Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7008. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g .chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38421 -1.41402 0.5125 C -0.38308 1.41454 0.51207 C -1.25483 0.69914 -0.28675 C -1.25534 -0.69831 -0.28654 H -0.08977 -1.04709 1.5077 H -0.2712 2.49841 0.36965 H -1.84289 1.2232 -1.05721 H -1.84334 -1.22217 -1.05718 C 1.45549 -0.69207 -0.25242 C 1.45636 0.69086 -0.25171 H 1.99994 -1.24287 0.52904 H 1.29985 -1.24142 -1.19221 H 1.30192 1.24129 -1.19107 H 2.00157 1.23998 0.53042 H -0.27323 -2.49802 0.37048 H -0.08922 1.04783 1.50749 Add virtual bond connecting atoms C9 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1192 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.382 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.1191 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.2479 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 99.329 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 119.9899 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 88.8865 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 114.749 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 101.6384 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 119.9927 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 99.3481 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 121.242 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 101.6389 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 114.7466 calculate D2E/DX2 analytically ! ! A12 A(10,2,16) 88.879 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.1849 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 119.6459 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 118.3939 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1841 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.6424 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.3938 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.9399 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 90.1527 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 90.8832 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 119.9962 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0069 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 115.2756 calculate D2E/DX2 analytically ! ! A25 A(2,10,9) 109.9466 calculate D2E/DX2 analytically ! ! A26 A(2,10,13) 90.8616 calculate D2E/DX2 analytically ! ! A27 A(2,10,14) 90.1995 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 120.0013 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 119.985 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 115.2794 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 34.6219 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -155.6549 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -59.7737 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 109.9495 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) -169.0939 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) 0.6293 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 51.8888 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 174.0832 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -70.6352 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -69.6181 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 52.5763 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 167.8578 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 175.3256 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) -62.48 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) 52.8015 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 169.0858 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -0.6669 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) 59.7512 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,7) -110.0016 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,4) -34.646 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,7) 155.6012 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,9) -51.786 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,13) 70.7241 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,14) -173.9899 calculate D2E/DX2 analytically ! ! D25 D(6,2,10,9) -175.2326 calculate D2E/DX2 analytically ! ! D26 D(6,2,10,13) -52.7225 calculate D2E/DX2 analytically ! ! D27 D(6,2,10,14) 62.5634 calculate D2E/DX2 analytically ! ! D28 D(16,2,10,9) 69.7151 calculate D2E/DX2 analytically ! ! D29 D(16,2,10,13) -167.7748 calculate D2E/DX2 analytically ! ! D30 D(16,2,10,14) -52.4889 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) 0.0034 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) -169.8446 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) 169.8809 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) 0.0329 calculate D2E/DX2 analytically ! ! D35 D(1,9,10,2) -0.0575 calculate D2E/DX2 analytically ! ! D36 D(1,9,10,13) -103.2375 calculate D2E/DX2 analytically ! ! D37 D(1,9,10,14) 102.2806 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,2) -102.3377 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,13) 154.4822 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,14) 0.0003 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,2) 103.1482 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,13) -0.0318 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,14) -154.5137 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 -0.384210 -1.414018 0.512502 2 6 0 -0.383081 1.414539 0.512072 3 6 0 -1.254833 0.699141 -0.286754 4 6 0 -1.255339 -0.698306 -0.286540 5 1 0 -0.089768 -1.047093 1.507704 6 1 0 -0.271200 2.498409 0.369647 7 1 0 -1.842892 1.223195 -1.057214 8 1 0 -1.843338 -1.222171 -1.057182 9 6 0 1.455495 -0.692070 -0.252424 10 6 0 1.456363 0.690858 -0.251708 11 1 0 1.999943 -1.242866 0.529045 12 1 0 1.299849 -1.241419 -1.192207 13 1 0 1.301920 1.241287 -1.191069 14 1 0 2.001571 1.239977 0.530419 15 1 0 -0.273229 -2.498023 0.370478 16 1 0 -0.089221 1.047830 1.507494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828558 0.000000 3 C 2.421206 1.381980 0.000000 4 C 1.381875 2.421307 1.397447 0.000000 5 H 1.100799 2.671507 2.761665 2.167838 0.000000 6 H 3.916665 1.098898 2.153082 3.408533 3.728093 7 H 3.398037 2.151817 1.101841 2.152051 3.847916 8 H 2.151690 3.398110 2.152054 1.101847 3.111962 9 C 2.119159 2.898726 3.046723 2.711055 2.368951 10 C 2.898660 2.119110 2.711435 3.047018 2.916595 11 H 2.390346 3.569439 3.876917 3.399792 2.315813 12 H 2.402474 3.576442 3.333470 2.764813 3.042748 13 H 3.577127 2.402068 2.765627 3.334631 3.802217 14 H 3.568748 2.391103 3.400653 3.877090 3.249534 15 H 1.098888 3.916665 3.408425 2.152950 1.852604 16 H 2.671652 1.100770 2.167847 2.761771 2.094923 6 7 8 9 10 6 H 0.000000 7 H 2.476352 0.000000 8 H 4.283711 2.445366 0.000000 9 C 3.680707 3.898112 3.436705 0.000000 10 C 2.576392 3.437631 3.898268 1.382929 0.000000 11 H 4.379570 4.833741 4.157806 1.100224 2.155074 12 H 4.346712 3.996169 3.146145 1.099637 2.154700 13 H 2.547724 3.147711 3.997399 2.154648 1.099647 14 H 2.602880 4.159418 4.833836 2.154959 1.100230 15 H 4.996433 4.283645 2.476137 2.576423 3.680702 16 H 1.852564 3.111887 3.848038 2.917312 2.368766 11 12 13 14 15 11 H 0.000000 12 H 1.858182 0.000000 13 H 3.101136 2.482708 0.000000 14 H 2.482844 3.101158 1.858234 0.000000 15 H 2.601514 2.548648 4.347639 4.378692 0.000000 16 H 3.251039 3.802442 3.042193 2.315816 3.728236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384210 -1.414018 0.512502 2 6 0 -0.383081 1.414539 0.512072 3 6 0 -1.254833 0.699141 -0.286754 4 6 0 -1.255339 -0.698306 -0.286540 5 1 0 -0.089768 -1.047093 1.507704 6 1 0 -0.271200 2.498409 0.369647 7 1 0 -1.842892 1.223195 -1.057214 8 1 0 -1.843338 -1.222171 -1.057182 9 6 0 1.455495 -0.692070 -0.252424 10 6 0 1.456363 0.690858 -0.251708 11 1 0 1.999943 -1.242866 0.529045 12 1 0 1.299849 -1.241419 -1.192207 13 1 0 1.301920 1.241287 -1.191069 14 1 0 2.001571 1.239977 0.530419 15 1 0 -0.273229 -2.498023 0.370478 16 1 0 -0.089221 1.047830 1.507494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763250 3.8584797 2.4541806 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6233342586 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= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541194328 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0105 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=19573655. 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= 1.11D-01 1.55D-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= 4.17D-03 1.74D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.80D-05 8.05D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.16D-11 8.61D-07. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.95D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 248 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 -- -10.18911 -10.18910 -10.18317 -10.18258 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80658 -0.73844 -0.71277 -0.61431 Alpha occ. eigenvalues -- -0.57356 -0.50904 -0.48554 -0.46151 -0.41831 Alpha occ. eigenvalues -- -0.40153 -0.39779 -0.36361 -0.35367 -0.33750 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21154 Alpha virt. eigenvalues -- 0.00310 0.02651 0.08946 0.10638 0.13489 Alpha virt. eigenvalues -- 0.13642 0.14418 0.14922 0.17123 0.20232 Alpha virt. eigenvalues -- 0.20238 0.23632 0.24776 0.29434 0.32703 Alpha virt. eigenvalues -- 0.36784 0.42889 0.47526 0.50834 0.51991 Alpha virt. eigenvalues -- 0.56069 0.56469 0.58043 0.61249 0.63513 Alpha virt. eigenvalues -- 0.64128 0.65383 0.68950 0.69744 0.75287 Alpha virt. eigenvalues -- 0.76195 0.81579 0.84576 0.85527 0.85815 Alpha virt. eigenvalues -- 0.86436 0.87622 0.88832 0.92997 0.94782 Alpha virt. eigenvalues -- 0.95457 0.97813 1.02245 1.07181 1.10053 Alpha virt. eigenvalues -- 1.13939 1.18509 1.26407 1.27581 1.40324 Alpha virt. eigenvalues -- 1.46975 1.50328 1.56770 1.64390 1.64836 Alpha virt. eigenvalues -- 1.73136 1.78264 1.79327 1.93901 1.94403 Alpha virt. eigenvalues -- 1.96297 1.96757 2.01136 2.05144 2.06807 Alpha virt. eigenvalues -- 2.09557 2.14006 2.20940 2.21759 2.23268 Alpha virt. eigenvalues -- 2.27591 2.29255 2.44902 2.52517 2.58071 Alpha virt. eigenvalues -- 2.60865 2.61713 2.66853 2.70982 2.87607 Alpha virt. eigenvalues -- 3.05402 4.14006 4.23686 4.27677 4.30715 Alpha virt. eigenvalues -- 4.44652 4.54438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122640 -0.035492 -0.044858 0.532645 0.369177 0.000518 2 C -0.035492 5.122629 0.532609 -0.044835 0.005829 0.361270 3 C -0.044858 0.532609 4.797769 0.589227 -0.013279 -0.027431 4 C 0.532645 -0.044835 0.589227 4.797651 -0.028638 0.005408 5 H 0.369177 0.005829 -0.013279 -0.028638 0.570083 -0.000094 6 H 0.000518 0.361270 -0.027431 0.005408 -0.000094 0.574320 7 H 0.006701 -0.059932 0.369455 -0.043499 -0.000027 -0.006835 8 H -0.059941 0.006698 -0.043500 0.369463 0.004943 -0.000154 9 C 0.135151 -0.021048 -0.033090 -0.027137 -0.021434 0.001571 10 C -0.021040 0.135152 -0.027116 -0.033087 -0.008322 -0.008558 11 H -0.014096 0.001386 0.000971 0.000670 -0.003816 -0.000044 12 H -0.015474 0.001285 0.000700 -0.004245 0.001795 -0.000047 13 H 0.001288 -0.015480 -0.004255 0.000701 -0.000008 -0.001431 14 H 0.001381 -0.014074 0.000673 0.000971 0.000791 0.000300 15 H 0.361264 0.000518 0.005411 -0.027432 -0.040172 -0.000009 16 H 0.005827 0.369186 -0.028648 -0.013267 0.007044 -0.040170 7 8 9 10 11 12 1 C 0.006701 -0.059941 0.135151 -0.021040 -0.014096 -0.015474 2 C -0.059932 0.006698 -0.021048 0.135152 0.001386 0.001285 3 C 0.369455 -0.043500 -0.033090 -0.027116 0.000971 0.000700 4 C -0.043499 0.369463 -0.027137 -0.033087 0.000670 -0.004245 5 H -0.000027 0.004943 -0.021434 -0.008322 -0.003816 0.001795 6 H -0.006835 -0.000154 0.001571 -0.008558 -0.000044 -0.000047 7 H 0.617864 -0.008153 0.000023 0.001088 0.000009 -0.000015 8 H -0.008153 0.617868 0.001086 0.000023 -0.000079 0.000785 9 C 0.000023 0.001086 5.055302 0.538376 0.373472 0.381346 10 C 0.001088 0.000023 0.538376 5.055302 -0.037916 -0.034285 11 H 0.000009 -0.000079 0.373472 -0.037916 0.574318 -0.038589 12 H -0.000015 0.000785 0.381346 -0.034285 -0.038589 0.558404 13 H 0.000781 -0.000015 -0.034286 0.381356 0.004506 -0.008100 14 H -0.000079 0.000009 -0.037926 0.373473 -0.008051 0.004509 15 H -0.000154 -0.006840 -0.008550 0.001571 0.000296 -0.001428 16 H 0.004942 -0.000027 -0.008315 -0.021438 0.000787 -0.000008 13 14 15 16 1 C 0.001288 0.001381 0.361264 0.005827 2 C -0.015480 -0.014074 0.000518 0.369186 3 C -0.004255 0.000673 0.005411 -0.028648 4 C 0.000701 0.000971 -0.027432 -0.013267 5 H -0.000008 0.000791 -0.040172 0.007044 6 H -0.001431 0.000300 -0.000009 -0.040170 7 H 0.000781 -0.000079 -0.000154 0.004942 8 H -0.000015 0.000009 -0.006840 -0.000027 9 C -0.034286 -0.037926 -0.008550 -0.008315 10 C 0.381356 0.373473 0.001571 -0.021438 11 H 0.004506 -0.008051 0.000296 0.000787 12 H -0.008100 0.004509 -0.001428 -0.000008 13 H 0.558393 -0.038584 -0.000047 0.001793 14 H -0.038584 0.574343 -0.000044 -0.003816 15 H -0.000047 -0.000044 0.574326 -0.000094 16 H 0.001793 -0.003816 -0.000094 0.570068 Mulliken charges: 1 1 C -0.345690 2 C -0.345701 3 C -0.074639 4 C -0.074596 5 H 0.156126 6 H 0.141385 7 H 0.117831 8 H 0.117833 9 C -0.294542 10 C -0.294579 11 H 0.146176 12 H 0.153364 13 H 0.153386 14 H 0.146127 15 H 0.141385 16 H 0.156135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048180 2 C -0.048181 3 C 0.043192 4 C 0.043237 9 C 0.004999 10 C 0.004933 APT charges: 1 1 C -0.800094 2 C -0.800223 3 C -0.506488 4 C -0.506234 5 H 0.331727 6 H 0.510980 7 H 0.486416 8 H 0.486325 9 C -0.855782 10 C -0.856006 11 H 0.448021 12 H 0.385192 13 H 0.385321 14 H 0.448063 15 H 0.510981 16 H 0.331801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042613 2 C 0.042558 3 C -0.020072 4 C -0.019909 9 C -0.022569 10 C -0.022622 Electronic spatial extent (au): = 581.8748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4788 Y= -0.0007 Z= 0.0508 Tot= 0.4815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1544 YY= -35.7505 ZZ= -36.9498 XY= 0.0023 XZ= 2.6893 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2028 YY= 2.2011 ZZ= 1.0017 XY= 0.0023 XZ= 2.6893 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8913 YYY= -0.0038 ZZZ= 0.4795 XYY= 1.1873 XXY= 0.0014 XXZ= -1.2469 XZZ= 0.9456 YZZ= -0.0004 YYZ= -1.5390 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5156 YYYY= -310.7191 ZZZZ= -106.8351 XXXY= 0.0083 XXXZ= 16.2759 YYYX= 0.0092 YYYZ= -0.0135 ZZZX= 3.0069 ZZZY= 0.0036 XXYY= -115.3649 XXZZ= -77.2103 YYZZ= -72.4102 XXYZ= -0.0046 YYXZ= 4.6871 ZZXY= 0.0026 N-N= 2.286233342586D+02 E-N=-9.993273733484D+02 KE= 2.321126554894D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.873 0.005 132.876 8.550 -0.006 76.640 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 0.026251551 -0.006296001 0.005118280 2 6 0.026197437 0.006230679 0.005085491 3 6 -0.024487018 -0.010480258 -0.008650743 4 6 -0.024506251 0.010559118 -0.008706479 5 1 -0.006187154 -0.004928585 -0.007846966 6 1 -0.004014768 -0.006751150 0.004191331 7 1 0.006262080 -0.003551999 0.004954532 8 1 0.006235592 0.003552928 0.004977797 9 6 -0.006660406 -0.036633819 0.004383982 10 6 -0.006608370 0.036621119 0.004364825 11 1 0.001098247 0.005227837 -0.009915026 12 1 0.007761805 0.005707754 0.007798568 13 1 0.007762972 -0.005726770 0.007801170 14 1 0.001061362 -0.005202536 -0.009911643 15 1 -0.003998475 0.006749689 0.004190940 16 1 -0.006168603 0.004921994 -0.007836061 ------------------------------------------------------------------- Cartesian Forces: Max 0.036633819 RMS 0.012082405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023464316 RMS 0.005388965 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 --- -0.04509 0.00172 0.00573 0.01282 0.01483 Eigenvalues --- 0.01563 0.01982 0.02481 0.03135 0.03227 Eigenvalues --- 0.03395 0.03427 0.04283 0.04778 0.05274 Eigenvalues --- 0.05390 0.05454 0.05561 0.06154 0.06259 Eigenvalues --- 0.06686 0.07262 0.07613 0.11878 0.12159 Eigenvalues --- 0.13239 0.17001 0.17311 0.32771 0.32783 Eigenvalues --- 0.32806 0.32977 0.33024 0.33091 0.33431 Eigenvalues --- 0.33473 0.33711 0.33734 0.38521 0.46616 Eigenvalues --- 0.46855 0.51952 Eigenvectors required to have negative eigenvalues: R7 R3 D39 D43 D20 1 -0.56433 -0.56426 -0.20126 0.20098 -0.17904 D1 D21 D2 R12 A12 1 0.17891 -0.16400 0.16384 0.12287 0.10662 RFO step: Lambda0=4.635123111D-03 Lambda=-9.24406063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04709107 RMS(Int)= 0.00056900 Iteration 2 RMS(Cart)= 0.00052966 RMS(Int)= 0.00031088 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.01715 0.00000 0.00372 0.00350 2.61486 R2 2.08021 -0.01039 0.00000 -0.02773 -0.02773 2.05247 R3 4.00463 0.00034 0.00000 0.19465 0.19479 4.19942 R4 2.07660 -0.00760 0.00000 -0.01864 -0.01864 2.05796 R5 2.61156 0.01707 0.00000 0.00355 0.00333 2.61490 R6 2.07662 -0.00761 0.00000 -0.01865 -0.01865 2.05796 R7 4.00454 0.00034 0.00000 0.19502 0.19516 4.19970 R8 2.08015 -0.01037 0.00000 -0.02769 -0.02769 2.05246 R9 2.64079 -0.00740 0.00000 0.01076 0.01035 2.65114 R10 2.08218 -0.00849 0.00000 -0.02052 -0.02052 2.06165 R11 2.08219 -0.00850 0.00000 -0.02054 -0.02054 2.06165 R12 2.61336 0.02346 0.00000 0.00699 0.00741 2.62077 R13 2.07912 -0.00911 0.00000 -0.02291 -0.02291 2.05622 R14 2.07801 -0.01062 0.00000 -0.02552 -0.02552 2.05249 R15 2.07803 -0.01062 0.00000 -0.02554 -0.02554 2.05249 R16 2.07913 -0.00912 0.00000 -0.02291 -0.02291 2.05622 A1 2.11618 -0.00161 0.00000 -0.00612 -0.00550 2.11068 A2 1.73362 0.00880 0.00000 0.03040 0.02985 1.76347 A3 2.09422 -0.00118 0.00000 0.00155 0.00052 2.09474 A4 1.55136 -0.00172 0.00000 -0.04550 -0.04552 1.50584 A5 2.00275 -0.00012 0.00000 -0.00079 -0.00048 2.00227 A6 1.77393 -0.00023 0.00000 0.02539 0.02554 1.79947 A7 2.09427 -0.00120 0.00000 0.00149 0.00047 2.09473 A8 1.73395 0.00880 0.00000 0.03027 0.02972 1.76367 A9 2.11607 -0.00160 0.00000 -0.00600 -0.00538 2.11069 A10 1.77393 -0.00023 0.00000 0.02541 0.02556 1.79949 A11 2.00271 -0.00012 0.00000 -0.00076 -0.00044 2.00226 A12 1.55123 -0.00172 0.00000 -0.04561 -0.04563 1.50560 A13 2.11508 -0.00197 0.00000 0.00961 0.00946 2.12453 A14 2.08822 0.00009 0.00000 -0.01227 -0.01250 2.07572 A15 2.06636 0.00156 0.00000 -0.00330 -0.00362 2.06274 A16 2.11506 -0.00198 0.00000 0.00957 0.00942 2.12448 A17 2.08815 0.00010 0.00000 -0.01222 -0.01244 2.07572 A18 2.06636 0.00156 0.00000 -0.00329 -0.00361 2.06275 A19 1.91881 -0.00296 0.00000 -0.01092 -0.01063 1.90818 A20 1.57346 0.00413 0.00000 0.00286 0.00278 1.57624 A21 1.58621 0.00391 0.00000 0.00030 0.00016 1.58637 A22 2.09433 -0.00058 0.00000 0.00360 0.00331 2.09764 A23 2.09452 -0.00093 0.00000 0.00037 0.00058 2.09509 A24 2.01194 -0.00054 0.00000 -0.00048 -0.00048 2.01146 A25 1.91893 -0.00294 0.00000 -0.01100 -0.01071 1.90822 A26 1.58583 0.00390 0.00000 0.00028 0.00014 1.58597 A27 1.57428 0.00411 0.00000 0.00256 0.00247 1.57675 A28 2.09442 -0.00093 0.00000 0.00047 0.00069 2.09511 A29 2.09413 -0.00058 0.00000 0.00371 0.00343 2.09756 A30 2.01201 -0.00054 0.00000 -0.00054 -0.00054 2.01147 D1 0.60427 0.00521 0.00000 -0.02122 -0.02101 0.58326 D2 -2.71669 0.00327 0.00000 -0.06037 -0.06040 -2.77709 D3 -1.04325 0.00213 0.00000 0.01527 0.01588 -1.02737 D4 1.91898 0.00018 0.00000 -0.02388 -0.02351 1.89547 D5 -2.95125 -0.00303 0.00000 -0.03649 -0.03614 -2.98738 D6 0.01098 -0.00498 0.00000 -0.07564 -0.07553 -0.06454 D7 0.90563 -0.00143 0.00000 -0.02387 -0.02370 0.88193 D8 3.03833 -0.00097 0.00000 -0.02125 -0.02137 3.01696 D9 -1.23282 -0.00139 0.00000 -0.02167 -0.02179 -1.25461 D10 -1.21507 -0.00016 0.00000 -0.01179 -0.01148 -1.22655 D11 0.91763 0.00030 0.00000 -0.00917 -0.00915 0.90848 D12 2.92967 -0.00013 0.00000 -0.00960 -0.00957 2.92010 D13 3.06001 0.00035 0.00000 -0.00295 -0.00228 3.05772 D14 -1.09048 0.00081 0.00000 -0.00033 0.00005 -1.09043 D15 0.92156 0.00039 0.00000 -0.00076 -0.00037 0.92119 D16 2.95110 0.00303 0.00000 0.03648 0.03613 2.98723 D17 -0.01164 0.00499 0.00000 0.07589 0.07577 0.06413 D18 1.04286 -0.00213 0.00000 -0.01520 -0.01581 1.02704 D19 -1.91989 -0.00018 0.00000 0.02421 0.02383 -1.89605 D20 -0.60469 -0.00521 0.00000 0.02148 0.02127 -0.58342 D21 2.71575 -0.00326 0.00000 0.06089 0.06092 2.77667 D22 -0.90384 0.00141 0.00000 0.02363 0.02346 -0.88037 D23 1.23437 0.00138 0.00000 0.02153 0.02165 1.25602 D24 -3.03670 0.00095 0.00000 0.02104 0.02116 -3.01553 D25 -3.05839 -0.00035 0.00000 0.00280 0.00213 -3.05626 D26 -0.92018 -0.00038 0.00000 0.00070 0.00032 -0.91987 D27 1.09194 -0.00081 0.00000 0.00021 -0.00017 1.09177 D28 1.21676 0.00016 0.00000 0.01163 0.01132 1.22808 D29 -2.92822 0.00013 0.00000 0.00953 0.00951 -2.91871 D30 -0.91610 -0.00030 0.00000 0.00904 0.00902 -0.90708 D31 0.00006 -0.00001 0.00000 -0.00008 -0.00008 -0.00002 D32 -2.96435 0.00206 0.00000 0.03951 0.03993 -2.92442 D33 2.96498 -0.00207 0.00000 -0.03993 -0.04034 2.92464 D34 0.00057 -0.00001 0.00000 -0.00034 -0.00034 0.00024 D35 -0.00100 0.00000 0.00000 0.00015 0.00015 -0.00085 D36 -1.80183 -0.00245 0.00000 0.00701 0.00686 -1.79497 D37 1.78513 0.00291 0.00000 -0.00215 -0.00224 1.78289 D38 -1.78613 -0.00292 0.00000 0.00208 0.00216 -1.78397 D39 2.69622 -0.00537 0.00000 0.00894 0.00888 2.70510 D40 0.00001 -0.00001 0.00000 -0.00023 -0.00023 -0.00022 D41 1.80028 0.00245 0.00000 -0.00669 -0.00654 1.79373 D42 -0.00056 0.00000 0.00000 0.00017 0.00017 -0.00039 D43 -2.69677 0.00536 0.00000 -0.00900 -0.00894 -2.70571 Item Value Threshold Converged? Maximum Force 0.023464 0.000450 NO RMS Force 0.005389 0.000300 NO Maximum Displacement 0.155099 0.001800 NO RMS Displacement 0.047085 0.001200 NO Predicted change in Energy=-2.348784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422439 -1.428825 0.510800 2 6 0 -0.421396 1.429366 0.510457 3 6 0 -1.306472 0.701937 -0.265580 4 6 0 -1.307001 -0.700986 -0.265410 5 1 0 -0.096233 -1.060968 1.479269 6 1 0 -0.345348 2.508330 0.383829 7 1 0 -1.875755 1.217372 -1.040487 8 1 0 -1.876487 -1.216186 -1.040324 9 6 0 1.526828 -0.694105 -0.263068 10 6 0 1.527707 0.692744 -0.262448 11 1 0 2.050134 -1.241896 0.517986 12 1 0 1.381924 -1.237322 -1.192370 13 1 0 1.383852 1.236983 -1.191312 14 1 0 2.051558 1.239095 0.519251 15 1 0 -0.347261 -2.507896 0.384572 16 1 0 -0.095583 1.061629 1.479097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858191 0.000000 3 C 2.434014 1.383743 0.000000 4 C 1.383727 2.434063 1.402922 0.000000 5 H 1.086122 2.691856 2.759893 2.153938 0.000000 6 H 3.939956 1.089028 2.146753 3.412623 3.741916 7 H 3.394256 2.136710 1.090980 2.145769 3.834932 8 H 2.136692 3.394283 2.145772 1.090980 3.088972 9 C 2.222235 2.983798 3.158564 2.833838 2.409285 10 C 2.983628 2.222385 2.834195 3.158807 2.957409 11 H 2.479640 3.639252 3.957179 3.489505 2.358748 12 H 2.488612 3.641814 3.441967 2.894344 3.058383 13 H 3.642308 2.488362 2.895012 3.442921 3.821418 14 H 3.638479 2.480278 3.490109 3.957211 3.290126 15 H 1.089027 3.939971 3.412595 2.146742 1.831659 16 H 2.691988 1.086116 2.153957 2.760009 2.122597 6 7 8 9 10 6 H 0.000000 7 H 2.457111 0.000000 8 H 4.271372 2.433558 0.000000 9 C 3.765516 3.979409 3.529766 0.000000 10 C 2.687445 3.530457 3.979653 1.386850 0.000000 11 H 4.452025 4.887682 4.224611 1.088103 2.150544 12 H 4.415629 4.081796 3.262024 1.086133 2.147362 13 H 2.662241 3.263153 4.082970 2.147366 1.086130 14 H 2.715595 4.225759 4.887761 2.150495 1.088105 15 H 5.016226 4.271383 2.457107 2.687282 3.765400 16 H 1.831649 3.088944 3.835042 2.958034 2.409176 11 12 13 14 15 11 H 0.000000 12 H 1.836258 0.000000 13 H 3.083905 2.474306 0.000000 14 H 2.480991 3.083942 1.836263 0.000000 15 H 2.714417 2.662928 4.416365 4.451113 0.000000 16 H 3.291514 3.821641 3.057869 2.358604 3.742036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427378 -1.429012 0.500830 2 6 0 -0.427638 1.429179 0.500468 3 6 0 -1.297412 0.701340 -0.292305 4 6 0 -1.297302 -0.701583 -0.292126 5 1 0 -0.119878 -1.061001 1.475342 6 1 0 -0.349682 2.508177 0.375300 7 1 0 -1.852042 1.216511 -1.077941 8 1 0 -1.851662 -1.217047 -1.077758 9 6 0 1.535963 -0.693403 -0.235714 10 6 0 1.536194 0.693446 -0.235097 11 1 0 2.044522 -1.240950 0.555190 12 1 0 1.409065 -1.236691 -1.167605 13 1 0 1.409839 1.237615 -1.166544 14 1 0 2.044784 1.240041 0.556448 15 1 0 -0.349311 -2.508049 0.376075 16 1 0 -0.120198 1.061596 1.475154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3489846 3.5908138 2.3234983 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 225.5963410734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000001 0.008406 -0.000227 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543586250 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.007222893 -0.001214569 -0.001263797 2 6 0.007213790 0.001198672 -0.001260511 3 6 -0.006580269 -0.002574985 -0.000729432 4 6 -0.006576304 0.002596796 -0.000737588 5 1 -0.001393356 -0.000887795 -0.000733736 6 1 -0.001375126 -0.000948135 0.001455978 7 1 0.001380007 -0.000600107 0.000512283 8 1 0.001368087 0.000599073 0.000521757 9 6 -0.002987035 -0.007839277 0.001865469 10 6 -0.002973752 0.007835906 0.001848089 11 1 0.001362199 0.001091817 -0.001989847 12 1 0.002375374 0.000968657 0.000889367 13 1 0.002375129 -0.000974241 0.000887665 14 1 0.001350079 -0.001085318 -0.001986946 15 1 -0.001371274 0.000948999 0.001453737 16 1 -0.001390443 0.000884508 -0.000732488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839277 RMS 0.002918623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005351184 RMS 0.001275762 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 --- -0.04224 0.00172 0.00573 0.01292 0.01483 Eigenvalues --- 0.01627 0.01982 0.02481 0.03123 0.03226 Eigenvalues --- 0.03362 0.03426 0.04191 0.04775 0.05274 Eigenvalues --- 0.05389 0.05443 0.05561 0.06154 0.06207 Eigenvalues --- 0.06568 0.07246 0.07612 0.11872 0.12141 Eigenvalues --- 0.13231 0.16855 0.17308 0.32777 0.32783 Eigenvalues --- 0.32831 0.32977 0.33024 0.33097 0.33431 Eigenvalues --- 0.33516 0.33734 0.33763 0.38358 0.46584 Eigenvalues --- 0.46847 0.51909 Eigenvectors required to have negative eigenvalues: R3 R7 D39 D43 D20 1 -0.57135 -0.57129 -0.19793 0.19766 -0.17578 D1 D21 D2 R12 A12 1 0.17572 -0.15368 0.15364 0.11941 0.11147 RFO step: Lambda0=4.159343288D-04 Lambda=-9.37458260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02332334 RMS(Int)= 0.00016610 Iteration 2 RMS(Cart)= 0.00015070 RMS(Int)= 0.00010430 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61486 0.00428 0.00000 -0.00170 -0.00174 2.61313 R2 2.05247 -0.00137 0.00000 -0.00398 -0.00398 2.04850 R3 4.19942 0.00025 0.00000 0.08296 0.08298 4.28240 R4 2.05796 -0.00120 0.00000 -0.00336 -0.00336 2.05461 R5 2.61490 0.00427 0.00000 -0.00173 -0.00177 2.61313 R6 2.05796 -0.00120 0.00000 -0.00336 -0.00336 2.05460 R7 4.19970 0.00026 0.00000 0.08304 0.08307 4.28277 R8 2.05246 -0.00137 0.00000 -0.00397 -0.00397 2.04849 R9 2.65114 -0.00161 0.00000 0.00714 0.00707 2.65821 R10 2.06165 -0.00137 0.00000 -0.00357 -0.00357 2.05808 R11 2.06165 -0.00137 0.00000 -0.00357 -0.00357 2.05808 R12 2.62077 0.00535 0.00000 -0.00156 -0.00149 2.61928 R13 2.05622 -0.00132 0.00000 -0.00348 -0.00348 2.05273 R14 2.05249 -0.00156 0.00000 -0.00365 -0.00365 2.04884 R15 2.05249 -0.00156 0.00000 -0.00365 -0.00365 2.04884 R16 2.05622 -0.00132 0.00000 -0.00349 -0.00349 2.05273 A1 2.11068 -0.00046 0.00000 -0.00389 -0.00375 2.10693 A2 1.76347 0.00272 0.00000 0.01597 0.01580 1.77927 A3 2.09474 -0.00049 0.00000 -0.00016 -0.00059 2.09415 A4 1.50584 -0.00068 0.00000 -0.02243 -0.02240 1.48344 A5 2.00227 -0.00006 0.00000 -0.00280 -0.00267 1.99961 A6 1.79947 0.00024 0.00000 0.02078 0.02077 1.82024 A7 2.09473 -0.00049 0.00000 -0.00016 -0.00059 2.09414 A8 1.76367 0.00272 0.00000 0.01581 0.01565 1.77932 A9 2.11069 -0.00046 0.00000 -0.00387 -0.00373 2.10697 A10 1.79949 0.00024 0.00000 0.02080 0.02079 1.82028 A11 2.00226 -0.00006 0.00000 -0.00278 -0.00265 1.99961 A12 1.50560 -0.00068 0.00000 -0.02238 -0.02235 1.48325 A13 2.12453 -0.00068 0.00000 0.00485 0.00483 2.12936 A14 2.07572 0.00013 0.00000 -0.00493 -0.00505 2.07067 A15 2.06274 0.00040 0.00000 -0.00466 -0.00481 2.05794 A16 2.12448 -0.00068 0.00000 0.00486 0.00484 2.12932 A17 2.07572 0.00013 0.00000 -0.00491 -0.00503 2.07069 A18 2.06275 0.00040 0.00000 -0.00465 -0.00479 2.05795 A19 1.90818 -0.00072 0.00000 -0.00330 -0.00328 1.90490 A20 1.57624 0.00134 0.00000 0.00637 0.00636 1.58260 A21 1.58637 0.00122 0.00000 0.00511 0.00510 1.59147 A22 2.09764 -0.00036 0.00000 -0.00289 -0.00296 2.09468 A23 2.09509 -0.00030 0.00000 0.00070 0.00076 2.09585 A24 2.01146 -0.00007 0.00000 -0.00111 -0.00114 2.01032 A25 1.90822 -0.00071 0.00000 -0.00337 -0.00335 1.90487 A26 1.58597 0.00122 0.00000 0.00522 0.00521 1.59118 A27 1.57675 0.00133 0.00000 0.00606 0.00606 1.58281 A28 2.09511 -0.00030 0.00000 0.00073 0.00080 2.09590 A29 2.09756 -0.00036 0.00000 -0.00282 -0.00288 2.09468 A30 2.01147 -0.00007 0.00000 -0.00111 -0.00114 2.01033 D1 0.58326 0.00168 0.00000 -0.00581 -0.00577 0.57748 D2 -2.77709 0.00093 0.00000 -0.03149 -0.03151 -2.80860 D3 -1.02737 0.00093 0.00000 0.01194 0.01208 -1.01528 D4 1.89547 0.00018 0.00000 -0.01373 -0.01366 1.88181 D5 -2.98738 -0.00107 0.00000 -0.02498 -0.02487 -3.01225 D6 -0.06454 -0.00182 0.00000 -0.05066 -0.05061 -0.11516 D7 0.88193 -0.00048 0.00000 -0.01416 -0.01417 0.86775 D8 3.01696 -0.00047 0.00000 -0.01538 -0.01548 3.00148 D9 -1.25461 -0.00049 0.00000 -0.01630 -0.01637 -1.27098 D10 -1.22655 0.00001 0.00000 -0.00661 -0.00656 -1.23311 D11 0.90848 0.00002 0.00000 -0.00784 -0.00787 0.90061 D12 2.92010 0.00000 0.00000 -0.00875 -0.00876 2.91134 D13 3.05772 0.00022 0.00000 0.00061 0.00085 3.05858 D14 -1.09043 0.00023 0.00000 -0.00061 -0.00045 -1.09088 D15 0.92119 0.00020 0.00000 -0.00152 -0.00134 0.91984 D16 2.98723 0.00107 0.00000 0.02504 0.02493 3.01217 D17 0.06413 0.00182 0.00000 0.05097 0.05093 0.11507 D18 1.02704 -0.00093 0.00000 -0.01180 -0.01193 1.01511 D19 -1.89605 -0.00018 0.00000 0.01414 0.01407 -1.88199 D20 -0.58342 -0.00168 0.00000 0.00600 0.00595 -0.57747 D21 2.77667 -0.00093 0.00000 0.03193 0.03195 2.80862 D22 -0.88037 0.00047 0.00000 0.01335 0.01336 -0.86701 D23 1.25602 0.00049 0.00000 0.01556 0.01563 1.27165 D24 -3.01553 0.00046 0.00000 0.01464 0.01473 -3.00081 D25 -3.05626 -0.00022 0.00000 -0.00137 -0.00161 -3.05787 D26 -0.91987 -0.00020 0.00000 0.00084 0.00066 -0.91921 D27 1.09177 -0.00023 0.00000 -0.00009 -0.00025 1.09152 D28 1.22808 -0.00001 0.00000 0.00583 0.00578 1.23386 D29 -2.91871 0.00000 0.00000 0.00804 0.00804 -2.91067 D30 -0.90708 -0.00002 0.00000 0.00711 0.00714 -0.89994 D31 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D32 -2.92442 0.00077 0.00000 0.02553 0.02559 -2.89883 D33 2.92464 -0.00078 0.00000 -0.02580 -0.02587 2.89877 D34 0.00024 -0.00001 0.00000 -0.00027 -0.00027 -0.00003 D35 -0.00085 0.00000 0.00000 0.00046 0.00045 -0.00040 D36 -1.79497 -0.00090 0.00000 -0.00419 -0.00422 -1.79919 D37 1.78289 0.00102 0.00000 0.00444 0.00441 1.78730 D38 -1.78397 -0.00102 0.00000 -0.00392 -0.00389 -1.78786 D39 2.70510 -0.00193 0.00000 -0.00856 -0.00857 2.69653 D40 -0.00022 0.00000 0.00000 0.00006 0.00006 -0.00016 D41 1.79373 0.00090 0.00000 0.00500 0.00502 1.79875 D42 -0.00039 0.00000 0.00000 0.00035 0.00035 -0.00004 D43 -2.70571 0.00192 0.00000 0.00898 0.00898 -2.69673 Item Value Threshold Converged? Maximum Force 0.005351 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.079118 0.001800 NO RMS Displacement 0.023287 0.001200 NO Predicted change in Energy=-2.681390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439429 -1.435910 0.507247 2 6 0 -0.438332 1.436400 0.507133 3 6 0 -1.331356 0.703876 -0.253177 4 6 0 -1.331915 -0.702787 -0.253118 5 1 0 -0.096626 -1.067305 1.467306 6 1 0 -0.385060 2.516270 0.392440 7 1 0 -1.892318 1.213870 -1.035064 8 1 0 -1.893300 -1.212417 -1.034938 9 6 0 1.556758 -0.693732 -0.267237 10 6 0 1.557530 0.692328 -0.266945 11 1 0 2.077334 -1.237588 0.515822 12 1 0 1.423791 -1.236931 -1.196078 13 1 0 1.425209 1.236110 -1.195534 14 1 0 2.078589 1.235267 0.516430 15 1 0 -0.387041 -2.515843 0.392736 16 1 0 -0.095804 1.067666 1.467238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872311 0.000000 3 C 2.439767 1.382807 0.000000 4 C 1.382808 2.439794 1.406663 0.000000 5 H 1.084018 2.703189 2.760742 2.149109 0.000000 6 H 3.954221 1.087250 2.144078 3.416960 3.752405 7 H 3.392778 2.131189 1.089091 2.144543 3.832769 8 H 2.131203 3.392809 2.144554 1.089090 3.083880 9 C 2.266146 3.019519 3.208536 2.888722 2.425258 10 C 3.019374 2.266342 2.888941 3.208650 2.973242 11 H 2.524580 3.671358 3.997475 3.535571 2.379164 12 H 2.532292 3.676293 3.499518 2.961149 3.071491 13 H 3.676416 2.532188 2.961412 3.499887 3.835677 14 H 3.670925 2.524962 3.535872 3.997474 3.307199 15 H 1.087250 3.954232 3.416947 2.144082 1.826829 16 H 2.703249 1.084017 2.149130 2.760815 2.134971 6 7 8 9 10 6 H 0.000000 7 H 2.450682 0.000000 8 H 4.267940 2.426288 0.000000 9 C 3.809192 4.015548 3.572296 0.000000 10 C 2.745033 3.572599 4.015731 1.386061 0.000000 11 H 4.491109 4.916608 4.262795 1.086260 2.146509 12 H 4.458907 4.126613 3.321093 1.084201 2.145511 13 H 2.727187 3.321480 4.127176 2.145537 1.084198 14 H 2.779552 4.263296 4.916686 2.146504 1.086261 15 H 5.032114 4.267931 2.450712 2.744814 3.809055 16 H 1.826832 3.083886 3.832840 2.973531 2.425238 11 12 13 14 15 11 H 0.000000 12 H 1.832408 0.000000 13 H 3.077855 2.473041 0.000000 14 H 2.472856 3.077858 1.832410 0.000000 15 H 2.778890 2.727464 4.459148 4.490597 0.000000 16 H 3.307857 3.835830 3.071190 2.379098 3.752454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445279 -1.436139 0.492686 2 6 0 -0.445724 1.436172 0.492517 3 6 0 -1.317805 0.703156 -0.291266 4 6 0 -1.317610 -0.703508 -0.291182 5 1 0 -0.128344 -1.067335 1.461516 6 1 0 -0.389999 2.516069 0.379251 7 1 0 -1.858036 1.212836 -1.087819 8 1 0 -1.857716 -1.213451 -1.087649 9 6 0 1.570411 -0.692898 -0.228426 10 6 0 1.570430 0.693163 -0.228154 11 1 0 2.070258 -1.236462 0.568224 12 1 0 1.462501 -1.236182 -1.160461 13 1 0 1.462574 1.236860 -1.159951 14 1 0 2.070166 1.236394 0.568794 15 1 0 -0.389281 -2.516045 0.379640 16 1 0 -0.128667 1.067636 1.461408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383865 3.4791003 2.2668283 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 224.2395787026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000002 0.003106 -0.000037 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880935 A.U. after 13 cycles NFock= 13 Conv=0.17D-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 0.000668605 -0.000112760 -0.000297887 2 6 0.000669164 0.000107800 -0.000295149 3 6 -0.000614880 -0.000328267 -0.000252016 4 6 -0.000617846 0.000334228 -0.000248085 5 1 -0.000120560 -0.000096791 0.000092998 6 1 -0.000057277 0.000050829 0.000208930 7 1 -0.000159379 0.000013665 0.000111888 8 1 -0.000158593 -0.000013061 0.000111621 9 6 -0.000302534 -0.000615632 0.000299847 10 6 -0.000305943 0.000616779 0.000294216 11 1 0.000279616 0.000059927 -0.000137244 12 1 0.000310708 0.000073914 -0.000026303 13 1 0.000314392 -0.000077390 -0.000028889 14 1 0.000275161 -0.000058235 -0.000135616 15 1 -0.000057447 -0.000050766 0.000208123 16 1 -0.000123188 0.000095760 0.000093567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669164 RMS 0.000287484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699511 RMS 0.000185392 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03933 0.00172 0.00573 0.01301 0.01482 Eigenvalues --- 0.01808 0.01981 0.02480 0.03079 0.03224 Eigenvalues --- 0.03288 0.03424 0.04061 0.04772 0.05274 Eigenvalues --- 0.05387 0.05417 0.05562 0.06091 0.06153 Eigenvalues --- 0.06482 0.07234 0.07610 0.11862 0.12120 Eigenvalues --- 0.13217 0.16689 0.17303 0.32775 0.32783 Eigenvalues --- 0.32831 0.32977 0.33024 0.33097 0.33431 Eigenvalues --- 0.33508 0.33734 0.33754 0.38209 0.46536 Eigenvalues --- 0.46837 0.51870 Eigenvectors required to have negative eigenvalues: R3 R7 D43 D39 D1 1 -0.57587 -0.57574 0.19666 -0.19661 0.17261 D20 D2 D21 R12 A12 1 -0.17257 0.13827 -0.13809 0.11653 0.11548 RFO step: Lambda0=3.071658511D-06 Lambda=-2.91392001D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520171 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00070 0.00000 0.00039 0.00039 2.61352 R2 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R3 4.28240 0.00022 0.00000 0.01062 0.01063 4.29302 R4 2.05461 0.00003 0.00000 0.00010 0.00010 2.05470 R5 2.61313 0.00070 0.00000 0.00041 0.00041 2.61354 R6 2.05460 0.00003 0.00000 0.00010 0.00010 2.05471 R7 4.28277 0.00022 0.00000 0.01019 0.01019 4.29296 R8 2.04849 0.00001 0.00000 0.00009 0.00009 2.04858 R9 2.65821 -0.00009 0.00000 0.00091 0.00091 2.65911 R10 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R11 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R12 2.61928 0.00051 0.00000 -0.00010 -0.00010 2.61918 R13 2.05273 0.00001 0.00000 0.00004 0.00004 2.05277 R14 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R15 2.04884 -0.00005 0.00000 -0.00002 -0.00002 2.04882 R16 2.05273 0.00001 0.00000 0.00004 0.00004 2.05278 A1 2.10693 -0.00004 0.00000 -0.00084 -0.00083 2.10610 A2 1.77927 0.00052 0.00000 0.00432 0.00431 1.78358 A3 2.09415 -0.00006 0.00000 0.00052 0.00050 2.09465 A4 1.48344 -0.00023 0.00000 -0.00462 -0.00462 1.47883 A5 1.99961 -0.00003 0.00000 -0.00127 -0.00127 1.99834 A6 1.82024 -0.00001 0.00000 0.00324 0.00324 1.82347 A7 2.09414 -0.00007 0.00000 0.00051 0.00049 2.09464 A8 1.77932 0.00052 0.00000 0.00429 0.00428 1.78360 A9 2.10697 -0.00004 0.00000 -0.00088 -0.00087 2.10610 A10 1.82028 -0.00001 0.00000 0.00324 0.00323 1.82351 A11 1.99961 -0.00003 0.00000 -0.00129 -0.00128 1.99833 A12 1.48325 -0.00023 0.00000 -0.00443 -0.00443 1.47882 A13 2.12936 -0.00017 0.00000 0.00061 0.00060 2.12997 A14 2.07067 0.00012 0.00000 0.00041 0.00041 2.07108 A15 2.05794 0.00005 0.00000 -0.00023 -0.00023 2.05770 A16 2.12932 -0.00017 0.00000 0.00065 0.00064 2.12996 A17 2.07069 0.00012 0.00000 0.00039 0.00039 2.07108 A18 2.05795 0.00005 0.00000 -0.00024 -0.00024 2.05771 A19 1.90490 -0.00009 0.00000 -0.00034 -0.00034 1.90456 A20 1.58260 0.00018 0.00000 0.00177 0.00177 1.58438 A21 1.59147 0.00018 0.00000 0.00177 0.00177 1.59324 A22 2.09468 -0.00006 0.00000 -0.00072 -0.00072 2.09397 A23 2.09585 -0.00004 0.00000 -0.00031 -0.00031 2.09555 A24 2.01032 0.00000 0.00000 -0.00031 -0.00031 2.01001 A25 1.90487 -0.00009 0.00000 -0.00030 -0.00031 1.90457 A26 1.59118 0.00018 0.00000 0.00202 0.00202 1.59321 A27 1.58281 0.00018 0.00000 0.00165 0.00165 1.58446 A28 2.09590 -0.00004 0.00000 -0.00036 -0.00036 2.09554 A29 2.09468 -0.00006 0.00000 -0.00072 -0.00072 2.09395 A30 2.01033 0.00000 0.00000 -0.00032 -0.00032 2.01001 D1 0.57748 0.00025 0.00000 0.00070 0.00070 0.57819 D2 -2.80860 0.00024 0.00000 0.00446 0.00446 -2.80414 D3 -1.01528 0.00022 0.00000 0.00377 0.00378 -1.01151 D4 1.88181 0.00021 0.00000 0.00754 0.00754 1.88935 D5 -3.01225 -0.00012 0.00000 -0.00371 -0.00371 -3.01596 D6 -0.11516 -0.00013 0.00000 0.00006 0.00006 -0.11510 D7 0.86775 -0.00007 0.00000 -0.00368 -0.00368 0.86407 D8 3.00148 -0.00009 0.00000 -0.00380 -0.00380 2.99768 D9 -1.27098 -0.00008 0.00000 -0.00401 -0.00402 -1.27500 D10 -1.23311 0.00000 0.00000 -0.00203 -0.00202 -1.23514 D11 0.90061 -0.00001 0.00000 -0.00214 -0.00214 0.89847 D12 2.91134 0.00000 0.00000 -0.00236 -0.00236 2.90898 D13 3.05858 0.00009 0.00000 0.00034 0.00035 3.05892 D14 -1.09088 0.00008 0.00000 0.00022 0.00023 -1.09066 D15 0.91984 0.00009 0.00000 0.00001 0.00001 0.91986 D16 3.01217 0.00012 0.00000 0.00383 0.00383 3.01599 D17 0.11507 0.00013 0.00000 0.00011 0.00011 0.11517 D18 1.01511 -0.00022 0.00000 -0.00362 -0.00363 1.01148 D19 -1.88199 -0.00021 0.00000 -0.00734 -0.00735 -1.88934 D20 -0.57747 -0.00025 0.00000 -0.00074 -0.00074 -0.57821 D21 2.80862 -0.00025 0.00000 -0.00447 -0.00446 2.80416 D22 -0.86701 0.00007 0.00000 0.00292 0.00292 -0.86409 D23 1.27165 0.00008 0.00000 0.00331 0.00331 1.27496 D24 -3.00081 0.00009 0.00000 0.00308 0.00309 -2.99772 D25 -3.05787 -0.00009 0.00000 -0.00108 -0.00109 -3.05895 D26 -0.91921 -0.00009 0.00000 -0.00069 -0.00070 -0.91991 D27 1.09152 -0.00008 0.00000 -0.00091 -0.00092 1.09060 D28 1.23386 0.00000 0.00000 0.00126 0.00125 1.23511 D29 -2.91067 0.00000 0.00000 0.00164 0.00164 -2.90903 D30 -0.89994 0.00001 0.00000 0.00142 0.00142 -0.89852 D31 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D32 -2.89883 0.00000 0.00000 -0.00376 -0.00376 -2.90259 D33 2.89877 0.00000 0.00000 0.00384 0.00384 2.90261 D34 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D35 -0.00040 0.00000 0.00000 0.00041 0.00041 0.00002 D36 -1.79919 -0.00014 0.00000 -0.00174 -0.00174 -1.80093 D37 1.78730 0.00013 0.00000 0.00192 0.00192 1.78923 D38 -1.78786 -0.00013 0.00000 -0.00123 -0.00123 -1.78909 D39 2.69653 -0.00028 0.00000 -0.00338 -0.00338 2.69315 D40 -0.00016 0.00000 0.00000 0.00028 0.00028 0.00012 D41 1.79875 0.00014 0.00000 0.00225 0.00225 1.80100 D42 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00006 D43 -2.69673 0.00027 0.00000 0.00376 0.00376 -2.69297 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.019026 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy=-1.304493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441337 -1.437051 0.504311 2 6 0 -0.440064 1.437425 0.504348 3 6 0 -1.335467 0.704157 -0.252834 4 6 0 -1.336076 -0.702986 -0.252864 5 1 0 -0.096165 -1.068638 1.463641 6 1 0 -0.389743 2.517744 0.392062 7 1 0 -1.902055 1.214003 -1.030764 8 1 0 -1.903111 -1.212314 -1.030809 9 6 0 1.562274 -0.693670 -0.266311 10 6 0 1.562866 0.692339 -0.266303 11 1 0 2.082074 -1.236633 0.517913 12 1 0 1.433859 -1.236782 -1.195825 13 1 0 1.434861 1.235565 -1.195808 14 1 0 2.083229 1.234838 0.517872 15 1 0 -0.391916 -2.517405 0.391970 16 1 0 -0.095198 1.068682 1.463663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874477 0.000000 3 C 2.440801 1.383023 0.000000 4 C 1.383013 2.440813 1.407143 0.000000 5 H 1.084060 2.705340 2.761333 2.148830 0.000000 6 H 3.956724 1.087304 2.144617 3.418271 3.754545 7 H 3.393854 2.131644 1.089101 2.144833 3.833243 8 H 2.131638 3.393867 2.144837 1.089101 3.083501 9 C 2.271769 3.024044 3.217298 2.898396 2.425646 10 C 3.024067 2.271736 2.898388 3.217293 2.974245 11 H 2.531394 3.675861 4.005035 3.544380 2.380620 12 H 2.539081 3.681516 3.510789 2.974333 3.072785 13 H 3.681495 2.539020 2.974275 3.510729 3.837456 14 H 3.675950 2.531448 3.544445 4.005102 3.309115 15 H 1.087303 3.956720 3.418263 2.144614 1.826164 16 H 2.705340 1.084062 2.148839 2.761349 2.137320 6 7 8 9 10 6 H 0.000000 7 H 2.451788 0.000000 8 H 4.269447 2.426318 0.000000 9 C 3.815365 4.028050 3.586410 0.000000 10 C 2.752858 3.586393 4.028048 1.386009 0.000000 11 H 4.496784 4.927201 4.275608 1.086282 2.146044 12 H 4.465800 4.142695 3.341137 1.084185 2.145265 13 H 2.737608 3.341066 4.142631 2.145261 1.084186 14 H 2.788775 4.275652 4.927257 2.146038 1.086283 15 H 5.035150 4.269438 2.451789 2.752854 3.815358 16 H 1.826162 3.083508 3.833260 2.974208 2.425612 11 12 13 14 15 11 H 0.000000 12 H 1.832234 0.000000 13 H 3.076928 2.472347 0.000000 14 H 2.471471 3.076904 1.832234 0.000000 15 H 2.788703 2.737617 4.465752 4.496835 0.000000 16 H 3.308993 3.837455 3.072739 2.380688 3.754542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447050 -1.437229 0.490211 2 6 0 -0.446946 1.437248 0.490213 3 6 0 -1.321811 0.703606 -0.290258 4 6 0 -1.321847 -0.703537 -0.290270 5 1 0 -0.127398 -1.068663 1.458285 6 1 0 -0.394126 2.517585 0.379265 7 1 0 -1.867934 1.213211 -1.082844 8 1 0 -1.868001 -1.213107 -1.082859 9 6 0 1.575849 -0.693043 -0.227424 10 6 0 1.575877 0.692967 -0.227432 11 1 0 2.075048 -1.235784 0.570223 12 1 0 1.472166 -1.236218 -1.159983 13 1 0 1.472162 1.236128 -1.159998 14 1 0 2.075198 1.235687 0.570154 15 1 0 -0.394250 -2.517564 0.379235 16 1 0 -0.127301 1.068657 1.458282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390876 3.4608122 2.2568977 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 224.0073529703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000048 0.000067 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543895984 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000055514 0.000016292 -0.000039096 2 6 0.000048802 -0.000021747 -0.000038660 3 6 -0.000079770 -0.000049350 -0.000034174 4 6 -0.000085657 0.000054001 -0.000035581 5 1 -0.000007067 -0.000009708 -0.000010852 6 1 0.000019199 0.000002511 0.000015575 7 1 -0.000029137 0.000013679 0.000033967 8 1 -0.000028330 -0.000012977 0.000033481 9 6 -0.000004928 -0.000037775 0.000059588 10 6 -0.000003056 0.000038027 0.000055777 11 1 0.000026197 -0.000006427 -0.000017054 12 1 0.000027171 0.000012513 -0.000006432 13 1 0.000031674 -0.000013931 -0.000006862 14 1 0.000019973 0.000007512 -0.000014854 15 1 0.000017595 -0.000003007 0.000016640 16 1 -0.000008182 0.000010387 -0.000011461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085657 RMS 0.000032345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129126 RMS 0.000031762 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00174 0.00573 0.01302 0.01482 Eigenvalues --- 0.01768 0.01981 0.02480 0.03075 0.03223 Eigenvalues --- 0.03260 0.03424 0.04019 0.04771 0.05273 Eigenvalues --- 0.05325 0.05387 0.05543 0.05913 0.06152 Eigenvalues --- 0.06459 0.07246 0.07609 0.11864 0.12097 Eigenvalues --- 0.13218 0.16272 0.17302 0.32770 0.32783 Eigenvalues --- 0.32830 0.32977 0.33024 0.33097 0.33431 Eigenvalues --- 0.33510 0.33734 0.33751 0.38098 0.46486 Eigenvalues --- 0.46834 0.51875 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D20 1 -0.57267 -0.57185 0.20235 -0.20089 -0.17199 D1 D2 D21 A12 R12 1 0.17195 0.14088 -0.14057 0.11643 0.11624 RFO step: Lambda0=1.745550820D-08 Lambda=-1.05072966D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107142 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 0.00008 0.00000 0.00009 0.00009 2.61360 R2 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R3 4.29302 0.00003 0.00000 0.00094 0.00094 4.29396 R4 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R5 2.61354 0.00007 0.00000 0.00006 0.00006 2.61360 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 4.29296 0.00003 0.00000 0.00106 0.00106 4.29402 R8 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R9 2.65911 -0.00004 0.00000 0.00005 0.00005 2.65917 R10 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R11 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R12 2.61918 0.00003 0.00000 -0.00004 -0.00004 2.61914 R13 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R15 2.04882 -0.00001 0.00000 0.00001 0.00001 2.04882 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A2 1.78358 0.00013 0.00000 0.00125 0.00125 1.78484 A3 2.09465 -0.00002 0.00000 0.00015 0.00015 2.09480 A4 1.47883 -0.00007 0.00000 -0.00107 -0.00107 1.47776 A5 1.99834 0.00000 0.00000 -0.00020 -0.00020 1.99814 A6 1.82347 -0.00003 0.00000 0.00011 0.00011 1.82358 A7 2.09464 -0.00002 0.00000 0.00018 0.00018 2.09481 A8 1.78360 0.00013 0.00000 0.00122 0.00122 1.78482 A9 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A10 1.82351 -0.00003 0.00000 0.00006 0.00006 1.82358 A11 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A12 1.47882 -0.00007 0.00000 -0.00108 -0.00108 1.47774 A13 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A14 2.07108 0.00002 0.00000 0.00006 0.00006 2.07114 A15 2.05770 0.00003 0.00000 0.00021 0.00021 2.05791 A16 2.12996 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A17 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 A18 2.05771 0.00003 0.00000 0.00020 0.00020 2.05791 A19 1.90456 -0.00003 0.00000 -0.00008 -0.00008 1.90448 A20 1.58438 0.00002 0.00000 0.00015 0.00015 1.58452 A21 1.59324 0.00003 0.00000 0.00033 0.00033 1.59357 A22 2.09397 0.00000 0.00000 0.00013 0.00013 2.09409 A23 2.09555 -0.00001 0.00000 -0.00022 -0.00022 2.09533 A24 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A25 1.90457 -0.00003 0.00000 -0.00010 -0.00010 1.90446 A26 1.59321 0.00003 0.00000 0.00037 0.00037 1.59357 A27 1.58446 0.00002 0.00000 0.00003 0.00003 1.58449 A28 2.09554 -0.00001 0.00000 -0.00020 -0.00020 2.09533 A29 2.09395 0.00000 0.00000 0.00016 0.00016 2.09411 A30 2.01001 0.00000 0.00000 -0.00007 -0.00007 2.00993 D1 0.57819 0.00004 0.00000 0.00038 0.00038 0.57857 D2 -2.80414 0.00004 0.00000 0.00135 0.00135 -2.80279 D3 -1.01151 0.00005 0.00000 0.00093 0.00093 -1.01057 D4 1.88935 0.00004 0.00000 0.00191 0.00191 1.89126 D5 -3.01596 0.00000 0.00000 -0.00020 -0.00020 -3.01616 D6 -0.11510 0.00000 0.00000 0.00078 0.00078 -0.11432 D7 0.86407 -0.00001 0.00000 -0.00068 -0.00068 0.86339 D8 2.99768 -0.00001 0.00000 -0.00050 -0.00050 2.99718 D9 -1.27500 -0.00001 0.00000 -0.00057 -0.00057 -1.27556 D10 -1.23514 0.00000 0.00000 -0.00033 -0.00033 -1.23547 D11 0.89847 0.00000 0.00000 -0.00015 -0.00015 0.89832 D12 2.90898 0.00000 0.00000 -0.00022 -0.00022 2.90876 D13 3.05892 0.00002 0.00000 0.00013 0.00013 3.05905 D14 -1.09066 0.00002 0.00000 0.00031 0.00031 -1.09035 D15 0.91986 0.00002 0.00000 0.00024 0.00024 0.92010 D16 3.01599 0.00000 0.00000 0.00017 0.00017 3.01616 D17 0.11517 0.00000 0.00000 -0.00086 -0.00086 0.11431 D18 1.01148 -0.00005 0.00000 -0.00090 -0.00090 1.01058 D19 -1.88934 -0.00004 0.00000 -0.00193 -0.00193 -1.89127 D20 -0.57821 -0.00004 0.00000 -0.00031 -0.00031 -0.57852 D21 2.80416 -0.00004 0.00000 -0.00134 -0.00134 2.80281 D22 -0.86409 0.00001 0.00000 0.00065 0.00065 -0.86343 D23 1.27496 0.00001 0.00000 0.00056 0.00056 1.27552 D24 -2.99772 0.00001 0.00000 0.00050 0.00050 -2.99722 D25 -3.05895 -0.00002 0.00000 -0.00015 -0.00015 -3.05910 D26 -0.91991 -0.00002 0.00000 -0.00025 -0.00025 -0.92015 D27 1.09060 -0.00002 0.00000 -0.00031 -0.00031 1.09029 D28 1.23511 0.00000 0.00000 0.00030 0.00030 1.23542 D29 -2.90903 0.00000 0.00000 0.00021 0.00021 -2.90882 D30 -0.89852 0.00000 0.00000 0.00015 0.00015 -0.89837 D31 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D32 -2.90259 0.00000 0.00000 -0.00099 -0.00099 -2.90358 D33 2.90261 0.00000 0.00000 0.00096 0.00096 2.90357 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D35 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D36 -1.80093 -0.00002 0.00000 -0.00028 -0.00028 -1.80121 D37 1.78923 0.00001 0.00000 0.00005 0.00005 1.78928 D38 -1.78909 -0.00001 0.00000 -0.00019 -0.00019 -1.78927 D39 2.69315 -0.00002 0.00000 -0.00047 -0.00047 2.69268 D40 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D41 1.80100 0.00001 0.00000 0.00027 0.00027 1.80127 D42 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D43 -2.69297 0.00002 0.00000 0.00031 0.00031 -2.69266 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004302 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-5.166461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441466 -1.437011 0.503527 2 6 0 -0.440229 1.437395 0.503576 3 6 0 -1.336351 0.704179 -0.252864 4 6 0 -1.336962 -0.702992 -0.252884 5 1 0 -0.095804 -1.068575 1.462638 6 1 0 -0.389923 2.517742 0.391526 7 1 0 -1.904332 1.214218 -1.029637 8 1 0 -1.905380 -1.212513 -1.029676 9 6 0 1.563187 -0.693670 -0.265897 10 6 0 1.563793 0.692318 -0.265903 11 1 0 2.082548 -1.236751 0.518538 12 1 0 1.435639 -1.236590 -1.195649 13 1 0 1.436689 1.235344 -1.195652 14 1 0 2.083607 1.234965 0.518531 15 1 0 -0.392114 -2.517397 0.391430 16 1 0 -0.094870 1.068610 1.462660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874406 0.000000 3 C 2.440827 1.383055 0.000000 4 C 1.383059 2.440823 1.407171 0.000000 5 H 1.084030 2.705238 2.761260 2.148752 0.000000 6 H 3.956674 1.087306 2.144755 3.418372 3.754391 7 H 3.394051 2.131701 1.089091 2.144982 3.833190 8 H 2.131702 3.394045 2.144980 1.089090 3.083328 9 C 2.272268 3.024434 3.218924 2.900193 2.425003 10 C 3.024421 2.272299 2.900198 3.218918 2.973694 11 H 2.531990 3.676368 4.006387 3.545847 2.380089 12 H 2.539859 3.681907 3.512742 2.976717 3.072463 13 H 3.681868 2.539886 2.976699 3.512705 3.837067 14 H 3.676367 2.531985 3.545828 4.006375 3.308696 15 H 1.087307 3.956674 3.418369 2.144748 1.826026 16 H 2.705217 1.084029 2.148745 2.761242 2.137185 6 7 8 9 10 6 H 0.000000 7 H 2.452002 0.000000 8 H 4.269804 2.426731 0.000000 9 C 3.815758 4.030759 3.589361 0.000000 10 C 2.753433 3.589368 4.030744 1.385988 0.000000 11 H 4.497272 4.929432 4.277981 1.086283 2.146104 12 H 4.466185 4.146013 3.345226 1.084190 2.145119 13 H 2.738647 3.345209 4.145959 2.145120 1.084189 14 H 2.789264 4.277956 4.929413 2.146112 1.086282 15 H 5.035139 4.269799 2.451986 2.753409 3.815747 16 H 1.826025 3.083326 3.833172 2.973667 2.425014 11 12 13 14 15 11 H 0.000000 12 H 1.832192 0.000000 13 H 3.076823 2.471935 0.000000 14 H 2.471717 3.076826 1.832192 0.000000 15 H 2.789294 2.738606 4.466141 4.497285 0.000000 16 H 3.308656 3.837058 3.072474 2.380087 3.754375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446932 -1.437212 0.489628 2 6 0 -0.447019 1.437194 0.489637 3 6 0 -1.322785 0.703555 -0.289883 4 6 0 -1.322747 -0.703615 -0.289884 5 1 0 -0.126555 -1.068605 1.457412 6 1 0 -0.394307 2.517562 0.378910 7 1 0 -1.870562 1.213323 -1.081208 8 1 0 -1.870493 -1.213409 -1.081214 9 6 0 1.576751 -0.692959 -0.227306 10 6 0 1.576720 0.693029 -0.227331 11 1 0 2.075740 -1.235790 0.570412 12 1 0 1.473728 -1.235950 -1.160052 13 1 0 1.473641 1.235985 -1.160090 14 1 0 2.075662 1.235926 0.570371 15 1 0 -0.394179 -2.517577 0.378882 16 1 0 -0.126605 1.068580 1.457406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403589 3.4578366 2.2553303 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 223.9782222764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000067 -0.000026 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896545 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000002445 0.000007837 -0.000007230 2 6 0.000005466 -0.000007498 -0.000006738 3 6 -0.000012062 0.000000257 0.000003785 4 6 -0.000009997 -0.000000698 0.000004267 5 1 0.000004236 0.000004511 -0.000000337 6 1 0.000005726 0.000000983 -0.000002790 7 1 -0.000001092 0.000001339 0.000000037 8 1 -0.000001165 -0.000001504 -0.000000072 9 6 0.000002020 -0.000002017 0.000005959 10 6 -0.000000587 0.000002246 0.000006120 11 1 -0.000001273 -0.000002827 0.000000901 12 1 -0.000002406 0.000001487 -0.000001483 13 1 -0.000002292 -0.000001092 -0.000001798 14 1 -0.000000012 0.000002245 0.000001096 15 1 0.000006676 -0.000000948 -0.000002197 16 1 0.000004317 -0.000004321 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012062 RMS 0.000004151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018453 RMS 0.000004379 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04126 0.00175 0.00573 0.01339 0.01482 Eigenvalues --- 0.01806 0.01982 0.02480 0.03118 0.03224 Eigenvalues --- 0.03283 0.03424 0.04048 0.04771 0.05238 Eigenvalues --- 0.05273 0.05387 0.05517 0.05837 0.06152 Eigenvalues --- 0.06476 0.07218 0.07609 0.11864 0.12094 Eigenvalues --- 0.13218 0.16059 0.17301 0.32773 0.32783 Eigenvalues --- 0.32832 0.32977 0.33024 0.33097 0.33431 Eigenvalues --- 0.33514 0.33734 0.33762 0.38114 0.46473 Eigenvalues --- 0.46834 0.51870 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D1 1 -0.57114 -0.57107 0.20144 -0.20101 0.17316 D20 D2 D21 R12 A12 1 -0.17291 0.14944 -0.14915 0.11688 0.11450 RFO step: Lambda0=1.020193270D-09 Lambda=-1.63681178D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010630 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61359 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 4.29396 -0.00001 0.00000 0.00010 0.00010 4.29406 R4 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R5 2.61360 0.00000 0.00000 0.00000 0.00000 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 4.29402 -0.00001 0.00000 -0.00003 -0.00003 4.29399 R8 2.04852 0.00000 0.00000 0.00001 0.00001 2.04852 R9 2.65917 0.00000 0.00000 0.00002 0.00002 2.65919 R10 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R11 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.61914 0.00000 0.00000 -0.00002 -0.00002 2.61911 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R16 2.05278 0.00000 0.00000 0.00001 0.00001 2.05278 A1 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10593 A2 1.78484 0.00002 0.00000 0.00014 0.00014 1.78498 A3 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A4 1.47776 -0.00001 0.00000 -0.00017 -0.00017 1.47759 A5 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A6 1.82358 -0.00001 0.00000 -0.00012 -0.00012 1.82346 A7 2.09481 0.00000 0.00000 0.00003 0.00003 2.09484 A8 1.78482 0.00002 0.00000 0.00017 0.00017 1.78498 A9 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A10 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82347 A11 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A12 1.47774 -0.00001 0.00000 -0.00013 -0.00013 1.47761 A13 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12987 A14 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A15 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A16 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12988 A17 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A18 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A19 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A20 1.58452 0.00000 0.00000 -0.00008 -0.00008 1.58445 A21 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A22 2.09409 0.00000 0.00000 0.00006 0.00006 2.09415 A23 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A24 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A25 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A26 1.59357 0.00000 0.00000 0.00000 0.00000 1.59357 A27 1.58449 0.00000 0.00000 -0.00004 -0.00004 1.58445 A28 2.09533 0.00000 0.00000 -0.00003 -0.00003 2.09530 A29 2.09411 0.00000 0.00000 0.00004 0.00004 2.09415 A30 2.00993 0.00000 0.00000 0.00001 0.00001 2.00994 D1 0.57857 0.00000 0.00000 -0.00002 -0.00002 0.57854 D2 -2.80279 0.00000 0.00000 0.00000 0.00000 -2.80279 D3 -1.01057 0.00001 0.00000 0.00009 0.00009 -1.01048 D4 1.89126 0.00000 0.00000 0.00011 0.00011 1.89137 D5 -3.01616 0.00000 0.00000 0.00011 0.00011 -3.01605 D6 -0.11432 0.00000 0.00000 0.00013 0.00013 -0.11420 D7 0.86339 0.00000 0.00000 -0.00006 -0.00006 0.86333 D8 2.99718 0.00000 0.00000 -0.00004 -0.00004 2.99714 D9 -1.27556 0.00000 0.00000 -0.00003 -0.00003 -1.27559 D10 -1.23547 0.00000 0.00000 -0.00002 -0.00002 -1.23549 D11 0.89832 0.00000 0.00000 0.00001 0.00001 0.89833 D12 2.90876 0.00000 0.00000 0.00002 0.00002 2.90878 D13 3.05905 0.00000 0.00000 0.00001 0.00001 3.05906 D14 -1.09035 0.00000 0.00000 0.00003 0.00003 -1.09031 D15 0.92010 0.00000 0.00000 0.00005 0.00005 0.92014 D16 3.01616 0.00000 0.00000 -0.00009 -0.00009 3.01606 D17 0.11431 0.00000 0.00000 -0.00008 -0.00008 0.11422 D18 1.01058 -0.00001 0.00000 -0.00009 -0.00009 1.01049 D19 -1.89127 0.00000 0.00000 -0.00008 -0.00008 -1.89135 D20 -0.57852 0.00000 0.00000 -0.00004 -0.00004 -0.57856 D21 2.80281 0.00000 0.00000 -0.00003 -0.00003 2.80278 D22 -0.86343 0.00000 0.00000 0.00004 0.00004 -0.86339 D23 1.27552 0.00000 0.00000 0.00001 0.00001 1.27553 D24 -2.99722 0.00000 0.00000 0.00002 0.00002 -2.99721 D25 -3.05910 0.00000 0.00000 -0.00002 -0.00002 -3.05913 D26 -0.92015 0.00000 0.00000 -0.00005 -0.00005 -0.92021 D27 1.09029 0.00000 0.00000 -0.00004 -0.00004 1.09025 D28 1.23542 0.00000 0.00000 0.00000 0.00000 1.23542 D29 -2.90882 0.00000 0.00000 -0.00003 -0.00003 -2.90885 D30 -0.89837 0.00000 0.00000 -0.00002 -0.00002 -0.89839 D31 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D32 -2.90358 0.00000 0.00000 0.00001 0.00001 -2.90357 D33 2.90357 0.00000 0.00000 0.00001 0.00001 2.90359 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D36 -1.80121 0.00000 0.00000 0.00003 0.00003 -1.80118 D37 1.78928 0.00000 0.00000 -0.00002 -0.00002 1.78925 D38 -1.78927 0.00000 0.00000 0.00010 0.00010 -1.78917 D39 2.69268 0.00000 0.00000 0.00011 0.00011 2.69279 D40 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D41 1.80127 0.00000 0.00000 -0.00005 -0.00005 1.80122 D42 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D43 -2.69266 0.00000 0.00000 -0.00009 -0.00009 -2.69275 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.673973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,5) 1.084 -DE/DX = 0.0 ! ! R3 R(1,9) 2.2723 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,10) 2.2723 -DE/DX = 0.0 ! ! R8 R(2,16) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4072 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,10) 1.386 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0842 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0863 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.6616 -DE/DX = 0.0 ! ! A2 A(4,1,9) 102.2635 -DE/DX = 0.0 ! ! A3 A(4,1,15) 120.023 -DE/DX = 0.0 ! ! A4 A(5,1,9) 84.6693 -DE/DX = 0.0 ! ! A5 A(5,1,15) 114.485 -DE/DX = 0.0 ! ! A6 A(9,1,15) 104.4835 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0241 -DE/DX = 0.0 ! ! A8 A(3,2,10) 102.2625 -DE/DX = 0.0 ! ! A9 A(3,2,16) 120.6614 -DE/DX = 0.0 ! ! A10 A(6,2,10) 104.4832 -DE/DX = 0.0 ! ! A11 A(6,2,16) 114.4851 -DE/DX = 0.0 ! ! A12 A(10,2,16) 84.6684 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.0346 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.6673 -DE/DX = 0.0 ! ! A15 A(4,3,7) 117.9097 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0347 -DE/DX = 0.0 ! ! A17 A(1,4,8) 118.6671 -DE/DX = 0.0 ! ! A18 A(3,4,8) 117.9096 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.1185 -DE/DX = 0.0 ! ! A20 A(1,9,11) 90.7865 -DE/DX = 0.0 ! ! A21 A(1,9,12) 91.305 -DE/DX = 0.0 ! ! A22 A(10,9,11) 119.9827 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0535 -DE/DX = 0.0 ! ! A24 A(11,9,12) 115.1606 -DE/DX = 0.0 ! ! A25 A(2,10,9) 109.1176 -DE/DX = 0.0 ! ! A26 A(2,10,13) 91.305 -DE/DX = 0.0 ! ! A27 A(2,10,14) 90.7846 -DE/DX = 0.0 ! ! A28 A(9,10,13) 120.0537 -DE/DX = 0.0 ! ! A29 A(9,10,14) 119.9836 -DE/DX = 0.0 ! ! A30 A(13,10,14) 115.1608 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 33.1493 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -160.5879 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -57.9016 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 108.3612 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) -172.8131 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) -6.5503 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 49.4686 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 171.7257 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -73.0844 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -70.7871 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 51.47 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 166.6599 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 175.2706 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) -62.4723 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) 52.7177 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 172.8131 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) 6.5494 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) 57.9022 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) -108.3615 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -33.147 -DE/DX = 0.0 ! ! D21 D(16,2,3,7) 160.5893 -DE/DX = 0.0 ! ! D22 D(3,2,10,9) -49.4712 -DE/DX = 0.0 ! ! D23 D(3,2,10,13) 73.0817 -DE/DX = 0.0 ! ! D24 D(3,2,10,14) -171.7283 -DE/DX = 0.0 ! ! D25 D(6,2,10,9) -175.2738 -DE/DX = 0.0 ! ! D26 D(6,2,10,13) -52.7209 -DE/DX = 0.0 ! ! D27 D(6,2,10,14) 62.4691 -DE/DX = 0.0 ! ! D28 D(16,2,10,9) 70.7841 -DE/DX = 0.0 ! ! D29 D(16,2,10,13) -166.663 -DE/DX = 0.0 ! ! D30 D(16,2,10,14) -51.473 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0006 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -166.3627 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) 166.3624 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) 0.0003 -DE/DX = 0.0 ! ! D35 D(1,9,10,2) 0.0013 -DE/DX = 0.0 ! ! D36 D(1,9,10,13) -103.2019 -DE/DX = 0.0 ! ! D37 D(1,9,10,14) 102.518 -DE/DX = 0.0 ! ! D38 D(11,9,10,2) -102.5179 -DE/DX = 0.0 ! ! D39 D(11,9,10,13) 154.279 -DE/DX = 0.0 ! ! D40 D(11,9,10,14) -0.0012 -DE/DX = 0.0 ! ! D41 D(12,9,10,2) 103.2051 -DE/DX = 0.0 ! ! D42 D(12,9,10,13) 0.0019 -DE/DX = 0.0 ! ! D43 D(12,9,10,14) -154.2782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441466 -1.437011 0.503527 2 6 0 -0.440229 1.437395 0.503576 3 6 0 -1.336351 0.704179 -0.252864 4 6 0 -1.336962 -0.702992 -0.252884 5 1 0 -0.095804 -1.068575 1.462638 6 1 0 -0.389923 2.517742 0.391526 7 1 0 -1.904332 1.214218 -1.029637 8 1 0 -1.905380 -1.212513 -1.029676 9 6 0 1.563187 -0.693670 -0.265897 10 6 0 1.563793 0.692318 -0.265903 11 1 0 2.082548 -1.236751 0.518538 12 1 0 1.435639 -1.236590 -1.195649 13 1 0 1.436689 1.235344 -1.195652 14 1 0 2.083607 1.234965 0.518531 15 1 0 -0.392114 -2.517397 0.391430 16 1 0 -0.094870 1.068610 1.462660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874406 0.000000 3 C 2.440827 1.383055 0.000000 4 C 1.383059 2.440823 1.407171 0.000000 5 H 1.084030 2.705238 2.761260 2.148752 0.000000 6 H 3.956674 1.087306 2.144755 3.418372 3.754391 7 H 3.394051 2.131701 1.089091 2.144982 3.833190 8 H 2.131702 3.394045 2.144980 1.089090 3.083328 9 C 2.272268 3.024434 3.218924 2.900193 2.425003 10 C 3.024421 2.272299 2.900198 3.218918 2.973694 11 H 2.531990 3.676368 4.006387 3.545847 2.380089 12 H 2.539859 3.681907 3.512742 2.976717 3.072463 13 H 3.681868 2.539886 2.976699 3.512705 3.837067 14 H 3.676367 2.531985 3.545828 4.006375 3.308696 15 H 1.087307 3.956674 3.418369 2.144748 1.826026 16 H 2.705217 1.084029 2.148745 2.761242 2.137185 6 7 8 9 10 6 H 0.000000 7 H 2.452002 0.000000 8 H 4.269804 2.426731 0.000000 9 C 3.815758 4.030759 3.589361 0.000000 10 C 2.753433 3.589368 4.030744 1.385988 0.000000 11 H 4.497272 4.929432 4.277981 1.086283 2.146104 12 H 4.466185 4.146013 3.345226 1.084190 2.145119 13 H 2.738647 3.345209 4.145959 2.145120 1.084189 14 H 2.789264 4.277956 4.929413 2.146112 1.086282 15 H 5.035139 4.269799 2.451986 2.753409 3.815747 16 H 1.826025 3.083326 3.833172 2.973667 2.425014 11 12 13 14 15 11 H 0.000000 12 H 1.832192 0.000000 13 H 3.076823 2.471935 0.000000 14 H 2.471717 3.076826 1.832192 0.000000 15 H 2.789294 2.738606 4.466141 4.497285 0.000000 16 H 3.308656 3.837058 3.072474 2.380087 3.754375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446932 -1.437212 0.489628 2 6 0 -0.447019 1.437194 0.489637 3 6 0 -1.322785 0.703555 -0.289883 4 6 0 -1.322747 -0.703615 -0.289884 5 1 0 -0.126555 -1.068605 1.457412 6 1 0 -0.394307 2.517562 0.378910 7 1 0 -1.870562 1.213323 -1.081208 8 1 0 -1.870493 -1.213409 -1.081214 9 6 0 1.576751 -0.692959 -0.227306 10 6 0 1.576720 0.693029 -0.227331 11 1 0 2.075740 -1.235790 0.570412 12 1 0 1.473728 -1.235950 -1.160052 13 1 0 1.473641 1.235985 -1.160090 14 1 0 2.075662 1.235926 0.570371 15 1 0 -0.394179 -2.517577 0.378882 16 1 0 -0.126605 1.068580 1.457406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403589 3.4578366 2.2553303 ********************************************************************** 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 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097598 -0.030612 -0.043048 0.564536 0.370663 0.000390 2 C -0.030612 5.097596 0.564539 -0.043048 0.005834 0.362273 3 C -0.043048 0.564539 4.789065 0.546417 -0.013390 -0.026901 4 C 0.564536 -0.043048 0.546417 4.789075 -0.029609 0.005469 5 H 0.370663 0.005834 -0.013390 -0.029609 0.564542 -0.000092 6 H 0.000390 0.362273 -0.026901 0.005469 -0.000092 0.573355 7 H 0.006654 -0.059616 0.369502 -0.045299 -0.000012 -0.007313 8 H -0.059616 0.006654 -0.045299 0.369502 0.005451 -0.000159 9 C 0.090608 -0.014184 -0.022214 -0.013606 -0.013426 0.000937 10 C -0.014184 0.090605 -0.013604 -0.022216 -0.006330 -0.004592 11 H -0.008620 0.000867 0.000523 0.000309 -0.002764 -0.000025 12 H -0.007007 0.000601 0.000449 -0.002515 0.000917 -0.000024 13 H 0.000601 -0.007005 -0.002514 0.000449 -0.000001 -0.000780 14 H 0.000867 -0.008620 0.000309 0.000523 0.000433 0.000387 15 H 0.362272 0.000390 0.005469 -0.026902 -0.043174 -0.000007 16 H 0.005834 0.370663 -0.029610 -0.013390 0.005132 -0.043175 7 8 9 10 11 12 1 C 0.006654 -0.059616 0.090608 -0.014184 -0.008620 -0.007007 2 C -0.059616 0.006654 -0.014184 0.090605 0.000867 0.000601 3 C 0.369502 -0.045299 -0.022214 -0.013604 0.000523 0.000449 4 C -0.045299 0.369502 -0.013606 -0.022216 0.000309 -0.002515 5 H -0.000012 0.005451 -0.013426 -0.006330 -0.002764 0.000917 6 H -0.007313 -0.000159 0.000937 -0.004592 -0.000025 -0.000024 7 H 0.617455 -0.008006 -0.000100 0.000601 0.000006 -0.000006 8 H -0.008006 0.617455 0.000601 -0.000100 -0.000044 0.000399 9 C -0.000100 0.000601 5.022968 0.570308 0.376824 0.382181 10 C 0.000601 -0.000100 0.570308 5.022969 -0.038180 -0.034305 11 H 0.000006 -0.000044 0.376824 -0.038180 0.570629 -0.042363 12 H -0.000006 0.000399 0.382181 -0.034305 -0.042363 0.553322 13 H 0.000399 -0.000006 -0.034305 0.382180 0.004827 -0.007937 14 H -0.000044 0.000006 -0.038179 0.376824 -0.008120 0.004827 15 H -0.000159 -0.007313 -0.004593 0.000937 0.000387 -0.000780 16 H 0.005451 -0.000012 -0.006330 -0.013424 0.000433 -0.000001 13 14 15 16 1 C 0.000601 0.000867 0.362272 0.005834 2 C -0.007005 -0.008620 0.000390 0.370663 3 C -0.002514 0.000309 0.005469 -0.029610 4 C 0.000449 0.000523 -0.026902 -0.013390 5 H -0.000001 0.000433 -0.043174 0.005132 6 H -0.000780 0.000387 -0.000007 -0.043175 7 H 0.000399 -0.000044 -0.000159 0.005451 8 H -0.000006 0.000006 -0.007313 -0.000012 9 C -0.034305 -0.038179 -0.004593 -0.006330 10 C 0.382180 0.376824 0.000937 -0.013424 11 H 0.004827 -0.008120 0.000387 0.000433 12 H -0.007937 0.004827 -0.000780 -0.000001 13 H 0.553321 -0.042363 -0.000024 0.000917 14 H -0.042363 0.570627 -0.000025 -0.002764 15 H -0.000024 -0.000025 0.573357 -0.000092 16 H 0.000917 -0.002764 -0.000092 0.564542 Mulliken charges: 1 1 C -0.336936 2 C -0.336937 3 C -0.079692 4 C -0.079695 5 H 0.155826 6 H 0.140256 7 H 0.120486 8 H 0.120486 9 C -0.297491 10 C -0.297490 11 H 0.145312 12 H 0.152241 13 H 0.152241 14 H 0.145313 15 H 0.140256 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040855 2 C -0.040856 3 C 0.040794 4 C 0.040791 9 C 0.000062 10 C 0.000063 Electronic spatial extent (au): = 615.1950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= -0.0001 XZ= 2.5891 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9830 YY= 2.0268 ZZ= 0.9562 XY= -0.0001 XZ= 2.5891 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0002 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2067 YYYY= -313.5992 ZZZZ= -102.5965 XXXY= -0.0009 XXXZ= 16.8126 YYYX= -0.0005 YYYZ= 0.0007 ZZZX= 2.7277 ZZZY= -0.0001 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= 0.0002 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782222764D+02 E-N=-9.900808007014D+02 KE= 2.321594476255D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C6H10|LX1311|01-Dec -2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,-0.4414657563,-1.4370105057,0.503526666 9|C,-0.4402288992,1.4373951315,0.503575604|C,-1.3363513492,0.704178904 3,-0.2528635929|C,-1.3369615175,-0.7029918038,-0.2528837731|H,-0.09580 40135,-1.0685748774,1.462637516|H,-0.3899231789,2.5177417214,0.3915257 249|H,-1.9043320641,1.2142176619,-1.0296370981|H,-1.9053803562,-1.2125 134356,-1.0296756922|C,1.5631868063,-0.6936698613,-0.2658973855|C,1.56 37929942,0.6923179065,-0.2659031605|H,2.0825476058,-1.2367509556,0.518 5379315|H,1.4356385955,-1.236590327,-1.1956485711|H,1.4366885071,1.235 3442423,-1.1956524217|H,2.0836066339,1.2349653971,0.518530547|H,-0.392 1139037,-2.5173966916,0.3914299488|H,-0.0948702544,1.0686101829,1.4626 600761||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=3.188e -009|RMSF=4.151e-006|Dipole=0.1550647,-0.0000638,-0.0014675|Quadrupole =-2.1154554,1.5068652,0.6085902,0.0015417,1.9986418,-0.0008377|PG=C01 [X(C6H10)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 14:42:13 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4414657563,-1.4370105057,0.5035266669 C,0,-0.4402288992,1.4373951315,0.503575604 C,0,-1.3363513492,0.7041789043,-0.2528635929 C,0,-1.3369615175,-0.7029918038,-0.2528837731 H,0,-0.0958040135,-1.0685748774,1.462637516 H,0,-0.3899231789,2.5177417214,0.3915257249 H,0,-1.9043320641,1.2142176619,-1.0296370981 H,0,-1.9053803562,-1.2125134356,-1.0296756922 C,0,1.5631868063,-0.6936698613,-0.2658973855 C,0,1.5637929942,0.6923179065,-0.2659031605 H,0,2.0825476058,-1.2367509556,0.5185379315 H,0,1.4356385955,-1.236590327,-1.1956485711 H,0,1.4366885071,1.2353442423,-1.1956524217 H,0,2.0836066339,1.2349653971,0.518530547 H,0,-0.3921139037,-2.5173966916,0.3914299488 H,0,-0.0948702544,1.0686101829,1.4626600761 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.2723 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.2723 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.084 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4072 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.386 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.6616 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 102.2635 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 120.023 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 84.6693 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 114.485 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 104.4835 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.0241 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 102.2625 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 120.6614 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 104.4832 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 114.4851 calculate D2E/DX2 analytically ! ! A12 A(10,2,16) 84.6684 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 122.0346 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 118.6673 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 117.9097 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 122.0347 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 118.6671 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 117.9096 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.1185 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 90.7865 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 91.305 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 119.9827 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0535 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 115.1606 calculate D2E/DX2 analytically ! ! A25 A(2,10,9) 109.1176 calculate D2E/DX2 analytically ! ! A26 A(2,10,13) 91.305 calculate D2E/DX2 analytically ! ! A27 A(2,10,14) 90.7846 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 120.0537 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 119.9836 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 115.1608 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 33.1493 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -160.5879 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -57.9016 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 108.3612 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) -172.8131 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) -6.5503 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 49.4686 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 171.7257 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -73.0844 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -70.7871 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 51.47 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 166.6599 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 175.2706 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) -62.4723 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) 52.7177 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 172.8131 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) 6.5494 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) 57.9022 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,7) -108.3615 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,4) -33.147 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,7) 160.5893 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,9) -49.4712 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,13) 73.0817 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,14) -171.7283 calculate D2E/DX2 analytically ! ! D25 D(6,2,10,9) -175.2738 calculate D2E/DX2 analytically ! ! D26 D(6,2,10,13) -52.7209 calculate D2E/DX2 analytically ! ! D27 D(6,2,10,14) 62.4691 calculate D2E/DX2 analytically ! ! D28 D(16,2,10,9) 70.7841 calculate D2E/DX2 analytically ! ! D29 D(16,2,10,13) -166.663 calculate D2E/DX2 analytically ! ! D30 D(16,2,10,14) -51.473 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.0006 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) -166.3627 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) 166.3624 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) 0.0003 calculate D2E/DX2 analytically ! ! D35 D(1,9,10,2) 0.0013 calculate D2E/DX2 analytically ! ! D36 D(1,9,10,13) -103.2019 calculate D2E/DX2 analytically ! ! D37 D(1,9,10,14) 102.518 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,2) -102.5179 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,13) 154.279 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,14) -0.0012 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,2) 103.2051 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,13) 0.0019 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,14) -154.2782 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441466 -1.437011 0.503527 2 6 0 -0.440229 1.437395 0.503576 3 6 0 -1.336351 0.704179 -0.252864 4 6 0 -1.336962 -0.702992 -0.252884 5 1 0 -0.095804 -1.068575 1.462638 6 1 0 -0.389923 2.517742 0.391526 7 1 0 -1.904332 1.214218 -1.029637 8 1 0 -1.905380 -1.212513 -1.029676 9 6 0 1.563187 -0.693670 -0.265897 10 6 0 1.563793 0.692318 -0.265903 11 1 0 2.082548 -1.236751 0.518538 12 1 0 1.435639 -1.236590 -1.195649 13 1 0 1.436689 1.235344 -1.195652 14 1 0 2.083607 1.234965 0.518531 15 1 0 -0.392114 -2.517397 0.391430 16 1 0 -0.094870 1.068610 1.462660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874406 0.000000 3 C 2.440827 1.383055 0.000000 4 C 1.383059 2.440823 1.407171 0.000000 5 H 1.084030 2.705238 2.761260 2.148752 0.000000 6 H 3.956674 1.087306 2.144755 3.418372 3.754391 7 H 3.394051 2.131701 1.089091 2.144982 3.833190 8 H 2.131702 3.394045 2.144980 1.089090 3.083328 9 C 2.272268 3.024434 3.218924 2.900193 2.425003 10 C 3.024421 2.272299 2.900198 3.218918 2.973694 11 H 2.531990 3.676368 4.006387 3.545847 2.380089 12 H 2.539859 3.681907 3.512742 2.976717 3.072463 13 H 3.681868 2.539886 2.976699 3.512705 3.837067 14 H 3.676367 2.531985 3.545828 4.006375 3.308696 15 H 1.087307 3.956674 3.418369 2.144748 1.826026 16 H 2.705217 1.084029 2.148745 2.761242 2.137185 6 7 8 9 10 6 H 0.000000 7 H 2.452002 0.000000 8 H 4.269804 2.426731 0.000000 9 C 3.815758 4.030759 3.589361 0.000000 10 C 2.753433 3.589368 4.030744 1.385988 0.000000 11 H 4.497272 4.929432 4.277981 1.086283 2.146104 12 H 4.466185 4.146013 3.345226 1.084190 2.145119 13 H 2.738647 3.345209 4.145959 2.145120 1.084189 14 H 2.789264 4.277956 4.929413 2.146112 1.086282 15 H 5.035139 4.269799 2.451986 2.753409 3.815747 16 H 1.826025 3.083326 3.833172 2.973667 2.425014 11 12 13 14 15 11 H 0.000000 12 H 1.832192 0.000000 13 H 3.076823 2.471935 0.000000 14 H 2.471717 3.076826 1.832192 0.000000 15 H 2.789294 2.738606 4.466141 4.497285 0.000000 16 H 3.308656 3.837058 3.072474 2.380087 3.754375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446932 -1.437212 0.489628 2 6 0 -0.447019 1.437194 0.489637 3 6 0 -1.322785 0.703555 -0.289883 4 6 0 -1.322747 -0.703615 -0.289884 5 1 0 -0.126555 -1.068605 1.457412 6 1 0 -0.394307 2.517562 0.378910 7 1 0 -1.870562 1.213323 -1.081208 8 1 0 -1.870493 -1.213409 -1.081214 9 6 0 1.576751 -0.692959 -0.227306 10 6 0 1.576720 0.693029 -0.227331 11 1 0 2.075740 -1.235790 0.570412 12 1 0 1.473728 -1.235950 -1.160052 13 1 0 1.473641 1.235985 -1.160090 14 1 0 2.075662 1.235926 0.570371 15 1 0 -0.394179 -2.517577 0.378882 16 1 0 -0.126605 1.068580 1.457406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403589 3.4578366 2.2553303 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 223.9782222764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 263 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 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097598 -0.030612 -0.043048 0.564536 0.370663 0.000390 2 C -0.030612 5.097597 0.564539 -0.043048 0.005834 0.362273 3 C -0.043048 0.564539 4.789065 0.546417 -0.013390 -0.026901 4 C 0.564536 -0.043048 0.546417 4.789075 -0.029609 0.005469 5 H 0.370663 0.005834 -0.013390 -0.029609 0.564542 -0.000092 6 H 0.000390 0.362273 -0.026901 0.005469 -0.000092 0.573355 7 H 0.006654 -0.059616 0.369502 -0.045299 -0.000012 -0.007313 8 H -0.059616 0.006654 -0.045299 0.369502 0.005451 -0.000159 9 C 0.090608 -0.014184 -0.022214 -0.013606 -0.013426 0.000937 10 C -0.014184 0.090605 -0.013604 -0.022216 -0.006330 -0.004592 11 H -0.008620 0.000867 0.000523 0.000309 -0.002764 -0.000025 12 H -0.007007 0.000601 0.000449 -0.002515 0.000917 -0.000024 13 H 0.000601 -0.007005 -0.002514 0.000449 -0.000001 -0.000780 14 H 0.000867 -0.008620 0.000309 0.000523 0.000433 0.000387 15 H 0.362272 0.000390 0.005469 -0.026902 -0.043174 -0.000007 16 H 0.005834 0.370663 -0.029610 -0.013390 0.005132 -0.043175 7 8 9 10 11 12 1 C 0.006654 -0.059616 0.090608 -0.014184 -0.008620 -0.007007 2 C -0.059616 0.006654 -0.014184 0.090605 0.000867 0.000601 3 C 0.369502 -0.045299 -0.022214 -0.013604 0.000523 0.000449 4 C -0.045299 0.369502 -0.013606 -0.022216 0.000309 -0.002515 5 H -0.000012 0.005451 -0.013426 -0.006330 -0.002764 0.000917 6 H -0.007313 -0.000159 0.000937 -0.004592 -0.000025 -0.000024 7 H 0.617455 -0.008006 -0.000100 0.000601 0.000006 -0.000006 8 H -0.008006 0.617455 0.000601 -0.000100 -0.000044 0.000399 9 C -0.000100 0.000601 5.022968 0.570308 0.376824 0.382181 10 C 0.000601 -0.000100 0.570308 5.022969 -0.038180 -0.034305 11 H 0.000006 -0.000044 0.376824 -0.038180 0.570629 -0.042363 12 H -0.000006 0.000399 0.382181 -0.034305 -0.042363 0.553322 13 H 0.000399 -0.000006 -0.034305 0.382180 0.004827 -0.007937 14 H -0.000044 0.000006 -0.038179 0.376824 -0.008120 0.004827 15 H -0.000159 -0.007313 -0.004593 0.000937 0.000387 -0.000780 16 H 0.005451 -0.000012 -0.006330 -0.013424 0.000433 -0.000001 13 14 15 16 1 C 0.000601 0.000867 0.362272 0.005834 2 C -0.007005 -0.008620 0.000390 0.370663 3 C -0.002514 0.000309 0.005469 -0.029610 4 C 0.000449 0.000523 -0.026902 -0.013390 5 H -0.000001 0.000433 -0.043174 0.005132 6 H -0.000780 0.000387 -0.000007 -0.043175 7 H 0.000399 -0.000044 -0.000159 0.005451 8 H -0.000006 0.000006 -0.007313 -0.000012 9 C -0.034305 -0.038179 -0.004593 -0.006330 10 C 0.382180 0.376824 0.000937 -0.013424 11 H 0.004827 -0.008120 0.000387 0.000433 12 H -0.007937 0.004827 -0.000780 -0.000001 13 H 0.553321 -0.042363 -0.000024 0.000917 14 H -0.042363 0.570627 -0.000025 -0.002764 15 H -0.000024 -0.000025 0.573357 -0.000092 16 H 0.000917 -0.002764 -0.000092 0.564542 Mulliken charges: 1 1 C -0.336936 2 C -0.336937 3 C -0.079692 4 C -0.079695 5 H 0.155826 6 H 0.140256 7 H 0.120486 8 H 0.120486 9 C -0.297490 10 C -0.297490 11 H 0.145311 12 H 0.152241 13 H 0.152241 14 H 0.145313 15 H 0.140256 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040855 2 C -0.040856 3 C 0.040794 4 C 0.040791 9 C 0.000063 10 C 0.000063 APT charges: 1 1 C 0.067084 2 C 0.067073 3 C -0.060610 4 C -0.060623 5 H -0.004469 6 H 0.002055 7 H 0.005071 8 H 0.005071 9 C -0.008331 10 C -0.008337 11 H 0.004331 12 H -0.005117 13 H -0.005117 14 H 0.004335 15 H 0.002053 16 H -0.004468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064668 2 C 0.064660 3 C -0.055539 4 C -0.055552 9 C -0.009117 10 C -0.009120 Electronic spatial extent (au): = 615.1950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= -0.0001 XZ= 2.5891 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9830 YY= 2.0268 ZZ= 0.9562 XY= -0.0001 XZ= 2.5891 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0002 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2067 YYYY= -313.5992 ZZZZ= -102.5965 XXXY= -0.0009 XXXZ= 16.8126 YYYX= -0.0005 YYYZ= 0.0007 ZZZX= 2.7277 ZZZY= -0.0001 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= 0.0002 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782222764D+02 E-N=-9.900807996557D+02 KE= 2.321594473269D+02 Exact polarizability: 76.079 0.000 80.748 6.785 0.000 50.532 Approx polarizability: 130.591 0.000 137.842 12.370 0.000 74.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.0733 -6.3568 -0.0003 0.0005 0.0006 10.3537 Low frequencies --- 19.9081 135.8566 203.7387 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394762 3.0801625 0.8391978 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.0730 135.8010 203.7257 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8001 0.7238 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 0.22 0.12 -0.11 2 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 3 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 4 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 0.10 0.05 -0.06 5 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 6 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 7 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 8 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 0.20 0.04 -0.13 9 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 10 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 11 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 12 1 0.13 0.04 -0.02 0.21 -0.20 0.29 0.08 -0.29 0.18 13 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 14 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.21 15 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 0.31 0.13 -0.15 16 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 4 5 6 A A A Frequencies -- 284.4902 377.0834 404.7226 Red. masses -- 2.7210 2.5727 2.8930 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3295 0.1091 2.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 2 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 4 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 5 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 6 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 7 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 8 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 9 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 10 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 11 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 12 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 13 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 14 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 15 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 16 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.4899 591.2452 624.0576 Red. masses -- 2.5094 2.0017 1.0936 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6238 0.0140 1.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 -0.03 0.07 -0.06 0.00 0.00 -0.02 2 6 -0.08 -0.02 0.09 0.03 0.07 0.06 0.00 0.00 -0.02 3 6 0.14 0.00 -0.14 0.10 -0.11 0.11 -0.02 0.00 -0.01 4 6 -0.14 0.00 0.14 -0.10 -0.11 -0.11 -0.02 0.00 -0.01 5 1 0.31 -0.09 -0.14 -0.08 0.48 -0.21 -0.02 -0.02 0.00 6 1 0.06 -0.03 0.09 -0.12 0.04 -0.33 0.02 -0.01 -0.06 7 1 0.40 -0.04 -0.34 0.21 -0.02 0.10 -0.04 0.01 0.00 8 1 -0.40 -0.04 0.34 -0.21 -0.02 -0.10 -0.04 -0.01 0.00 9 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 10 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 11 1 -0.08 0.06 0.07 -0.02 0.01 0.02 0.44 -0.06 -0.24 12 1 -0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 0.07 13 1 0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 0.07 14 1 0.08 0.06 -0.07 0.02 0.01 -0.02 0.44 0.06 -0.24 15 1 -0.06 -0.03 -0.09 0.12 0.04 0.33 0.02 0.01 -0.06 16 1 -0.31 -0.09 0.14 0.08 0.48 0.21 -0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8175 782.4829 815.1859 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2129 0.5110 0.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 2 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.02 3 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 4 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 5 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 -0.31 -0.15 0.19 6 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 -0.27 0.04 0.06 7 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 -0.01 8 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 -0.01 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 10 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 11 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.34 0.14 -0.09 12 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 13 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 14 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 15 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.27 -0.04 0.06 16 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 855.3022 910.3243 951.5927 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7339 IR Inten -- 0.2461 13.8308 17.0504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 3 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 4 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 5 1 0.07 0.03 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 6 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 7 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 8 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 9 6 -0.01 0.01 -0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 10 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 11 1 0.12 0.43 0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 12 1 -0.08 -0.43 0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 13 1 -0.08 0.43 0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 14 1 0.12 -0.43 0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 15 1 0.08 0.01 -0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 16 1 0.07 -0.03 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5044 984.5773 992.4249 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8196 2.0136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 2 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 3 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 4 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 5 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 0.19 0.05 -0.08 6 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.15 0.01 0.05 7 1 -0.30 0.07 0.16 -0.25 0.04 0.19 -0.12 -0.01 0.06 8 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 0.12 -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 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 -0.01 0.04 11 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 -0.29 0.06 0.16 12 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 13 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 14 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 0.29 0.06 -0.16 15 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.15 0.01 -0.05 16 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1010.9636 1016.8154 1110.3286 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8545 5.3499 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 0.07 -0.03 0.05 2 6 0.06 0.02 -0.03 0.02 -0.02 0.00 0.07 0.03 0.05 3 6 -0.01 0.01 0.01 0.04 0.01 -0.04 -0.08 0.10 -0.07 4 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 -0.08 -0.10 -0.07 5 1 -0.45 0.02 0.13 0.34 0.11 -0.18 0.18 -0.25 0.10 6 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 -0.15 0.05 0.01 7 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 0.16 0.55 0.04 8 1 -0.08 0.07 0.01 0.39 0.08 -0.31 0.16 -0.55 0.04 9 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.00 10 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 0.01 0.00 11 1 -0.28 -0.09 0.11 0.22 0.03 -0.10 -0.08 -0.04 0.03 12 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 -0.05 -0.04 0.02 13 1 -0.30 0.13 0.09 0.13 0.02 -0.03 -0.05 0.04 0.02 14 1 -0.28 0.09 0.11 -0.22 0.02 0.10 -0.08 0.04 0.03 15 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 -0.15 -0.05 0.01 16 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 0.18 0.25 0.10 22 23 24 A A A Frequencies -- 1114.6107 1255.4656 1260.4791 Red. masses -- 1.5296 1.4108 1.7932 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4954 0.0408 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 2 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 3 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 4 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 5 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 6 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 7 1 -0.12 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 8 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 9 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 10 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 11 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 12 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 13 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 14 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 15 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 16 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.3547 1326.9205 1454.9716 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5595 1.5188 IR Inten -- 0.2767 1.5203 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 2 6 0.06 0.00 0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 3 6 -0.05 0.02 -0.08 0.05 0.01 0.06 0.05 0.06 0.06 4 6 0.05 0.02 0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 5 1 -0.25 0.27 -0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 6 1 -0.05 0.01 0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 7 1 -0.23 -0.42 -0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 8 1 0.23 -0.42 0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 9 6 -0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 11 1 0.08 0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 12 1 -0.02 -0.09 0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 13 1 0.02 -0.09 -0.03 0.08 0.21 0.05 0.01 0.00 0.00 14 1 -0.08 0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 15 1 0.05 0.01 -0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 16 1 0.25 0.27 0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4567 1514.3547 1567.9458 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1757 6.8588 2.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 2 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 3 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 4 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 5 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 6 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.25 7 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 8 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 9 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 10 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 11 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 12 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 13 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 14 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 15 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.25 16 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 31 32 33 A A A Frequencies -- 1613.4665 1617.2682 3152.8308 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6447 6.3343 IR Inten -- 1.3568 0.6245 4.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.10 0.10 -0.10 0.00 -0.01 0.00 2 6 -0.06 -0.09 -0.06 0.10 0.10 0.10 0.00 -0.01 0.00 3 6 0.06 0.16 0.04 -0.11 -0.10 -0.11 -0.03 0.03 -0.04 4 6 0.06 -0.16 0.04 0.11 -0.10 0.11 0.03 0.03 0.04 5 1 0.06 -0.36 0.07 0.06 -0.38 0.03 -0.02 -0.03 -0.06 6 1 0.07 -0.07 0.21 -0.16 0.08 -0.33 0.01 0.20 -0.02 7 1 -0.10 -0.14 -0.05 0.09 0.37 0.04 0.34 -0.31 0.49 8 1 -0.10 0.15 -0.05 -0.09 0.37 -0.04 -0.34 -0.31 -0.49 9 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.21 0.23 0.01 0.00 -0.01 0.02 -0.02 0.03 12 1 -0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 13 1 -0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 14 1 0.04 -0.21 0.23 -0.01 0.00 0.01 -0.02 -0.02 -0.03 15 1 0.07 0.07 0.22 0.16 0.08 0.33 -0.01 0.20 0.02 16 1 0.06 0.36 0.07 -0.06 -0.38 -0.03 0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3162.2505 3163.1766 3170.4490 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9888 23.2315 26.9175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 2 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 3 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 4 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 5 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 6 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 7 1 -0.05 0.05 -0.08 0.19 -0.18 0.28 -0.08 0.07 -0.12 8 1 0.05 0.05 0.07 0.19 0.18 0.28 0.09 0.07 0.12 9 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 10 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 11 1 0.24 -0.27 0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.14 12 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 13 1 0.05 -0.19 0.33 0.01 -0.03 0.05 -0.02 0.07 -0.12 14 1 -0.24 -0.27 -0.41 -0.04 -0.04 -0.06 0.08 0.09 0.13 15 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 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 -- 3174.4742 3177.5155 3239.1153 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4427 6.8887 IR Inten -- 10.6487 7.5633 1.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 3 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 6 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 7 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 8 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 9 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 10 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 11 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 12 1 0.05 0.20 0.36 0.01 0.05 0.10 0.06 0.27 0.46 13 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 14 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 15 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 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 -- 3244.7233 3247.1948 3263.4617 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1892 15.9440 22.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.01 -0.05 0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.17 -0.19 -0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 6 1 0.03 0.42 -0.04 0.02 0.38 -0.03 0.00 0.05 0.00 7 1 -0.04 0.04 -0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 8 1 -0.04 -0.04 -0.06 0.03 0.03 0.05 0.00 0.00 -0.01 9 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 10 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 0.07 11 1 0.02 -0.02 0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 12 1 0.01 0.04 0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 13 1 0.01 -0.04 0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.48 14 1 0.02 0.02 0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 15 1 0.03 -0.43 -0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.80460 521.92785 800.21149 X 0.99977 -0.00001 0.02153 Y 0.00001 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34036 3.45784 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.4 (Joules/Mol) 88.21090 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.12 409.32 542.54 582.30 (Kelvin) 705.70 850.67 897.88 1002.56 1125.82 1172.87 1230.59 1309.75 1369.13 1397.78 1416.59 1427.88 1454.55 1462.97 1597.51 1603.67 1806.33 1813.55 1843.58 1909.14 2093.38 2147.31 2178.82 2255.92 2321.42 2326.89 4536.21 4549.77 4551.10 4561.56 4567.35 4571.73 4660.36 4668.43 4671.98 4695.39 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872638D-51 -51.059166 -117.568074 Total V=0 0.397918D+14 13.599794 31.314683 Vib (Bot) 0.200142D-63 -63.698662 -146.671590 Vib (Bot) 1 0.149898D+01 0.175795 0.404784 Vib (Bot) 2 0.977339D+00 -0.009955 -0.022922 Vib (Bot) 3 0.674201D+00 -0.171211 -0.394227 Vib (Bot) 4 0.480460D+00 -0.318343 -0.733012 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823566 Vib (Bot) 6 0.337897D+00 -0.471216 -1.085014 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912637D+01 0.960298 2.211168 Vib (V=0) 1 0.208017D+01 0.318099 0.732449 Vib (V=0) 2 0.159781D+01 0.203526 0.468635 Vib (V=0) 3 0.133937D+01 0.126901 0.292201 Vib (V=0) 4 0.119343D+01 0.076796 0.176829 Vib (V=0) 5 0.116528D+01 0.066431 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098459 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002392 0.000007867 -0.000007245 2 6 0.000005466 -0.000007498 -0.000006726 3 6 -0.000012088 0.000000220 0.000003777 4 6 -0.000009932 -0.000000737 0.000004303 5 1 0.000004234 0.000004506 -0.000000354 6 1 0.000005727 0.000001007 -0.000002793 7 1 -0.000001093 0.000001350 0.000000032 8 1 -0.000001165 -0.000001494 -0.000000072 9 6 0.000002020 -0.000002033 0.000005957 10 6 -0.000000571 0.000002201 0.000006125 11 1 -0.000001280 -0.000002816 0.000000893 12 1 -0.000002406 0.000001497 -0.000001476 13 1 -0.000002295 -0.000001077 -0.000001813 14 1 -0.000000007 0.000002257 0.000001104 15 1 0.000006676 -0.000000929 -0.000002196 16 1 0.000004320 -0.000004319 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012088 RMS 0.000004151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018457 RMS 0.000004378 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 --- -0.03352 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03371 0.04375 0.04883 Eigenvalues --- 0.04978 0.05174 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09199 0.12113 Eigenvalues --- 0.12625 0.14231 0.16778 0.35300 0.35389 Eigenvalues --- 0.35947 0.35978 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46105 Eigenvalues --- 0.46310 0.50329 Eigenvectors required to have negative eigenvalues: R3 R7 D43 D39 D1 1 -0.58142 -0.58140 0.18804 -0.18803 0.17703 D20 D2 D21 A4 A12 1 -0.17703 0.15007 -0.15007 0.11821 0.11820 Angle between quadratic step and forces= 45.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011526 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61358 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 4.29396 -0.00001 0.00000 0.00009 0.00009 4.29405 R4 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R5 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 4.29402 -0.00001 0.00000 0.00003 0.00003 4.29405 R8 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R9 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R10 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R11 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A2 1.78484 0.00002 0.00000 0.00017 0.00017 1.78500 A3 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A4 1.47776 -0.00001 0.00000 -0.00018 -0.00018 1.47758 A5 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A6 1.82358 -0.00001 0.00000 -0.00014 -0.00014 1.82344 A7 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A8 1.78482 0.00002 0.00000 0.00019 0.00019 1.78500 A9 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A10 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A11 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A12 1.47774 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A13 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A14 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A15 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A16 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A17 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A18 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A19 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A20 1.58452 0.00000 0.00000 -0.00009 -0.00009 1.58444 A21 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A22 2.09409 0.00000 0.00000 0.00006 0.00006 2.09416 A23 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A24 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A25 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90445 A26 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A27 1.58449 0.00000 0.00000 -0.00005 -0.00005 1.58444 A28 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A29 2.09411 0.00000 0.00000 0.00005 0.00005 2.09416 A30 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 0.57857 0.00000 0.00000 -0.00002 -0.00002 0.57854 D2 -2.80279 0.00000 0.00000 -0.00006 -0.00006 -2.80285 D3 -1.01057 0.00001 0.00000 0.00010 0.00010 -1.01048 D4 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 D5 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D6 -0.11432 0.00000 0.00000 0.00008 0.00008 -0.11424 D7 0.86339 0.00000 0.00000 -0.00003 -0.00003 0.86336 D8 2.99718 0.00000 0.00000 -0.00001 -0.00001 2.99717 D9 -1.27556 0.00000 0.00000 0.00001 0.00001 -1.27555 D10 -1.23547 0.00000 0.00000 0.00002 0.00002 -1.23545 D11 0.89832 0.00000 0.00000 0.00005 0.00005 0.89837 D12 2.90876 0.00000 0.00000 0.00006 0.00006 2.90883 D13 3.05905 0.00000 0.00000 0.00005 0.00005 3.05909 D14 -1.09035 0.00000 0.00000 0.00007 0.00007 -1.09028 D15 0.92010 0.00000 0.00000 0.00009 0.00009 0.92019 D16 3.01616 0.00000 0.00000 -0.00012 -0.00012 3.01604 D17 0.11431 0.00000 0.00000 -0.00007 -0.00007 0.11424 D18 1.01058 -0.00001 0.00000 -0.00011 -0.00011 1.01048 D19 -1.89127 0.00000 0.00000 -0.00006 -0.00006 -1.89132 D20 -0.57852 0.00000 0.00000 -0.00002 -0.00002 -0.57854 D21 2.80281 0.00000 0.00000 0.00003 0.00003 2.80285 D22 -0.86343 0.00000 0.00000 0.00007 0.00007 -0.86336 D23 1.27552 0.00000 0.00000 0.00003 0.00003 1.27555 D24 -2.99722 0.00000 0.00000 0.00005 0.00005 -2.99718 D25 -3.05910 0.00000 0.00000 0.00001 0.00001 -3.05910 D26 -0.92015 0.00000 0.00000 -0.00004 -0.00004 -0.92019 D27 1.09029 0.00000 0.00000 -0.00002 -0.00002 1.09027 D28 1.23542 0.00000 0.00000 0.00003 0.00003 1.23544 D29 -2.90882 0.00000 0.00000 -0.00001 -0.00001 -2.90883 D30 -0.89837 0.00000 0.00000 0.00000 0.00000 -0.89837 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 -2.90358 0.00000 0.00000 0.00005 0.00005 -2.90353 D33 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 -1.80121 0.00000 0.00000 0.00004 0.00004 -1.80118 D37 1.78928 0.00000 0.00000 -0.00007 -0.00007 1.78920 D38 -1.78927 0.00000 0.00000 0.00008 0.00008 -1.78920 D39 2.69268 0.00000 0.00000 0.00013 0.00013 2.69281 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 1.80127 0.00000 0.00000 -0.00009 -0.00009 1.80118 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D43 -2.69266 0.00000 0.00000 -0.00014 -0.00014 -2.69281 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.866036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,5) 1.084 -DE/DX = 0.0 ! ! R3 R(1,9) 2.2723 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,10) 2.2723 -DE/DX = 0.0 ! ! R8 R(2,16) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4072 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,10) 1.386 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0842 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0863 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.6616 -DE/DX = 0.0 ! ! A2 A(4,1,9) 102.2635 -DE/DX = 0.0 ! ! A3 A(4,1,15) 120.023 -DE/DX = 0.0 ! ! A4 A(5,1,9) 84.6693 -DE/DX = 0.0 ! ! A5 A(5,1,15) 114.485 -DE/DX = 0.0 ! ! A6 A(9,1,15) 104.4835 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0241 -DE/DX = 0.0 ! ! A8 A(3,2,10) 102.2625 -DE/DX = 0.0 ! ! A9 A(3,2,16) 120.6614 -DE/DX = 0.0 ! ! A10 A(6,2,10) 104.4832 -DE/DX = 0.0 ! ! A11 A(6,2,16) 114.4851 -DE/DX = 0.0 ! ! A12 A(10,2,16) 84.6684 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.0346 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.6673 -DE/DX = 0.0 ! ! A15 A(4,3,7) 117.9097 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0347 -DE/DX = 0.0 ! ! A17 A(1,4,8) 118.6671 -DE/DX = 0.0 ! ! A18 A(3,4,8) 117.9096 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.1185 -DE/DX = 0.0 ! ! A20 A(1,9,11) 90.7865 -DE/DX = 0.0 ! ! A21 A(1,9,12) 91.305 -DE/DX = 0.0 ! ! A22 A(10,9,11) 119.9827 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0535 -DE/DX = 0.0 ! ! A24 A(11,9,12) 115.1606 -DE/DX = 0.0 ! ! A25 A(2,10,9) 109.1176 -DE/DX = 0.0 ! ! A26 A(2,10,13) 91.305 -DE/DX = 0.0 ! ! A27 A(2,10,14) 90.7846 -DE/DX = 0.0 ! ! A28 A(9,10,13) 120.0537 -DE/DX = 0.0 ! ! A29 A(9,10,14) 119.9836 -DE/DX = 0.0 ! ! A30 A(13,10,14) 115.1608 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 33.1493 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -160.5879 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -57.9016 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 108.3612 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) -172.8131 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) -6.5503 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 49.4686 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 171.7257 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -73.0844 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -70.7871 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 51.47 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 166.6599 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 175.2706 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) -62.4723 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) 52.7177 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 172.8131 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) 6.5494 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) 57.9022 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) -108.3615 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -33.147 -DE/DX = 0.0 ! ! D21 D(16,2,3,7) 160.5893 -DE/DX = 0.0 ! ! D22 D(3,2,10,9) -49.4712 -DE/DX = 0.0 ! ! D23 D(3,2,10,13) 73.0817 -DE/DX = 0.0 ! ! D24 D(3,2,10,14) -171.7283 -DE/DX = 0.0 ! ! D25 D(6,2,10,9) -175.2738 -DE/DX = 0.0 ! ! D26 D(6,2,10,13) -52.7209 -DE/DX = 0.0 ! ! D27 D(6,2,10,14) 62.4691 -DE/DX = 0.0 ! ! D28 D(16,2,10,9) 70.7841 -DE/DX = 0.0 ! ! D29 D(16,2,10,13) -166.663 -DE/DX = 0.0 ! ! D30 D(16,2,10,14) -51.473 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0006 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -166.3627 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) 166.3624 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) 0.0003 -DE/DX = 0.0 ! ! D35 D(1,9,10,2) 0.0013 -DE/DX = 0.0 ! ! D36 D(1,9,10,13) -103.2019 -DE/DX = 0.0 ! ! D37 D(1,9,10,14) 102.518 -DE/DX = 0.0 ! ! D38 D(11,9,10,2) -102.5179 -DE/DX = 0.0 ! ! D39 D(11,9,10,13) 154.279 -DE/DX = 0.0 ! ! D40 D(11,9,10,14) -0.0012 -DE/DX = 0.0 ! ! D41 D(12,9,10,2) 103.2051 -DE/DX = 0.0 ! ! D42 D(12,9,10,13) 0.0019 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 14:43:45 2013.