 D28 -0.86953 0.00002 0.00000 0.01042 0.01041 -0.85912 D29 -0.92471 -0.00002 0.00000 0.00739 0.00740 -0.91731 D30 1.08580 -0.00002 0.00000 0.00776 0.00776 1.09356 D31 -3.06478 0.00001 0.00000 0.00953 0.00953 -3.05525 D32 -2.91436 0.00002 0.00000 0.00928 0.00928 -2.90507 D33 -0.90384 0.00001 0.00000 0.00964 0.00964 -0.89420 D34 1.22876 0.00004 0.00000 0.01142 0.01142 1.24018 D35 0.00589 -0.00003 0.00000 -0.01093 -0.01093 -0.00504 D36 -1.78485 0.00000 0.00000 -0.00884 -0.00884 -1.79369 D37 1.80479 0.00001 0.00000 -0.00694 -0.00695 1.79784 D38 -1.79825 -0.00003 0.00000 -0.00582 -0.00581 -1.80406 D39 2.69420 -0.00001 0.00000 -0.00373 -0.00373 2.69047 D40 0.00065 0.00001 0.00000 -0.00183 -0.00183 -0.00118 D41 1.79429 -0.00002 0.00000 -0.00888 -0.00888 1.78541 D42 0.00355 0.00001 0.00000 -0.00679 -0.00679 -0.00325 D43 -2.68999 0.00002 0.00000 -0.00490 -0.00490 -2.69489 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.018578 0.001800 NO RMS Displacement 0.005196 0.001200 NO Predicted change in Energy=-1.835761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820847 0.715272 -0.182034 2 1 0 -4.863530 0.718815 0.132427 3 6 0 -3.062627 1.880421 0.036824 4 1 0 -3.555748 2.728768 0.509281 5 6 0 -1.683364 1.887725 -0.066523 6 1 0 -1.120140 2.772279 0.220815 7 6 0 -3.232109 -0.491345 -0.514141 8 1 0 -3.833706 -1.395832 -0.561254 9 6 0 -1.821120 -0.838401 1.233090 10 1 0 -2.652158 -1.079810 1.886125 11 1 0 -1.372519 -1.686196 0.723087 12 6 0 -1.078517 0.310601 1.451566 13 1 0 -0.046757 0.362932 1.115701 14 1 0 -1.328535 0.969911 2.275169 15 1 0 -2.330522 -0.520322 -1.115260 16 1 0 -1.179978 1.247242 -0.781677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.407256 2.145162 0.000000 4 H 2.145311 2.427390 1.089071 0.000000 5 C 2.440660 3.394022 1.383149 2.131836 0.000000 6 H 3.418682 4.270538 2.145349 2.453017 1.087300 7 C 1.383051 2.131682 2.440811 3.394298 2.873838 8 H 2.144932 2.452236 3.418492 4.270319 3.956068 9 C 2.900929 3.590632 3.219377 4.032062 3.023199 10 H 2.977488 3.346741 3.514451 4.149390 3.682073 11 H 3.546914 4.280200 4.006018 4.929919 3.673284 12 C 3.217574 4.029031 2.898711 3.587771 2.271069 13 H 4.006496 4.928973 3.544322 4.275270 2.530045 14 H 3.509175 4.141326 2.974272 3.342516 2.540041 15 H 2.149110 3.083555 2.761674 3.833653 2.705060 16 H 2.759847 3.831889 2.148308 3.083144 1.084002 6 7 8 9 10 6 H 0.000000 7 C 3.956238 0.000000 8 H 5.034702 1.087306 0.000000 9 C 3.814851 2.272478 2.753345 0.000000 10 H 4.467542 2.538486 2.735981 1.084138 0.000000 11 H 4.493770 2.533077 2.791287 1.086325 1.832439 12 C 2.752515 3.024084 3.815026 1.385423 2.144395 13 H 2.785305 3.678674 4.499601 2.146006 3.076226 14 H 2.740863 3.679553 4.462949 2.144425 2.470767 15 H 3.753844 1.083995 1.825651 2.423926 3.069982 16 H 1.826009 2.702870 3.751893 2.969892 3.834013 11 12 13 14 15 11 H 0.000000 12 C 2.145767 0.000000 13 H 2.471986 1.086311 0.000000 14 H 3.076653 1.084214 1.831869 0.000000 15 H 2.378351 2.974315 3.312537 3.836637 0.000000 16 H 3.302491 2.423833 2.380385 3.072994 2.135255 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 1.322951 -0.703016 -0.290448 2 1 0 1.870852 -1.212170 -1.082061 3 6 0 1.322558 0.704239 -0.289300 4 1 0 1.870654 1.215219 -1.079595 5 6 0 0.445909 1.436470 0.490716 6 1 0 0.392634 2.517067 0.382575 7 6 0 0.447471 -1.437366 0.488716 8 1 0 0.394400 -2.517632 0.377157 9 6 0 -1.577235 -0.692735 -0.225601 10 1 0 -1.474949 -1.238021 -1.157028 11 1 0 -2.075912 -1.233078 0.574056 12 6 0 -1.575508 0.692682 -0.229287 13 1 0 -2.075296 1.238893 0.565659 14 1 0 -1.470761 1.232734 -1.163574 15 1 0 0.126547 -1.069954 1.456735 16 1 0 0.124950 1.065299 1.457296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3416277 3.4587650 2.2560820 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0038997513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000257 0.000134 -0.001673 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543884538 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045211 0.000006598 -0.000011970 2 1 0.000004179 -0.000004741 0.000002825 3 6 0.000065680 0.000020347 -0.000021211 4 1 -0.000007124 -0.000013135 0.000010532 5 6 -0.000054465 -0.000044371 -0.000075608 6 1 -0.000041649 0.000009167 0.000035283 7 6 -0.000024082 -0.000106612 -0.000065738 8 1 -0.000038203 0.000018314 0.000013766 9 6 -0.000318353 -0.000401152 -0.000067213 10 1 0.000000568 -0.000064127 0.000013103 11 1 -0.000018336 0.000007202 0.000035166 12 6 0.000383490 0.000495855 0.000159224 13 1 -0.000024522 -0.000041090 -0.000041718 14 1 0.000008501 -0.000002433 0.000005137 15 1 -0.000004523 0.000092860 0.000005740 16 1 0.000023625 0.000027318 0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495855 RMS 0.000124572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554823 RMS 0.000063526 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 21 22 23 24 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04876 0.00110 0.00722 0.01244 0.01555 Eigenvalues --- 0.01644 0.01892 0.02383 0.02583 0.03208 Eigenvalues --- 0.03320 0.03799 0.04008 0.04406 0.04770 Eigenvalues --- 0.05074 0.05213 0.05560 0.05834 0.06484 Eigenvalues --- 0.06775 0.08043 0.08833 0.09728 0.10686 Eigenvalues --- 0.11092 0.16325 0.18094 0.36644 0.37952 Eigenvalues --- 0.38714 0.39227 0.39488 0.39492 0.39618 Eigenvalues --- 0.39658 0.39733 0.39791 0.40133 0.41622 Eigenvalues --- 0.42771 0.57685 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 -0.63105 -0.58823 0.19381 -0.16576 0.15001 D16 R14 D10 D37 D7 1 0.13633 0.13632 -0.11302 0.10763 -0.10584 RFO step: Lambda0=8.963722979D-09 Lambda=-2.20412423D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219044 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.65933 0.00002 0.00000 -0.00005 -0.00005 2.65928 R3 2.61359 -0.00001 0.00000 0.00001 0.00001 2.61360 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61377 -0.00005 0.00000 -0.00015 -0.00015 2.61362 R6 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R7 4.29170 0.00002 0.00000 0.00176 0.00176 4.29346 R8 2.04847 -0.00001 0.00000 -0.00002 -0.00002 2.04844 R9 2.05471 0.00001 0.00000 -0.00002 -0.00002 2.05469 R10 4.29436 0.00005 0.00000 -0.00045 -0.00045 4.29391 R11 2.04845 -0.00001 0.00000 -0.00002 -0.00002 2.04843 R12 2.04872 0.00002 0.00000 0.00009 0.00009 2.04881 R13 2.05286 -0.00003 0.00000 -0.00006 -0.00006 2.05280 R14 2.61807 0.00055 0.00000 0.00131 0.00131 2.61938 R15 2.05283 -0.00001 0.00000 -0.00006 -0.00006 2.05277 R16 2.04887 0.00000 0.00000 -0.00006 -0.00006 2.04881 A1 2.05810 -0.00001 0.00000 -0.00007 -0.00007 2.05802 A2 2.07113 -0.00002 0.00000 -0.00005 -0.00005 2.07108 A3 2.12978 0.00004 0.00000 0.00008 0.00008 2.12986 A4 2.05834 -0.00002 0.00000 -0.00030 -0.00030 2.05804 A5 2.12943 0.00003 0.00000 0.00031 0.00031 2.12974 A6 2.07124 -0.00001 0.00000 -0.00009 -0.00009 2.07115 A7 2.09566 -0.00001 0.00000 -0.00064 -0.00064 2.09502 A8 1.78438 0.00002 0.00000 0.00030 0.00030 1.78468 A9 2.10511 0.00000 0.00000 0.00062 0.00063 2.10573 A10 1.82383 -0.00003 0.00000 -0.00041 -0.00041 1.82342 A11 1.99816 0.00000 0.00000 0.00015 0.00015 1.99831 A12 1.47767 0.00002 0.00000 -0.00007 -0.00007 1.47760 A13 2.09511 0.00001 0.00000 -0.00012 -0.00012 2.09499 A14 1.78536 0.00000 0.00000 -0.00066 -0.00066 1.78470 A15 2.10660 -0.00006 0.00000 -0.00089 -0.00089 2.10571 A16 1.82328 -0.00001 0.00000 0.00027 0.00027 1.82355 A17 1.99755 0.00004 0.00000 0.00086 0.00086 1.99841 A18 1.47652 0.00003 0.00000 0.00084 0.00084 1.47736 A19 1.59198 0.00003 0.00000 0.00187 0.00187 1.59386 A20 1.58542 0.00002 0.00000 -0.00083 -0.00083 1.58459 A21 1.90435 -0.00004 0.00000 0.00007 0.00007 1.90441 A22 2.01037 -0.00003 0.00000 -0.00038 -0.00038 2.01000 A23 2.09504 0.00002 0.00000 0.00041 0.00041 2.09545 A24 2.09432 0.00000 0.00000 -0.00053 -0.00053 2.09379 A25 1.90474 -0.00006 0.00000 -0.00030 -0.00031 1.90443 A26 1.58363 0.00003 0.00000 0.00089 0.00089 1.58452 A27 1.59487 0.00003 0.00000 -0.00069 -0.00069 1.59418 A28 2.09473 0.00000 0.00000 -0.00089 -0.00089 2.09384 A29 2.09499 -0.00001 0.00000 0.00029 0.00029 2.09528 A30 2.00930 0.00001 0.00000 0.00071 0.00071 2.01001 D1 -0.00070 0.00000 0.00000 0.00071 0.00071 0.00001 D2 2.90322 0.00001 0.00000 0.00029 0.00029 2.90351 D3 -2.90456 -0.00002 0.00000 0.00094 0.00094 -2.90362 D4 -0.00065 0.00000 0.00000 0.00052 0.00053 -0.00012 D5 0.11357 0.00001 0.00000 0.00082 0.00082 0.11439 D6 -1.89218 0.00002 0.00000 0.00103 0.00103 -1.89116 D7 2.80287 -0.00001 0.00000 0.00063 0.00063 2.80350 D8 3.01573 0.00003 0.00000 0.00058 0.00058 3.01631 D9 1.00998 0.00004 0.00000 0.00079 0.00079 1.01076 D10 -0.57816 0.00001 0.00000 0.00039 0.00039 -0.57776 D11 -3.01728 -0.00001 0.00000 0.00100 0.00100 -3.01628 D12 -1.01127 -0.00005 0.00000 0.00038 0.00038 -1.01090 D13 0.57730 -0.00001 0.00000 0.00061 0.00061 0.57792 D14 -0.11506 0.00000 0.00000 0.00055 0.00055 -0.11450 D15 1.89095 -0.00004 0.00000 -0.00007 -0.00007 1.89088 D16 -2.80366 0.00000 0.00000 0.00017 0.00016 -2.80349 D17 0.86827 -0.00002 0.00000 -0.00411 -0.00411 0.86416 D18 3.00244 -0.00002 0.00000 -0.00478 -0.00478 2.99766 D19 -1.27093 -0.00001 0.00000 -0.00406 -0.00406 -1.27498 D20 3.06481 -0.00004 0.00000 -0.00488 -0.00488 3.05993 D21 -1.08421 -0.00004 0.00000 -0.00554 -0.00554 -1.08975 D22 0.92561 -0.00002 0.00000 -0.00482 -0.00482 0.92079 D23 -1.22970 -0.00003 0.00000 -0.00474 -0.00474 -1.23444 D24 0.90446 -0.00003 0.00000 -0.00541 -0.00541 0.89906 D25 2.91428 -0.00001 0.00000 -0.00469 -0.00469 2.90959 D26 1.27881 0.00004 0.00000 -0.00277 -0.00277 1.27605 D27 -2.99350 0.00002 0.00000 -0.00312 -0.00312 -2.99662 D28 -0.85912 0.00002 0.00000 -0.00402 -0.00402 -0.86314 D29 -0.91731 0.00004 0.00000 -0.00244 -0.00244 -0.91975 D30 1.09356 0.00001 0.00000 -0.00279 -0.00279 1.09077 D31 -3.05525 0.00001 0.00000 -0.00369 -0.00369 -3.05894 D32 -2.90507 -0.00001 0.00000 -0.00353 -0.00353 -2.90860 D33 -0.89420 -0.00004 0.00000 -0.00388 -0.00388 -0.89808 D34 1.24018 -0.00004 0.00000 -0.00478 -0.00478 1.23539 D35 -0.00504 0.00001 0.00000 0.00449 0.00449 -0.00054 D36 -1.79369 0.00002 0.00000 0.00401 0.00401 -1.78968 D37 1.79784 0.00000 0.00000 0.00356 0.00356 1.80141 D38 -1.80406 -0.00001 0.00000 0.00190 0.00190 -1.80216 D39 2.69047 0.00000 0.00000 0.00141 0.00141 2.69188 D40 -0.00118 -0.00001 0.00000 0.00097 0.00097 -0.00021 D41 1.78541 0.00000 0.00000 0.00324 0.00324 1.78865 D42 -0.00325 0.00001 0.00000 0.00276 0.00276 -0.00049 D43 -2.69489 0.00000 0.00000 0.00231 0.00231 -2.69258 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008741 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-1.097551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820644 0.714640 -0.182758 2 1 0 -4.863430 0.717603 0.131366 3 6 0 -3.063130 1.880095 0.036751 4 1 0 -3.556956 2.727619 0.509951 5 6 0 -1.683933 1.888653 -0.066337 6 1 0 -1.122058 2.773539 0.222602 7 6 0 -3.231229 -0.491669 -0.514800 8 1 0 -3.832630 -1.396223 -0.562903 9 6 0 -1.822880 -0.838022 1.234389 10 1 0 -2.653767 -1.077346 1.888460 11 1 0 -1.375878 -1.687449 0.725767 12 6 0 -1.077133 0.310148 1.450931 13 1 0 -0.046177 0.359472 1.112257 14 1 0 -1.323910 0.970529 2.274613 15 1 0 -2.329122 -0.519169 -1.115188 16 1 0 -1.179299 1.249640 -0.781906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.407230 2.145092 0.000000 4 H 2.145101 2.427008 1.089073 0.000000 5 C 2.440777 3.394060 1.383070 2.131709 0.000000 6 H 3.418442 4.270019 2.144888 2.452224 1.087297 7 C 1.383056 2.131653 2.440846 3.394116 2.874226 8 H 2.144854 2.452104 3.418475 4.270022 3.956499 9 C 2.900022 3.589091 3.218806 4.030586 3.024227 10 H 2.977039 3.345419 3.513240 4.146540 3.682249 11 H 3.545748 4.277920 4.006112 4.929148 3.675708 12 C 3.218603 4.030299 2.899796 3.588750 2.272000 13 H 4.006221 4.929130 3.545562 4.277436 2.531743 14 H 3.512525 4.145562 2.976612 3.344830 2.540199 15 H 2.148569 3.083215 2.760833 3.832790 2.704434 16 H 2.760780 3.832746 2.148602 3.083272 1.083989 6 7 8 9 10 6 H 0.000000 7 C 3.956507 0.000000 8 H 5.034991 1.087297 0.000000 9 C 3.815526 2.272239 2.753352 0.000000 10 H 4.466602 2.540106 2.738719 1.084186 0.000000 11 H 4.496445 2.532039 2.789464 1.086294 1.832235 12 C 2.753017 3.024423 3.815756 1.386118 2.145308 13 H 2.788678 3.676454 4.497316 2.146061 3.076762 14 H 2.739039 3.681944 4.466172 2.145202 2.472130 15 H 3.753480 1.083983 1.826138 2.424554 3.072273 16 H 1.826084 2.704426 3.753494 2.972873 3.836635 11 12 13 14 15 11 H 0.000000 12 C 2.146045 0.000000 13 H 2.471309 1.086279 0.000000 14 H 3.076764 1.084183 1.832228 0.000000 15 H 2.379636 2.973249 3.308377 3.836718 0.000000 16 H 3.307297 2.424591 2.379962 3.072641 2.135849 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 1.322757 -0.703409 -0.290056 2 1 0 1.870370 -1.213151 -1.081489 3 6 0 1.322593 0.703821 -0.289923 4 1 0 1.870073 1.213856 -1.081257 5 6 0 0.446732 1.437077 0.489875 6 1 0 0.393639 2.517465 0.379616 7 6 0 0.447237 -1.437149 0.489646 8 1 0 0.394526 -2.517526 0.379096 9 6 0 -1.576565 -0.693195 -0.227172 10 1 0 -1.474052 -1.236543 -1.159761 11 1 0 -2.075452 -1.235533 0.570961 12 6 0 -1.576512 0.692923 -0.227554 13 1 0 -2.075723 1.235776 0.570005 14 1 0 -1.473747 1.235587 -1.160511 15 1 0 0.126663 -1.068098 1.457145 16 1 0 0.126250 1.067751 1.457305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403854 3.4582390 2.2556257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9834908594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000097 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885616 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012722 0.000018597 0.000006255 2 1 -0.000002269 0.000002120 -0.000002068 3 6 -0.000009670 -0.000019283 0.000002920 4 1 0.000001012 0.000002330 -0.000002476 5 6 0.000012400 0.000002432 0.000004039 6 1 -0.000000474 0.000001475 0.000001050 7 6 0.000010013 -0.000000794 -0.000000177 8 1 0.000005734 -0.000002176 0.000000264 9 6 0.000028379 0.000024228 -0.000008183 10 1 0.000002111 0.000006646 -0.000001491 11 1 -0.000009945 -0.000000461 0.000006435 12 6 -0.000030367 -0.000038901 -0.000005970 13 1 -0.000000258 0.000008928 -0.000003586 14 1 0.000004279 0.000004100 0.000000484 15 1 0.000000309 -0.000007855 -0.000001015 16 1 0.000001468 -0.000001386 0.000003516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038901 RMS 0.000010892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034741 RMS 0.000005299 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 21 22 23 24 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04851 0.00034 0.00723 0.01253 0.01565 Eigenvalues --- 0.01660 0.01902 0.02383 0.02581 0.03208 Eigenvalues --- 0.03287 0.03816 0.03997 0.04385 0.04786 Eigenvalues --- 0.05071 0.05249 0.05588 0.05814 0.06461 Eigenvalues --- 0.06766 0.08032 0.08841 0.09732 0.10686 Eigenvalues --- 0.11101 0.16330 0.18089 0.36671 0.38022 Eigenvalues --- 0.38730 0.39274 0.39491 0.39496 0.39620 Eigenvalues --- 0.39657 0.39732 0.39792 0.40157 0.41839 Eigenvalues --- 0.42907 0.57743 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 0.62746 0.59021 -0.19371 0.16791 -0.15257 R14 D16 D10 D37 D7 1 -0.13822 -0.13783 0.11217 -0.10817 0.10522 RFO step: Lambda0=1.635026316D-10 Lambda=-1.43145124D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207496 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.65928 -0.00001 0.00000 -0.00005 -0.00005 2.65923 R3 2.61360 0.00002 0.00000 0.00021 0.00021 2.61381 R4 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R5 2.61362 0.00001 0.00000 0.00002 0.00002 2.61364 R6 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R7 4.29346 -0.00001 0.00000 0.00228 0.00228 4.29573 R8 2.04844 0.00000 0.00000 -0.00003 -0.00003 2.04842 R9 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R10 4.29391 0.00000 0.00000 -0.00274 -0.00274 4.29117 R11 2.04843 0.00000 0.00000 0.00003 0.00003 2.04846 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05280 -0.00001 0.00000 -0.00002 -0.00002 2.05277 R14 2.61938 -0.00003 0.00000 -0.00051 -0.00051 2.61888 R15 2.05277 0.00000 0.00000 0.00003 0.00003 2.05280 R16 2.04881 0.00000 0.00000 -0.00001 -0.00001 2.04880 A1 2.05802 0.00000 0.00000 0.00009 0.00009 2.05812 A2 2.07108 0.00001 0.00000 0.00016 0.00016 2.07124 A3 2.12986 -0.00001 0.00000 -0.00030 -0.00030 2.12956 A4 2.05804 0.00000 0.00000 0.00006 0.00006 2.05810 A5 2.12974 0.00000 0.00000 0.00024 0.00024 2.12998 A6 2.07115 0.00000 0.00000 -0.00015 -0.00015 2.07100 A7 2.09502 0.00000 0.00000 0.00002 0.00002 2.09505 A8 1.78468 0.00000 0.00000 0.00014 0.00013 1.78481 A9 2.10573 0.00000 0.00000 0.00014 0.00014 2.10587 A10 1.82342 0.00000 0.00000 0.00050 0.00050 1.82393 A11 1.99831 0.00000 0.00000 0.00011 0.00011 1.99842 A12 1.47760 0.00000 0.00000 -0.00134 -0.00134 1.47626 A13 2.09499 0.00000 0.00000 0.00005 0.00005 2.09504 A14 1.78470 0.00000 0.00000 0.00017 0.00017 1.78487 A15 2.10571 0.00001 0.00000 0.00022 0.00022 2.10593 A16 1.82355 0.00000 0.00000 -0.00047 -0.00047 1.82309 A17 1.99841 0.00000 0.00000 -0.00050 -0.00050 1.99791 A18 1.47736 0.00000 0.00000 0.00085 0.00085 1.47820 A19 1.59386 0.00000 0.00000 0.00087 0.00087 1.59473 A20 1.58459 0.00000 0.00000 -0.00061 -0.00060 1.58399 A21 1.90441 0.00000 0.00000 0.00015 0.00015 1.90456 A22 2.01000 0.00000 0.00000 -0.00003 -0.00003 2.00997 A23 2.09545 0.00000 0.00000 -0.00049 -0.00049 2.09496 A24 2.09379 0.00001 0.00000 0.00034 0.00034 2.09413 A25 1.90443 0.00000 0.00000 0.00000 -0.00001 1.90443 A26 1.58452 -0.00001 0.00000 0.00037 0.00038 1.58490 A27 1.59418 0.00000 0.00000 -0.00147 -0.00147 1.59271 A28 2.09384 0.00000 0.00000 0.00028 0.00028 2.09412 A29 2.09528 0.00000 0.00000 0.00035 0.00035 2.09563 A30 2.01001 0.00000 0.00000 -0.00019 -0.00019 2.00982 D1 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D2 2.90351 0.00000 0.00000 0.00065 0.00065 2.90415 D3 -2.90362 0.00000 0.00000 0.00016 0.00016 -2.90346 D4 -0.00012 0.00000 0.00000 0.00085 0.00085 0.00072 D5 0.11439 0.00000 0.00000 0.00033 0.00033 0.11472 D6 -1.89116 0.00000 0.00000 0.00077 0.00077 -1.89039 D7 2.80350 0.00000 0.00000 -0.00039 -0.00039 2.80311 D8 3.01631 0.00000 0.00000 0.00012 0.00012 3.01643 D9 1.01076 0.00000 0.00000 0.00056 0.00056 1.01132 D10 -0.57776 0.00000 0.00000 -0.00060 -0.00060 -0.57837 D11 -3.01628 0.00000 0.00000 0.00024 0.00024 -3.01604 D12 -1.01090 0.00000 0.00000 0.00098 0.00098 -1.00991 D13 0.57792 0.00000 0.00000 -0.00050 -0.00050 0.57742 D14 -0.11450 0.00000 0.00000 0.00096 0.00096 -0.11355 D15 1.89088 0.00000 0.00000 0.00170 0.00170 1.89258 D16 -2.80349 0.00000 0.00000 0.00022 0.00022 -2.80327 D17 0.86416 0.00000 0.00000 -0.00403 -0.00403 0.86014 D18 2.99766 0.00000 0.00000 -0.00357 -0.00357 2.99410 D19 -1.27498 0.00000 0.00000 -0.00378 -0.00378 -1.27877 D20 3.05993 0.00000 0.00000 -0.00371 -0.00371 3.05622 D21 -1.08975 0.00000 0.00000 -0.00325 -0.00325 -1.09300 D22 0.92079 0.00000 0.00000 -0.00347 -0.00347 0.91732 D23 -1.23444 0.00000 0.00000 -0.00391 -0.00391 -1.23836 D24 0.89906 0.00000 0.00000 -0.00345 -0.00345 0.89560 D25 2.90959 0.00000 0.00000 -0.00367 -0.00367 2.90593 D26 1.27605 0.00000 0.00000 -0.00395 -0.00395 1.27210 D27 -2.99662 -0.00001 0.00000 -0.00397 -0.00397 -3.00059 D28 -0.86314 0.00000 0.00000 -0.00382 -0.00382 -0.86697 D29 -0.91975 0.00000 0.00000 -0.00387 -0.00387 -0.92362 D30 1.09077 -0.00001 0.00000 -0.00390 -0.00390 1.08687 D31 -3.05894 0.00000 0.00000 -0.00375 -0.00375 -3.06269 D32 -2.90860 0.00000 0.00000 -0.00355 -0.00355 -2.91215 D33 -0.89808 0.00000 0.00000 -0.00358 -0.00358 -0.90166 D34 1.23539 0.00001 0.00000 -0.00343 -0.00343 1.23196 D35 -0.00054 0.00000 0.00000 0.00421 0.00421 0.00366 D36 -1.78968 0.00000 0.00000 0.00361 0.00361 -1.78608 D37 1.80141 0.00000 0.00000 0.00253 0.00253 1.80393 D38 -1.80216 0.00000 0.00000 0.00325 0.00325 -1.79891 D39 2.69188 0.00000 0.00000 0.00265 0.00265 2.69453 D40 -0.00021 0.00000 0.00000 0.00157 0.00157 0.00136 D41 1.78865 0.00000 0.00000 0.00371 0.00371 1.79237 D42 -0.00049 0.00000 0.00000 0.00311 0.00311 0.00263 D43 -2.69258 0.00000 0.00000 0.00204 0.00203 -2.69055 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007255 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-7.149970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820514 0.714200 -0.183055 2 1 0 -4.863500 0.716423 0.130399 3 6 0 -3.063809 1.880029 0.037103 4 1 0 -3.558363 2.727249 0.510103 5 6 0 -1.684598 1.889885 -0.065801 6 1 0 -1.123522 2.775036 0.223881 7 6 0 -3.229768 -0.491688 -0.514717 8 1 0 -3.830359 -1.396754 -0.563521 9 6 0 -1.824288 -0.837723 1.234958 10 1 0 -2.655569 -1.073856 1.889684 11 1 0 -1.379448 -1.689165 0.727837 12 6 0 -1.076060 0.308809 1.449896 13 1 0 -0.045747 0.356538 1.108993 14 1 0 -1.320071 0.970296 2.273507 15 1 0 -2.327425 -0.518655 -1.114807 16 1 0 -1.179139 1.251435 -0.781268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 C 1.407206 2.145128 0.000000 4 H 2.145124 2.427134 1.089079 0.000000 5 C 2.440927 3.394250 1.383080 2.131628 0.000000 6 H 3.418539 4.270136 2.144909 2.452072 1.087296 7 C 1.383166 2.131851 2.440715 3.394081 2.874190 8 H 2.144989 2.452431 3.418429 4.270134 3.956515 9 C 2.898990 3.587789 3.218299 4.030069 3.025117 10 H 2.974977 3.342924 3.510577 4.143268 3.681096 11 H 3.544671 4.275793 4.006661 4.929482 3.678665 12 C 3.219146 4.031368 2.901011 3.590807 2.273205 13 H 4.005768 4.929291 3.546643 4.279884 2.533205 14 H 3.514612 4.148887 2.978211 3.347600 2.539860 15 H 2.148816 3.083445 2.760950 3.832941 2.704572 16 H 2.761040 3.833000 2.148684 3.083241 1.083975 6 7 8 9 10 6 H 0.000000 7 C 3.956424 0.000000 8 H 5.034958 1.087306 0.000000 9 C 3.816461 2.270787 2.751611 0.000000 10 H 4.464979 2.539639 2.739089 1.084183 0.000000 11 H 4.499840 2.530133 2.785691 1.086282 1.832206 12 C 2.754568 3.023071 3.814310 1.385850 2.144767 13 H 2.791802 3.673406 4.493843 2.146005 3.076797 14 H 2.738007 3.682192 4.466901 2.145170 2.471727 15 H 3.753648 1.084001 1.825865 2.424117 3.072929 16 H 1.826138 2.704553 3.753570 2.974216 3.836770 11 12 13 14 15 11 H 0.000000 12 C 2.145999 0.000000 13 H 2.471627 1.086295 0.000000 14 H 3.076582 1.084178 1.832129 0.000000 15 H 2.379935 2.971248 3.304134 3.835676 0.000000 16 H 3.311291 2.424307 2.378761 3.070920 2.136124 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 1.321270 -0.706331 -0.289394 2 1 0 1.868088 -1.218015 -1.080120 3 6 0 1.324293 0.700871 -0.290350 4 1 0 1.873334 1.209113 -1.081765 5 6 0 0.450339 1.436997 0.488901 6 1 0 0.399695 2.517386 0.377504 7 6 0 0.443314 -1.437184 0.490476 8 1 0 0.388031 -2.517557 0.381058 9 6 0 -1.577040 -0.690497 -0.228621 10 1 0 -1.473794 -1.231561 -1.162454 11 1 0 -2.077506 -1.234409 0.567432 12 6 0 -1.576004 0.695350 -0.226190 13 1 0 -2.073571 1.237208 0.573094 14 1 0 -1.473256 1.240161 -1.157891 15 1 0 0.123282 -1.066842 1.457681 16 1 0 0.128664 1.069276 1.456531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408161 3.4583038 2.2556522 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9881840213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000055 0.000988 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885308 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054010 -0.000036983 -0.000020389 2 1 0.000005777 -0.000009018 0.000002211 3 6 0.000042113 0.000033185 -0.000011066 4 1 -0.000005263 -0.000007878 0.000008143 5 6 -0.000030174 -0.000025598 -0.000013556 6 1 0.000000630 -0.000004934 0.000001126 7 6 -0.000047321 -0.000011931 -0.000013356 8 1 -0.000022066 0.000009787 0.000008136 9 6 -0.000104766 -0.000125627 -0.000022698 10 1 0.000007750 -0.000036947 0.000013653 11 1 0.000001251 0.000007845 -0.000007492 12 6 0.000125236 0.000190532 0.000050630 13 1 -0.000001311 -0.000014664 0.000009124 14 1 -0.000017799 -0.000008247 -0.000001970 15 1 -0.000000719 0.000034306 0.000006513 16 1 -0.000007349 0.000006173 -0.000009007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190532 RMS 0.000045321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183583 RMS 0.000023047 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 21 22 23 24 25 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04808 0.00146 0.00685 0.01238 0.01578 Eigenvalues --- 0.01702 0.01931 0.02392 0.02595 0.03206 Eigenvalues --- 0.03281 0.03835 0.04025 0.04408 0.04793 Eigenvalues --- 0.05073 0.05320 0.05615 0.05804 0.06440 Eigenvalues --- 0.06758 0.08023 0.08859 0.09735 0.10685 Eigenvalues --- 0.11119 0.16329 0.18087 0.36690 0.38107 Eigenvalues --- 0.38753 0.39348 0.39493 0.39507 0.39625 Eigenvalues --- 0.39656 0.39730 0.39793 0.40191 0.42254 Eigenvalues --- 0.43418 0.57819 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 -0.62710 -0.59105 0.19503 -0.16624 0.15365 D16 R14 D10 D37 D7 1 0.13886 0.13670 -0.11220 0.10908 -0.10590 RFO step: Lambda0=9.492567357D-10 Lambda=-6.52658592D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180417 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R2 2.65923 0.00002 0.00000 0.00003 0.00003 2.65927 R3 2.61381 -0.00005 0.00000 -0.00017 -0.00017 2.61363 R4 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R5 2.61364 -0.00003 0.00000 -0.00001 -0.00001 2.61363 R6 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R7 4.29573 0.00000 0.00000 -0.00207 -0.00207 4.29367 R8 2.04842 0.00000 0.00000 0.00002 0.00002 2.04844 R9 2.05471 0.00000 0.00000 -0.00002 -0.00002 2.05469 R10 4.29117 0.00002 0.00000 0.00252 0.00252 4.29368 R11 2.04846 -0.00001 0.00000 -0.00003 -0.00003 2.04844 R12 2.04881 0.00001 0.00000 0.00000 0.00000 2.04881 R13 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R14 2.61888 0.00018 0.00000 0.00040 0.00040 2.61928 R15 2.05280 0.00000 0.00000 -0.00002 -0.00002 2.05278 R16 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 A1 2.05812 0.00000 0.00000 -0.00008 -0.00008 2.05804 A2 2.07124 -0.00002 0.00000 -0.00013 -0.00013 2.07111 A3 2.12956 0.00003 0.00000 0.00025 0.00025 2.12981 A4 2.05810 -0.00001 0.00000 -0.00006 -0.00006 2.05805 A5 2.12998 0.00000 0.00000 -0.00017 -0.00017 2.12981 A6 2.07100 0.00000 0.00000 0.00011 0.00011 2.07111 A7 2.09505 0.00000 0.00000 -0.00003 -0.00003 2.09501 A8 1.78481 0.00000 0.00000 -0.00010 -0.00010 1.78471 A9 2.10587 0.00000 0.00000 -0.00012 -0.00012 2.10575 A10 1.82393 -0.00002 0.00000 -0.00044 -0.00044 1.82348 A11 1.99842 0.00000 0.00000 -0.00008 -0.00008 1.99834 A12 1.47626 0.00002 0.00000 0.00115 0.00115 1.47741 A13 2.09504 0.00000 0.00000 -0.00002 -0.00002 2.09501 A14 1.78487 -0.00001 0.00000 -0.00015 -0.00015 1.78472 A15 2.10593 -0.00003 0.00000 -0.00016 -0.00016 2.10577 A16 1.82309 0.00000 0.00000 0.00039 0.00039 1.82347 A17 1.99791 0.00002 0.00000 0.00042 0.00042 1.99833 A18 1.47820 0.00001 0.00000 -0.00080 -0.00080 1.47741 A19 1.59473 0.00001 0.00000 -0.00077 -0.00077 1.59396 A20 1.58399 0.00000 0.00000 0.00049 0.00050 1.58449 A21 1.90456 -0.00001 0.00000 -0.00013 -0.00013 1.90443 A22 2.00997 -0.00001 0.00000 0.00000 0.00000 2.00997 A23 2.09496 0.00001 0.00000 0.00039 0.00039 2.09535 A24 2.09413 0.00000 0.00000 -0.00022 -0.00022 2.09391 A25 1.90443 -0.00003 0.00000 0.00003 0.00003 1.90445 A26 1.58490 0.00001 0.00000 -0.00041 -0.00041 1.58449 A27 1.59271 0.00002 0.00000 0.00127 0.00127 1.59398 A28 2.09412 0.00000 0.00000 -0.00021 -0.00021 2.09391 A29 2.09563 -0.00001 0.00000 -0.00028 -0.00028 2.09535 A30 2.00982 0.00001 0.00000 0.00013 0.00013 2.00995 D1 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D2 2.90415 0.00000 0.00000 -0.00052 -0.00052 2.90363 D3 -2.90346 0.00000 0.00000 -0.00015 -0.00015 -2.90361 D4 0.00072 0.00000 0.00000 -0.00071 -0.00071 0.00001 D5 0.11472 0.00000 0.00000 -0.00039 -0.00039 0.11433 D6 -1.89039 0.00001 0.00000 -0.00075 -0.00075 -1.89114 D7 2.80311 0.00000 0.00000 0.00031 0.00031 2.80343 D8 3.01643 0.00001 0.00000 -0.00019 -0.00019 3.01624 D9 1.01132 0.00001 0.00000 -0.00055 -0.00055 1.01077 D10 -0.57837 0.00001 0.00000 0.00052 0.00052 -0.57785 D11 -3.01604 0.00000 0.00000 -0.00022 -0.00022 -3.01626 D12 -1.00991 -0.00002 0.00000 -0.00087 -0.00087 -1.01078 D13 0.57742 0.00000 0.00000 0.00041 0.00041 0.57784 D14 -0.11355 0.00000 0.00000 -0.00081 -0.00081 -0.11436 D15 1.89258 -0.00002 0.00000 -0.00146 -0.00146 1.89112 D16 -2.80327 0.00000 0.00000 -0.00018 -0.00018 -2.80344 D17 0.86014 0.00000 0.00000 0.00349 0.00349 0.86363 D18 2.99410 0.00000 0.00000 0.00310 0.00310 2.99720 D19 -1.27877 0.00001 0.00000 0.00325 0.00325 -1.27551 D20 3.05622 0.00000 0.00000 0.00321 0.00321 3.05943 D21 -1.09300 -0.00001 0.00000 0.00281 0.00282 -1.09019 D22 0.91732 0.00000 0.00000 0.00297 0.00297 0.92029 D23 -1.23836 0.00000 0.00000 0.00339 0.00339 -1.23496 D24 0.89560 0.00000 0.00000 0.00300 0.00300 0.89860 D25 2.90593 0.00001 0.00000 0.00315 0.00315 2.90908 D26 1.27210 0.00002 0.00000 0.00343 0.00343 1.27553 D27 -3.00059 0.00002 0.00000 0.00343 0.00343 -2.99716 D28 -0.86697 0.00001 0.00000 0.00337 0.00337 -0.86360 D29 -0.92362 0.00002 0.00000 0.00335 0.00335 -0.92027 D30 1.08687 0.00001 0.00000 0.00335 0.00335 1.09022 D31 -3.06269 0.00001 0.00000 0.00329 0.00329 -3.05940 D32 -2.91215 0.00000 0.00000 0.00310 0.00310 -2.90905 D33 -0.90166 -0.00001 0.00000 0.00310 0.00310 -0.89856 D34 1.23196 -0.00001 0.00000 0.00304 0.00304 1.23501 D35 0.00366 0.00000 0.00000 -0.00368 -0.00368 -0.00001 D36 -1.78608 0.00000 0.00000 -0.00308 -0.00308 -1.78916 D37 1.80393 0.00000 0.00000 -0.00220 -0.00220 1.80173 D38 -1.79891 -0.00001 0.00000 -0.00281 -0.00281 -1.80172 D39 2.69453 -0.00001 0.00000 -0.00222 -0.00222 2.69232 D40 0.00136 -0.00001 0.00000 -0.00134 -0.00134 0.00002 D41 1.79237 -0.00001 0.00000 -0.00325 -0.00325 1.78912 D42 0.00263 0.00000 0.00000 -0.00265 -0.00265 -0.00003 D43 -2.69055 -0.00001 0.00000 -0.00177 -0.00177 -2.69232 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.001804 0.001200 NO Predicted change in Energy=-3.258563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820652 0.714592 -0.182825 2 1 0 -4.863480 0.717491 0.131160 3 6 0 -3.063212 1.880062 0.036807 4 1 0 -3.557125 2.727560 0.509967 5 6 0 -1.684009 1.888795 -0.066226 6 1 0 -1.122260 2.773721 0.222839 7 6 0 -3.231078 -0.491677 -0.514812 8 1 0 -3.832363 -1.396305 -0.562969 9 6 0 -1.823019 -0.837983 1.234465 10 1 0 -2.653950 -1.076864 1.888640 11 1 0 -1.376362 -1.687694 0.726031 12 6 0 -1.076983 0.309974 1.450789 13 1 0 -0.046130 0.359173 1.111772 14 1 0 -1.323382 0.970504 2.274465 15 1 0 -2.328923 -0.519154 -1.115133 16 1 0 -1.179248 1.249865 -0.781775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.407223 2.145097 0.000000 4 H 2.145099 2.427022 1.089075 0.000000 5 C 2.440818 3.394105 1.383073 2.131687 0.000000 6 H 3.418464 4.270037 2.144884 2.452170 1.087297 7 C 1.383075 2.131690 2.440821 3.394107 2.874247 8 H 2.144885 2.452172 3.418465 4.270036 3.956521 9 C 2.899955 3.589037 3.218731 4.030523 3.024308 10 H 2.976822 3.345215 3.512861 4.146095 3.682040 11 H 3.545638 4.277707 4.006167 4.929186 3.676083 12 C 3.218715 4.030515 2.899935 3.589007 2.272111 13 H 4.006160 4.929184 3.545622 4.277676 2.531812 14 H 3.512851 4.146090 2.976813 3.345191 2.540107 15 H 2.148624 3.083264 2.760866 3.832830 2.704503 16 H 2.760847 3.832810 2.148614 3.083258 1.083986 6 7 8 9 10 6 H 0.000000 7 C 3.956522 0.000000 8 H 5.035004 1.087297 0.000000 9 C 3.815607 2.272120 2.753172 0.000000 10 H 4.466315 2.540098 2.738810 1.084184 0.000000 11 H 4.496887 2.531821 2.788973 1.086285 1.832213 12 C 2.753173 3.024294 3.815590 1.386063 2.145194 13 H 2.788961 3.676086 4.496890 2.146059 3.076759 14 H 2.738834 3.682029 4.466296 2.145195 2.472041 15 H 3.753563 1.083985 1.826092 2.424501 3.072350 16 H 1.826099 2.704485 3.753546 2.973007 3.836603 11 12 13 14 15 11 H 0.000000 12 C 2.146061 0.000000 13 H 2.471431 1.086283 0.000000 14 H 3.076763 1.084184 1.832199 0.000000 15 H 2.379652 2.973006 3.307825 3.836609 0.000000 16 H 3.307806 2.424499 2.379666 3.072364 2.135956 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 1.322693 -0.703626 -0.289962 2 1 0 1.870327 -1.213530 -1.081277 3 6 0 1.322708 0.703597 -0.289962 4 1 0 1.870342 1.213492 -1.081283 5 6 0 0.446980 1.437117 0.489743 6 1 0 0.394074 2.517498 0.379313 7 6 0 0.446943 -1.437129 0.489736 8 1 0 0.394004 -2.517507 0.379293 9 6 0 -1.576566 -0.693013 -0.227362 10 1 0 -1.473883 -1.236008 -1.160136 11 1 0 -2.075560 -1.235682 0.570467 12 6 0 -1.576532 0.693050 -0.227368 13 1 0 -2.075520 1.235749 0.570441 14 1 0 -1.473844 1.236033 -1.160148 15 1 0 0.126335 -1.067990 1.457192 16 1 0 0.126372 1.067965 1.457194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404400 3.4582266 2.2556037 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9838680939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000045 -0.000924 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001884 -0.000000178 0.000000217 2 1 0.000000244 -0.000000326 -0.000000023 3 6 -0.000000187 -0.000001422 -0.000000068 4 1 -0.000000337 0.000000090 -0.000000700 5 6 0.000000063 -0.000001001 -0.000000668 6 1 0.000000199 -0.000000347 0.000000302 7 6 -0.000000818 0.000000066 -0.000000438 8 1 -0.000000385 0.000000122 0.000000007 9 6 -0.000001758 -0.000001503 -0.000002466 10 1 0.000000667 -0.000000753 0.000000331 11 1 -0.000002904 0.000000459 0.000001030 12 6 0.000003506 0.000002073 0.000001107 13 1 -0.000000300 0.000001760 -0.000000301 14 1 -0.000000819 0.000000022 0.000000415 15 1 0.000000463 0.000000760 0.000000674 16 1 0.000000482 0.000000178 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003897 RMS 0.000000736 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 21 22 23 24 25 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04765 0.00154 0.00723 0.01245 0.01584 Eigenvalues --- 0.01714 0.01947 0.02392 0.02581 0.03195 Eigenvalues --- 0.03277 0.03846 0.04017 0.04409 0.04799 Eigenvalues --- 0.05068 0.05330 0.05617 0.05802 0.06442 Eigenvalues --- 0.06755 0.08013 0.08849 0.09737 0.10684 Eigenvalues --- 0.11126 0.16339 0.18085 0.36700 0.38153 Eigenvalues --- 0.38753 0.39369 0.39493 0.39512 0.39627 Eigenvalues --- 0.39655 0.39729 0.39793 0.40213 0.42411 Eigenvalues --- 0.43516 0.57860 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D13 1 0.62899 0.58972 -0.19359 0.16723 -0.15389 D16 R14 D10 D37 D7 1 -0.13927 -0.13472 0.11295 -0.10756 0.10609 RFO step: Lambda0=1.700105681D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.65927 0.00000 0.00000 0.00000 0.00000 2.65927 R3 2.61363 0.00000 0.00000 -0.00001 -0.00001 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R6 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R7 4.29367 0.00000 0.00000 0.00002 0.00002 4.29368 R8 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R9 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R10 4.29368 0.00000 0.00000 -0.00001 -0.00001 4.29368 R11 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A2 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A3 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A5 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A6 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A7 2.09501 0.00000 0.00000 0.00000 0.00000 2.09502 A8 1.78471 0.00000 0.00000 0.00000 0.00000 1.78472 A9 2.10575 0.00000 0.00000 0.00001 0.00001 2.10576 A10 1.82348 0.00000 0.00000 -0.00001 -0.00001 1.82347 A11 1.99834 0.00000 0.00000 -0.00001 -0.00001 1.99834 A12 1.47741 0.00000 0.00000 -0.00001 -0.00001 1.47740 A13 2.09501 0.00000 0.00000 0.00000 0.00000 2.09502 A14 1.78472 0.00000 0.00000 -0.00001 -0.00001 1.78472 A15 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A16 1.82347 0.00000 0.00000 0.00001 0.00001 1.82348 A17 1.99833 0.00000 0.00000 0.00001 0.00001 1.99834 A18 1.47741 0.00000 0.00000 -0.00001 -0.00001 1.47740 A19 1.59396 0.00000 0.00000 0.00002 0.00002 1.59398 A20 1.58449 0.00000 0.00000 -0.00002 -0.00002 1.58446 A21 1.90443 0.00000 0.00000 0.00001 0.00001 1.90444 A22 2.00997 0.00000 0.00000 -0.00001 -0.00001 2.00996 A23 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A24 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A25 1.90445 0.00000 0.00000 -0.00001 -0.00001 1.90444 A26 1.58449 0.00000 0.00000 -0.00002 -0.00002 1.58447 A27 1.59398 0.00000 0.00000 0.00001 0.00001 1.59399 A28 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A29 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A30 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90363 0.00000 0.00000 -0.00001 -0.00001 2.90362 D3 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.11433 0.00000 0.00000 0.00001 0.00001 0.11434 D6 -1.89114 0.00000 0.00000 0.00000 0.00000 -1.89114 D7 2.80343 0.00000 0.00000 0.00002 0.00002 2.80345 D8 3.01624 0.00000 0.00000 0.00001 0.00001 3.01625 D9 1.01077 0.00000 0.00000 0.00001 0.00001 1.01078 D10 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D11 -3.01626 0.00000 0.00000 0.00001 0.00001 -3.01625 D12 -1.01078 0.00000 0.00000 0.00001 0.00001 -1.01077 D13 0.57784 0.00000 0.00000 0.00000 0.00000 0.57783 D14 -0.11436 0.00000 0.00000 0.00002 0.00002 -0.11434 D15 1.89112 0.00000 0.00000 0.00001 0.00001 1.89114 D16 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80345 D17 0.86363 0.00000 0.00000 -0.00002 -0.00002 0.86361 D18 2.99720 0.00000 0.00000 -0.00002 -0.00002 2.99718 D19 -1.27551 0.00000 0.00000 -0.00001 -0.00001 -1.27553 D20 3.05943 0.00000 0.00000 -0.00002 -0.00002 3.05941 D21 -1.09019 0.00000 0.00000 -0.00002 -0.00002 -1.09020 D22 0.92029 0.00000 0.00000 -0.00001 -0.00001 0.92028 D23 -1.23496 0.00000 0.00000 -0.00003 -0.00003 -1.23499 D24 0.89860 0.00000 0.00000 -0.00002 -0.00002 0.89858 D25 2.90908 0.00000 0.00000 -0.00002 -0.00002 2.90906 D26 1.27553 0.00000 0.00000 -0.00001 -0.00001 1.27552 D27 -2.99716 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D28 -0.86360 0.00000 0.00000 -0.00002 -0.00002 -0.86362 D29 -0.92027 0.00000 0.00000 -0.00001 -0.00001 -0.92029 D30 1.09022 0.00000 0.00000 -0.00003 -0.00003 1.09019 D31 -3.05940 0.00000 0.00000 -0.00002 -0.00002 -3.05942 D32 -2.90905 0.00000 0.00000 -0.00002 -0.00002 -2.90907 D33 -0.89856 0.00000 0.00000 -0.00003 -0.00003 -0.89859 D34 1.23501 0.00000 0.00000 -0.00003 -0.00003 1.23498 D35 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D36 -1.78916 0.00000 0.00000 0.00004 0.00004 -1.78911 D37 1.80173 0.00000 0.00000 0.00002 0.00002 1.80175 D38 -1.80172 0.00000 0.00000 -0.00001 -0.00001 -1.80173 D39 2.69232 0.00000 0.00000 0.00001 0.00001 2.69233 D40 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D41 1.78912 0.00000 0.00000 0.00000 0.00000 1.78912 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D43 -2.69232 0.00000 0.00000 0.00000 0.00000 -2.69232 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.739523D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(5,12) 2.2721 -DE/DX = 0.0 ! ! R8 R(5,16) 1.084 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,9) 2.2721 -DE/DX = 0.0 ! ! R11 R(7,15) 1.084 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0842 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3861 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6659 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.0291 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9173 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.029 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6657 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.0354 -DE/DX = 0.0 ! ! A8 A(3,5,12) 102.2566 -DE/DX = 0.0 ! ! A9 A(3,5,16) 120.6507 -DE/DX = 0.0 ! ! A10 A(6,5,12) 104.4778 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.4965 -DE/DX = 0.0 ! ! A12 A(12,5,16) 84.6496 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.0353 -DE/DX = 0.0 ! ! A14 A(1,7,9) 102.2572 -DE/DX = 0.0 ! ! A15 A(1,7,15) 120.6515 -DE/DX = 0.0 ! ! A16 A(8,7,9) 104.4772 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.4959 -DE/DX = 0.0 ! ! A18 A(9,7,15) 84.6493 -DE/DX = 0.0 ! ! A19 A(7,9,10) 91.3272 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.7844 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.1158 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.163 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0547 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9721 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.117 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.7843 -DE/DX = 0.0 ! ! A27 A(5,12,14) 91.3282 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9721 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0548 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1619 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.3657 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -166.3645 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 6.5509 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -108.3544 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 160.6245 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 172.818 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 57.9128 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -33.1084 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -172.819 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -57.9134 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 33.1076 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -6.5521 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 108.3534 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -160.6256 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 49.4823 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) 171.7267 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) -73.0816 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 175.2925 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -62.4631 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 52.7286 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -70.7582 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 51.4862 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 166.6779 -DE/DX = 0.0 ! ! D26 D(1,7,9,10) 73.0823 -DE/DX = 0.0 ! ! D27 D(1,7,9,11) -171.7249 -DE/DX = 0.0 ! ! D28 D(1,7,9,12) -49.4807 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -52.7278 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 62.465 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -175.2908 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -166.6764 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -51.4836 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 70.7606 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0008 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -102.5112 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 103.2317 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -103.2312 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 154.2584 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0013 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 102.5089 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -0.0016 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -154.2586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820652 0.714592 -0.182825 2 1 0 -4.863480 0.717491 0.131160 3 6 0 -3.063212 1.880062 0.036807 4 1 0 -3.557125 2.727560 0.509967 5 6 0 -1.684009 1.888795 -0.066226 6 1 0 -1.122260 2.773721 0.222839 7 6 0 -3.231078 -0.491677 -0.514812 8 1 0 -3.832363 -1.396305 -0.562969 9 6 0 -1.823019 -0.837983 1.234465 10 1 0 -2.653950 -1.076864 1.888640 11 1 0 -1.376362 -1.687694 0.726031 12 6 0 -1.076983 0.309974 1.450789 13 1 0 -0.046130 0.359173 1.111772 14 1 0 -1.323382 0.970504 2.274465 15 1 0 -2.328923 -0.519154 -1.115133 16 1 0 -1.179248 1.249865 -0.781775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.407223 2.145097 0.000000 4 H 2.145099 2.427022 1.089075 0.000000 5 C 2.440818 3.394105 1.383073 2.131687 0.000000 6 H 3.418464 4.270037 2.144884 2.452170 1.087297 7 C 1.383075 2.131690 2.440821 3.394107 2.874247 8 H 2.144885 2.452172 3.418465 4.270036 3.956521 9 C 2.899955 3.589037 3.218731 4.030523 3.024308 10 H 2.976822 3.345215 3.512861 4.146095 3.682040 11 H 3.545638 4.277707 4.006167 4.929186 3.676083 12 C 3.218715 4.030515 2.899935 3.589007 2.272111 13 H 4.006160 4.929184 3.545622 4.277676 2.531812 14 H 3.512851 4.146090 2.976813 3.345191 2.540107 15 H 2.148624 3.083264 2.760866 3.832830 2.704503 16 H 2.760847 3.832810 2.148614 3.083258 1.083986 6 7 8 9 10 6 H 0.000000 7 C 3.956522 0.000000 8 H 5.035004 1.087297 0.000000 9 C 3.815607 2.272120 2.753172 0.000000 10 H 4.466315 2.540098 2.738810 1.084184 0.000000 11 H 4.496887 2.531821 2.788973 1.086285 1.832213 12 C 2.753173 3.024294 3.815590 1.386063 2.145194 13 H 2.788961 3.676086 4.496890 2.146059 3.076759 14 H 2.738834 3.682029 4.466296 2.145195 2.472041 15 H 3.753563 1.083985 1.826092 2.424501 3.072350 16 H 1.826099 2.704485 3.753546 2.973007 3.836603 11 12 13 14 15 11 H 0.000000 12 C 2.146061 0.000000 13 H 2.471431 1.086283 0.000000 14 H 3.076763 1.084184 1.832199 0.000000 15 H 2.379652 2.973006 3.307825 3.836609 0.000000 16 H 3.307806 2.424499 2.379666 3.072364 2.135956 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 1.322693 -0.703626 -0.289962 2 1 0 1.870327 -1.213530 -1.081277 3 6 0 1.322708 0.703597 -0.289962 4 1 0 1.870342 1.213492 -1.081283 5 6 0 0.446980 1.437117 0.489743 6 1 0 0.394074 2.517498 0.379313 7 6 0 0.446943 -1.437129 0.489736 8 1 0 0.394004 -2.517507 0.379293 9 6 0 -1.576566 -0.693013 -0.227362 10 1 0 -1.473883 -1.236008 -1.160136 11 1 0 -2.075560 -1.235682 0.570467 12 6 0 -1.576532 0.693050 -0.227368 13 1 0 -2.075520 1.235749 0.570441 14 1 0 -1.473844 1.236033 -1.160148 15 1 0 0.126335 -1.067990 1.457192 16 1 0 0.126372 1.067965 1.457194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404400 3.4582266 2.2556037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05967 1.07045 Alpha virt. eigenvalues -- 1.11177 1.16085 1.23216 1.28856 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52972 1.60926 1.61227 Alpha virt. eigenvalues -- 1.73962 1.76503 1.82971 1.92178 1.93229 Alpha virt. eigenvalues -- 1.96103 1.97577 1.99285 2.03561 2.05344 Alpha virt. eigenvalues -- 2.09032 2.13053 2.19525 2.19775 2.25199 Alpha virt. eigenvalues -- 2.27784 2.27832 2.43192 2.52853 2.57658 Alpha virt. eigenvalues -- 2.60460 2.60923 2.67121 2.70071 2.87022 Alpha virt. eigenvalues -- 3.04998 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789092 0.369502 0.546452 -0.045292 -0.043039 0.005466 2 H 0.369502 0.617438 -0.045292 -0.008001 0.006652 -0.000159 3 C 0.546452 -0.045292 4.789089 0.369502 0.564512 -0.026899 4 H -0.045292 -0.008001 0.369502 0.617438 -0.059615 -0.007308 5 C -0.043039 0.006652 0.564512 -0.059615 5.097546 0.362287 6 H 0.005466 -0.000159 -0.026899 -0.007308 0.362287 0.573312 7 C 0.564512 -0.059614 -0.043039 0.006652 -0.030619 0.000390 8 H -0.026899 -0.007308 0.005466 -0.000159 0.000390 -0.000007 9 C -0.013612 0.000600 -0.022228 -0.000100 -0.014202 0.000938 10 H -0.002514 0.000400 0.000449 -0.000006 0.000601 -0.000023 11 H 0.000309 -0.000044 0.000524 0.000006 0.000868 -0.000025 12 C -0.022228 -0.000100 -0.013613 0.000600 0.090650 -0.004599 13 H 0.000524 0.000006 0.000309 -0.000044 -0.008631 0.000387 14 H 0.000449 -0.000006 -0.002514 0.000400 -0.007008 -0.000780 15 H -0.029618 0.005452 -0.013400 -0.000012 0.005839 -0.000092 16 H -0.013401 -0.000012 -0.029618 0.005452 0.370660 -0.043162 7 8 9 10 11 12 1 C 0.564512 -0.026899 -0.013612 -0.002514 0.000309 -0.022228 2 H -0.059614 -0.007308 0.000600 0.000400 -0.000044 -0.000100 3 C -0.043039 0.005466 -0.022228 0.000449 0.000524 -0.013613 4 H 0.006652 -0.000159 -0.000100 -0.000006 0.000006 0.000600 5 C -0.030619 0.000390 -0.014202 0.000601 0.000868 0.090650 6 H 0.000390 -0.000007 0.000938 -0.000023 -0.000025 -0.004599 7 C 5.097548 0.362287 0.090649 -0.007007 -0.008631 -0.014202 8 H 0.362287 0.573313 -0.004599 -0.000780 0.000387 0.000938 9 C 0.090649 -0.004599 5.023111 0.382183 0.376818 0.570244 10 H -0.007007 -0.000780 0.382183 0.553312 -0.042357 -0.034304 11 H -0.008631 0.000387 0.376818 -0.042357 0.570647 -0.038184 12 C -0.014202 0.000938 0.570244 -0.034304 -0.038184 5.023109 13 H 0.000869 -0.000025 -0.038184 0.004827 -0.008124 0.376817 14 H 0.000601 -0.000024 -0.034303 -0.007935 0.004827 0.382183 15 H 0.370660 -0.043163 -0.013436 0.000918 -0.002768 -0.006339 16 H 0.005839 -0.000092 -0.006339 -0.000001 0.000434 -0.013437 13 14 15 16 1 C 0.000524 0.000449 -0.029618 -0.013401 2 H 0.000006 -0.000006 0.005452 -0.000012 3 C 0.000309 -0.002514 -0.013400 -0.029618 4 H -0.000044 0.000400 -0.000012 0.005452 5 C -0.008631 -0.007008 0.005839 0.370660 6 H 0.000387 -0.000780 -0.000092 -0.043162 7 C 0.000869 0.000601 0.370660 0.005839 8 H -0.000025 -0.000024 -0.043163 -0.000092 9 C -0.038184 -0.034303 -0.013436 -0.006339 10 H 0.004827 -0.007935 0.000918 -0.000001 11 H -0.008124 0.004827 -0.002768 0.000434 12 C 0.376817 0.382183 -0.006339 -0.013437 13 H 0.570649 -0.042358 0.000433 -0.002768 14 H -0.042358 0.553314 -0.000001 0.000918 15 H 0.000433 -0.000001 0.564561 0.005142 16 H -0.002768 0.000918 0.005142 0.564561 Mulliken charges: 1 1 C -0.079703 2 H 0.120485 3 C -0.079701 4 H 0.120485 5 C -0.336892 6 H 0.140274 7 C -0.336894 8 H 0.140274 9 C -0.297537 10 H 0.152237 11 H 0.145313 12 C -0.297535 13 H 0.145313 14 H 0.152236 15 H 0.155823 16 H 0.155822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 3 C 0.040784 5 C -0.040796 7 C -0.040798 9 C 0.000013 12 C 0.000014 Electronic spatial extent (au): = 615.1461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3945 Y= 0.0000 Z= 0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6391 YY= -35.6274 ZZ= -36.6993 XY= 0.0001 XZ= -2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9838 YY= 2.0279 ZZ= 0.9559 XY= 0.0001 XZ= -2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6359 YYY= 0.0002 ZZZ= 0.1684 XYY= -1.1131 XXY= 0.0000 XXZ= -1.8803 XZZ= -1.1879 YZZ= 0.0000 YYZ= -1.1638 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1586 YYYY= -313.5597 ZZZZ= -102.6133 XXXY= 0.0002 XXXZ= -16.8053 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -2.7289 ZZZY= -0.0001 XXYY= -122.2789 XXZZ= -82.8101 YYZZ= -71.9619 XXYZ= 0.0001 YYXZ= -4.1407 ZZXY= 0.0001 N-N= 2.239838680939D+02 E-N=-9.900920137704D+02 KE= 2.321594160640D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|MTN113|15-Dec -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,-3.820652445,0. 7145915551,-0.1828245926|H,-4.8634799921,0.7174908053,0.1311602894|C,- 3.0632116549,1.8800619104,0.0368065155|H,-3.5571249753,2.7275599297,0. 5099667658|C,-1.6840090477,1.8887946519,-0.0662258206|H,-1.1222604868, 2.7737214693,0.2228392372|C,-3.2310777537,-0.4916765667,-0.514811869|H ,-3.832363087,-1.3963048929,-0.5629687395|C,-1.8230187067,-0.837982988 2,1.2344649351|H,-2.6539502417,-1.0768639132,1.8886395533|H,-1.3763618 328,-1.6876935038,0.7260310512|C,-1.0769832421,0.3099741579,1.45078896 93|H,-0.0461302874,0.3591725231,1.1117724884|H,-1.323382376,0.97050436 71,2.2744648782|H,-2.3289228796,-0.5191540277,-1.115133424|H,-1.179248 3911,1.2498646627,-0.7817749378||Version=EM64W-G09RevD.01|State=1-A|HF =-234.5438856|RMSD=3.941e-009|RMSF=1.073e-006|Dipole=0.1062328,-0.0834 42,0.0764417|Quadrupole=0.9118012,0.7634432,-1.6752444,0.6792531,-1.54 95441,1.6068635|PG=C01 [X(C6H10)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 17 minutes 6.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 22:58:21 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.820652445,0.7145915551,-0.1828245926 H,0,-4.8634799921,0.7174908053,0.1311602894 C,0,-3.0632116549,1.8800619104,0.0368065155 H,0,-3.5571249753,2.7275599297,0.5099667658 C,0,-1.6840090477,1.8887946519,-0.0662258206 H,0,-1.1222604868,2.7737214693,0.2228392372 C,0,-3.2310777537,-0.4916765667,-0.514811869 H,0,-3.832363087,-1.3963048929,-0.5629687395 C,0,-1.8230187067,-0.8379829882,1.2344649351 H,0,-2.6539502417,-1.0768639132,1.8886395533 H,0,-1.3763618328,-1.6876935038,0.7260310512 C,0,-1.0769832421,0.3099741579,1.4507889693 H,0,-0.0461302874,0.3591725231,1.1117724884 H,0,-1.323382376,0.9705043671,2.2744648782 H,0,-2.3289228796,-0.5191540277,-1.115133424 H,0,-1.1792483911,1.2498646627,-0.7817749378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.2721 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.084 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.2721 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9171 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6659 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 122.0291 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9173 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.029 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.6657 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.0354 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 102.2566 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 120.6507 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 104.4778 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.4965 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 84.6496 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.0353 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.2572 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 120.6515 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 104.4772 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 114.4959 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 84.6493 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 91.3272 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 90.7844 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.1158 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.163 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0547 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.9721 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.117 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 90.7843 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 91.3282 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9721 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0548 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.1619 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0008 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 166.3657 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -166.3645 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 6.5509 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -108.3544 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 160.6245 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 172.818 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 57.9128 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -33.1084 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -172.819 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -57.9134 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 33.1076 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -6.5521 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 108.3534 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -160.6256 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 49.4823 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) 171.7267 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) -73.0816 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 175.2925 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -62.4631 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 52.7286 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -70.7582 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 51.4862 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 166.6779 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) 73.0823 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) -171.7249 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) -49.4807 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -52.7278 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 62.465 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -175.2908 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -166.6764 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -51.4836 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 70.7606 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) -0.0008 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -102.5112 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 103.2317 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -103.2312 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 154.2584 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.0013 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 102.5089 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.0016 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -154.2586 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 -3.820652 0.714592 -0.182825 2 1 0 -4.863480 0.717491 0.131160 3 6 0 -3.063212 1.880062 0.036807 4 1 0 -3.557125 2.727560 0.509967 5 6 0 -1.684009 1.888795 -0.066226 6 1 0 -1.122260 2.773721 0.222839 7 6 0 -3.231078 -0.491677 -0.514812 8 1 0 -3.832363 -1.396305 -0.562969 9 6 0 -1.823019 -0.837983 1.234465 10 1 0 -2.653950 -1.076864 1.888640 11 1 0 -1.376362 -1.687694 0.726031 12 6 0 -1.076983 0.309974 1.450789 13 1 0 -0.046130 0.359173 1.111772 14 1 0 -1.323382 0.970504 2.274465 15 1 0 -2.328923 -0.519154 -1.115133 16 1 0 -1.179248 1.249865 -0.781775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.407223 2.145097 0.000000 4 H 2.145099 2.427022 1.089075 0.000000 5 C 2.440818 3.394105 1.383073 2.131687 0.000000 6 H 3.418464 4.270037 2.144884 2.452170 1.087297 7 C 1.383075 2.131690 2.440821 3.394107 2.874247 8 H 2.144885 2.452172 3.418465 4.270036 3.956521 9 C 2.899955 3.589037 3.218731 4.030523 3.024308 10 H 2.976822 3.345215 3.512861 4.146095 3.682040 11 H 3.545638 4.277707 4.006167 4.929186 3.676083 12 C 3.218715 4.030515 2.899935 3.589007 2.272111 13 H 4.006160 4.929184 3.545622 4.277676 2.531812 14 H 3.512851 4.146090 2.976813 3.345191 2.540107 15 H 2.148624 3.083264 2.760866 3.832830 2.704503 16 H 2.760847 3.832810 2.148614 3.083258 1.083986 6 7 8 9 10 6 H 0.000000 7 C 3.956522 0.000000 8 H 5.035004 1.087297 0.000000 9 C 3.815607 2.272120 2.753172 0.000000 10 H 4.466315 2.540098 2.738810 1.084184 0.000000 11 H 4.496887 2.531821 2.788973 1.086285 1.832213 12 C 2.753173 3.024294 3.815590 1.386063 2.145194 13 H 2.788961 3.676086 4.496890 2.146059 3.076759 14 H 2.738834 3.682029 4.466296 2.145195 2.472041 15 H 3.753563 1.083985 1.826092 2.424501 3.072350 16 H 1.826099 2.704485 3.753546 2.973007 3.836603 11 12 13 14 15 11 H 0.000000 12 C 2.146061 0.000000 13 H 2.471431 1.086283 0.000000 14 H 3.076763 1.084184 1.832199 0.000000 15 H 2.379652 2.973006 3.307825 3.836609 0.000000 16 H 3.307806 2.424499 2.379666 3.072364 2.135956 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 1.322693 -0.703626 -0.289962 2 1 0 1.870327 -1.213530 -1.081277 3 6 0 1.322708 0.703597 -0.289962 4 1 0 1.870342 1.213492 -1.081283 5 6 0 0.446980 1.437117 0.489743 6 1 0 0.394074 2.517498 0.379313 7 6 0 0.446943 -1.437129 0.489736 8 1 0 0.394004 -2.517507 0.379293 9 6 0 -1.576566 -0.693013 -0.227362 10 1 0 -1.473883 -1.236008 -1.160136 11 1 0 -2.075560 -1.235682 0.570467 12 6 0 -1.576532 0.693050 -0.227368 13 1 0 -2.075520 1.235749 0.570441 14 1 0 -1.473844 1.236033 -1.160148 15 1 0 0.126335 -1.067990 1.457192 16 1 0 0.126372 1.067965 1.457194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404400 3.4582266 2.2556037 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9838680939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.15D-08 4.91D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05967 1.07045 Alpha virt. eigenvalues -- 1.11177 1.16085 1.23216 1.28856 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52972 1.60926 1.61227 Alpha virt. eigenvalues -- 1.73962 1.76503 1.82971 1.92178 1.93229 Alpha virt. eigenvalues -- 1.96103 1.97577 1.99285 2.03561 2.05344 Alpha virt. eigenvalues -- 2.09032 2.13053 2.19525 2.19775 2.25199 Alpha virt. eigenvalues -- 2.27784 2.27832 2.43192 2.52853 2.57658 Alpha virt. eigenvalues -- 2.60460 2.60923 2.67121 2.70071 2.87022 Alpha virt. eigenvalues -- 3.04998 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789091 0.369502 0.546452 -0.045292 -0.043039 0.005466 2 H 0.369502 0.617438 -0.045292 -0.008001 0.006652 -0.000159 3 C 0.546452 -0.045292 4.789089 0.369502 0.564512 -0.026899 4 H -0.045292 -0.008001 0.369502 0.617438 -0.059615 -0.007308 5 C -0.043039 0.006652 0.564512 -0.059615 5.097547 0.362287 6 H 0.005466 -0.000159 -0.026899 -0.007308 0.362287 0.573312 7 C 0.564512 -0.059614 -0.043039 0.006652 -0.030619 0.000390 8 H -0.026899 -0.007308 0.005466 -0.000159 0.000390 -0.000007 9 C -0.013612 0.000600 -0.022228 -0.000100 -0.014202 0.000938 10 H -0.002514 0.000400 0.000449 -0.000006 0.000601 -0.000023 11 H 0.000309 -0.000044 0.000524 0.000006 0.000868 -0.000025 12 C -0.022228 -0.000100 -0.013613 0.000600 0.090650 -0.004599 13 H 0.000524 0.000006 0.000309 -0.000044 -0.008631 0.000387 14 H 0.000449 -0.000006 -0.002514 0.000400 -0.007008 -0.000780 15 H -0.029618 0.005452 -0.013400 -0.000012 0.005839 -0.000092 16 H -0.013401 -0.000012 -0.029618 0.005452 0.370660 -0.043162 7 8 9 10 11 12 1 C 0.564512 -0.026899 -0.013612 -0.002514 0.000309 -0.022228 2 H -0.059614 -0.007308 0.000600 0.000400 -0.000044 -0.000100 3 C -0.043039 0.005466 -0.022228 0.000449 0.000524 -0.013613 4 H 0.006652 -0.000159 -0.000100 -0.000006 0.000006 0.000600 5 C -0.030619 0.000390 -0.014202 0.000601 0.000868 0.090650 6 H 0.000390 -0.000007 0.000938 -0.000023 -0.000025 -0.004599 7 C 5.097548 0.362287 0.090649 -0.007007 -0.008631 -0.014202 8 H 0.362287 0.573312 -0.004599 -0.000780 0.000387 0.000938 9 C 0.090649 -0.004599 5.023111 0.382183 0.376818 0.570244 10 H -0.007007 -0.000780 0.382183 0.553312 -0.042357 -0.034304 11 H -0.008631 0.000387 0.376818 -0.042357 0.570647 -0.038184 12 C -0.014202 0.000938 0.570244 -0.034304 -0.038184 5.023109 13 H 0.000869 -0.000025 -0.038184 0.004827 -0.008124 0.376817 14 H 0.000601 -0.000024 -0.034303 -0.007935 0.004827 0.382183 15 H 0.370660 -0.043163 -0.013436 0.000918 -0.002768 -0.006339 16 H 0.005839 -0.000092 -0.006339 -0.000001 0.000434 -0.013437 13 14 15 16 1 C 0.000524 0.000449 -0.029618 -0.013401 2 H 0.000006 -0.000006 0.005452 -0.000012 3 C 0.000309 -0.002514 -0.013400 -0.029618 4 H -0.000044 0.000400 -0.000012 0.005452 5 C -0.008631 -0.007008 0.005839 0.370660 6 H 0.000387 -0.000780 -0.000092 -0.043162 7 C 0.000869 0.000601 0.370660 0.005839 8 H -0.000025 -0.000024 -0.043163 -0.000092 9 C -0.038184 -0.034303 -0.013436 -0.006339 10 H 0.004827 -0.007935 0.000918 -0.000001 11 H -0.008124 0.004827 -0.002768 0.000434 12 C 0.376817 0.382183 -0.006339 -0.013437 13 H 0.570649 -0.042358 0.000433 -0.002768 14 H -0.042358 0.553314 -0.000001 0.000918 15 H 0.000433 -0.000001 0.564561 0.005142 16 H -0.002768 0.000918 0.005142 0.564561 Mulliken charges: 1 1 C -0.079702 2 H 0.120485 3 C -0.079701 4 H 0.120485 5 C -0.336893 6 H 0.140274 7 C -0.336894 8 H 0.140274 9 C -0.297537 10 H 0.152237 11 H 0.145313 12 C -0.297535 13 H 0.145313 14 H 0.152236 15 H 0.155823 16 H 0.155822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 3 C 0.040785 5 C -0.040797 7 C -0.040798 9 C 0.000013 12 C 0.000014 APT charges: 1 1 C -0.060638 2 H 0.005110 3 C -0.060638 4 H 0.005110 5 C 0.067053 6 H 0.002116 7 C 0.067056 8 H 0.002114 9 C -0.008311 10 H -0.005157 11 H 0.004295 12 C -0.008303 13 H 0.004293 14 H -0.005161 15 H -0.004470 16 H -0.004470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055529 3 C -0.055528 5 C 0.064699 7 C 0.064701 9 C -0.009173 12 C -0.009170 Electronic spatial extent (au): = 615.1460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3945 Y= 0.0000 Z= 0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6391 YY= -35.6274 ZZ= -36.6993 XY= 0.0001 XZ= -2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9838 YY= 2.0279 ZZ= 0.9559 XY= 0.0001 XZ= -2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6359 YYY= 0.0002 ZZZ= 0.1684 XYY= -1.1131 XXY= 0.0000 XXZ= -1.8803 XZZ= -1.1879 YZZ= 0.0000 YYZ= -1.1638 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1586 YYYY= -313.5596 ZZZZ= -102.6132 XXXY= 0.0002 XXXZ= -16.8053 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -2.7289 ZZZY= -0.0001 XXYY= -122.2789 XXZZ= -82.8101 YYZZ= -71.9619 XXYZ= 0.0001 YYXZ= -4.1407 ZZXY= 0.0001 N-N= 2.239838680939D+02 E-N=-9.900920166764D+02 KE= 2.321594170207D+02 Exact polarizability: 76.076 0.000 80.742 -6.781 0.000 50.530 Approx polarizability: 130.590 0.001 137.833 -12.364 0.000 74.231 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 --- -526.7011 -9.8620 -1.5375 -0.0006 0.0008 0.0008 Low frequencies --- 7.7213 136.1434 201.5083 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9327677 3.1360849 0.8393451 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 -- -526.7011 136.1425 201.5072 Red. masses -- 8.2211 2.2120 3.8190 Frc consts -- 1.3437 0.0242 0.0914 IR Inten -- 5.7968 0.7833 0.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.03 0.02 -0.04 -0.09 0.05 -0.06 2 1 -0.09 0.01 -0.09 0.04 0.09 -0.08 -0.20 0.04 -0.13 3 6 0.01 0.07 0.02 -0.03 0.02 0.04 0.09 0.05 0.06 4 1 -0.09 -0.01 -0.09 -0.04 0.09 0.08 0.20 0.04 0.13 5 6 0.36 0.12 0.11 -0.10 -0.07 0.05 0.21 0.11 0.11 6 1 0.24 0.10 0.06 -0.11 -0.06 0.13 0.30 0.12 0.16 7 6 0.36 -0.12 0.11 0.10 -0.07 -0.05 -0.21 0.11 -0.11 8 1 0.24 -0.10 0.06 0.11 -0.06 -0.13 -0.30 0.12 -0.16 9 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.13 10 1 0.12 -0.04 0.02 -0.20 -0.19 0.29 -0.09 -0.29 0.19 11 1 0.09 -0.05 0.06 -0.06 0.30 0.34 0.04 -0.01 0.22 12 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.13 13 1 0.09 0.05 0.06 0.06 0.30 -0.34 -0.04 -0.01 -0.22 14 1 0.12 0.04 0.02 0.20 -0.19 -0.29 0.09 -0.29 -0.19 15 1 -0.18 0.04 -0.14 0.10 -0.13 -0.02 0.01 0.05 -0.01 16 1 -0.18 -0.04 -0.14 -0.10 -0.13 0.02 -0.01 0.05 0.01 4 5 6 A A A Frequencies -- 283.8496 375.0114 405.1610 Red. masses -- 2.7344 2.5517 2.9194 Frc consts -- 0.1298 0.2114 0.2824 IR Inten -- 0.3239 0.1110 2.3189 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 2 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 3 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 4 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 5 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.03 6 1 -0.04 0.03 -0.27 0.06 0.20 -0.33 -0.12 0.03 -0.07 7 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.03 8 1 -0.04 -0.03 -0.27 0.06 -0.20 -0.33 0.12 0.03 0.07 9 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 10 1 -0.27 0.00 0.05 0.10 0.01 0.01 -0.35 -0.09 -0.09 11 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 12 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 13 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 14 1 -0.27 0.00 0.05 0.10 -0.01 0.01 0.35 -0.09 0.09 15 1 -0.14 -0.14 -0.16 0.00 -0.47 0.06 -0.28 0.09 -0.13 16 1 -0.14 0.14 -0.16 0.00 0.47 0.06 0.28 0.09 0.13 7 8 9 A A A Frequencies -- 491.0102 590.0396 626.7306 Red. masses -- 2.5057 1.9945 1.0930 Frc consts -- 0.3559 0.4091 0.2530 IR Inten -- 0.6435 0.0112 1.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 3 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 4 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 5 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 6 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 0.02 0.01 0.06 7 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 8 1 0.06 -0.03 -0.09 0.13 -0.04 -0.33 0.02 -0.01 0.06 9 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 10 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 11 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 0.45 0.06 0.25 12 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 -0.08 0.06 -0.07 0.03 -0.01 0.02 0.45 -0.06 0.25 14 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 15 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 -0.02 0.03 0.00 16 1 0.31 -0.09 0.14 0.07 -0.48 -0.21 -0.02 -0.03 0.00 10 11 12 A A A Frequencies -- 695.9831 782.3054 814.9456 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0363 0.4993 0.1779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.00 3 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 4 1 0.37 0.05 0.29 0.12 0.02 0.14 -0.03 0.02 0.00 5 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 6 1 0.32 0.09 0.28 0.43 0.10 0.31 -0.28 -0.03 -0.06 7 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.03 8 1 0.32 -0.09 0.28 -0.43 0.10 -0.31 -0.28 0.03 -0.06 9 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 10 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.34 0.05 0.06 11 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.33 -0.13 0.09 12 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 13 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.33 0.13 0.09 14 1 0.02 0.00 0.01 0.02 0.01 0.03 0.34 -0.05 0.06 15 1 -0.19 0.11 -0.14 0.30 -0.13 0.18 -0.31 0.15 -0.19 16 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.18 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 856.5984 911.2851 949.9812 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7298 IR Inten -- 0.2567 14.1536 17.3425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 2 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 3 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 4 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 5 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 6 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.07 0.13 0.42 7 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 8 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.07 -0.13 0.42 9 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 10 1 0.08 -0.43 0.24 0.35 -0.12 0.11 -0.10 0.04 -0.03 11 1 -0.13 0.43 0.18 0.35 -0.11 0.14 -0.14 0.04 -0.05 12 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 13 1 -0.13 -0.43 0.18 -0.35 -0.11 -0.14 -0.14 -0.04 -0.05 14 1 0.08 0.43 0.24 -0.35 -0.12 -0.11 -0.10 -0.04 -0.03 15 1 -0.07 0.02 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 16 1 -0.07 -0.02 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.3326 984.0173 994.3635 Red. masses -- 1.2903 1.3082 1.1404 Frc consts -- 0.7173 0.7463 0.6643 IR Inten -- 0.1089 2.7778 1.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 -0.01 -0.01 2 1 -0.30 0.07 -0.16 0.26 -0.04 0.19 0.11 0.01 0.06 3 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 -0.01 0.01 4 1 -0.30 -0.07 -0.16 -0.26 -0.04 -0.19 -0.11 0.01 -0.06 5 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 0.04 0.01 0.02 6 1 0.55 -0.03 0.01 0.32 0.04 0.19 -0.15 -0.01 -0.06 7 6 -0.01 0.07 -0.05 0.06 0.00 0.04 -0.04 0.01 -0.02 8 1 0.55 0.03 0.01 -0.32 0.04 -0.19 0.15 -0.01 0.06 9 6 0.00 0.00 0.01 0.05 -0.02 0.04 -0.05 0.01 0.04 10 1 0.11 -0.04 0.05 -0.04 0.07 -0.03 0.54 -0.01 0.12 11 1 0.06 -0.01 0.03 -0.39 0.06 -0.17 -0.27 -0.06 -0.15 12 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 0.05 0.01 -0.04 13 1 0.06 0.01 0.03 0.39 0.06 0.17 0.27 -0.06 0.15 14 1 0.11 0.04 0.05 0.04 0.07 0.03 -0.54 -0.01 -0.12 15 1 -0.19 -0.07 -0.07 -0.20 0.02 -0.07 0.19 -0.05 0.08 16 1 -0.19 0.07 -0.07 0.20 0.02 0.07 -0.19 -0.05 -0.08 19 20 21 A A A Frequencies -- 1012.2420 1016.8723 1110.0333 Red. masses -- 1.1872 1.1259 1.6472 Frc consts -- 0.7167 0.6860 1.1959 IR Inten -- 27.6007 5.1389 1.5837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 1 -0.08 -0.06 -0.01 0.39 -0.08 0.30 0.16 0.55 -0.04 3 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 4 1 -0.08 0.06 -0.01 -0.39 -0.08 -0.30 0.16 -0.55 -0.04 5 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 6 1 -0.08 -0.06 -0.19 0.00 0.03 0.08 -0.15 -0.05 -0.02 7 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 8 1 -0.08 0.06 -0.19 0.00 0.03 -0.08 -0.15 0.05 -0.02 9 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 10 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.03 -0.02 11 1 -0.28 0.09 -0.11 0.22 -0.02 0.10 -0.07 0.03 -0.03 12 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 13 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.10 -0.07 -0.03 -0.03 14 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.03 -0.02 15 1 -0.45 -0.01 -0.14 0.34 -0.11 0.18 0.19 0.25 -0.10 16 1 -0.45 0.01 -0.14 -0.34 -0.11 -0.18 0.19 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.4038 1255.9586 1260.3148 Red. masses -- 1.5289 1.4096 1.7982 Frc consts -- 1.1187 1.3101 1.6829 IR Inten -- 0.4878 0.0463 0.1207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 2 1 0.13 0.32 -0.01 -0.06 -0.10 0.06 -0.09 -0.26 0.15 3 6 0.02 0.08 -0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 4 1 -0.13 0.32 0.01 0.06 -0.10 -0.06 -0.09 0.26 0.15 5 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 6 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 7 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 9 6 0.00 0.00 0.00 -0.04 0.00 0.12 0.02 0.17 0.00 10 1 0.01 0.00 0.00 -0.09 0.44 -0.15 0.00 0.37 -0.10 11 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 12 6 0.00 0.00 0.00 0.04 0.00 -0.12 0.02 -0.17 0.00 13 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 14 1 -0.01 0.00 0.00 0.09 0.44 0.15 0.00 -0.37 -0.10 15 1 0.23 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 16 1 -0.23 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1280.9985 1326.6277 1454.2501 Red. masses -- 1.4688 1.5003 1.2165 Frc consts -- 1.4201 1.5557 1.5158 IR Inten -- 0.2663 1.5367 0.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 0.05 0.06 -0.05 2 1 0.23 0.42 -0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 3 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 -0.05 0.06 0.05 4 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 5 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 6 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 7 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 8 1 0.05 -0.01 0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 9 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 10 1 -0.02 0.10 -0.03 0.08 0.21 -0.05 0.01 0.01 0.00 11 1 0.08 -0.13 0.00 0.05 0.20 0.09 0.01 0.00 0.00 12 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 -0.08 -0.13 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 14 1 0.02 0.10 0.03 0.08 -0.21 -0.05 -0.01 0.01 0.00 15 1 -0.25 -0.27 0.14 -0.19 -0.23 0.11 -0.10 -0.36 0.10 16 1 0.25 -0.27 -0.14 -0.19 0.23 0.11 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.8226 1513.9468 1567.6692 Red. masses -- 1.1082 1.6246 1.4397 Frc consts -- 1.4550 2.1939 2.0846 IR Inten -- 1.1846 6.8900 2.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 3 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 4 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 5 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.05 6 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.09 0.02 -0.25 7 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.05 8 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.09 -0.02 -0.25 9 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 10 1 -0.19 -0.40 0.24 0.08 0.10 -0.06 0.18 0.27 -0.20 11 1 -0.02 -0.38 -0.31 0.02 0.10 0.09 0.03 0.27 0.27 12 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 13 1 0.02 -0.38 0.31 0.02 -0.10 0.09 0.03 -0.27 0.27 14 1 0.19 -0.40 -0.24 0.08 -0.10 -0.06 0.18 -0.27 -0.20 15 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.08 16 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.08 31 32 33 A A A Frequencies -- 1612.9353 1616.7412 3152.3983 Red. masses -- 2.4755 2.3696 1.0816 Frc consts -- 3.7944 3.6492 6.3327 IR Inten -- 1.3013 0.6292 4.0088 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 3 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 4 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 5 6 -0.06 0.08 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 6 1 0.07 0.06 -0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 7 6 -0.06 -0.08 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 8 1 0.07 -0.06 -0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 9 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.12 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 11 1 0.04 -0.22 -0.24 0.01 0.00 0.01 0.02 0.02 -0.03 12 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.22 -0.24 -0.01 0.00 -0.01 -0.02 0.02 0.03 14 1 -0.12 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 15 1 0.06 0.35 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 16 1 0.06 -0.35 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3161.9056 3162.7955 3170.0655 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2048 6.2753 6.2863 IR Inten -- 3.0123 23.4071 26.8787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 2 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.08 0.07 0.12 3 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 4 1 -0.05 -0.05 0.07 -0.19 -0.18 0.28 0.08 0.07 -0.12 5 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 6 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 7 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 8 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 9 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 10 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 11 1 0.24 0.27 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.13 12 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 13 1 -0.24 0.26 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 14 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 15 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 16 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.0667 3177.0943 3238.6137 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4409 6.8868 IR Inten -- 10.4118 7.5749 1.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.09 0.09 0.14 -0.28 0.26 0.40 0.01 -0.01 -0.02 3 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.02 -0.02 6 1 0.00 0.01 0.00 0.01 -0.28 0.03 0.01 -0.16 0.01 7 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.02 0.02 8 1 0.00 -0.01 0.00 0.02 0.28 0.03 -0.01 -0.16 -0.01 9 6 0.02 0.05 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.06 10 1 0.05 -0.20 -0.36 -0.01 0.05 0.09 -0.06 0.27 0.46 11 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 -0.17 -0.19 0.27 12 6 0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 -0.01 0.06 13 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 0.17 -0.19 -0.27 14 1 0.05 0.20 -0.36 -0.01 -0.05 0.09 0.06 0.27 -0.46 15 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 0.06 -0.07 -0.17 16 1 0.01 0.02 -0.04 0.09 0.11 -0.26 -0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.4197 3246.7844 3262.9065 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0054 IR Inten -- 8.1462 15.9389 22.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 6 1 -0.03 0.42 -0.04 0.02 -0.38 0.03 0.00 0.05 0.00 7 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 8 1 -0.03 -0.42 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 9 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 10 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 11 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 12 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 13 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 14 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 15 1 0.17 -0.19 -0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 16 1 0.17 0.19 -0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.79683 521.86899 800.11447 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16597 0.10825 Rotational constants (GHZ): 4.34044 3.45823 2.25560 1 imaginary frequencies ignored. Zero-point vibrational energy 369030.8 (Joules/Mol) 88.20048 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.88 289.92 408.40 539.56 582.94 (Kelvin) 706.45 848.93 901.72 1001.36 1125.56 1172.52 1232.45 1311.13 1366.81 1397.53 1415.78 1430.67 1456.39 1463.05 1597.09 1603.38 1807.04 1813.31 1843.07 1908.72 2092.34 2147.84 2178.23 2255.52 2320.65 2326.13 4535.59 4549.27 4550.55 4561.01 4566.77 4571.12 4659.64 4667.99 4671.39 4694.59 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110983 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.453 18.844 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.119 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.523 1.059 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894063D-51 -51.048632 -117.543819 Total V=0 0.400579D+14 13.602689 31.321348 Vib (Bot) 0.205082D-63 -63.688073 -146.647208 Vib (Bot) 1 0.149508D+01 0.174666 0.402182 Vib (Bot) 2 0.988948D+00 -0.004827 -0.011114 Vib (Bot) 3 0.675954D+00 -0.170083 -0.391630 Vib (Bot) 4 0.483808D+00 -0.315327 -0.726067 Vib (Bot) 5 0.438247D+00 -0.358281 -0.824973 Vib (Bot) 6 0.337386D+00 -0.471874 -1.086529 Vib (Bot) 7 0.255656D+00 -0.592344 -1.363922 Vib (V=0) 0.918856D+01 0.963248 2.217959 Vib (V=0) 1 0.207648D+01 0.317327 0.730672 Vib (V=0) 2 0.160816D+01 0.206329 0.475090 Vib (V=0) 3 0.134078D+01 0.127358 0.293253 Vib (V=0) 4 0.119575D+01 0.077641 0.178775 Vib (V=0) 5 0.116488D+01 0.066280 0.152615 Vib (V=0) 6 0.110318D+01 0.042647 0.098199 Vib (V=0) 7 0.106157D+01 0.025948 0.059748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149157D+06 5.173644 11.912755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001889 -0.000000195 0.000000231 2 1 0.000000268 -0.000000324 -0.000000029 3 6 -0.000000280 -0.000001434 -0.000000073 4 1 -0.000000324 0.000000090 -0.000000702 5 6 0.000000102 -0.000000992 -0.000000663 6 1 0.000000210 -0.000000335 0.000000307 7 6 -0.000000845 0.000000086 -0.000000438 8 1 -0.000000374 0.000000131 0.000000008 9 6 -0.000001799 -0.000001546 -0.000002470 10 1 0.000000674 -0.000000747 0.000000330 11 1 -0.000002899 0.000000462 0.000001027 12 6 0.000003524 0.000002079 0.000001106 13 1 -0.000000284 0.000001762 -0.000000306 14 1 -0.000000823 0.000000036 0.000000430 15 1 0.000000471 0.000000759 0.000000673 16 1 0.000000493 0.000000166 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003935 RMS 0.000000739 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 --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02573 Eigenvalues --- 0.02961 0.02975 0.03369 0.04371 0.04905 Eigenvalues --- 0.04978 0.05162 0.05471 0.05596 0.05757 Eigenvalues --- 0.06091 0.06513 0.07463 0.09212 0.12102 Eigenvalues --- 0.12615 0.14102 0.16768 0.35287 0.35379 Eigenvalues --- 0.35939 0.35968 0.35998 0.36020 0.36191 Eigenvalues --- 0.36643 0.36675 0.36725 0.37554 0.46064 Eigenvalues --- 0.46278 0.50299 Eigenvectors required to have negative eigenvalues: R7 R10 D39 D43 D10 1 -0.58159 -0.58158 -0.18738 0.18738 -0.17757 D13 D7 D16 A18 A12 1 0.17757 -0.15020 0.15020 0.11877 0.11877 Angle between quadratic step and forces= 59.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.65927 0.00000 0.00000 0.00000 0.00000 2.65926 R3 2.61363 0.00000 0.00000 -0.00001 -0.00001 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R6 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R7 4.29367 0.00000 0.00000 0.00001 0.00001 4.29368 R8 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R9 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R10 4.29368 0.00000 0.00000 0.00000 0.00000 4.29368 R11 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R14 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A2 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A3 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A5 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A6 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A7 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A8 1.78471 0.00000 0.00000 0.00000 0.00000 1.78472 A9 2.10575 0.00000 0.00000 0.00001 0.00001 2.10576 A10 1.82348 0.00000 0.00000 -0.00001 -0.00001 1.82348 A11 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A12 1.47741 0.00000 0.00000 -0.00001 -0.00001 1.47740 A13 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A14 1.78472 0.00000 0.00000 -0.00001 -0.00001 1.78472 A15 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A16 1.82347 0.00000 0.00000 0.00000 0.00000 1.82348 A17 1.99833 0.00000 0.00000 0.00001 0.00001 1.99834 A18 1.47741 0.00000 0.00000 -0.00001 -0.00001 1.47740 A19 1.59396 0.00000 0.00000 0.00002 0.00002 1.59399 A20 1.58449 0.00000 0.00000 -0.00003 -0.00003 1.58446 A21 1.90443 0.00000 0.00000 0.00001 0.00001 1.90444 A22 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00996 A23 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A24 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A25 1.90445 0.00000 0.00000 -0.00001 -0.00001 1.90444 A26 1.58449 0.00000 0.00000 -0.00003 -0.00003 1.58446 A27 1.59398 0.00000 0.00000 0.00001 0.00001 1.59399 A28 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A29 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A30 2.00995 0.00000 0.00000 0.00000 0.00000 2.00996 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90363 0.00000 0.00000 -0.00001 -0.00001 2.90362 D3 -2.90361 0.00000 0.00000 -0.00002 -0.00002 -2.90362 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.11433 0.00000 0.00000 0.00000 0.00000 0.11434 D6 -1.89114 0.00000 0.00000 0.00000 0.00000 -1.89114 D7 2.80343 0.00000 0.00000 0.00002 0.00002 2.80344 D8 3.01624 0.00000 0.00000 0.00001 0.00001 3.01625 D9 1.01077 0.00000 0.00000 0.00001 0.00001 1.01078 D10 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D11 -3.01626 0.00000 0.00000 0.00001 0.00001 -3.01625 D12 -1.01078 0.00000 0.00000 0.00000 0.00000 -1.01078 D13 0.57784 0.00000 0.00000 -0.00001 -0.00001 0.57783 D14 -0.11436 0.00000 0.00000 0.00002 0.00002 -0.11434 D15 1.89112 0.00000 0.00000 0.00001 0.00001 1.89114 D16 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D17 0.86363 0.00000 0.00000 -0.00001 -0.00001 0.86361 D18 2.99720 0.00000 0.00000 0.00000 0.00000 2.99719 D19 -1.27551 0.00000 0.00000 0.00000 0.00000 -1.27552 D20 3.05943 0.00000 0.00000 -0.00001 -0.00001 3.05942 D21 -1.09019 0.00000 0.00000 0.00000 0.00000 -1.09019 D22 0.92029 0.00000 0.00000 0.00000 0.00000 0.92029 D23 -1.23496 0.00000 0.00000 -0.00002 -0.00002 -1.23498 D24 0.89860 0.00000 0.00000 -0.00001 -0.00001 0.89859 D25 2.90908 0.00000 0.00000 -0.00001 -0.00001 2.90907 D26 1.27553 0.00000 0.00000 -0.00001 -0.00001 1.27552 D27 -2.99716 0.00000 0.00000 -0.00003 -0.00003 -2.99719 D28 -0.86360 0.00000 0.00000 -0.00001 -0.00001 -0.86362 D29 -0.92027 0.00000 0.00000 -0.00001 -0.00001 -0.92029 D30 1.09022 0.00000 0.00000 -0.00003 -0.00003 1.09019 D31 -3.05940 0.00000 0.00000 -0.00001 -0.00001 -3.05942 D32 -2.90905 0.00000 0.00000 -0.00002 -0.00002 -2.90907 D33 -0.89856 0.00000 0.00000 -0.00004 -0.00004 -0.89859 D34 1.23501 0.00000 0.00000 -0.00002 -0.00002 1.23498 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -1.78916 0.00000 0.00000 0.00005 0.00005 -1.78911 D37 1.80173 0.00000 0.00000 0.00001 0.00001 1.80174 D38 -1.80172 0.00000 0.00000 -0.00002 -0.00002 -1.80174 D39 2.69232 0.00000 0.00000 0.00001 0.00001 2.69233 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 1.78912 0.00000 0.00000 -0.00001 -0.00001 1.78911 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D43 -2.69232 0.00000 0.00000 -0.00001 -0.00001 -2.69233 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.333096D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(5,12) 2.2721 -DE/DX = 0.0 ! ! R8 R(5,16) 1.084 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,9) 2.2721 -DE/DX = 0.0 ! ! R11 R(7,15) 1.084 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0842 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3861 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6659 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.0291 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9173 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.029 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6657 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.0354 -DE/DX = 0.0 ! ! A8 A(3,5,12) 102.2566 -DE/DX = 0.0 ! ! A9 A(3,5,16) 120.6507 -DE/DX = 0.0 ! ! A10 A(6,5,12) 104.4778 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.4965 -DE/DX = 0.0 ! ! A12 A(12,5,16) 84.6496 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.0353 -DE/DX = 0.0 ! ! A14 A(1,7,9) 102.2572 -DE/DX = 0.0 ! ! A15 A(1,7,15) 120.6515 -DE/DX = 0.0 ! ! A16 A(8,7,9) 104.4772 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.4959 -DE/DX = 0.0 ! ! A18 A(9,7,15) 84.6493 -DE/DX = 0.0 ! ! A19 A(7,9,10) 91.3272 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.7844 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.1158 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.163 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0547 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9721 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.117 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.7843 -DE/DX = 0.0 ! ! A27 A(5,12,14) 91.3282 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9721 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0548 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1619 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.3657 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -166.3645 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 6.5509 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -108.3544 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 160.6245 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 172.818 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 57.9128 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -33.1084 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -172.819 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -57.9134 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 33.1076 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -6.5521 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 108.3534 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -160.6256 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 49.4823 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) 171.7267 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) -73.0816 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 175.2925 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -62.4631 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 52.7286 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -70.7582 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 51.4862 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 166.6779 -DE/DX = 0.0 ! ! D26 D(1,7,9,10) 73.0823 -DE/DX = 0.0 ! ! D27 D(1,7,9,11) -171.7249 -DE/DX = 0.0 ! ! D28 D(1,7,9,12) -49.4807 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -52.7278 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 62.465 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -175.2908 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -166.6764 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -51.4836 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 70.7606 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0008 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -102.5112 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 103.2317 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -103.2312 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 154.2584 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0013 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 102.5089 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -0.0016 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -154.2586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H10|MTN113|15-De c-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-3.820652445,0.7145915551,-0.1828 245926|H,-4.8634799921,0.7174908053,0.1311602894|C,-3.0632116549,1.880 0619104,0.0368065155|H,-3.5571249753,2.7275599297,0.5099667658|C,-1.68 40090477,1.8887946519,-0.0662258206|H,-1.1222604868,2.7737214693,0.222 8392372|C,-3.2310777537,-0.4916765667,-0.514811869|H,-3.832363087,-1.3 963048929,-0.5629687395|C,-1.8230187067,-0.8379829882,1.2344649351|H,- 2.6539502417,-1.0768639132,1.8886395533|H,-1.3763618328,-1.6876935038, 0.7260310512|C,-1.0769832421,0.3099741579,1.4507889693|H,-0.0461302874 ,0.3591725231,1.1117724884|H,-1.323382376,0.9705043671,2.2744648782|H, 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 23:01:29 2015.