Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 660. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimise d am1 guess ylc - Copy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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 -0.3858 -1.41379 0.51221 C -1.25616 -0.69696 -0.2866 H -0.27612 -2.49792 0.37029 H -0.09107 -1.04722 1.50742 C -1.25379 0.70057 -0.28688 H -1.84504 -1.22004 -1.0571 C -0.38166 1.41466 0.51248 H -1.84036 1.22523 -1.05807 H -0.26841 2.49843 0.37054 H -0.08889 1.04718 1.508 C 1.45691 0.68947 -0.25199 C 1.45499 -0.69337 -0.25205 H 1.30243 1.23946 -1.19164 H 2.00251 1.23874 0.52975 H 1.99924 -1.24436 0.52941 H 1.2988 -1.24299 -1.19157 Add virtual bond connecting atoms C11 and C7 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1191 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0002 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2346 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.339 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7452 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 101.6597 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 88.8699 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 121.1848 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.6431 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.3919 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 121.1789 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.3853 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 119.6568 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 119.9984 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 121.2307 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 99.3258 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7487 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 101.6242 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 88.9261 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 109.9394 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 90.872 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 90.1761 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.9939 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9971 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2836 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 109.9446 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 90.1884 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 90.8498 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.0056 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.004 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.2654 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -169.0887 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.6314 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 34.6472 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -155.6327 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -59.7321 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 109.9881 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 51.8318 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) 174.0529 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) -70.6755 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,11) 175.2903 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,15) -62.4886 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,16) 52.783 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,11) -69.6594 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,15) 52.5617 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,16) 167.8333 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -0.0517 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 169.8031 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,7) -169.8969 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,8) -0.0421 calculate D2E/DX2 analytically ! ! D20 D(2,5,7,9) 169.1127 calculate D2E/DX2 analytically ! ! D21 D(2,5,7,10) -34.6283 calculate D2E/DX2 analytically ! ! D22 D(2,5,7,11) 59.8087 calculate D2E/DX2 analytically ! ! D23 D(8,5,7,9) -0.615 calculate D2E/DX2 analytically ! ! D24 D(8,5,7,10) 155.6439 calculate D2E/DX2 analytically ! ! D25 D(8,5,7,11) -109.9191 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,12) -51.8577 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,13) 70.6471 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -174.063 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,12) -175.2977 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,13) -52.7929 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,14) 62.497 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 69.6387 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -167.8565 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -52.5666 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,1) 0.0066 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -102.3265 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 103.1718 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) -103.178 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 154.4889 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -0.0128 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) 102.3164 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -0.0166 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -154.5184 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 -0.385803 -1.413786 0.512208 2 6 0 -1.256160 -0.696956 -0.286602 3 1 0 -0.276122 -2.497921 0.370288 4 1 0 -0.091074 -1.047223 1.507423 5 6 0 -1.253789 0.700573 -0.286883 6 1 0 -1.845039 -1.220039 -1.057099 7 6 0 -0.381661 1.414655 0.512484 8 1 0 -1.840357 1.225226 -1.058066 9 1 0 -0.268408 2.498433 0.370538 10 1 0 -0.088891 1.047176 1.508002 11 6 0 1.456908 0.689465 -0.251993 12 6 0 1.454992 -0.693370 -0.252052 13 1 0 1.302427 1.239462 -1.191644 14 1 0 2.002505 1.238741 0.529748 15 1 0 1.999239 -1.244358 0.529408 16 1 0 1.298801 -1.242992 -1.191570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 H 1.098872 2.153011 0.000000 4 H 1.100767 2.167635 1.852524 0.000000 5 C 2.421252 1.397531 3.408529 2.761564 0.000000 6 H 2.151658 1.101844 2.476271 3.111757 2.152106 7 C 2.828444 2.421196 3.916582 2.671178 1.381849 8 H 3.397921 2.152028 4.283555 3.847824 1.101837 9 H 3.916543 3.408518 4.996360 3.727684 2.153016 10 H 2.671346 2.761361 3.727889 2.094399 2.167656 11 C 2.898836 3.046982 3.681040 2.916826 2.710944 12 C 2.119343 2.711374 2.576910 2.368815 3.046602 13 H 3.576724 3.333944 4.347353 3.802070 2.764640 14 H 3.569344 3.877144 4.379521 3.250315 3.399994 15 H 2.391114 3.400463 2.602692 2.316201 3.877020 16 H 2.402066 2.764950 2.548456 3.042145 3.333410 6 7 8 9 10 6 H 0.000000 7 C 3.398040 0.000000 8 H 2.445269 2.151814 0.000000 9 H 4.283800 1.098885 2.476486 0.000000 10 H 3.847604 1.100823 3.111918 1.852620 0.000000 11 C 3.898365 2.119117 3.436385 2.576164 2.369605 12 C 3.437395 2.898547 3.897433 3.680398 2.917338 13 H 3.996722 2.402269 3.145653 2.548126 3.043161 14 H 4.833971 2.390709 4.157995 2.601772 2.316811 15 H 4.158854 3.569219 4.833365 4.379035 3.251009 16 H 3.146798 3.576428 3.995526 4.346790 3.802400 11 12 13 14 15 11 C 0.000000 12 C 1.382837 0.000000 13 H 1.099684 2.154518 0.000000 14 H 1.100226 2.155002 1.858306 0.000000 15 H 2.155083 1.100215 3.101117 2.483101 0.000000 16 H 2.154575 1.099625 2.482456 3.101150 1.858058 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 -0.385803 -1.413786 0.512208 2 6 0 -1.256160 -0.696956 -0.286602 3 1 0 -0.276122 -2.497921 0.370288 4 1 0 -0.091074 -1.047223 1.507423 5 6 0 -1.253789 0.700573 -0.286883 6 1 0 -1.845039 -1.220039 -1.057099 7 6 0 -0.381661 1.414655 0.512484 8 1 0 -1.840357 1.225226 -1.058066 9 1 0 -0.268408 2.498433 0.370538 10 1 0 -0.088891 1.047176 1.508002 11 6 0 1.456908 0.689465 -0.251993 12 6 0 1.454992 -0.693370 -0.252052 13 1 0 1.302427 1.239462 -1.191644 14 1 0 2.002505 1.238741 0.529748 15 1 0 1.999239 -1.244358 0.529408 16 1 0 1.298801 -1.242992 -1.191570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763639 3.8585445 2.4543297 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 228.6267123190 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.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) = -234.541183615 A.U. after 17 cycles NFock= 17 Conv=0.49D-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= 1.61D-02 4.09D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-04 1.90D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-10 1.48D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.15D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 247 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 -10.18908 -10.18316 -10.18256 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73844 -0.71278 -0.61430 Alpha occ. eigenvalues -- -0.57355 -0.50904 -0.48554 -0.46151 -0.41831 Alpha occ. eigenvalues -- -0.40155 -0.39780 -0.36359 -0.35366 -0.33751 Alpha occ. eigenvalues -- -0.33228 -0.22540 -0.21154 Alpha virt. eigenvalues -- 0.00310 0.02651 0.08948 0.10638 0.13489 Alpha virt. eigenvalues -- 0.13641 0.14418 0.14920 0.17125 0.20230 Alpha virt. eigenvalues -- 0.20237 0.23635 0.24775 0.29439 0.32707 Alpha virt. eigenvalues -- 0.36782 0.42888 0.47526 0.50828 0.51992 Alpha virt. eigenvalues -- 0.56072 0.56468 0.58044 0.61248 0.63514 Alpha virt. eigenvalues -- 0.64130 0.65385 0.68952 0.69749 0.75287 Alpha virt. eigenvalues -- 0.76195 0.81578 0.84577 0.85524 0.85816 Alpha virt. eigenvalues -- 0.86436 0.87622 0.88832 0.92998 0.94785 Alpha virt. eigenvalues -- 0.95458 0.97812 1.02247 1.07183 1.10051 Alpha virt. eigenvalues -- 1.13941 1.18509 1.26413 1.27587 1.40325 Alpha virt. eigenvalues -- 1.46960 1.50325 1.56765 1.64397 1.64834 Alpha virt. eigenvalues -- 1.73139 1.78277 1.79328 1.93914 1.94403 Alpha virt. eigenvalues -- 1.96304 1.96747 2.01135 2.05137 2.06807 Alpha virt. eigenvalues -- 2.09564 2.14009 2.20949 2.21758 2.23273 Alpha virt. eigenvalues -- 2.27600 2.29255 2.44911 2.52518 2.58074 Alpha virt. eigenvalues -- 2.60875 2.61712 2.66865 2.70986 2.87608 Alpha virt. eigenvalues -- 3.05397 4.14013 4.23688 4.27677 4.30723 Alpha virt. eigenvalues -- 4.44651 4.54439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122577 0.532732 0.361274 0.369168 -0.044856 -0.059947 2 C 0.532732 4.797722 -0.027435 -0.028653 0.589124 0.369461 3 H 0.361274 -0.027435 0.574324 -0.040174 0.005412 -0.006841 4 H 0.369168 -0.028653 -0.040174 0.570103 -0.013279 0.004946 5 C -0.044856 0.589124 0.005412 -0.013279 4.797793 -0.043505 6 H -0.059947 0.369461 -0.006841 0.004946 -0.043505 0.617896 7 C -0.035489 -0.044841 0.000518 0.005835 0.532697 0.006701 8 H 0.006699 -0.043506 -0.000154 -0.000027 0.369470 -0.008154 9 H 0.000519 0.005410 -0.000009 -0.000094 -0.027432 -0.000154 10 H 0.005822 -0.013286 -0.000094 0.007048 -0.028652 -0.000027 11 C -0.021027 -0.033081 0.001570 -0.008321 -0.027142 0.000023 12 C 0.135098 -0.027111 -0.008550 -0.021431 -0.033119 0.001084 13 H 0.001287 0.000699 -0.000047 -0.000008 -0.004260 -0.000015 14 H 0.001381 0.000970 -0.000044 0.000789 0.000669 0.000009 15 H -0.014066 0.000670 0.000300 -0.003814 0.000971 -0.000079 16 H -0.015480 -0.004250 -0.001427 0.001794 0.000703 0.000784 7 8 9 10 11 12 1 C -0.035489 0.006699 0.000519 0.005822 -0.021027 0.135098 2 C -0.044841 -0.043506 0.005410 -0.013286 -0.033081 -0.027111 3 H 0.000518 -0.000154 -0.000009 -0.000094 0.001570 -0.008550 4 H 0.005835 -0.000027 -0.000094 0.007048 -0.008321 -0.021431 5 C 0.532697 0.369470 -0.027432 -0.028652 -0.027142 -0.033119 6 H 0.006701 -0.008154 -0.000154 -0.000027 0.000023 0.001084 7 C 5.122637 -0.059938 0.361268 0.369181 0.135065 -0.021051 8 H -0.059938 0.617851 -0.006836 0.004943 0.001089 0.000023 9 H 0.361268 -0.006836 0.574311 -0.040167 -0.008560 0.001571 10 H 0.369181 0.004943 -0.040167 0.570057 -0.021402 -0.008312 11 C 0.135065 0.001089 -0.008560 -0.021402 5.055235 0.538473 12 C -0.021051 0.000023 0.001571 -0.008312 0.538473 5.055265 13 H -0.015486 0.000786 -0.001429 0.001794 0.381359 -0.034296 14 H -0.014066 -0.000079 0.000294 -0.003807 0.373465 -0.037916 15 H 0.001383 0.000009 -0.000044 0.000788 -0.037916 0.373480 16 H 0.001287 -0.000015 -0.000047 -0.000007 -0.034287 0.381350 13 14 15 16 1 C 0.001287 0.001381 -0.014066 -0.015480 2 C 0.000699 0.000970 0.000670 -0.004250 3 H -0.000047 -0.000044 0.000300 -0.001427 4 H -0.000008 0.000789 -0.003814 0.001794 5 C -0.004260 0.000669 0.000971 0.000703 6 H -0.000015 0.000009 -0.000079 0.000784 7 C -0.015486 -0.014066 0.001383 0.001287 8 H 0.000786 -0.000079 0.000009 -0.000015 9 H -0.001429 0.000294 -0.000044 -0.000047 10 H 0.001794 -0.003807 0.000788 -0.000007 11 C 0.381359 0.373465 -0.037916 -0.034287 12 C -0.034296 -0.037916 0.373480 0.381350 13 H 0.558440 -0.038584 0.004508 -0.008107 14 H -0.038584 0.574294 -0.008048 0.004509 15 H 0.004508 -0.008048 0.574319 -0.038603 16 H -0.008107 0.004509 -0.038603 0.558424 Mulliken charges: 1 1 C -0.345693 2 C -0.074627 3 H 0.141377 4 H 0.156116 5 C -0.074594 6 H 0.117818 7 C -0.345701 8 H 0.117839 9 H 0.141400 10 H 0.156124 11 C -0.294540 12 C -0.294557 13 H 0.153358 14 H 0.146165 15 H 0.146143 16 H 0.153373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048200 2 C 0.043191 5 C 0.043244 7 C -0.048177 11 C 0.004982 12 C 0.004958 APT charges: 1 1 C -0.800196 2 C -0.506320 3 H 0.511051 4 H 0.331675 5 C -0.506233 6 H 0.486379 7 C -0.800226 8 H 0.486258 9 H 0.510972 10 H 0.331832 11 C -0.855806 12 C -0.855972 13 H 0.385178 14 H 0.448091 15 H 0.448178 16 H 0.385138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042530 2 C -0.019941 5 C -0.019975 7 C 0.042578 11 C -0.022537 12 C -0.022656 Electronic spatial extent (au): = 581.8560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4786 Y= -0.0002 Z= 0.0509 Tot= 0.4813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1556 YY= -35.7502 ZZ= -36.9488 XY= 0.0088 XZ= 2.6887 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2040 YY= 2.2013 ZZ= 1.0027 XY= 0.0088 XZ= 2.6887 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8849 YYY= -0.0067 ZZZ= 0.4793 XYY= 1.1888 XXY= 0.0008 XXZ= -1.2446 XZZ= 0.9408 YZZ= 0.0028 YYZ= -1.5360 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.4954 YYYY= -310.6936 ZZZZ= -106.8489 XXXY= 0.0418 XXXZ= 16.2753 YYYX= 0.0397 YYYZ= -0.0198 ZZZX= 3.0068 ZZZY= -0.0051 XXYY= -115.3593 XXZZ= -77.2101 YYZZ= -72.4088 XXYZ= -0.0088 YYXZ= 4.6868 ZZXY= -0.0019 N-N= 2.286267123190D+02 E-N=-9.993345049118D+02 KE= 2.321131190024D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.861 0.021 132.873 8.559 -0.017 76.646 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 0.026202650 -0.006307252 0.005199778 2 6 -0.024493909 0.010612032 -0.008759088 3 1 -0.003988987 0.006747722 0.004172891 4 1 -0.006166268 -0.004924610 -0.007828057 5 6 -0.024552085 -0.010557860 -0.008694976 6 1 0.006261872 0.003546499 0.004954549 7 6 0.026220011 0.006257882 0.005138601 8 1 0.006224291 -0.003543886 0.004989252 9 1 -0.004021173 -0.006742068 0.004181219 10 1 -0.006128397 0.004943833 -0.007874410 11 6 -0.006575813 0.036668151 0.004359357 12 6 -0.006664782 -0.036696905 0.004342296 13 1 0.007758443 -0.005722038 0.007833547 14 1 0.001072474 -0.005216700 -0.009912623 15 1 0.001070970 0.005226468 -0.009882970 16 1 0.007780703 0.005708734 0.007780633 ------------------------------------------------------------------- Cartesian Forces: Max 0.036696905 RMS 0.012094363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023518285 RMS 0.005396208 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 --- -0.04508 0.00172 0.00574 0.01282 0.01483 Eigenvalues --- 0.01563 0.01982 0.02481 0.03136 0.03228 Eigenvalues --- 0.03395 0.03427 0.04282 0.04778 0.05274 Eigenvalues --- 0.05390 0.05455 0.05561 0.06152 0.06260 Eigenvalues --- 0.06688 0.07259 0.07613 0.11876 0.12159 Eigenvalues --- 0.13238 0.17003 0.17312 0.32769 0.32783 Eigenvalues --- 0.32807 0.32978 0.33023 0.33090 0.33430 Eigenvalues --- 0.33472 0.33713 0.33736 0.38520 0.46636 Eigenvalues --- 0.46874 0.51959 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D3 1 0.56441 0.56424 -0.20114 0.20111 -0.17900 D21 D4 D24 R12 A6 1 0.17887 -0.16396 0.16377 -0.12283 -0.10665 RFO step: Lambda0=4.629664643D-03 Lambda=-9.25631812D-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)= 0.04712515 RMS(Int)= 0.00057018 Iteration 2 RMS(Cart)= 0.00053059 RMS(Int)= 0.00031120 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.01719 0.00000 0.00377 0.00355 2.61484 R2 2.07657 -0.00759 0.00000 -0.01861 -0.01861 2.05795 R3 2.08015 -0.01037 0.00000 -0.02769 -0.02769 2.05246 R4 4.00498 0.00035 0.00000 0.19474 0.19488 4.19986 R5 2.64095 -0.00743 0.00000 0.01066 0.01024 2.65120 R6 2.08218 -0.00849 0.00000 -0.02053 -0.02053 2.06165 R7 2.61132 0.01715 0.00000 0.00374 0.00352 2.61484 R8 2.08217 -0.00849 0.00000 -0.02052 -0.02052 2.06165 R9 2.07659 -0.00760 0.00000 -0.01864 -0.01864 2.05795 R10 2.08025 -0.01040 0.00000 -0.02778 -0.02778 2.05248 R11 4.00455 0.00035 0.00000 0.19485 0.19498 4.19954 R12 2.61318 0.02352 0.00000 0.00712 0.00754 2.62072 R13 2.07810 -0.01065 0.00000 -0.02561 -0.02561 2.05249 R14 2.07913 -0.00911 0.00000 -0.02291 -0.02291 2.05621 R15 2.07911 -0.00911 0.00000 -0.02289 -0.02289 2.05621 R16 2.07799 -0.01061 0.00000 -0.02551 -0.02551 2.05248 A1 2.09440 -0.00120 0.00000 0.00143 0.00041 2.09481 A2 2.11594 -0.00160 0.00000 -0.00595 -0.00532 2.11062 A3 1.73379 0.00881 0.00000 0.03032 0.02978 1.76357 A4 2.00268 -0.00012 0.00000 -0.00076 -0.00044 2.00224 A5 1.77430 -0.00024 0.00000 0.02526 0.02542 1.79971 A6 1.55107 -0.00172 0.00000 -0.04551 -0.04553 1.50554 A7 2.11507 -0.00198 0.00000 0.00957 0.00942 2.12449 A8 2.08817 0.00011 0.00000 -0.01222 -0.01244 2.07573 A9 2.06633 0.00155 0.00000 -0.00327 -0.00359 2.06274 A10 2.11497 -0.00198 0.00000 0.00964 0.00949 2.12446 A11 2.06621 0.00157 0.00000 -0.00317 -0.00350 2.06272 A12 2.08841 0.00008 0.00000 -0.01241 -0.01262 2.07578 A13 2.09437 -0.00120 0.00000 0.00147 0.00044 2.09481 A14 2.11588 -0.00160 0.00000 -0.00591 -0.00528 2.11059 A15 1.73356 0.00882 0.00000 0.03043 0.02988 1.76345 A16 2.00274 -0.00012 0.00000 -0.00079 -0.00047 2.00227 A17 1.77368 -0.00022 0.00000 0.02546 0.02561 1.79929 A18 1.55205 -0.00176 0.00000 -0.04593 -0.04596 1.50610 A19 1.91880 -0.00295 0.00000 -0.01094 -0.01065 1.90816 A20 1.58602 0.00390 0.00000 0.00028 0.00014 1.58616 A21 1.57387 0.00412 0.00000 0.00273 0.00264 1.57651 A22 2.09429 -0.00092 0.00000 0.00050 0.00072 2.09501 A23 2.09434 -0.00058 0.00000 0.00362 0.00333 2.09767 A24 2.01208 -0.00055 0.00000 -0.00058 -0.00057 2.01151 A25 1.91890 -0.00296 0.00000 -0.01099 -0.01070 1.90820 A26 1.57409 0.00411 0.00000 0.00263 0.00255 1.57663 A27 1.58563 0.00392 0.00000 0.00047 0.00032 1.58595 A28 2.09449 -0.00058 0.00000 0.00352 0.00323 2.09773 A29 2.09446 -0.00094 0.00000 0.00039 0.00060 2.09506 A30 2.01176 -0.00053 0.00000 -0.00036 -0.00035 2.01141 D1 -2.95115 -0.00304 0.00000 -0.03656 -0.03620 -2.98735 D2 0.01102 -0.00497 0.00000 -0.07560 -0.07549 -0.06447 D3 0.60471 0.00520 0.00000 -0.02155 -0.02134 0.58337 D4 -2.71630 0.00326 0.00000 -0.06059 -0.06062 -2.77693 D5 -1.04252 0.00211 0.00000 0.01497 0.01558 -1.02694 D6 1.91965 0.00018 0.00000 -0.02407 -0.02370 1.89595 D7 0.90464 -0.00142 0.00000 -0.02374 -0.02357 0.88107 D8 3.03780 -0.00097 0.00000 -0.02132 -0.02144 3.01635 D9 -1.23352 -0.00138 0.00000 -0.02163 -0.02175 -1.25527 D10 3.05939 0.00035 0.00000 -0.00299 -0.00232 3.05707 D11 -1.09063 0.00080 0.00000 -0.00057 -0.00019 -1.09083 D12 0.92124 0.00038 0.00000 -0.00088 -0.00050 0.92074 D13 -1.21579 -0.00017 0.00000 -0.01182 -0.01151 -1.22730 D14 0.91738 0.00028 0.00000 -0.00941 -0.00939 0.90799 D15 2.92924 -0.00013 0.00000 -0.00971 -0.00969 2.91955 D16 -0.00090 0.00003 0.00000 0.00043 0.00043 -0.00047 D17 2.96362 -0.00204 0.00000 -0.03920 -0.03962 2.92400 D18 -2.96526 0.00208 0.00000 0.03992 0.04033 -2.92493 D19 -0.00073 0.00001 0.00000 0.00029 0.00028 -0.00045 D20 2.95157 0.00303 0.00000 0.03627 0.03591 2.98749 D21 -0.60438 -0.00520 0.00000 0.02138 0.02116 -0.58321 D22 1.04386 -0.00215 0.00000 -0.01557 -0.01618 1.02768 D23 -0.01073 0.00498 0.00000 0.07544 0.07532 0.06459 D24 2.71650 -0.00325 0.00000 0.06055 0.06057 2.77707 D25 -1.91845 -0.00020 0.00000 0.02360 0.02323 -1.89522 D26 -0.90509 0.00142 0.00000 0.02383 0.02367 -0.88142 D27 1.23303 0.00140 0.00000 0.02178 0.02190 1.25493 D28 -3.03797 0.00096 0.00000 0.02126 0.02138 -3.01659 D29 -3.05952 -0.00035 0.00000 0.00299 0.00232 -3.05720 D30 -0.92141 -0.00038 0.00000 0.00094 0.00055 -0.92086 D31 1.09078 -0.00081 0.00000 0.00041 0.00003 1.09081 D32 1.21542 0.00017 0.00000 0.01190 0.01159 1.22702 D33 -2.92965 0.00014 0.00000 0.00985 0.00983 -2.91982 D34 -0.91746 -0.00029 0.00000 0.00932 0.00930 -0.90816 D35 0.00011 -0.00001 0.00000 0.00001 0.00001 0.00012 D36 -1.78593 -0.00290 0.00000 0.00231 0.00240 -1.78354 D37 1.80069 0.00246 0.00000 -0.00666 -0.00651 1.79418 D38 -1.80080 -0.00246 0.00000 0.00681 0.00666 -1.79414 D39 2.69634 -0.00535 0.00000 0.00911 0.00905 2.70539 D40 -0.00022 0.00000 0.00000 0.00014 0.00014 -0.00008 D41 1.78576 0.00291 0.00000 -0.00209 -0.00218 1.78358 D42 -0.00029 0.00001 0.00000 0.00021 0.00021 -0.00008 D43 -2.69685 0.00537 0.00000 -0.00876 -0.00869 -2.70555 Item Value Threshold Converged? Maximum Force 0.023518 0.000450 NO RMS Force 0.005396 0.000300 NO Maximum Displacement 0.155359 0.001800 NO RMS Displacement 0.047118 0.001200 NO Predicted change in Energy=-2.357853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424097 -1.428551 0.510540 2 6 0 -1.307807 -0.699606 -0.265580 3 1 0 -0.350168 -2.507701 0.384284 4 1 0 -0.097516 -1.061144 1.479043 5 6 0 -1.305584 0.703345 -0.265681 6 1 0 -1.877997 -1.214069 -1.040463 7 6 0 -0.419920 1.429565 0.510765 8 1 0 -1.873795 1.219480 -1.040904 9 1 0 -0.342578 2.508474 0.384494 10 1 0 -0.094874 1.061141 1.479410 11 6 0 1.528249 0.691296 -0.262675 12 6 0 1.526327 -0.695530 -0.262692 13 1 0 1.384511 1.235148 -1.191786 14 1 0 2.052599 1.237699 0.518648 15 1 0 2.049205 -1.243451 0.518553 16 1 0 1.381013 -1.239010 -1.191768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383715 0.000000 3 H 1.089022 2.146766 0.000000 4 H 1.086113 2.153885 1.831627 0.000000 5 C 2.434033 1.402953 3.412636 2.759875 0.000000 6 H 2.136688 1.090978 2.457163 3.088917 2.145791 7 C 2.858120 2.434014 3.939914 2.691680 1.383714 8 H 3.394212 2.145777 4.271355 3.834911 1.090977 9 H 3.939886 3.412630 5.016180 3.741693 2.146765 10 H 2.691778 2.759787 3.741805 2.122286 2.153875 11 C 2.983835 3.158771 3.765712 2.957658 2.833860 12 C 2.222468 2.834139 2.687708 2.409187 3.158572 13 H 3.642015 3.442341 4.416110 3.821346 2.894321 14 H 3.639091 3.957334 4.451894 3.290901 3.489713 15 H 2.480232 3.490009 2.715390 2.358853 3.957227 16 H 2.488414 2.894570 2.662800 3.057927 3.442119 6 7 8 9 10 6 H 0.000000 7 C 3.394274 0.000000 8 H 2.433552 2.136718 0.000000 9 H 4.271457 1.089023 2.457213 0.000000 10 H 3.834823 1.086124 3.088951 1.831658 0.000000 11 C 3.979684 2.222299 3.529664 2.687184 2.409600 12 C 3.530330 2.983645 3.979159 3.765275 2.957888 13 H 4.082343 2.488463 3.261836 2.662490 3.058455 14 H 4.887901 2.479965 4.224820 2.714726 2.359211 15 H 4.225436 3.638908 4.887522 4.451465 3.291119 16 H 3.262616 3.641878 4.081753 4.415768 3.821535 11 12 13 14 15 11 C 0.000000 12 C 1.386827 0.000000 13 H 1.086132 2.147288 0.000000 14 H 1.088101 2.150541 1.836282 0.000000 15 H 2.150572 1.088101 3.083915 2.481152 0.000000 16 H 2.147318 1.086126 2.474161 3.083932 1.836219 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 -0.428282 -1.428933 0.500611 2 6 0 -1.297755 -0.700852 -0.292220 3 1 0 -0.350931 -2.508014 0.375832 4 1 0 -0.120545 -1.061188 1.475139 5 6 0 -1.296870 0.702101 -0.292340 6 1 0 -1.852600 -1.215879 -1.077794 7 6 0 -0.426839 1.429187 0.500791 8 1 0 -1.850715 1.217672 -1.078261 9 1 0 -0.348138 2.508166 0.375969 10 1 0 -0.119938 1.061098 1.475464 11 6 0 1.536403 0.692761 -0.235395 12 6 0 1.535806 -0.694066 -0.235388 13 1 0 1.409856 1.236452 -1.167097 14 1 0 2.045264 1.239684 0.555743 15 1 0 2.044242 -1.241468 0.555692 16 1 0 1.408722 -1.237709 -1.167039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3489855 3.5907644 2.3235455 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 225.5967896660 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\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000017 0.008388 -0.000476 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) = -234.543585084 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.007202137 -0.001214733 -0.001230504 2 6 -0.006567181 0.002607626 -0.000755490 3 1 -0.001368903 0.000948539 0.001446181 4 1 -0.001386993 -0.000887026 -0.000729702 5 6 -0.006591359 -0.002593595 -0.000727623 6 1 0.001379330 0.000597134 0.000511201 7 6 0.007213864 0.001206420 -0.001264657 8 1 0.001363345 -0.000596709 0.000525175 9 1 -0.001377028 -0.000944956 0.001450606 10 1 -0.001376695 0.000890102 -0.000738050 11 6 -0.002969308 0.007834212 0.001857451 12 6 -0.002982573 -0.007847609 0.001840672 13 1 0.002374026 -0.000967589 0.000893503 14 1 0.001355388 -0.001091146 -0.001985544 15 1 0.001350816 0.001091639 -0.001977115 16 1 0.002381134 0.000967689 0.000883898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847609 RMS 0.002917492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005357702 RMS 0.001276515 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 --- -0.04223 0.00172 0.00574 0.01292 0.01482 Eigenvalues --- 0.01627 0.01982 0.02480 0.03123 0.03227 Eigenvalues --- 0.03361 0.03426 0.04191 0.04775 0.05273 Eigenvalues --- 0.05389 0.05444 0.05561 0.06151 0.06208 Eigenvalues --- 0.06570 0.07243 0.07611 0.11870 0.12141 Eigenvalues --- 0.13230 0.16857 0.17309 0.32776 0.32783 Eigenvalues --- 0.32832 0.32978 0.33023 0.33096 0.33430 Eigenvalues --- 0.33515 0.33736 0.33765 0.38355 0.46603 Eigenvalues --- 0.46865 0.51916 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D3 1 -0.57143 -0.57127 0.19786 -0.19777 0.17577 D21 D4 D24 R12 A6 1 -0.17565 0.15369 -0.15355 0.11936 0.11152 RFO step: Lambda0=4.145077472D-04 Lambda=-9.37659087D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02334467 RMS(Int)= 0.00016625 Iteration 2 RMS(Cart)= 0.00015093 RMS(Int)= 0.00010437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00429 0.00000 -0.00169 -0.00173 2.61311 R2 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05460 R3 2.05246 -0.00137 0.00000 -0.00396 -0.00396 2.04849 R4 4.19986 0.00026 0.00000 0.08298 0.08300 4.28286 R5 2.65120 -0.00162 0.00000 0.00709 0.00702 2.65822 R6 2.06165 -0.00137 0.00000 -0.00356 -0.00356 2.05809 R7 2.61484 0.00428 0.00000 -0.00167 -0.00171 2.61313 R8 2.06165 -0.00137 0.00000 -0.00357 -0.00357 2.05808 R9 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05461 R10 2.05248 -0.00137 0.00000 -0.00397 -0.00397 2.04850 R11 4.19954 0.00026 0.00000 0.08282 0.08285 4.28238 R12 2.62072 0.00536 0.00000 -0.00152 -0.00145 2.61927 R13 2.05249 -0.00156 0.00000 -0.00365 -0.00365 2.04884 R14 2.05621 -0.00132 0.00000 -0.00348 -0.00348 2.05274 R15 2.05621 -0.00132 0.00000 -0.00348 -0.00348 2.05273 R16 2.05248 -0.00156 0.00000 -0.00364 -0.00364 2.04884 A1 2.09481 -0.00049 0.00000 -0.00021 -0.00064 2.09417 A2 2.11062 -0.00046 0.00000 -0.00381 -0.00367 2.10695 A3 1.76357 0.00272 0.00000 0.01586 0.01569 1.77926 A4 2.00224 -0.00006 0.00000 -0.00276 -0.00262 1.99961 A5 1.79971 0.00024 0.00000 0.02066 0.02065 1.82036 A6 1.50554 -0.00068 0.00000 -0.02237 -0.02233 1.48320 A7 2.12449 -0.00068 0.00000 0.00488 0.00486 2.12935 A8 2.07573 0.00013 0.00000 -0.00493 -0.00504 2.07069 A9 2.06274 0.00040 0.00000 -0.00466 -0.00479 2.05794 A10 2.12446 -0.00068 0.00000 0.00489 0.00487 2.12933 A11 2.06272 0.00041 0.00000 -0.00462 -0.00476 2.05796 A12 2.07578 0.00012 0.00000 -0.00498 -0.00510 2.07068 A13 2.09481 -0.00049 0.00000 -0.00023 -0.00067 2.09414 A14 2.11059 -0.00046 0.00000 -0.00379 -0.00365 2.10695 A15 1.76345 0.00273 0.00000 0.01600 0.01583 1.77928 A16 2.00227 -0.00006 0.00000 -0.00280 -0.00267 1.99960 A17 1.79929 0.00025 0.00000 0.02088 0.02087 1.82017 A18 1.50610 -0.00069 0.00000 -0.02262 -0.02258 1.48351 A19 1.90816 -0.00071 0.00000 -0.00327 -0.00324 1.90491 A20 1.58616 0.00122 0.00000 0.00521 0.00520 1.59136 A21 1.57651 0.00134 0.00000 0.00624 0.00624 1.58275 A22 2.09501 -0.00030 0.00000 0.00078 0.00084 2.09585 A23 2.09767 -0.00036 0.00000 -0.00294 -0.00301 2.09467 A24 2.01151 -0.00007 0.00000 -0.00115 -0.00118 2.01032 A25 1.90820 -0.00072 0.00000 -0.00337 -0.00335 1.90485 A26 1.57663 0.00133 0.00000 0.00612 0.00611 1.58274 A27 1.58595 0.00123 0.00000 0.00527 0.00526 1.59122 A28 2.09773 -0.00036 0.00000 -0.00295 -0.00302 2.09471 A29 2.09506 -0.00031 0.00000 0.00076 0.00083 2.09589 A30 2.01141 -0.00007 0.00000 -0.00104 -0.00107 2.01034 D1 -2.98735 -0.00107 0.00000 -0.02499 -0.02488 -3.01224 D2 -0.06447 -0.00181 0.00000 -0.05067 -0.05063 -0.11509 D3 0.58337 0.00167 0.00000 -0.00604 -0.00599 0.57738 D4 -2.77693 0.00093 0.00000 -0.03172 -0.03174 -2.80866 D5 -1.02694 0.00092 0.00000 0.01169 0.01183 -1.01511 D6 1.89595 0.00018 0.00000 -0.01399 -0.01391 1.88204 D7 0.88107 -0.00047 0.00000 -0.01379 -0.01380 0.86726 D8 3.01635 -0.00047 0.00000 -0.01520 -0.01529 3.00106 D9 -1.25527 -0.00049 0.00000 -0.01605 -0.01612 -1.27139 D10 3.05707 0.00022 0.00000 0.00085 0.00109 3.05816 D11 -1.09083 0.00022 0.00000 -0.00057 -0.00041 -1.09123 D12 0.92074 0.00020 0.00000 -0.00141 -0.00123 0.91950 D13 -1.22730 0.00001 0.00000 -0.00633 -0.00628 -1.23358 D14 0.90799 0.00002 0.00000 -0.00775 -0.00777 0.90022 D15 2.91955 -0.00001 0.00000 -0.00859 -0.00860 2.91095 D16 -0.00047 0.00001 0.00000 0.00040 0.00040 -0.00008 D17 2.92400 -0.00077 0.00000 -0.02521 -0.02528 2.89873 D18 -2.92493 0.00079 0.00000 0.02594 0.02600 -2.89892 D19 -0.00045 0.00001 0.00000 0.00033 0.00033 -0.00012 D20 2.98749 0.00107 0.00000 0.02485 0.02474 3.01223 D21 -0.58321 -0.00167 0.00000 0.00575 0.00570 -0.57751 D22 1.02768 -0.00094 0.00000 -0.01219 -0.01233 1.01535 D23 0.06459 0.00182 0.00000 0.05058 0.05054 0.11513 D24 2.77707 -0.00092 0.00000 0.03148 0.03150 2.80857 D25 -1.89522 -0.00019 0.00000 0.01354 0.01347 -1.88175 D26 -0.88142 0.00048 0.00000 0.01385 0.01387 -0.86755 D27 1.25493 0.00050 0.00000 0.01613 0.01620 1.27113 D28 -3.01659 0.00047 0.00000 0.01517 0.01527 -3.00133 D29 -3.05720 -0.00022 0.00000 -0.00088 -0.00112 -3.05833 D30 -0.92086 -0.00020 0.00000 0.00140 0.00121 -0.91964 D31 1.09081 -0.00023 0.00000 0.00044 0.00027 1.09108 D32 1.22702 -0.00001 0.00000 0.00638 0.00633 1.23334 D33 -2.91982 0.00001 0.00000 0.00866 0.00867 -2.91116 D34 -0.90816 -0.00002 0.00000 0.00770 0.00773 -0.90043 D35 0.00012 0.00000 0.00000 0.00001 0.00001 0.00014 D36 -1.78354 -0.00102 0.00000 -0.00396 -0.00394 -1.78748 D37 1.79418 0.00090 0.00000 0.00474 0.00477 1.79895 D38 -1.79414 -0.00090 0.00000 -0.00471 -0.00474 -1.79888 D39 2.70539 -0.00192 0.00000 -0.00869 -0.00870 2.69669 D40 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D41 1.78358 0.00102 0.00000 0.00423 0.00420 1.78778 D42 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00017 D43 -2.70555 0.00193 0.00000 0.00895 0.00896 -2.69659 Item Value Threshold Converged? Maximum Force 0.005358 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.078960 0.001800 NO RMS Displacement 0.023308 0.001200 NO Predicted change in Energy=-2.689562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441087 -1.435610 0.507085 2 6 0 -1.332681 -0.701427 -0.253291 3 1 0 -0.389871 -2.515589 0.392488 4 1 0 -0.097864 -1.067445 1.467159 5 6 0 -1.330573 0.705239 -0.253254 6 1 0 -1.894600 -1.210375 -1.035172 7 6 0 -0.436822 1.436687 0.507244 8 1 0 -1.890865 1.215921 -1.035171 9 1 0 -0.382362 2.516514 0.392693 10 1 0 -0.094880 1.067474 1.467381 11 6 0 1.558080 0.690833 -0.266999 12 6 0 1.556202 -0.695226 -0.266994 13 1 0 1.426207 1.234475 -1.195737 14 1 0 2.079691 1.233517 0.516187 15 1 0 2.076196 -1.239350 0.516265 16 1 0 1.422797 -1.238551 -1.195696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382800 0.000000 3 H 1.087249 2.144086 0.000000 4 H 1.084015 2.149114 1.826830 0.000000 5 C 2.439781 1.406667 3.416963 2.760761 0.000000 6 H 2.131195 1.089092 2.450716 3.083886 2.144551 7 C 2.872300 2.439776 3.954220 2.703147 1.382811 8 H 3.392790 2.144558 4.267946 3.832789 1.089090 9 H 3.954215 3.416949 5.032109 3.752356 2.144078 10 H 2.703231 2.760774 3.752433 2.134922 2.149124 11 C 3.019542 3.208594 3.809276 2.973381 2.888722 12 C 2.266392 2.888923 2.745149 2.425236 3.208576 13 H 3.676376 3.499626 4.459101 3.835706 2.961115 14 H 3.671327 3.997548 4.491084 3.307646 3.535678 15 H 2.524939 3.535820 2.779496 2.379135 3.997456 16 H 2.532263 2.961298 2.727438 3.071234 3.499651 6 7 8 9 10 6 H 0.000000 7 C 3.392802 0.000000 8 H 2.426299 2.131202 0.000000 9 H 4.267946 1.087251 2.450697 0.000000 10 H 3.832801 1.084022 3.083887 1.826832 0.000000 11 C 4.015680 2.266139 3.572258 2.744745 2.425327 12 C 3.572606 3.019378 4.015576 3.809001 2.973422 13 H 4.126843 2.532175 3.321008 2.727207 3.071447 14 H 4.916739 2.524716 4.262902 2.779035 2.379306 15 H 4.263217 3.671036 4.916592 4.490689 3.307511 16 H 3.321398 3.676286 4.126809 4.458934 3.835762 11 12 13 14 15 11 C 0.000000 12 C 1.386060 0.000000 13 H 1.084201 2.145508 0.000000 14 H 1.086262 2.146500 1.832410 0.000000 15 H 2.146521 1.086260 3.077864 2.472870 0.000000 16 H 2.145530 1.084198 2.473028 3.077852 1.832414 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 -0.445963 -1.436094 0.492571 2 6 0 -1.317922 -0.702980 -0.291246 3 1 0 -0.390458 -2.516016 0.379439 4 1 0 -0.128774 -1.067499 1.461393 5 6 0 -1.317463 0.703687 -0.291239 6 1 0 -1.858294 -1.212610 -1.087735 7 6 0 -0.445069 1.436206 0.492668 8 1 0 -1.857403 1.213689 -1.087782 9 1 0 -0.388854 2.516092 0.379537 10 1 0 -0.128299 1.067423 1.461564 11 6 0 1.570552 0.692669 -0.228310 12 6 0 1.570299 -0.693391 -0.228271 13 1 0 1.462738 1.236129 -1.160254 14 1 0 2.070556 1.235989 0.568411 15 1 0 2.069958 -1.236881 0.568547 16 1 0 1.462226 -1.236899 -1.160153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383702 3.4790877 2.2668364 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 224.2394393012 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\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000006 0.003095 -0.000106 Ang= 0.35 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) = -234.543880870 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.000668164 -0.000109473 -0.000291642 2 6 -0.000616742 0.000332543 -0.000252927 3 1 -0.000056274 -0.000050534 0.000206345 4 1 -0.000122798 -0.000096924 0.000094394 5 6 -0.000617156 -0.000330811 -0.000243357 6 1 -0.000156952 -0.000013315 0.000110975 7 6 0.000666356 0.000112532 -0.000301008 8 1 -0.000159802 0.000013372 0.000112308 9 1 -0.000058369 0.000050754 0.000209554 10 1 -0.000119350 0.000095971 0.000090062 11 6 -0.000299525 0.000612096 0.000296700 12 6 -0.000306427 -0.000615750 0.000293832 13 1 0.000312944 -0.000075569 -0.000026356 14 1 0.000275089 -0.000059249 -0.000135482 15 1 0.000276715 0.000059010 -0.000135733 16 1 0.000314127 0.000075348 -0.000027665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668164 RMS 0.000286906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698251 RMS 0.000185400 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 0.01300 0.01482 Eigenvalues --- 0.01808 0.01982 0.02480 0.03079 0.03225 Eigenvalues --- 0.03287 0.03424 0.04061 0.04772 0.05273 Eigenvalues --- 0.05388 0.05417 0.05562 0.06092 0.06150 Eigenvalues --- 0.06482 0.07231 0.07609 0.11860 0.12120 Eigenvalues --- 0.13216 0.16690 0.17304 0.32774 0.32783 Eigenvalues --- 0.32832 0.32978 0.33023 0.33097 0.33430 Eigenvalues --- 0.33508 0.33736 0.33756 0.38206 0.46554 Eigenvalues --- 0.46856 0.51877 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.57601 -0.57563 0.19676 -0.19659 -0.17258 D3 D24 D4 R12 A6 1 0.17252 -0.13822 0.13815 0.11650 0.11548 RFO step: Lambda0=3.032554468D-06 Lambda=-2.92281810D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521519 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00070 0.00000 0.00042 0.00042 2.61353 R2 2.05460 0.00003 0.00000 0.00010 0.00010 2.05471 R3 2.04849 0.00001 0.00000 0.00009 0.00009 2.04858 R4 4.28286 0.00022 0.00000 0.01016 0.01016 4.29302 R5 2.65822 -0.00009 0.00000 0.00090 0.00090 2.65911 R6 2.05809 0.00001 0.00000 0.00002 0.00002 2.05810 R7 2.61313 0.00070 0.00000 0.00039 0.00039 2.61352 R8 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R9 2.05461 0.00003 0.00000 0.00010 0.00010 2.05471 R10 2.04850 0.00001 0.00000 0.00007 0.00007 2.04858 R11 4.28238 0.00022 0.00000 0.01060 0.01060 4.29298 R12 2.61927 0.00051 0.00000 -0.00010 -0.00009 2.61918 R13 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R14 2.05274 0.00001 0.00000 0.00004 0.00004 2.05278 R15 2.05273 0.00001 0.00000 0.00005 0.00005 2.05278 R16 2.04884 -0.00005 0.00000 -0.00002 -0.00002 2.04882 A1 2.09417 -0.00006 0.00000 0.00049 0.00047 2.09464 A2 2.10695 -0.00004 0.00000 -0.00086 -0.00086 2.10610 A3 1.77926 0.00052 0.00000 0.00434 0.00433 1.78359 A4 1.99961 -0.00003 0.00000 -0.00128 -0.00128 1.99833 A5 1.82036 -0.00001 0.00000 0.00319 0.00318 1.82355 A6 1.48320 -0.00023 0.00000 -0.00441 -0.00441 1.47879 A7 2.12935 -0.00017 0.00000 0.00062 0.00062 2.12997 A8 2.07069 0.00012 0.00000 0.00040 0.00039 2.07108 A9 2.05794 0.00005 0.00000 -0.00023 -0.00024 2.05771 A10 2.12933 -0.00017 0.00000 0.00065 0.00064 2.12997 A11 2.05796 0.00005 0.00000 -0.00024 -0.00025 2.05771 A12 2.07068 0.00012 0.00000 0.00040 0.00039 2.07108 A13 2.09414 -0.00006 0.00000 0.00052 0.00051 2.09464 A14 2.10695 -0.00004 0.00000 -0.00085 -0.00084 2.10611 A15 1.77928 0.00052 0.00000 0.00432 0.00431 1.78359 A16 1.99960 -0.00003 0.00000 -0.00127 -0.00127 1.99834 A17 1.82017 -0.00001 0.00000 0.00329 0.00329 1.82346 A18 1.48351 -0.00023 0.00000 -0.00467 -0.00467 1.47885 A19 1.90491 -0.00009 0.00000 -0.00035 -0.00035 1.90456 A20 1.59136 0.00018 0.00000 0.00186 0.00186 1.59322 A21 1.58275 0.00018 0.00000 0.00166 0.00167 1.58441 A22 2.09585 -0.00004 0.00000 -0.00030 -0.00030 2.09555 A23 2.09467 -0.00006 0.00000 -0.00071 -0.00071 2.09396 A24 2.01032 0.00000 0.00000 -0.00031 -0.00031 2.01001 A25 1.90485 -0.00009 0.00000 -0.00028 -0.00029 1.90456 A26 1.58274 0.00018 0.00000 0.00171 0.00171 1.58445 A27 1.59122 0.00018 0.00000 0.00199 0.00200 1.59321 A28 2.09471 -0.00006 0.00000 -0.00076 -0.00076 2.09395 A29 2.09589 -0.00004 0.00000 -0.00035 -0.00035 2.09554 A30 2.01034 0.00000 0.00000 -0.00032 -0.00032 2.01001 D1 -3.01224 -0.00012 0.00000 -0.00377 -0.00377 -3.01600 D2 -0.11509 -0.00013 0.00000 -0.00007 -0.00007 -0.11517 D3 0.57738 0.00025 0.00000 0.00082 0.00082 0.57820 D4 -2.80866 0.00025 0.00000 0.00451 0.00451 -2.80415 D5 -1.01511 0.00022 0.00000 0.00364 0.00365 -1.01146 D6 1.88204 0.00021 0.00000 0.00734 0.00734 1.88938 D7 0.86726 -0.00007 0.00000 -0.00320 -0.00320 0.86406 D8 3.00106 -0.00009 0.00000 -0.00337 -0.00338 2.99768 D9 -1.27139 -0.00008 0.00000 -0.00360 -0.00360 -1.27499 D10 3.05816 0.00009 0.00000 0.00077 0.00078 3.05894 D11 -1.09123 0.00008 0.00000 0.00060 0.00060 -1.09063 D12 0.91950 0.00009 0.00000 0.00037 0.00038 0.91988 D13 -1.23358 0.00000 0.00000 -0.00156 -0.00155 -1.23513 D14 0.90022 -0.00001 0.00000 -0.00173 -0.00173 0.89848 D15 2.91095 0.00000 0.00000 -0.00196 -0.00196 2.90900 D16 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00004 D17 2.89873 0.00000 0.00000 0.00385 0.00385 2.90258 D18 -2.89892 0.00000 0.00000 -0.00372 -0.00372 -2.90264 D19 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D20 3.01223 0.00012 0.00000 0.00373 0.00373 3.01596 D21 -0.57751 -0.00025 0.00000 -0.00068 -0.00068 -0.57819 D22 1.01535 -0.00022 0.00000 -0.00382 -0.00382 1.01153 D23 0.11513 0.00013 0.00000 -0.00003 -0.00003 0.11510 D24 2.80857 -0.00024 0.00000 -0.00444 -0.00444 2.80413 D25 -1.88175 -0.00021 0.00000 -0.00758 -0.00758 -1.88933 D26 -0.86755 0.00007 0.00000 0.00346 0.00346 -0.86409 D27 1.27113 0.00008 0.00000 0.00383 0.00383 1.27497 D28 -3.00133 0.00009 0.00000 0.00361 0.00362 -2.99771 D29 -3.05833 -0.00009 0.00000 -0.00059 -0.00060 -3.05893 D30 -0.91964 -0.00009 0.00000 -0.00022 -0.00023 -0.91987 D31 1.09108 -0.00008 0.00000 -0.00044 -0.00044 1.09064 D32 1.23334 0.00000 0.00000 0.00178 0.00178 1.23513 D33 -2.91116 0.00000 0.00000 0.00216 0.00215 -2.90900 D34 -0.90043 0.00001 0.00000 0.00194 0.00194 -0.89849 D35 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D36 -1.78748 -0.00013 0.00000 -0.00171 -0.00171 -1.78918 D37 1.79895 0.00014 0.00000 0.00201 0.00201 1.80096 D38 -1.79888 -0.00014 0.00000 -0.00207 -0.00207 -1.80095 D39 2.69669 -0.00027 0.00000 -0.00365 -0.00365 2.69304 D40 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D41 1.78778 0.00013 0.00000 0.00138 0.00138 1.78916 D42 0.00017 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D43 -2.69659 0.00027 0.00000 0.00352 0.00352 -2.69307 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018859 0.001800 NO RMS Displacement 0.005213 0.001200 NO Predicted change in Energy=-1.310905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442842 -1.436649 0.504230 2 6 0 -1.336806 -0.701656 -0.252975 3 1 0 -0.394564 -2.517057 0.391900 4 1 0 -0.097333 -1.068600 1.463580 5 6 0 -1.334754 0.705485 -0.252937 6 1 0 -1.904318 -1.210394 -1.030957 7 6 0 -0.438689 1.437829 0.504343 8 1 0 -1.900764 1.215922 -1.030902 9 1 0 -0.387224 2.518092 0.392048 10 1 0 -0.094287 1.068729 1.463687 11 6 0 1.563558 0.690752 -0.266185 12 6 0 1.561568 -0.695256 -0.266236 13 1 0 1.436187 1.234143 -1.195679 14 1 0 2.084361 1.232706 0.518072 15 1 0 2.080842 -1.238750 0.517971 16 1 0 1.432636 -1.238209 -1.195772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383020 0.000000 3 H 1.087304 2.144613 0.000000 4 H 1.084061 2.148837 1.826163 0.000000 5 C 2.440809 1.407143 3.418267 2.761344 0.000000 6 H 2.131643 1.089101 2.451784 3.083507 2.144834 7 C 2.874481 2.440807 3.956729 2.705336 1.383016 8 H 3.393862 2.144836 4.269442 3.833255 1.089101 9 H 3.956723 3.418265 5.035154 3.754541 2.144612 10 H 2.705359 2.761348 3.754564 2.137331 2.148837 11 C 3.024073 3.217310 3.815410 2.974217 2.898380 12 C 2.271770 2.898411 2.752917 2.425613 3.217287 13 H 3.681517 3.510769 4.465821 3.837443 2.974282 14 H 3.675922 4.005078 4.496855 3.309046 3.544399 15 H 2.531469 3.544453 2.788834 2.380667 4.005078 16 H 2.539056 2.974317 2.737666 3.072739 3.510745 6 7 8 9 10 6 H 0.000000 7 C 3.393862 0.000000 8 H 2.426319 2.131639 0.000000 9 H 4.269441 1.087303 2.451782 0.000000 10 H 3.833257 1.084061 3.083504 1.826164 0.000000 11 C 4.028076 2.271746 3.586381 2.752816 2.425649 12 C 3.586437 3.024049 4.028034 3.815329 2.974245 13 H 4.142689 2.539040 3.341067 2.737559 3.072774 14 H 4.927250 2.531412 4.275608 2.788697 2.380669 15 H 4.275685 3.675908 4.927232 4.496785 3.309082 16 H 3.341137 3.681498 4.142643 4.465743 3.837470 11 12 13 14 15 11 C 0.000000 12 C 1.386010 0.000000 13 H 1.084185 2.145266 0.000000 14 H 1.086282 2.146041 1.832232 0.000000 15 H 2.146034 1.086283 3.076911 2.471459 0.000000 16 H 2.145265 1.084186 2.472354 3.076919 1.832236 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 -0.447079 -1.437228 0.490203 2 6 0 -1.321876 -0.703505 -0.290261 3 1 0 -0.394368 -2.517571 0.379256 4 1 0 -0.127385 -1.068666 1.458267 5 6 0 -1.321781 0.703638 -0.290269 6 1 0 -1.868063 -1.213059 -1.082836 7 6 0 -0.446923 1.437252 0.490222 8 1 0 -1.867882 1.213260 -1.082860 9 1 0 -0.394028 2.517583 0.379239 10 1 0 -0.127312 1.068665 1.458302 11 6 0 1.575898 0.692934 -0.227426 12 6 0 1.575835 -0.693076 -0.227430 13 1 0 1.472216 1.236115 -1.159982 14 1 0 2.075180 1.235639 0.570194 15 1 0 2.075098 -1.235820 0.570176 16 1 0 1.472103 -1.236239 -1.159993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390819 3.4608017 2.2568914 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 224.0071704903 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\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000047 -0.000107 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) = -234.543895985 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049399 0.000020562 -0.000037443 2 6 -0.000079979 0.000050711 -0.000034503 3 1 0.000020069 -0.000002550 0.000015361 4 1 -0.000008163 -0.000010286 -0.000011550 5 6 -0.000085292 -0.000051724 -0.000033869 6 1 -0.000028613 -0.000013475 0.000033495 7 6 0.000054105 -0.000017127 -0.000040622 8 1 -0.000028491 0.000013122 0.000033584 9 1 0.000017423 0.000002990 0.000017098 10 1 -0.000007256 0.000009399 -0.000011206 11 6 -0.000005107 0.000036594 0.000058129 12 6 -0.000001795 -0.000037614 0.000056536 13 1 0.000029100 -0.000013288 -0.000007033 14 1 0.000023773 0.000006931 -0.000015831 15 1 0.000021089 -0.000007810 -0.000015882 16 1 0.000029736 0.000013564 -0.000006263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085292 RMS 0.000032148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128996 RMS 0.000031716 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 --- -0.03892 0.00172 0.00574 0.01304 0.01482 Eigenvalues --- 0.01769 0.01982 0.02480 0.03076 0.03224 Eigenvalues --- 0.03258 0.03423 0.04022 0.04771 0.05273 Eigenvalues --- 0.05323 0.05387 0.05542 0.05913 0.06150 Eigenvalues --- 0.06460 0.07243 0.07609 0.11862 0.12096 Eigenvalues --- 0.13217 0.16273 0.17303 0.32769 0.32783 Eigenvalues --- 0.32830 0.32977 0.33023 0.33096 0.33430 Eigenvalues --- 0.33509 0.33736 0.33753 0.38097 0.46505 Eigenvalues --- 0.46853 0.51882 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D3 1 -0.57243 -0.57217 -0.20172 0.20153 0.17202 D21 D24 D4 A6 R12 1 -0.17186 -0.14076 0.14067 0.11639 0.11623 RFO step: Lambda0=1.679023954D-08 Lambda=-1.04855365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107082 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 2.61353 0.00007 0.00000 0.00007 0.00007 2.61360 R2 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R3 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R4 4.29302 0.00003 0.00000 0.00102 0.00102 4.29404 R5 2.65911 -0.00004 0.00000 0.00005 0.00005 2.65917 R6 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R7 2.61352 0.00007 0.00000 0.00008 0.00008 2.61360 R8 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R9 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R10 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R11 4.29298 0.00003 0.00000 0.00097 0.00097 4.29394 R12 2.61918 0.00003 0.00000 -0.00004 -0.00004 2.61914 R13 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R14 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 -0.00001 0.00000 0.00001 0.00001 2.04882 A1 2.09464 -0.00002 0.00000 0.00018 0.00018 2.09481 A2 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A3 1.78359 0.00013 0.00000 0.00123 0.00123 1.78482 A4 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A5 1.82355 -0.00003 0.00000 0.00004 0.00004 1.82358 A6 1.47879 -0.00007 0.00000 -0.00106 -0.00106 1.47773 A7 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A8 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 A9 2.05771 0.00003 0.00000 0.00021 0.00021 2.05791 A10 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A11 2.05771 0.00003 0.00000 0.00020 0.00020 2.05791 A12 2.07108 0.00002 0.00000 0.00006 0.00006 2.07113 A13 2.09464 -0.00002 0.00000 0.00016 0.00016 2.09480 A14 2.10611 0.00000 0.00000 -0.00017 -0.00017 2.10594 A15 1.78359 0.00013 0.00000 0.00125 0.00125 1.78484 A16 1.99834 0.00000 0.00000 -0.00020 -0.00020 1.99814 A17 1.82346 -0.00003 0.00000 0.00012 0.00012 1.82357 A18 1.47885 -0.00007 0.00000 -0.00108 -0.00108 1.47777 A19 1.90456 -0.00003 0.00000 -0.00008 -0.00008 1.90448 A20 1.59322 0.00003 0.00000 0.00036 0.00036 1.59358 A21 1.58441 0.00002 0.00000 0.00010 0.00010 1.58452 A22 2.09555 -0.00001 0.00000 -0.00022 -0.00022 2.09533 A23 2.09396 0.00000 0.00000 0.00014 0.00014 2.09409 A24 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A25 1.90456 -0.00003 0.00000 -0.00010 -0.00010 1.90446 A26 1.58445 0.00002 0.00000 0.00005 0.00005 1.58450 A27 1.59321 0.00003 0.00000 0.00035 0.00035 1.59356 A28 2.09395 0.00000 0.00000 0.00016 0.00016 2.09410 A29 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09534 A30 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 D1 -3.01600 0.00000 0.00000 -0.00015 -0.00015 -3.01615 D2 -0.11517 0.00000 0.00000 0.00086 0.00086 -0.11431 D3 0.57820 0.00004 0.00000 0.00033 0.00033 0.57853 D4 -2.80415 0.00004 0.00000 0.00134 0.00134 -2.80281 D5 -1.01146 0.00005 0.00000 0.00089 0.00089 -1.01057 D6 1.88938 0.00004 0.00000 0.00190 0.00190 1.89128 D7 0.86406 -0.00001 0.00000 -0.00066 -0.00066 0.86340 D8 2.99768 -0.00001 0.00000 -0.00049 -0.00049 2.99719 D9 -1.27499 -0.00001 0.00000 -0.00056 -0.00056 -1.27555 D10 3.05894 0.00002 0.00000 0.00014 0.00014 3.05907 D11 -1.09063 0.00002 0.00000 0.00031 0.00031 -1.09032 D12 0.91988 0.00002 0.00000 0.00024 0.00024 0.92012 D13 -1.23513 0.00000 0.00000 -0.00032 -0.00032 -1.23545 D14 0.89848 0.00000 0.00000 -0.00015 -0.00015 0.89834 D15 2.90900 0.00000 0.00000 -0.00021 -0.00021 2.90878 D16 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D17 2.90258 0.00000 0.00000 0.00100 0.00100 2.90358 D18 -2.90264 0.00000 0.00000 -0.00093 -0.00093 -2.90357 D19 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D20 3.01596 0.00000 0.00000 0.00020 0.00020 3.01616 D21 -0.57819 -0.00004 0.00000 -0.00037 -0.00037 -0.57856 D22 1.01153 -0.00005 0.00000 -0.00095 -0.00095 1.01058 D23 0.11510 0.00000 0.00000 -0.00077 -0.00077 0.11432 D24 2.80413 -0.00004 0.00000 -0.00135 -0.00135 2.80279 D25 -1.88933 -0.00005 0.00000 -0.00192 -0.00192 -1.89125 D26 -0.86409 0.00001 0.00000 0.00067 0.00067 -0.86342 D27 1.27497 0.00001 0.00000 0.00057 0.00057 1.27554 D28 -2.99771 0.00001 0.00000 0.00050 0.00050 -2.99721 D29 -3.05893 -0.00002 0.00000 -0.00015 -0.00015 -3.05908 D30 -0.91987 -0.00002 0.00000 -0.00025 -0.00025 -0.92012 D31 1.09064 -0.00002 0.00000 -0.00032 -0.00032 1.09032 D32 1.23513 0.00000 0.00000 0.00031 0.00031 1.23544 D33 -2.90900 0.00000 0.00000 0.00021 0.00021 -2.90879 D34 -0.89849 0.00000 0.00000 0.00014 0.00014 -0.89835 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -1.78918 -0.00001 0.00000 -0.00007 -0.00007 -1.78926 D37 1.80096 0.00001 0.00000 0.00027 0.00027 1.80123 D38 -1.80095 -0.00001 0.00000 -0.00029 -0.00029 -1.80125 D39 2.69304 -0.00002 0.00000 -0.00037 -0.00037 2.69267 D40 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D41 1.78916 0.00001 0.00000 0.00014 0.00014 1.78930 D42 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D43 -2.69307 0.00002 0.00000 0.00041 0.00041 -2.69266 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004325 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-5.158907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442995 -1.436610 0.503459 2 6 0 -1.337685 -0.701667 -0.253002 3 1 0 -0.394718 -2.517043 0.391350 4 1 0 -0.097007 -1.068531 1.462587 5 6 0 -1.335647 0.705502 -0.252953 6 1 0 -1.906572 -1.210596 -1.029840 7 6 0 -0.438823 1.437795 0.503556 8 1 0 -1.903053 1.216132 -1.029758 9 1 0 -0.387428 2.518092 0.391521 10 1 0 -0.093922 1.068658 1.462671 11 6 0 1.564470 0.690740 -0.265779 12 6 0 1.562488 -0.695246 -0.265829 13 1 0 1.437995 1.233927 -1.195522 14 1 0 2.084794 1.232827 0.518705 15 1 0 2.081231 -1.238885 0.518627 16 1 0 1.434439 -1.238008 -1.195604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383056 0.000000 3 H 1.087306 2.144753 0.000000 4 H 1.084029 2.148748 1.826025 0.000000 5 C 2.440825 1.407171 3.418372 2.761250 0.000000 6 H 2.131700 1.089091 2.451997 3.083327 2.144981 7 C 2.874408 2.440826 3.956675 2.705226 1.383059 8 H 3.394047 2.144981 4.269803 3.833180 1.089090 9 H 3.956676 3.418369 5.035140 3.754384 2.144749 10 H 2.705237 2.761255 3.754392 2.137191 2.148751 11 C 3.024444 3.218923 3.815771 2.973683 2.900183 12 C 2.272309 2.900208 2.753449 2.425013 3.218920 13 H 3.681905 3.512729 4.466181 3.837068 2.976702 14 H 3.676390 4.006390 4.497302 3.308688 3.545835 15 H 2.532004 3.545842 2.789303 2.380084 4.006374 16 H 2.539885 2.976715 2.738644 3.072463 3.512719 6 7 8 9 10 6 H 0.000000 7 C 3.394049 0.000000 8 H 2.426731 2.131703 0.000000 9 H 4.269799 1.087307 2.451989 0.000000 10 H 3.833186 1.084030 3.083327 1.826026 0.000000 11 C 4.030757 2.272257 3.589347 2.753392 2.425001 12 C 3.589383 3.024411 4.030747 3.815734 2.973679 13 H 4.145994 2.539857 3.345205 2.738604 3.072470 14 H 4.929433 2.531973 4.277960 2.789259 2.380090 15 H 4.277981 3.676345 4.929414 4.497256 3.308665 16 H 3.345233 3.681871 4.145981 4.466145 3.837059 11 12 13 14 15 11 C 0.000000 12 C 1.385988 0.000000 13 H 1.084190 2.145119 0.000000 14 H 1.086283 2.146104 1.832192 0.000000 15 H 2.146110 1.086282 3.076826 2.471714 0.000000 16 H 2.145122 1.084189 2.471937 3.076823 1.832192 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 -0.447055 -1.437193 0.489629 2 6 0 -1.322803 -0.703525 -0.289884 3 1 0 -0.394374 -2.517562 0.378888 4 1 0 -0.126629 -1.068600 1.457401 5 6 0 -1.322729 0.703646 -0.289880 6 1 0 -1.870595 -1.213274 -1.081212 7 6 0 -0.446895 1.437215 0.489635 8 1 0 -1.870463 1.213457 -1.081207 9 1 0 -0.394112 2.517579 0.378898 10 1 0 -0.126527 1.068591 1.457417 11 6 0 1.576759 0.692931 -0.227316 12 6 0 1.576711 -0.693057 -0.227321 13 1 0 1.473737 1.235910 -1.160069 14 1 0 2.075759 1.235769 0.570392 15 1 0 2.075645 -1.235945 0.570392 16 1 0 1.473631 -1.236027 -1.160072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403577 3.4578370 2.2553292 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 223.9782070808 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\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 -0.000002 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=0.33D-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 0.000005112 0.000007813 -0.000006809 2 6 -0.000011570 -0.000000564 0.000003676 3 1 0.000005995 -0.000000963 -0.000002704 4 1 0.000004168 0.000004531 0.000000379 5 6 -0.000010475 0.000000496 0.000004424 6 1 -0.000001078 -0.000001350 0.000000018 7 6 0.000002881 -0.000007591 -0.000007189 8 1 -0.000001156 0.000001475 -0.000000079 9 1 0.000006440 0.000000972 -0.000002173 10 1 0.000004264 -0.000004424 -0.000000219 11 6 0.000001564 0.000001921 0.000005919 12 6 -0.000000136 -0.000002423 0.000006134 13 1 -0.000002314 -0.000001424 -0.000001472 14 1 -0.000001055 0.000002715 0.000000902 15 1 -0.000000295 -0.000002474 0.000001077 16 1 -0.000002346 0.000001291 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011570 RMS 0.000004142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018476 RMS 0.000004377 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 --- -0.04127 0.00173 0.00574 0.01343 0.01482 Eigenvalues --- 0.01807 0.01982 0.02480 0.03119 0.03224 Eigenvalues --- 0.03281 0.03423 0.04052 0.04771 0.05235 Eigenvalues --- 0.05273 0.05387 0.05517 0.05837 0.06150 Eigenvalues --- 0.06477 0.07214 0.07609 0.11862 0.12093 Eigenvalues --- 0.13217 0.16060 0.17302 0.32772 0.32783 Eigenvalues --- 0.32833 0.32977 0.33023 0.33097 0.33430 Eigenvalues --- 0.33514 0.33736 0.33765 0.38113 0.46492 Eigenvalues --- 0.46852 0.51877 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.57139 -0.57095 0.20124 -0.20116 -0.17309 D3 D24 D4 R12 A6 1 0.17299 -0.14934 0.14919 0.11685 0.11443 RFO step: Lambda0=1.030313824D-09 Lambda=-1.63641631D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010672 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 0.00000 0.00000 2.61359 R2 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R3 2.04852 0.00000 0.00000 0.00001 0.00001 2.04852 R4 4.29404 -0.00001 0.00000 -0.00003 -0.00003 4.29401 R5 2.65917 0.00000 0.00000 0.00002 0.00002 2.65919 R6 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R7 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61359 R8 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29394 -0.00001 0.00000 0.00011 0.00011 4.29405 R12 2.61914 0.00000 0.00000 -0.00002 -0.00002 2.61911 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R14 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.09481 0.00000 0.00000 0.00003 0.00003 2.09484 A2 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A3 1.78482 0.00002 0.00000 0.00017 0.00017 1.78498 A4 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A5 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82347 A6 1.47773 -0.00001 0.00000 -0.00012 -0.00012 1.47761 A7 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A8 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A9 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A10 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12988 A11 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A12 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A13 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A14 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10593 A15 1.78484 0.00002 0.00000 0.00014 0.00014 1.78498 A16 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A17 1.82357 -0.00001 0.00000 -0.00011 -0.00011 1.82346 A18 1.47777 -0.00001 0.00000 -0.00017 -0.00017 1.47760 A19 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A20 1.59358 0.00000 0.00000 -0.00003 -0.00003 1.59355 A21 1.58452 0.00000 0.00000 -0.00007 -0.00007 1.58444 A22 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A23 2.09409 0.00000 0.00000 0.00006 0.00006 2.09415 A24 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A25 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90446 A26 1.58450 0.00000 0.00000 -0.00005 -0.00005 1.58445 A27 1.59356 0.00000 0.00000 0.00000 0.00000 1.59357 A28 2.09410 0.00000 0.00000 0.00004 0.00004 2.09415 A29 2.09534 0.00000 0.00000 -0.00003 -0.00003 2.09531 A30 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 D1 -3.01615 0.00000 0.00000 0.00009 0.00009 -3.01606 D2 -0.11431 0.00000 0.00000 0.00008 0.00008 -0.11422 D3 0.57853 0.00000 0.00000 0.00004 0.00004 0.57856 D4 -2.80281 0.00000 0.00000 0.00003 0.00003 -2.80278 D5 -1.01057 0.00001 0.00000 0.00009 0.00009 -1.01048 D6 1.89128 0.00000 0.00000 0.00008 0.00008 1.89136 D7 0.86340 0.00000 0.00000 -0.00003 -0.00003 0.86338 D8 2.99719 0.00000 0.00000 0.00000 0.00000 2.99719 D9 -1.27555 0.00000 0.00000 0.00000 0.00000 -1.27554 D10 3.05907 0.00000 0.00000 0.00004 0.00004 3.05911 D11 -1.09032 0.00000 0.00000 0.00006 0.00006 -1.09027 D12 0.92012 0.00000 0.00000 0.00007 0.00007 0.92019 D13 -1.23545 0.00000 0.00000 0.00001 0.00001 -1.23544 D14 0.89834 0.00000 0.00000 0.00004 0.00004 0.89838 D15 2.90878 0.00000 0.00000 0.00005 0.00005 2.90883 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D17 2.90358 0.00000 0.00000 -0.00001 -0.00001 2.90357 D18 -2.90357 0.00000 0.00000 -0.00001 -0.00001 -2.90358 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.01616 0.00000 0.00000 -0.00011 -0.00011 3.01605 D21 -0.57856 0.00000 0.00000 0.00002 0.00002 -0.57855 D22 1.01058 -0.00001 0.00000 -0.00010 -0.00010 1.01048 D23 0.11432 0.00000 0.00000 -0.00013 -0.00013 0.11420 D24 2.80279 0.00000 0.00000 0.00000 0.00000 2.80279 D25 -1.89125 0.00000 0.00000 -0.00011 -0.00011 -1.89136 D26 -0.86342 0.00000 0.00000 0.00008 0.00008 -0.86334 D27 1.27554 0.00000 0.00000 0.00004 0.00004 1.27557 D28 -2.99721 0.00000 0.00000 0.00005 0.00005 -2.99716 D29 -3.05908 0.00000 0.00000 0.00000 0.00000 -3.05908 D30 -0.92012 0.00000 0.00000 -0.00004 -0.00004 -0.92016 D31 1.09032 0.00000 0.00000 -0.00002 -0.00002 1.09030 D32 1.23544 0.00000 0.00000 0.00003 0.00003 1.23547 D33 -2.90879 0.00000 0.00000 -0.00001 -0.00001 -2.90880 D34 -0.89835 0.00000 0.00000 0.00000 0.00000 -0.89834 D35 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D36 -1.78926 0.00000 0.00000 0.00002 0.00002 -1.78924 D37 1.80123 0.00000 0.00000 -0.00004 -0.00004 1.80120 D38 -1.80125 0.00000 0.00000 0.00004 0.00004 -1.80121 D39 2.69267 0.00000 0.00000 0.00009 0.00009 2.69276 D40 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D41 1.78930 0.00000 0.00000 -0.00011 -0.00011 1.78919 D42 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D43 -2.69266 0.00000 0.00000 -0.00012 -0.00012 -2.69278 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-7.666935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.084 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2723 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4072 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,11) 2.2723 -DE/DX = 0.0 ! ! R12 R(11,12) 1.386 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0238 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6616 -DE/DX = 0.0 ! ! A3 A(2,1,12) 102.2625 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.4851 -DE/DX = 0.0 ! ! A5 A(3,1,12) 104.4837 -DE/DX = 0.0 ! ! A6 A(4,1,12) 84.6678 -DE/DX = 0.0 ! ! A7 A(1,2,5) 122.0348 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.6672 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.9096 -DE/DX = 0.0 ! ! A10 A(2,5,7) 122.0346 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9096 -DE/DX = 0.0 ! ! A12 A(7,5,8) 118.6672 -DE/DX = 0.0 ! ! A13 A(5,7,9) 120.0231 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.6615 -DE/DX = 0.0 ! ! A15 A(5,7,11) 102.2635 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.485 -DE/DX = 0.0 ! ! A17 A(9,7,11) 104.483 -DE/DX = 0.0 ! ! A18 A(10,7,11) 84.6697 -DE/DX = 0.0 ! ! A19 A(7,11,12) 109.1185 -DE/DX = 0.0 ! ! A20 A(7,11,13) 91.3055 -DE/DX = 0.0 ! ! A21 A(7,11,14) 90.786 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.0535 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9827 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1606 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.1177 -DE/DX = 0.0 ! ! A26 A(1,12,15) 90.7851 -DE/DX = 0.0 ! ! A27 A(1,12,16) 91.3044 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.9834 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.0539 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1608 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -172.8128 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -6.5492 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 33.1472 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -160.5892 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -57.9014 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 108.3622 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 49.4693 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 171.7264 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) -73.0835 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 175.2719 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -62.471 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 52.719 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) -70.7861 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 51.471 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) 166.661 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 0.0004 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 166.3626 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) -166.3625 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) -0.0003 -DE/DX = 0.0 ! ! D20 D(2,5,7,9) 172.8132 -DE/DX = 0.0 ! ! D21 D(2,5,7,10) -33.1492 -DE/DX = 0.0 ! ! D22 D(2,5,7,11) 57.9022 -DE/DX = 0.0 ! ! D23 D(8,5,7,9) 6.5503 -DE/DX = 0.0 ! ! D24 D(8,5,7,10) 160.5879 -DE/DX = 0.0 ! ! D25 D(8,5,7,11) -108.3607 -DE/DX = 0.0 ! ! D26 D(5,7,11,12) -49.4703 -DE/DX = 0.0 ! ! D27 D(5,7,11,13) 73.0828 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -171.7273 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) -175.2722 -DE/DX = 0.0 ! ! D30 D(9,7,11,13) -52.7191 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) 62.4708 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 70.7854 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -166.6615 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -51.4716 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0004 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -102.5169 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 103.203 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -103.2039 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 154.2788 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.0013 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 102.5191 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0018 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -154.2783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442995 -1.436610 0.503459 2 6 0 -1.337685 -0.701667 -0.253002 3 1 0 -0.394718 -2.517043 0.391350 4 1 0 -0.097007 -1.068531 1.462587 5 6 0 -1.335647 0.705502 -0.252953 6 1 0 -1.906572 -1.210596 -1.029840 7 6 0 -0.438823 1.437795 0.503556 8 1 0 -1.903053 1.216132 -1.029758 9 1 0 -0.387428 2.518092 0.391521 10 1 0 -0.093922 1.068658 1.462671 11 6 0 1.564470 0.690740 -0.265779 12 6 0 1.562488 -0.695246 -0.265829 13 1 0 1.437995 1.233927 -1.195522 14 1 0 2.084794 1.232827 0.518705 15 1 0 2.081231 -1.238885 0.518627 16 1 0 1.434439 -1.238008 -1.195604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383056 0.000000 3 H 1.087306 2.144753 0.000000 4 H 1.084029 2.148748 1.826025 0.000000 5 C 2.440825 1.407171 3.418372 2.761250 0.000000 6 H 2.131700 1.089091 2.451997 3.083327 2.144981 7 C 2.874408 2.440826 3.956675 2.705226 1.383059 8 H 3.394047 2.144981 4.269803 3.833180 1.089090 9 H 3.956676 3.418369 5.035140 3.754384 2.144749 10 H 2.705237 2.761255 3.754392 2.137191 2.148751 11 C 3.024444 3.218923 3.815771 2.973683 2.900183 12 C 2.272309 2.900208 2.753449 2.425013 3.218920 13 H 3.681905 3.512729 4.466181 3.837068 2.976702 14 H 3.676390 4.006390 4.497302 3.308688 3.545835 15 H 2.532004 3.545842 2.789303 2.380084 4.006374 16 H 2.539885 2.976715 2.738644 3.072463 3.512719 6 7 8 9 10 6 H 0.000000 7 C 3.394049 0.000000 8 H 2.426731 2.131703 0.000000 9 H 4.269799 1.087307 2.451989 0.000000 10 H 3.833186 1.084030 3.083327 1.826026 0.000000 11 C 4.030757 2.272257 3.589347 2.753392 2.425001 12 C 3.589383 3.024411 4.030747 3.815734 2.973679 13 H 4.145994 2.539857 3.345205 2.738604 3.072470 14 H 4.929433 2.531973 4.277960 2.789259 2.380090 15 H 4.277981 3.676345 4.929414 4.497256 3.308665 16 H 3.345233 3.681871 4.145981 4.466145 3.837059 11 12 13 14 15 11 C 0.000000 12 C 1.385988 0.000000 13 H 1.084190 2.145119 0.000000 14 H 1.086283 2.146104 1.832192 0.000000 15 H 2.146110 1.086282 3.076826 2.471714 0.000000 16 H 2.145122 1.084189 2.471937 3.076823 1.832192 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 -0.447055 -1.437193 0.489629 2 6 0 -1.322803 -0.703525 -0.289884 3 1 0 -0.394374 -2.517562 0.378888 4 1 0 -0.126629 -1.068600 1.457401 5 6 0 -1.322729 0.703646 -0.289880 6 1 0 -1.870595 -1.213274 -1.081212 7 6 0 -0.446895 1.437215 0.489635 8 1 0 -1.870463 1.213457 -1.081207 9 1 0 -0.394112 2.517579 0.378898 10 1 0 -0.126527 1.068591 1.457417 11 6 0 1.576759 0.692931 -0.227316 12 6 0 1.576711 -0.693057 -0.227321 13 1 0 1.473737 1.235910 -1.160069 14 1 0 2.075759 1.235769 0.570392 15 1 0 2.075645 -1.235945 0.570392 16 1 0 1.473631 -1.236027 -1.160072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403577 3.4578370 2.2553292 ********************************************************************** 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 5.097596 0.564539 0.362273 0.370663 -0.043048 -0.059616 2 C 0.564539 4.789064 -0.026901 -0.029610 0.546417 0.369502 3 H 0.362273 -0.026901 0.573355 -0.043175 0.005469 -0.007313 4 H 0.370663 -0.029610 -0.043175 0.564542 -0.013390 0.005451 5 C -0.043048 0.546417 0.005469 -0.013390 4.789075 -0.045299 6 H -0.059616 0.369502 -0.007313 0.005451 -0.045299 0.617455 7 C -0.030612 -0.043048 0.000390 0.005834 0.564535 0.006654 8 H 0.006654 -0.045298 -0.000159 -0.000012 0.369502 -0.008006 9 H 0.000390 0.005469 -0.000007 -0.000092 -0.026902 -0.000159 10 H 0.005834 -0.013390 -0.000092 0.005132 -0.029609 -0.000012 11 C -0.014183 -0.022214 0.000937 -0.006330 -0.013607 -0.000100 12 C 0.090605 -0.013604 -0.004592 -0.013424 -0.022216 0.000601 13 H 0.000601 0.000449 -0.000024 -0.000001 -0.002515 -0.000006 14 H 0.000867 0.000523 -0.000025 0.000433 0.000309 0.000006 15 H -0.008619 0.000309 0.000387 -0.002763 0.000523 -0.000044 16 H -0.007005 -0.002514 -0.000780 0.000917 0.000449 0.000399 7 8 9 10 11 12 1 C -0.030612 0.006654 0.000390 0.005834 -0.014183 0.090605 2 C -0.043048 -0.045298 0.005469 -0.013390 -0.022214 -0.013604 3 H 0.000390 -0.000159 -0.000007 -0.000092 0.000937 -0.004592 4 H 0.005834 -0.000012 -0.000092 0.005132 -0.006330 -0.013424 5 C 0.564535 0.369502 -0.026902 -0.029609 -0.013607 -0.022216 6 H 0.006654 -0.008006 -0.000159 -0.000012 -0.000100 0.000601 7 C 5.097599 -0.059616 0.362272 0.370663 0.090609 -0.014185 8 H -0.059616 0.617455 -0.007313 0.005451 0.000601 -0.000100 9 H 0.362272 -0.007313 0.573357 -0.043174 -0.004593 0.000937 10 H 0.370663 0.005451 -0.043174 0.564542 -0.013426 -0.006330 11 C 0.090609 0.000601 -0.004593 -0.013426 5.022968 0.570308 12 C -0.014185 -0.000100 0.000937 -0.006330 0.570308 5.022969 13 H -0.007007 0.000399 -0.000780 0.000917 0.382180 -0.034305 14 H -0.008620 -0.000044 0.000387 -0.002764 0.376824 -0.038179 15 H 0.000867 0.000006 -0.000025 0.000433 -0.038179 0.376824 16 H 0.000601 -0.000006 -0.000024 -0.000001 -0.034305 0.382180 13 14 15 16 1 C 0.000601 0.000867 -0.008619 -0.007005 2 C 0.000449 0.000523 0.000309 -0.002514 3 H -0.000024 -0.000025 0.000387 -0.000780 4 H -0.000001 0.000433 -0.002763 0.000917 5 C -0.002515 0.000309 0.000523 0.000449 6 H -0.000006 0.000006 -0.000044 0.000399 7 C -0.007007 -0.008620 0.000867 0.000601 8 H 0.000399 -0.000044 0.000006 -0.000006 9 H -0.000780 0.000387 -0.000025 -0.000024 10 H 0.000917 -0.002764 0.000433 -0.000001 11 C 0.382180 0.376824 -0.038179 -0.034305 12 C -0.034305 -0.038179 0.376824 0.382180 13 H 0.553322 -0.042363 0.004827 -0.007937 14 H -0.042363 0.570628 -0.008120 0.004827 15 H 0.004827 -0.008120 0.570628 -0.042363 16 H -0.007937 0.004827 -0.042363 0.553321 Mulliken charges: 1 1 C -0.336937 2 C -0.079693 3 H 0.140256 4 H 0.155825 5 C -0.079694 6 H 0.120486 7 C -0.336936 8 H 0.120486 9 H 0.140256 10 H 0.155826 11 C -0.297491 12 C -0.297490 13 H 0.152241 14 H 0.145312 15 H 0.145312 16 H 0.152241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040856 2 C 0.040793 5 C 0.040791 7 C -0.040854 11 C 0.000063 12 C 0.000063 Electronic spatial extent (au): = 615.1951 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= 0.0003 XZ= 2.5891 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0003 XZ= 2.5891 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= -0.0002 ZZZ= 0.1721 XYY= 1.1146 XXY= 0.0001 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= -313.5995 ZZZZ= -102.5963 XXXY= 0.0015 XXXZ= 16.8126 YYYX= 0.0011 YYYZ= -0.0007 ZZZX= 2.7277 ZZZY= -0.0001 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= -0.0003 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782070808D+02 E-N=-9.900807698817D+02 KE= 2.321594472689D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RB3LYP|6-31G(d)|C6H10|YLC11|18-Mar- 2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check gues s=tcheck geom=connectivity||Title Card Required||0,1|C,-0.4429952223,- 1.4366097454,0.5034587027|C,-1.3376845423,-0.70166704,-0.2530024398|H, -0.3947178984,-2.5170428875,0.3913503066|H,-0.097006558,-1.0685311531, 1.4625874762|C,-1.3356467742,0.7055021769,-0.2529529499|H,-1.906571703 6,-1.2105964294,-1.0298403187|C,-0.438823047,1.4377949303,0.5035563824 |H,-1.9030528993,1.2161316672,-1.0297577562|H,-0.3874283538,2.51809212 83,0.391520512|H,-0.0939219985,1.0686577252,1.4626712575|C,1.564470199 3,0.6907403904,-0.2657794148|C,1.5624880148,-0.6952461155,-0.265829461 9|H,1.4379947835,1.2339268382,-1.1955218988|H,2.0847942081,1.232826713 3,0.5187054741|H,2.081230918,-1.2388850094,0.518626807|H,1.4344393838, -1.2380075095,-1.1956037483||Version=EM64W-G09RevD.01|State=1-A|HF=-23 4.5438965|RMSD=3.291e-009|RMSF=4.142e-006|Dipole=0.1550653,-0.0002179, -0.001457|Quadrupole=-2.1157193,1.5068582,0.6088611,0.005182,1.9984551 ,-0.0028631|PG=C01 [X(C6H10)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 14:27:59 2014. 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\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4429952223,-1.4366097454,0.5034587027 C,0,-1.3376845423,-0.70166704,-0.2530024398 H,0,-0.3947178984,-2.5170428875,0.3913503066 H,0,-0.097006558,-1.0685311531,1.4625874762 C,0,-1.3356467742,0.7055021769,-0.2529529499 H,0,-1.9065717036,-1.2105964294,-1.0298403187 C,0,-0.438823047,1.4377949303,0.5035563824 H,0,-1.9030528993,1.2161316672,-1.0297577562 H,0,-0.3874283538,2.5180921283,0.391520512 H,0,-0.0939219985,1.0686577252,1.4626712575 C,0,1.5644701993,0.6907403904,-0.2657794148 C,0,1.5624880148,-0.6952461155,-0.2658294619 H,0,1.4379947835,1.2339268382,-1.1955218988 H,0,2.0847942081,1.2328267133,0.5187054741 H,0,2.081230918,-1.2388850094,0.518626807 H,0,1.4344393838,-1.2380075095,-1.1956037483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.084 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2723 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4072 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.2723 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.386 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0238 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6616 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 102.2625 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.4851 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 104.4837 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 84.6678 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 122.0348 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.6672 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.9096 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 122.0346 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.9096 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 118.6672 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 120.0231 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 120.6615 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 102.2635 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.485 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 104.483 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 84.6697 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 109.1185 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 91.3055 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 90.786 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.0535 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9827 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.1606 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 109.1177 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 90.7851 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 91.3044 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.9834 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.0539 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.1608 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -172.8128 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -6.5492 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 33.1472 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -160.5892 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -57.9014 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 108.3622 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 49.4693 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) 171.7264 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) -73.0835 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,11) 175.2719 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,15) -62.471 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,16) 52.719 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,11) -70.7861 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,15) 51.471 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,16) 166.661 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 0.0004 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 166.3626 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,7) -166.3625 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,8) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(2,5,7,9) 172.8132 calculate D2E/DX2 analytically ! ! D21 D(2,5,7,10) -33.1492 calculate D2E/DX2 analytically ! ! D22 D(2,5,7,11) 57.9022 calculate D2E/DX2 analytically ! ! D23 D(8,5,7,9) 6.5503 calculate D2E/DX2 analytically ! ! D24 D(8,5,7,10) 160.5879 calculate D2E/DX2 analytically ! ! D25 D(8,5,7,11) -108.3607 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,12) -49.4703 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,13) 73.0828 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -171.7273 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,12) -175.2722 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,13) -52.7191 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,14) 62.4708 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 70.7854 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -166.6615 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -51.4716 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,1) 0.0004 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -102.5169 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 103.203 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) -103.2039 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 154.2788 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -0.0013 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) 102.5191 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0018 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -154.2783 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 -0.442995 -1.436610 0.503459 2 6 0 -1.337685 -0.701667 -0.253002 3 1 0 -0.394718 -2.517043 0.391350 4 1 0 -0.097007 -1.068531 1.462587 5 6 0 -1.335647 0.705502 -0.252953 6 1 0 -1.906572 -1.210596 -1.029840 7 6 0 -0.438823 1.437795 0.503556 8 1 0 -1.903053 1.216132 -1.029758 9 1 0 -0.387428 2.518092 0.391521 10 1 0 -0.093922 1.068658 1.462671 11 6 0 1.564470 0.690740 -0.265779 12 6 0 1.562488 -0.695246 -0.265829 13 1 0 1.437995 1.233927 -1.195522 14 1 0 2.084794 1.232827 0.518705 15 1 0 2.081231 -1.238885 0.518627 16 1 0 1.434439 -1.238008 -1.195604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383056 0.000000 3 H 1.087306 2.144753 0.000000 4 H 1.084029 2.148748 1.826025 0.000000 5 C 2.440825 1.407171 3.418372 2.761250 0.000000 6 H 2.131700 1.089091 2.451997 3.083327 2.144981 7 C 2.874408 2.440826 3.956675 2.705226 1.383059 8 H 3.394047 2.144981 4.269803 3.833180 1.089090 9 H 3.956676 3.418369 5.035140 3.754384 2.144749 10 H 2.705237 2.761255 3.754392 2.137191 2.148751 11 C 3.024444 3.218923 3.815771 2.973683 2.900183 12 C 2.272309 2.900208 2.753449 2.425013 3.218920 13 H 3.681905 3.512729 4.466181 3.837068 2.976702 14 H 3.676390 4.006390 4.497302 3.308688 3.545835 15 H 2.532004 3.545842 2.789303 2.380084 4.006374 16 H 2.539885 2.976715 2.738644 3.072463 3.512719 6 7 8 9 10 6 H 0.000000 7 C 3.394049 0.000000 8 H 2.426731 2.131703 0.000000 9 H 4.269799 1.087307 2.451989 0.000000 10 H 3.833186 1.084030 3.083327 1.826026 0.000000 11 C 4.030757 2.272257 3.589347 2.753392 2.425001 12 C 3.589383 3.024411 4.030747 3.815734 2.973679 13 H 4.145994 2.539857 3.345205 2.738604 3.072470 14 H 4.929433 2.531973 4.277960 2.789259 2.380090 15 H 4.277981 3.676345 4.929414 4.497256 3.308665 16 H 3.345233 3.681871 4.145981 4.466145 3.837059 11 12 13 14 15 11 C 0.000000 12 C 1.385988 0.000000 13 H 1.084190 2.145119 0.000000 14 H 1.086283 2.146104 1.832192 0.000000 15 H 2.146110 1.086282 3.076826 2.471714 0.000000 16 H 2.145122 1.084189 2.471937 3.076823 1.832192 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 -0.447055 -1.437193 0.489629 2 6 0 -1.322803 -0.703525 -0.289884 3 1 0 -0.394374 -2.517562 0.378888 4 1 0 -0.126629 -1.068600 1.457401 5 6 0 -1.322729 0.703646 -0.289880 6 1 0 -1.870595 -1.213274 -1.081212 7 6 0 -0.446895 1.437215 0.489635 8 1 0 -1.870463 1.213457 -1.081207 9 1 0 -0.394112 2.517579 0.378898 10 1 0 -0.126527 1.068591 1.457417 11 6 0 1.576759 0.692931 -0.227316 12 6 0 1.576711 -0.693057 -0.227321 13 1 0 1.473737 1.235910 -1.160069 14 1 0 2.075759 1.235769 0.570392 15 1 0 2.075645 -1.235945 0.570392 16 1 0 1.473631 -1.236027 -1.160072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403577 3.4578370 2.2553292 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 223.9782070808 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\ylc11\Desktop\PHysical computational\3\cyclo 1 ts optimised am1 guess ylc - Copy.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=0.28D-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. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -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 5.097596 0.564539 0.362273 0.370663 -0.043048 -0.059616 2 C 0.564539 4.789064 -0.026901 -0.029610 0.546417 0.369502 3 H 0.362273 -0.026901 0.573355 -0.043175 0.005469 -0.007313 4 H 0.370663 -0.029610 -0.043175 0.564542 -0.013390 0.005451 5 C -0.043048 0.546417 0.005469 -0.013390 4.789075 -0.045299 6 H -0.059616 0.369502 -0.007313 0.005451 -0.045299 0.617455 7 C -0.030612 -0.043048 0.000390 0.005834 0.564535 0.006654 8 H 0.006654 -0.045298 -0.000159 -0.000012 0.369502 -0.008006 9 H 0.000390 0.005469 -0.000007 -0.000092 -0.026902 -0.000159 10 H 0.005834 -0.013390 -0.000092 0.005132 -0.029609 -0.000012 11 C -0.014183 -0.022214 0.000937 -0.006330 -0.013607 -0.000100 12 C 0.090605 -0.013604 -0.004592 -0.013424 -0.022216 0.000601 13 H 0.000601 0.000449 -0.000024 -0.000001 -0.002515 -0.000006 14 H 0.000867 0.000523 -0.000025 0.000433 0.000309 0.000006 15 H -0.008619 0.000309 0.000387 -0.002763 0.000523 -0.000044 16 H -0.007005 -0.002514 -0.000780 0.000917 0.000449 0.000399 7 8 9 10 11 12 1 C -0.030612 0.006654 0.000390 0.005834 -0.014183 0.090605 2 C -0.043048 -0.045298 0.005469 -0.013390 -0.022214 -0.013604 3 H 0.000390 -0.000159 -0.000007 -0.000092 0.000937 -0.004592 4 H 0.005834 -0.000012 -0.000092 0.005132 -0.006330 -0.013424 5 C 0.564535 0.369502 -0.026902 -0.029609 -0.013607 -0.022216 6 H 0.006654 -0.008006 -0.000159 -0.000012 -0.000100 0.000601 7 C 5.097598 -0.059616 0.362272 0.370663 0.090609 -0.014185 8 H -0.059616 0.617455 -0.007313 0.005451 0.000601 -0.000100 9 H 0.362272 -0.007313 0.573357 -0.043174 -0.004593 0.000937 10 H 0.370663 0.005451 -0.043174 0.564542 -0.013426 -0.006330 11 C 0.090609 0.000601 -0.004593 -0.013426 5.022968 0.570308 12 C -0.014185 -0.000100 0.000937 -0.006330 0.570308 5.022969 13 H -0.007007 0.000399 -0.000780 0.000917 0.382180 -0.034305 14 H -0.008620 -0.000044 0.000387 -0.002764 0.376824 -0.038179 15 H 0.000867 0.000006 -0.000025 0.000433 -0.038179 0.376824 16 H 0.000601 -0.000006 -0.000024 -0.000001 -0.034305 0.382180 13 14 15 16 1 C 0.000601 0.000867 -0.008619 -0.007005 2 C 0.000449 0.000523 0.000309 -0.002514 3 H -0.000024 -0.000025 0.000387 -0.000780 4 H -0.000001 0.000433 -0.002763 0.000917 5 C -0.002515 0.000309 0.000523 0.000449 6 H -0.000006 0.000006 -0.000044 0.000399 7 C -0.007007 -0.008620 0.000867 0.000601 8 H 0.000399 -0.000044 0.000006 -0.000006 9 H -0.000780 0.000387 -0.000025 -0.000024 10 H 0.000917 -0.002764 0.000433 -0.000001 11 C 0.382180 0.376824 -0.038179 -0.034305 12 C -0.034305 -0.038179 0.376824 0.382180 13 H 0.553322 -0.042363 0.004827 -0.007937 14 H -0.042363 0.570628 -0.008120 0.004827 15 H 0.004827 -0.008120 0.570628 -0.042363 16 H -0.007937 0.004827 -0.042363 0.553321 Mulliken charges: 1 1 C -0.336937 2 C -0.079693 3 H 0.140256 4 H 0.155825 5 C -0.079694 6 H 0.120486 7 C -0.336936 8 H 0.120486 9 H 0.140256 10 H 0.155826 11 C -0.297490 12 C -0.297490 13 H 0.152241 14 H 0.145312 15 H 0.145312 16 H 0.152241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040856 2 C 0.040793 5 C 0.040792 7 C -0.040854 11 C 0.000063 12 C 0.000062 APT charges: 1 1 C 0.067071 2 C -0.060607 3 H 0.002055 4 H -0.004467 5 C -0.060626 6 H 0.005070 7 C 0.067086 8 H 0.005071 9 H 0.002054 10 H -0.004470 11 C -0.008329 12 C -0.008339 13 H -0.005119 14 H 0.004332 15 H 0.004333 16 H -0.005116 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064658 2 C -0.055536 5 C -0.055554 7 C 0.064670 11 C -0.009115 12 C -0.009122 Electronic spatial extent (au): = 615.1951 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= 0.0003 XZ= 2.5891 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0003 XZ= 2.5891 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= -0.0002 ZZZ= 0.1721 XYY= 1.1146 XXY= 0.0001 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= -313.5995 ZZZZ= -102.5963 XXXY= 0.0015 XXXZ= 16.8126 YYYX= 0.0011 YYYZ= -0.0007 ZZZX= 2.7277 ZZZY= -0.0001 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= -0.0003 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782070808D+02 E-N=-9.900807690315D+02 KE= 2.321594470385D+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 -0.001 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 --- -525.0739 -6.3564 0.0005 0.0005 0.0009 10.3551 Low frequencies --- 19.9081 135.8563 203.7387 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394634 3.0801612 0.8392003 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 -- -525.0736 135.8006 203.7257 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8000 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 0.01 0.07 -0.02 0.02 -0.02 0.04 -0.10 -0.05 0.06 3 1 0.24 0.10 -0.06 0.10 0.06 0.13 -0.31 -0.13 0.15 4 1 -0.18 -0.03 0.14 0.10 0.13 0.02 0.00 -0.07 0.01 5 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 0.10 -0.05 -0.06 6 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 -0.20 -0.04 0.13 7 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 0.22 -0.12 -0.11 8 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 0.20 -0.04 -0.13 9 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 0.31 -0.13 -0.15 10 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 -0.07 -0.01 11 6 -0.38 0.10 0.12 0.09 -0.05 0.16 -0.06 0.16 0.12 12 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.12 13 1 0.13 -0.04 -0.02 0.21 0.20 0.29 0.08 0.29 0.18 14 1 0.09 -0.05 -0.06 0.06 -0.29 0.35 -0.04 0.02 0.21 15 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 0.04 0.02 -0.21 16 1 0.13 0.04 -0.02 -0.21 0.20 -0.29 -0.08 0.29 -0.18 4 5 6 A A A Frequencies -- 284.4900 377.0820 404.7228 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 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 3 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 4 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 5 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 6 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 7 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 8 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 9 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 10 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 11 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 12 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 13 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 14 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 15 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 16 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.4901 591.2453 624.0578 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 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 3 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 -0.02 -0.01 0.06 4 1 0.31 -0.09 -0.14 0.08 -0.48 0.21 0.02 0.02 0.00 5 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 6 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 7 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 9 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 10 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.02 0.00 11 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 14 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.06 0.24 15 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.44 0.06 0.24 16 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8175 782.4830 815.1858 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2128 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 -0.02 2 6 -0.07 0.00 0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 3 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 0.27 0.04 -0.06 4 1 -0.19 -0.11 0.14 0.30 0.13 -0.19 0.31 0.15 -0.19 5 6 -0.07 0.00 0.04 -0.12 0.03 0.06 0.02 0.03 0.01 6 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 0.03 -0.02 0.01 7 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.03 8 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 0.03 0.02 0.01 9 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 10 1 -0.19 0.11 0.14 -0.30 0.13 0.19 0.31 -0.15 -0.19 11 6 0.02 0.00 -0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 12 6 0.02 0.00 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 13 1 0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.33 -0.05 0.06 14 1 -0.02 0.01 0.00 0.10 0.01 -0.05 -0.34 0.14 0.09 15 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 -0.34 -0.14 0.09 16 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.3022 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 0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 3 1 -0.08 -0.01 0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 4 1 -0.07 -0.03 0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 5 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 6 1 0.00 0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 8 1 0.00 -0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 9 1 -0.08 0.01 0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 10 1 -0.07 0.03 0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 11 6 0.01 0.01 0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 12 6 0.01 -0.01 0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 13 1 0.08 -0.43 -0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 14 1 -0.12 0.43 -0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 15 1 -0.12 -0.43 -0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 16 1 0.08 0.43 -0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5043 984.5773 992.4250 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8195 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 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 3 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.15 -0.01 0.05 4 1 -0.20 0.07 0.07 0.22 0.02 -0.07 -0.19 -0.05 0.08 5 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 6 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 -0.12 0.01 0.06 7 6 -0.01 0.07 0.05 0.06 0.00 -0.04 -0.04 0.01 0.02 8 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 0.12 0.01 -0.06 9 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.15 -0.01 -0.05 10 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 0.19 -0.05 -0.08 11 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 12 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.01 0.04 13 1 0.10 -0.04 -0.05 -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 0.05 0.01 -0.03 0.39 0.07 -0.17 0.29 -0.06 -0.16 16 1 0.10 0.04 -0.05 0.06 0.07 -0.03 -0.53 0.00 0.11 19 20 21 A A A Frequencies -- 1010.9636 1016.8154 1110.3285 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8546 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 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 3 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 0.15 0.05 -0.01 4 1 -0.45 0.02 0.13 0.34 0.11 -0.18 -0.18 0.25 -0.10 5 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 6 1 -0.08 0.07 0.01 0.39 0.08 -0.31 -0.16 0.55 -0.04 7 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 8 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 9 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.01 10 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 -0.18 -0.25 -0.10 11 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 12 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 13 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.04 -0.02 14 1 -0.28 0.09 0.11 -0.22 0.03 0.10 0.08 -0.04 -0.03 15 1 -0.28 -0.09 0.11 0.22 0.02 -0.10 0.08 0.04 -0.03 16 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 22 23 24 A A A Frequencies -- 1114.6109 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 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 3 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 4 1 0.22 -0.21 0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 5 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 6 1 0.12 -0.32 0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 7 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 8 1 -0.12 -0.32 -0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 9 1 0.38 0.13 0.31 0.01 0.00 -0.01 0.07 0.02 0.02 10 1 -0.22 -0.21 -0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 13 1 -0.01 0.00 0.00 0.09 -0.45 -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 0.01 0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 16 1 0.01 0.00 0.00 -0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3546 1326.9205 1454.9718 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 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 3 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 4 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 5 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.06 6 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 7 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 8 1 0.23 0.42 0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 9 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 10 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 11 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 -0.02 0.09 0.03 0.08 0.21 0.05 0.01 0.00 0.00 14 1 0.08 -0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 15 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 0.09 -0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4567 1514.3550 1567.9457 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 -0.02 0.16 -0.01 -0.02 0.05 -0.02 3 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.10 -0.02 -0.25 4 1 -0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.09 5 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 6 1 0.00 -0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 7 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 8 1 0.00 -0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 9 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.25 10 1 0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.09 11 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 12 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 13 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 -0.18 -0.27 -0.20 14 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 -0.03 -0.27 0.27 15 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 -0.03 0.27 0.27 16 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4665 1617.2681 3152.8306 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6447 6.3343 IR Inten -- 1.3567 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 -0.16 0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 3 1 0.07 0.07 0.21 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 4 1 0.06 -0.36 0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 5 6 0.06 0.16 0.04 0.11 0.10 0.11 0.03 -0.03 0.04 6 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 0.34 0.31 0.49 7 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 8 1 -0.10 -0.14 -0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 9 1 0.07 -0.07 0.22 0.16 -0.08 0.33 -0.01 -0.20 0.02 10 1 0.06 0.36 0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 0.01 -0.02 14 1 0.04 -0.21 0.23 0.01 0.00 -0.01 0.02 0.02 0.03 15 1 0.04 0.21 0.23 -0.01 0.00 0.01 -0.02 0.02 -0.03 16 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 3162.2504 3163.1765 3170.4490 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9888 23.2314 26.9177 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 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 3 1 -0.01 0.15 0.02 -0.02 0.48 0.06 -0.02 0.51 0.06 4 1 -0.04 -0.05 -0.13 -0.10 -0.12 -0.29 -0.12 -0.15 -0.35 5 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 6 1 0.05 0.05 0.08 -0.19 -0.18 -0.28 0.08 0.07 0.12 7 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 8 1 -0.05 0.05 -0.07 -0.19 0.18 -0.28 -0.09 0.07 -0.12 9 1 0.01 0.15 -0.02 -0.02 -0.48 0.06 0.02 0.51 -0.06 10 1 0.04 -0.05 0.13 -0.10 0.12 -0.29 0.12 -0.15 0.35 11 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 13 1 0.05 -0.19 0.34 -0.01 0.03 -0.05 -0.02 0.07 -0.12 14 1 -0.24 -0.27 -0.41 0.03 0.04 0.06 0.08 0.09 0.14 15 1 0.24 -0.27 0.41 0.04 -0.04 0.06 -0.08 0.09 -0.13 16 1 -0.05 -0.19 -0.33 -0.01 -0.03 -0.05 0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4741 3177.5154 3239.1153 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4427 6.8887 IR Inten -- 10.6488 7.5631 1.0660 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 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.02 4 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 5 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 6 1 0.10 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 7 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 8 1 0.10 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 9 1 0.00 0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.02 10 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 11 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 12 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 13 1 -0.05 0.20 -0.36 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 0.24 -0.26 0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 16 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.7233 3247.1949 3263.4617 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1892 15.9439 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.43 0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 4 1 0.17 0.19 0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 7 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 8 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 9 1 -0.03 -0.43 0.04 0.02 0.38 -0.03 0.00 0.05 0.00 10 1 0.17 -0.19 0.48 -0.16 0.18 -0.47 -0.02 0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 13 1 -0.01 0.04 -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 -0.02 0.02 -0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 16 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80472 521.92778 800.21186 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: 195.39 293.12 409.32 542.54 582.31 (Kelvin) 705.71 850.67 897.88 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 0.872644D-51 -51.059163 -117.568068 Total V=0 0.397920D+14 13.599796 31.314687 Vib (Bot) 0.200143D-63 -63.698659 -146.671583 Vib (Bot) 1 0.149898D+01 0.175796 0.404786 Vib (Bot) 2 0.977339D+00 -0.009955 -0.022922 Vib (Bot) 3 0.674201D+00 -0.171210 -0.394226 Vib (Bot) 4 0.480462D+00 -0.318341 -0.733007 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823567 Vib (Bot) 6 0.337897D+00 -0.471216 -1.085015 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912640D+01 0.960299 2.211171 Vib (V=0) 1 0.208017D+01 0.318100 0.732451 Vib (V=0) 2 0.159781D+01 0.203526 0.468635 Vib (V=0) 3 0.133937D+01 0.126902 0.292202 Vib (V=0) 4 0.119343D+01 0.076797 0.176831 Vib (V=0) 5 0.116528D+01 0.066431 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098458 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 11.912882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005111 0.000007812 -0.000006798 2 6 -0.000011600 -0.000000523 0.000003666 3 1 0.000005996 -0.000000989 -0.000002706 4 1 0.000004172 0.000004530 0.000000384 5 6 -0.000010405 0.000000535 0.000004462 6 1 -0.000001078 -0.000001362 0.000000013 7 6 0.000002824 -0.000007621 -0.000007206 8 1 -0.000001155 0.000001465 -0.000000078 9 1 0.000006441 0.000000951 -0.000002172 10 1 0.000004262 -0.000004419 -0.000000237 11 6 0.000001564 0.000001946 0.000005917 12 6 -0.000000119 -0.000002381 0.000006139 13 1 -0.000002313 -0.000001435 -0.000001464 14 1 -0.000001062 0.000002704 0.000000894 15 1 -0.000000289 -0.000002487 0.000001086 16 1 -0.000002350 0.000001275 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011600 RMS 0.000004142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018467 RMS 0.000004376 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: R11 R4 D43 D39 D21 1 -0.58142 -0.58140 0.18804 -0.18803 -0.17703 D3 D24 D4 A18 A6 1 0.17703 -0.15007 0.15007 0.11820 0.11820 Angle between quadratic step and forces= 45.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011471 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 -0.00001 -0.00001 2.61359 R2 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R3 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R4 4.29404 -0.00001 0.00000 0.00001 0.00001 4.29405 R5 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R6 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R7 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61358 R8 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29394 -0.00001 0.00000 0.00011 0.00011 4.29406 R12 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R14 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A2 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A3 1.78482 0.00002 0.00000 0.00019 0.00019 1.78500 A4 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A5 1.82358 -0.00001 0.00000 -0.00014 -0.00014 1.82344 A6 1.47773 -0.00001 0.00000 -0.00016 -0.00016 1.47758 A7 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A8 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A9 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A10 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A11 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A12 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A13 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A14 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A15 1.78484 0.00002 0.00000 0.00017 0.00017 1.78500 A16 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A17 1.82357 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A18 1.47777 -0.00001 0.00000 -0.00019 -0.00019 1.47757 A19 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A20 1.59358 0.00000 0.00000 -0.00004 -0.00004 1.59354 A21 1.58452 0.00000 0.00000 -0.00008 -0.00008 1.58444 A22 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A23 2.09409 0.00000 0.00000 0.00006 0.00006 2.09416 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 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58443 A27 1.59356 0.00000 0.00000 -0.00002 -0.00002 1.59354 A28 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A29 2.09534 0.00000 0.00000 -0.00003 -0.00003 2.09531 A30 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 -3.01615 0.00000 0.00000 0.00011 0.00011 -3.01604 D2 -0.11431 0.00000 0.00000 0.00006 0.00006 -0.11424 D3 0.57853 0.00000 0.00000 0.00002 0.00002 0.57854 D4 -2.80281 0.00000 0.00000 -0.00004 -0.00004 -2.80285 D5 -1.01057 0.00001 0.00000 0.00009 0.00009 -1.01048 D6 1.89128 0.00000 0.00000 0.00004 0.00004 1.89132 D7 0.86340 0.00000 0.00000 -0.00004 -0.00004 0.86336 D8 2.99719 0.00000 0.00000 -0.00001 -0.00001 2.99718 D9 -1.27555 0.00000 0.00000 0.00000 0.00000 -1.27555 D10 3.05907 0.00000 0.00000 0.00003 0.00003 3.05910 D11 -1.09032 0.00000 0.00000 0.00005 0.00005 -1.09027 D12 0.92012 0.00000 0.00000 0.00007 0.00007 0.92019 D13 -1.23545 0.00000 0.00000 0.00001 0.00001 -1.23544 D14 0.89834 0.00000 0.00000 0.00003 0.00003 0.89837 D15 2.90878 0.00000 0.00000 0.00005 0.00005 2.90883 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 2.90358 0.00000 0.00000 -0.00005 -0.00005 2.90353 D18 -2.90357 0.00000 0.00000 0.00004 0.00004 -2.90353 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.01616 0.00000 0.00000 -0.00012 -0.00012 3.01604 D21 -0.57856 0.00000 0.00000 0.00002 0.00002 -0.57854 D22 1.01058 -0.00001 0.00000 -0.00011 -0.00011 1.01048 D23 0.11432 0.00000 0.00000 -0.00008 -0.00008 0.11424 D24 2.80279 0.00000 0.00000 0.00006 0.00006 2.80285 D25 -1.89125 0.00000 0.00000 -0.00007 -0.00007 -1.89132 D26 -0.86342 0.00000 0.00000 0.00006 0.00006 -0.86335 D27 1.27554 0.00000 0.00000 0.00002 0.00002 1.27555 D28 -2.99721 0.00000 0.00000 0.00004 0.00004 -2.99717 D29 -3.05908 0.00000 0.00000 -0.00002 -0.00002 -3.05909 D30 -0.92012 0.00000 0.00000 -0.00006 -0.00006 -0.92018 D31 1.09032 0.00000 0.00000 -0.00004 -0.00004 1.09028 D32 1.23544 0.00000 0.00000 0.00001 0.00001 1.23545 D33 -2.90879 0.00000 0.00000 -0.00003 -0.00003 -2.90883 D34 -0.89835 0.00000 0.00000 -0.00002 -0.00002 -0.89837 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -1.78926 0.00000 0.00000 0.00005 0.00005 -1.78920 D37 1.80123 0.00000 0.00000 -0.00006 -0.00006 1.80117 D38 -1.80125 0.00000 0.00000 0.00007 0.00007 -1.80118 D39 2.69267 0.00000 0.00000 0.00013 0.00013 2.69281 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 1.78930 0.00000 0.00000 -0.00010 -0.00010 1.78920 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D43 -2.69266 0.00000 0.00000 -0.00015 -0.00015 -2.69281 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.844604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.084 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2723 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4072 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,11) 2.2723 -DE/DX = 0.0 ! ! R12 R(11,12) 1.386 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0238 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6616 -DE/DX = 0.0 ! ! A3 A(2,1,12) 102.2625 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.4851 -DE/DX = 0.0 ! ! A5 A(3,1,12) 104.4837 -DE/DX = 0.0 ! ! A6 A(4,1,12) 84.6678 -DE/DX = 0.0 ! ! A7 A(1,2,5) 122.0348 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.6672 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.9096 -DE/DX = 0.0 ! ! A10 A(2,5,7) 122.0346 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9096 -DE/DX = 0.0 ! ! A12 A(7,5,8) 118.6672 -DE/DX = 0.0 ! ! A13 A(5,7,9) 120.0231 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.6615 -DE/DX = 0.0 ! ! A15 A(5,7,11) 102.2635 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.485 -DE/DX = 0.0 ! ! A17 A(9,7,11) 104.483 -DE/DX = 0.0 ! ! A18 A(10,7,11) 84.6697 -DE/DX = 0.0 ! ! A19 A(7,11,12) 109.1185 -DE/DX = 0.0 ! ! A20 A(7,11,13) 91.3055 -DE/DX = 0.0 ! ! A21 A(7,11,14) 90.786 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.0535 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9827 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1606 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.1177 -DE/DX = 0.0 ! ! A26 A(1,12,15) 90.7851 -DE/DX = 0.0 ! ! A27 A(1,12,16) 91.3044 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.9834 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.0539 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1608 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -172.8128 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -6.5492 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 33.1472 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -160.5892 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -57.9014 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 108.3622 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 49.4693 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 171.7264 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) -73.0835 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 175.2719 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -62.471 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 52.719 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) -70.7861 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 51.471 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) 166.661 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 0.0004 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 166.3626 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) -166.3625 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) -0.0003 -DE/DX = 0.0 ! ! D20 D(2,5,7,9) 172.8132 -DE/DX = 0.0 ! ! D21 D(2,5,7,10) -33.1492 -DE/DX = 0.0 ! ! D22 D(2,5,7,11) 57.9022 -DE/DX = 0.0 ! ! D23 D(8,5,7,9) 6.5503 -DE/DX = 0.0 ! ! D24 D(8,5,7,10) 160.5879 -DE/DX = 0.0 ! ! D25 D(8,5,7,11) -108.3607 -DE/DX = 0.0 ! ! D26 D(5,7,11,12) -49.4703 -DE/DX = 0.0 ! ! D27 D(5,7,11,13) 73.0828 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -171.7273 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) -175.2722 -DE/DX = 0.0 ! ! D30 D(9,7,11,13) -52.7191 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) 62.4708 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 70.7854 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -166.6615 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -51.4716 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0004 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -102.5169 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 103.203 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -103.2039 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 154.2788 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.0013 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 102.5191 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0018 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 14:30:35 2014.