Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ir cbernyoptlastircpoint.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=calcfc freq rhf/3-21g geom=connectivity genchk ---------------------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- ircbernyoptlastircpoint ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06676 1.02222 0.45484 H 1.9878 1.02722 1.52689 H 2.61418 1.83369 0.01452 C 1.519 0.07639 -0.27781 H 1.61489 0.10899 -1.3504 C 0.7304 -1.08985 0.26229 H 1.20609 -2.01808 -0.04293 H 0.7257 -1.06639 1.34692 C -0.73078 -1.0896 -0.26229 H -0.72607 -1.06614 -1.34692 H -1.2068 -2.01766 0.04294 C -1.51898 0.07692 0.27781 H -1.61485 0.10955 1.3504 C -2.0664 1.02293 -0.45484 H -2.61354 1.8346 -0.01452 H -1.98744 1.02791 -1.52689 Add virtual bond connecting atoms C9 and C6 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0733 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3158 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0774 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5079 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5525 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5079 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0774 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3158 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.075 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8742 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8254 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.7052 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.0448 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.2485 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.3342 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 110.0986 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.7814 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.5275 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.4943 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4957 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.4957 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.4943 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.7814 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.5275 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0986 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.3342 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.2485 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.0448 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.7052 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8254 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8742 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.6331 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.1006 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1322 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.6646 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -121.0104 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -3.0898 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 118.8427 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 59.4385 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 177.3591 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -60.7084 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 55.0924 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 172.1765 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -67.1859 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -65.5452 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 51.5389 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 172.1765 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 177.3708 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -65.5452 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 55.0924 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -60.7084 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 118.8427 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 177.3591 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -3.0898 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 59.4385 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -121.0104 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -179.6646 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 0.1006 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -0.1322 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 179.6331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066757 1.022217 0.454843 2 1 0 1.987797 1.027218 1.526886 3 1 0 2.614177 1.833692 0.014520 4 6 0 1.519002 0.076391 -0.277810 5 1 0 1.614885 0.108988 -1.350400 6 6 0 0.730398 -1.089854 0.262295 7 1 0 1.206094 -2.018075 -0.042933 8 1 0 0.725697 -1.066390 1.346918 9 6 0 -0.730777 -1.089601 -0.262293 10 1 0 -0.726068 -1.066140 -1.346916 11 1 0 -1.206796 -2.017656 0.042937 12 6 0 -1.518975 0.076920 0.277810 13 1 0 -1.614847 0.109552 1.350400 14 6 0 -2.066402 1.022934 -0.454845 15 1 0 -2.613540 1.834601 -0.014524 16 1 0 -1.987440 1.027905 -1.526888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074959 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093028 2.091165 0.000000 5 H 2.072939 3.043186 2.415822 1.077360 0.000000 6 C 2.506746 2.768074 3.486709 1.507892 2.195524 7 H 3.198734 3.514143 4.101477 2.130697 2.530015 8 H 2.637521 2.451219 3.708384 2.138930 3.073710 9 C 3.577744 3.882361 4.450953 2.534025 2.850039 10 H 3.925231 4.472801 4.628150 2.736550 2.619351 11 H 4.486273 4.656048 5.425267 3.452229 3.798143 12 C 3.712466 3.841967 4.498724 3.088368 3.531738 13 H 3.897331 3.721868 4.758348 3.531738 4.210165 14 C 4.232084 4.512627 4.773411 3.712466 3.897331 15 H 4.773411 4.919361 5.227798 4.498724 4.758348 16 H 4.512627 5.012788 4.919361 3.841967 3.721868 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 1.552490 2.159086 2.170579 0.000000 10 H 2.170579 2.517896 3.060125 1.084887 0.000000 11 H 2.159086 2.414418 2.517896 1.086759 1.751620 12 C 2.534025 3.452229 2.736550 1.507892 2.138930 13 H 2.850039 3.798143 2.619351 2.195524 3.073710 14 C 3.577744 4.486273 3.925231 2.506746 2.637521 15 H 4.450953 5.425267 4.628150 3.486709 3.708385 16 H 3.882361 4.656048 4.472801 2.768074 2.451219 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.530015 1.077360 0.000000 14 C 3.198734 1.315827 2.072939 0.000000 15 H 4.101477 2.091165 2.415822 1.073334 0.000000 16 H 3.514143 2.093028 3.043186 1.074959 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155392 2.110329 -1.025016 2 1 0 -1.227735 2.185103 -1.030002 3 1 0 0.358497 2.589198 -1.836587 4 6 0 0.491655 1.463824 -0.079096 5 1 0 1.566952 1.405715 -0.111711 6 6 0 -0.155392 0.760532 1.087287 7 1 0 0.214597 1.187982 2.015425 8 1 0 -1.229594 0.910598 1.063824 9 6 0 0.155392 -0.760532 1.087287 10 1 0 1.229594 -0.910598 1.063824 11 1 0 -0.214597 -1.187982 2.015425 12 6 0 -0.491655 -1.463824 -0.079096 13 1 0 -1.566952 -1.405715 -0.111711 14 6 0 0.155392 -2.110329 -1.025016 15 1 0 -0.358497 -2.589198 -1.836587 16 1 0 1.227735 -2.185103 -1.030002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5329646 2.2746857 1.8233278 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2346893199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579073 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.12D-02 3.39D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 9.65D-04 7.27D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.57D-05 8.78D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.48D-07 8.14D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.15D-10 4.57D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 7.60D-12 3.74D-07. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.54D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 163 with 27 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02722 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185864 0.399826 0.396278 0.548313 -0.040426 -0.078619 2 H 0.399826 0.471517 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396278 -0.021811 0.467699 -0.051179 -0.002170 0.002621 4 C 0.548313 -0.054759 -0.051179 5.267893 0.398271 0.268841 5 H -0.040426 0.002328 -0.002170 0.398271 0.462422 -0.041344 6 C -0.078619 -0.002003 0.002621 0.268841 -0.041344 5.459645 7 H 0.000914 0.000067 -0.000063 -0.048455 -0.000441 0.387636 8 H 0.001887 0.002350 0.000054 -0.049951 0.002264 0.391173 9 C 0.000743 -0.000006 -0.000071 -0.091707 -0.000211 0.246647 10 H 0.000117 0.000006 0.000000 -0.001501 0.001932 -0.041275 11 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044729 12 C 0.000818 0.000060 0.000007 0.001076 0.000144 -0.091707 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C -0.000011 0.000002 0.000009 0.000818 0.000025 0.000743 15 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 16 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 7 8 9 10 11 12 1 C 0.000914 0.001887 0.000743 0.000117 -0.000048 0.000818 2 H 0.000067 0.002350 -0.000006 0.000006 0.000000 0.000060 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000007 4 C -0.048455 -0.049951 -0.091707 -0.001501 0.003914 0.001076 5 H -0.000441 0.002264 -0.000211 0.001932 -0.000032 0.000144 6 C 0.387636 0.391173 0.246647 -0.041275 -0.044729 -0.091707 7 H 0.504488 -0.023300 -0.044729 -0.000989 -0.001539 0.003914 8 H -0.023300 0.500307 -0.041275 0.002894 -0.000989 -0.001501 9 C -0.044729 -0.041275 5.459645 0.391173 0.387636 0.268841 10 H -0.000989 0.002894 0.391173 0.500307 -0.023300 -0.049951 11 H -0.001539 -0.000989 0.387636 -0.023300 0.504488 -0.048455 12 C 0.003914 -0.001501 0.268841 -0.049951 -0.048455 5.267893 13 H -0.000032 0.001932 -0.041344 0.002264 -0.000441 0.398271 14 C -0.000048 0.000117 -0.078619 0.001887 0.000914 0.548313 15 H 0.000001 0.000000 0.002621 0.000054 -0.000063 -0.051179 16 H 0.000000 0.000006 -0.002003 0.002350 0.000067 -0.054759 13 14 15 16 1 C 0.000025 -0.000011 0.000009 0.000002 2 H 0.000032 0.000002 0.000000 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000144 0.000818 0.000007 0.000060 5 H 0.000013 0.000025 0.000000 0.000032 6 C -0.000211 0.000743 -0.000071 -0.000006 7 H -0.000032 -0.000048 0.000001 0.000000 8 H 0.001932 0.000117 0.000000 0.000006 9 C -0.041344 -0.078619 0.002621 -0.002003 10 H 0.002264 0.001887 0.000054 0.002350 11 H -0.000441 0.000914 -0.000063 0.000067 12 C 0.398271 0.548313 -0.051179 -0.054759 13 H 0.462422 -0.040426 -0.002170 0.002328 14 C -0.040426 5.185864 0.396278 0.399826 15 H -0.002170 0.396278 0.467699 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471517 Mulliken charges: 1 1 C -0.415692 2 H 0.202392 3 H 0.208625 4 C -0.191787 5 H 0.217193 6 C -0.457341 7 H 0.222577 8 H 0.214033 9 C -0.457341 10 H 0.214033 11 H 0.222577 12 C -0.191787 13 H 0.217193 14 C -0.415692 15 H 0.208625 16 H 0.202392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004675 4 C 0.025406 6 C -0.020731 9 C -0.020731 12 C 0.025406 14 C -0.004675 APT charges: 1 1 C -0.903263 2 H 0.394941 3 H 0.596256 4 C -0.480675 5 H 0.423337 6 C -0.913944 7 H 0.501208 8 H 0.382141 9 C -0.913944 10 H 0.382141 11 H 0.501208 12 C -0.480675 13 H 0.423337 14 C -0.903263 15 H 0.596256 16 H 0.394941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087934 4 C -0.057338 6 C -0.030596 9 C -0.030596 12 C -0.057338 14 C 0.087934 Electronic spatial extent (au): = 723.7181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2693 YY= -41.9991 ZZ= -38.1963 XY= -0.2307 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5522 YY= -3.1775 ZZ= 0.6253 XY= -0.2307 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8846 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9472 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7114 XYZ= -0.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8632 YYYY= -688.3052 ZZZZ= -258.7888 XXXY= -7.9336 XXXZ= 0.0000 YYYX= -10.0455 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6974 XXZZ= -61.1606 YYZZ= -133.5905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3564 N-N= 2.192346893199D+02 E-N=-9.767306412892D+02 KE= 2.312753240368D+02 Symmetry A KE= 1.166859311243D+02 Symmetry B KE= 1.145893929125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.436 -6.469 38.192 0.000 0.000 52.551 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.000027230 -0.000378092 0.000027284 2 1 0.000039519 -0.000076213 -0.000340207 3 1 0.000012368 -0.000007914 0.000029078 4 6 0.000154843 0.000370248 0.000099190 5 1 -0.000028197 0.000063917 0.000328766 6 6 0.000016898 -0.000000223 -0.000031346 7 1 -0.000015121 0.000029925 -0.000000403 8 1 0.000009121 -0.000001684 -0.000039898 9 6 -0.000016899 -0.000000217 0.000031346 10 1 -0.000009121 -0.000001681 0.000039898 11 1 0.000015132 0.000029920 0.000000403 12 6 -0.000154714 0.000370302 -0.000099190 13 1 0.000028219 0.000063906 -0.000328767 14 6 -0.000027361 -0.000378083 -0.000027283 15 1 -0.000012370 -0.000007910 -0.000029078 16 1 -0.000039545 -0.000076199 0.000340207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378092 RMS 0.000152281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000771567 RMS 0.000213664 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00108 0.00220 0.00362 0.02400 0.02465 Eigenvalues --- 0.03670 0.03733 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05349 0.08708 0.09583 Eigenvalues --- 0.12629 0.12724 0.12927 0.13464 0.14032 Eigenvalues --- 0.14418 0.15733 0.16017 0.19394 0.20100 Eigenvalues --- 0.22802 0.24457 0.29946 0.33092 0.33237 Eigenvalues --- 0.36371 0.36390 0.37282 0.37541 0.38764 Eigenvalues --- 0.38792 0.39451 0.39455 0.39944 0.39955 Eigenvalues --- 0.74236 0.74362 RFO step: Lambda=-1.79179264D-04 EMin= 1.08260758D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09668360 RMS(Int)= 0.00353743 Iteration 2 RMS(Cart)= 0.00488763 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00034 0.00000 -0.00067 -0.00067 2.03071 R2 2.02831 -0.00001 0.00000 -0.00011 -0.00011 2.02819 R3 2.48655 -0.00046 0.00000 -0.00033 -0.00033 2.48623 R4 2.03592 -0.00033 0.00000 -0.00099 -0.00099 2.03493 R5 2.84950 0.00003 0.00000 0.00060 0.00060 2.85010 R6 2.05368 -0.00003 0.00000 0.00049 0.00049 2.05417 R7 2.05014 -0.00004 0.00000 0.00017 0.00017 2.05031 R8 2.93378 0.00023 0.00000 -0.00367 -0.00367 2.93011 R9 2.05014 -0.00004 0.00000 0.00017 0.00017 2.05031 R10 2.05368 -0.00003 0.00000 0.00049 0.00049 2.05417 R11 2.84950 0.00003 0.00000 0.00060 0.00060 2.85010 R12 2.03592 -0.00033 0.00000 -0.00099 -0.00099 2.03493 R13 2.48655 -0.00046 0.00000 -0.00033 -0.00033 2.48623 R14 2.02831 -0.00001 0.00000 -0.00011 -0.00011 2.02819 R15 2.03138 -0.00034 0.00000 -0.00067 -0.00067 2.03071 A1 2.02982 0.00002 0.00000 -0.00005 -0.00006 2.02976 A2 2.12711 -0.00009 0.00000 -0.00017 -0.00017 2.12693 A3 2.12625 0.00007 0.00000 0.00023 0.00023 2.12649 A4 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A5 2.18244 -0.00005 0.00000 -0.00116 -0.00117 2.18127 A6 2.01147 0.00009 0.00000 0.00116 0.00114 2.01261 A7 1.90824 -0.00018 0.00000 -0.00069 -0.00069 1.90756 A8 1.92158 -0.00029 0.00000 -0.00238 -0.00239 1.91919 A9 1.95095 0.00077 0.00000 0.00518 0.00518 1.95613 A10 1.87671 0.00010 0.00000 -0.00121 -0.00121 1.87550 A11 1.89358 -0.00034 0.00000 -0.00227 -0.00227 1.89131 A12 1.91106 -0.00008 0.00000 0.00112 0.00112 1.91218 A13 1.91106 -0.00008 0.00000 0.00112 0.00112 1.91218 A14 1.89358 -0.00034 0.00000 -0.00227 -0.00227 1.89131 A15 1.95095 0.00077 0.00000 0.00518 0.00518 1.95613 A16 1.87671 0.00010 0.00000 -0.00121 -0.00121 1.87550 A17 1.92158 -0.00029 0.00000 -0.00238 -0.00239 1.91919 A18 1.90824 -0.00018 0.00000 -0.00069 -0.00069 1.90756 A19 2.01147 0.00009 0.00000 0.00116 0.00114 2.01261 A20 2.18244 -0.00005 0.00000 -0.00116 -0.00117 2.18127 A21 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A22 2.12625 0.00007 0.00000 0.00023 0.00023 2.12649 A23 2.12711 -0.00009 0.00000 -0.00017 -0.00017 2.12693 A24 2.02982 0.00002 0.00000 -0.00005 -0.00006 2.02976 D1 3.13519 0.00010 0.00000 0.00200 0.00200 3.13719 D2 0.00176 -0.00001 0.00000 -0.00809 -0.00809 -0.00634 D3 -0.00231 0.00004 0.00000 0.00080 0.00080 -0.00151 D4 -3.13574 -0.00007 0.00000 -0.00930 -0.00930 3.13815 D5 -2.11203 0.00022 0.00000 0.09603 0.09603 -2.01600 D6 -0.05393 0.00006 0.00000 0.09274 0.09275 0.03882 D7 2.07420 0.00027 0.00000 0.09602 0.09602 2.17022 D8 1.03740 0.00011 0.00000 0.08634 0.08633 1.12373 D9 3.09550 -0.00005 0.00000 0.08305 0.08305 -3.10463 D10 -1.05956 0.00016 0.00000 0.08633 0.08633 -0.97323 D11 0.96154 0.00009 0.00000 0.05974 0.05974 1.02129 D12 3.00505 -0.00003 0.00000 0.05763 0.05763 3.06268 D13 -1.17262 0.00001 0.00000 0.05851 0.05851 -1.11411 D14 -1.14398 0.00006 0.00000 0.05886 0.05887 -1.08511 D15 0.89952 -0.00006 0.00000 0.05675 0.05675 0.95628 D16 3.00505 -0.00003 0.00000 0.05763 0.05763 3.06268 D17 3.09570 0.00018 0.00000 0.06098 0.06098 -3.12650 D18 -1.14398 0.00006 0.00000 0.05886 0.05887 -1.08511 D19 0.96154 0.00009 0.00000 0.05974 0.05974 1.02129 D20 -1.05956 0.00016 0.00000 0.08633 0.08633 -0.97323 D21 2.07420 0.00027 0.00000 0.09602 0.09602 2.17022 D22 3.09550 -0.00005 0.00000 0.08305 0.08305 -3.10463 D23 -0.05393 0.00006 0.00000 0.09274 0.09275 0.03882 D24 1.03740 0.00011 0.00000 0.08634 0.08633 1.12373 D25 -2.11203 0.00022 0.00000 0.09603 0.09603 -2.01600 D26 -3.13574 -0.00007 0.00000 -0.00930 -0.00930 3.13815 D27 0.00176 -0.00001 0.00000 -0.00809 -0.00809 -0.00634 D28 -0.00231 0.00004 0.00000 0.00080 0.00080 -0.00151 D29 3.13519 0.00010 0.00000 0.00200 0.00200 3.13719 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.292811 0.001800 NO RMS Displacement 0.095759 0.001200 NO Predicted change in Energy=-1.011593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.143300 0.982882 0.503559 2 1 0 2.142704 0.907174 1.575492 3 1 0 2.686328 1.808890 0.085531 4 6 0 1.510852 0.113215 -0.254490 5 1 0 1.530996 0.224651 -1.325355 6 6 0 0.731640 -1.072968 0.255893 7 1 0 1.211441 -1.989014 -0.079158 8 1 0 0.737084 -1.080682 1.340830 9 6 0 -0.732012 -1.072715 -0.255891 10 1 0 -0.737459 -1.080429 -1.340827 11 1 0 -1.212132 -1.988593 0.079162 12 6 0 -1.510813 0.113740 0.254489 13 1 0 -1.530918 0.225185 1.325355 14 6 0 -2.142958 0.983626 -0.503561 15 1 0 -2.685699 1.809824 -0.085535 16 1 0 -2.142389 0.907916 -1.575494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074603 0.000000 3 H 1.073274 1.824446 0.000000 4 C 1.315655 2.092473 2.091094 0.000000 5 H 2.072380 3.042193 2.415618 1.076836 0.000000 6 C 2.506121 2.766480 3.486394 1.508209 2.196163 7 H 3.168610 3.463095 4.077560 2.130670 2.560358 8 H 2.633774 2.445896 3.704721 2.137557 3.072903 9 C 3.615199 3.941817 4.483890 2.537099 2.819240 10 H 3.994720 4.555308 4.701594 2.767638 2.617128 11 H 4.502078 4.677542 5.442326 3.455946 3.794189 12 C 3.764304 3.965195 4.529688 3.064233 3.429404 13 H 3.840485 3.744753 4.672306 3.429404 4.049886 14 C 4.402987 4.763949 4.934582 3.764304 3.840485 15 H 4.934582 5.185293 5.374750 4.529688 4.672306 16 H 4.763949 5.318903 5.185293 3.965195 3.744753 6 7 8 9 10 6 C 0.000000 7 H 1.087018 0.000000 8 H 1.084978 1.751127 0.000000 9 C 1.550548 2.155888 2.169752 0.000000 10 H 2.169752 2.493101 3.060320 1.084978 0.000000 11 H 2.155888 2.428740 2.493101 1.087018 1.751127 12 C 2.537099 3.455946 2.767638 1.508209 2.137557 13 H 2.819240 3.794189 2.617128 2.196163 3.072903 14 C 3.615199 4.502078 3.994720 2.506121 2.633774 15 H 4.483890 5.442326 4.701594 3.486394 3.704721 16 H 3.941817 4.677542 4.555308 2.766480 2.445896 11 12 13 14 15 11 H 0.000000 12 C 2.130670 0.000000 13 H 2.560358 1.076836 0.000000 14 C 3.168610 1.315655 2.072380 0.000000 15 H 4.077560 2.091094 2.415618 1.073274 0.000000 16 H 3.463095 2.092473 3.042193 1.074603 1.824446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125546 2.197911 -0.982567 2 1 0 -1.181445 2.382618 -0.906858 3 1 0 0.380026 2.660369 -1.808670 4 6 0 0.511803 1.444105 -0.112790 5 1 0 1.570029 1.278829 -0.224231 6 6 0 -0.125546 0.765041 1.073528 7 1 0 0.287423 1.179865 1.989491 8 1 0 -1.193211 0.957934 1.081243 9 6 0 0.125546 -0.765041 1.073528 10 1 0 1.193211 -0.957934 1.081243 11 1 0 -0.287423 -1.179865 1.989491 12 6 0 -0.511803 -1.444105 -0.112790 13 1 0 -1.570029 -1.278829 -0.224231 14 6 0 0.125546 -2.197911 -0.982567 15 1 0 -0.380026 -2.660369 -1.808670 16 1 0 1.181445 -2.382618 -0.906858 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7639658 2.1797669 1.7806704 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7029892521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircbernyoptlastircpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000000 0.000000 0.011790 Ang= 1.35 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666144 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000019064 0.000019245 0.000022991 2 1 -0.000014760 0.000005860 -0.000002585 3 1 0.000006120 -0.000000221 -0.000006386 4 6 0.000052959 -0.000012353 -0.000123442 5 1 -0.000008723 0.000028767 0.000011327 6 6 0.000046613 -0.000053411 0.000092694 7 1 0.000015405 0.000030552 0.000026469 8 1 -0.000020928 -0.000018449 -0.000012100 9 6 -0.000046632 -0.000053395 -0.000092694 10 1 0.000020921 -0.000018456 0.000012100 11 1 -0.000015394 0.000030557 -0.000026469 12 6 -0.000052963 -0.000012334 0.000123442 13 1 0.000008733 0.000028764 -0.000011327 14 6 0.000019071 0.000019239 -0.000022991 15 1 -0.000006120 -0.000000219 0.000006386 16 1 0.000014762 0.000005855 0.000002585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123442 RMS 0.000039392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105012 RMS 0.000032335 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.71D-05 DEPred=-1.01D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0783D+00 Trust test= 8.61D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00138 0.00220 0.00360 0.02400 0.02470 Eigenvalues --- 0.03670 0.03733 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05347 0.08709 0.09583 Eigenvalues --- 0.12629 0.12726 0.12927 0.13468 0.14032 Eigenvalues --- 0.14430 0.15733 0.16026 0.19394 0.20087 Eigenvalues --- 0.22865 0.24457 0.29946 0.33092 0.33174 Eigenvalues --- 0.36371 0.36390 0.37282 0.37541 0.38743 Eigenvalues --- 0.38792 0.39408 0.39455 0.39944 0.39952 Eigenvalues --- 0.74236 0.74311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.25313524D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90393 0.09607 Iteration 1 RMS(Cart)= 0.00924878 RMS(Int)= 0.00003285 Iteration 2 RMS(Cart)= 0.00004583 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 2.14D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 0.00006 -0.00009 -0.00003 2.03068 R2 2.02819 0.00001 0.00001 0.00001 0.00002 2.02822 R3 2.48623 0.00001 0.00003 -0.00003 0.00000 2.48623 R4 2.03493 -0.00001 0.00010 -0.00012 -0.00002 2.03491 R5 2.85010 0.00007 -0.00006 0.00024 0.00018 2.85028 R6 2.05417 -0.00003 -0.00005 -0.00008 -0.00012 2.05404 R7 2.05031 -0.00001 -0.00002 -0.00006 -0.00007 2.05024 R8 2.93011 0.00006 0.00035 0.00025 0.00060 2.93071 R9 2.05031 -0.00001 -0.00002 -0.00006 -0.00007 2.05024 R10 2.05417 -0.00003 -0.00005 -0.00008 -0.00012 2.05404 R11 2.85010 0.00007 -0.00006 0.00024 0.00018 2.85028 R12 2.03493 -0.00001 0.00010 -0.00012 -0.00002 2.03491 R13 2.48623 0.00001 0.00003 -0.00003 0.00000 2.48623 R14 2.02819 0.00001 0.00001 0.00001 0.00002 2.02822 R15 2.03071 0.00000 0.00006 -0.00009 -0.00003 2.03068 A1 2.02976 0.00001 0.00001 0.00004 0.00005 2.02981 A2 2.12693 0.00000 0.00002 -0.00006 -0.00004 2.12689 A3 2.12649 0.00000 -0.00002 0.00002 0.00000 2.12648 A4 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A5 2.18127 -0.00002 0.00011 -0.00014 -0.00002 2.18125 A6 2.01261 0.00003 -0.00011 0.00017 0.00006 2.01267 A7 1.90756 0.00000 0.00007 -0.00012 -0.00005 1.90750 A8 1.91919 0.00007 0.00023 0.00017 0.00040 1.91959 A9 1.95613 -0.00011 -0.00050 -0.00018 -0.00068 1.95545 A10 1.87550 -0.00002 0.00012 -0.00005 0.00006 1.87556 A11 1.89131 0.00007 0.00022 0.00026 0.00048 1.89180 A12 1.91218 -0.00001 -0.00011 -0.00007 -0.00018 1.91200 A13 1.91218 -0.00001 -0.00011 -0.00007 -0.00018 1.91200 A14 1.89131 0.00007 0.00022 0.00026 0.00048 1.89180 A15 1.95613 -0.00011 -0.00050 -0.00018 -0.00068 1.95545 A16 1.87550 -0.00002 0.00012 -0.00005 0.00006 1.87556 A17 1.91919 0.00007 0.00023 0.00017 0.00040 1.91959 A18 1.90756 0.00000 0.00007 -0.00012 -0.00005 1.90750 A19 2.01261 0.00003 -0.00011 0.00017 0.00006 2.01267 A20 2.18127 -0.00002 0.00011 -0.00014 -0.00002 2.18125 A21 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A22 2.12649 0.00000 -0.00002 0.00002 0.00000 2.12648 A23 2.12693 0.00000 0.00002 -0.00006 -0.00004 2.12689 A24 2.02976 0.00001 0.00001 0.00004 0.00005 2.02981 D1 3.13719 -0.00002 -0.00019 -0.00039 -0.00058 3.13661 D2 -0.00634 0.00000 0.00078 -0.00006 0.00072 -0.00562 D3 -0.00151 -0.00002 -0.00008 -0.00038 -0.00046 -0.00197 D4 3.13815 0.00001 0.00089 -0.00005 0.00084 3.13899 D5 -2.01600 -0.00002 -0.00923 0.00069 -0.00853 -2.02453 D6 0.03882 -0.00001 -0.00891 0.00065 -0.00826 0.03056 D7 2.17022 -0.00004 -0.00922 0.00056 -0.00867 2.16155 D8 1.12373 0.00000 -0.00829 0.00101 -0.00729 1.11645 D9 -3.10463 0.00002 -0.00798 0.00097 -0.00701 -3.11164 D10 -0.97323 -0.00002 -0.00829 0.00087 -0.00742 -0.98065 D11 1.02129 -0.00002 -0.00574 -0.00146 -0.00720 1.01408 D12 3.06268 -0.00001 -0.00554 -0.00142 -0.00696 3.05572 D13 -1.11411 -0.00003 -0.00562 -0.00151 -0.00713 -1.12123 D14 -1.08511 0.00000 -0.00566 -0.00138 -0.00703 -1.09214 D15 0.95628 0.00001 -0.00545 -0.00133 -0.00678 0.94949 D16 3.06268 -0.00001 -0.00554 -0.00142 -0.00696 3.05572 D17 -3.12650 -0.00001 -0.00586 -0.00142 -0.00728 -3.13378 D18 -1.08511 0.00000 -0.00566 -0.00138 -0.00703 -1.09214 D19 1.02129 -0.00002 -0.00574 -0.00146 -0.00720 1.01408 D20 -0.97323 -0.00002 -0.00829 0.00087 -0.00742 -0.98065 D21 2.17022 -0.00004 -0.00922 0.00056 -0.00867 2.16155 D22 -3.10463 0.00002 -0.00798 0.00097 -0.00701 -3.11164 D23 0.03882 -0.00001 -0.00891 0.00065 -0.00826 0.03056 D24 1.12373 0.00000 -0.00829 0.00101 -0.00729 1.11645 D25 -2.01600 -0.00002 -0.00923 0.00069 -0.00853 -2.02453 D26 3.13815 0.00001 0.00089 -0.00005 0.00084 3.13899 D27 -0.00634 0.00000 0.00078 -0.00006 0.00072 -0.00562 D28 -0.00151 -0.00002 -0.00008 -0.00038 -0.00046 -0.00197 D29 3.13719 -0.00002 -0.00019 -0.00039 -0.00058 3.13661 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.027143 0.001800 NO RMS Displacement 0.009259 0.001200 NO Predicted change in Energy=-1.048645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136531 0.986614 0.498831 2 1 0 2.128345 0.919082 1.571263 3 1 0 2.680263 1.810955 0.078401 4 6 0 1.511941 0.109430 -0.257067 5 1 0 1.539121 0.213051 -1.328551 6 6 0 0.731469 -1.074514 0.256863 7 1 0 1.211074 -1.991962 -0.074396 8 1 0 0.735350 -1.078506 1.341788 9 6 0 -0.731842 -1.074260 -0.256860 10 1 0 -0.735724 -1.078254 -1.341786 11 1 0 -1.211766 -1.991541 0.074401 12 6 0 -1.511903 0.109956 0.257067 13 1 0 -1.539046 0.213589 1.328551 14 6 0 -2.136188 0.987356 -0.498833 15 1 0 -2.679633 1.811886 -0.078405 16 1 0 -2.128025 0.919819 -1.571265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074587 0.000000 3 H 1.073286 1.824469 0.000000 4 C 1.315655 2.092435 2.091101 0.000000 5 H 2.072348 3.042136 2.415578 1.076826 0.000000 6 C 2.506192 2.766466 3.486485 1.508305 2.196284 7 H 3.171274 3.467529 4.079711 2.130666 2.557851 8 H 2.634124 2.446110 3.705107 2.137902 3.073252 9 C 3.611902 3.936511 4.480996 2.536865 2.821872 10 H 3.987656 4.547317 4.693978 2.763911 2.615829 11 H 4.501183 4.676395 5.441221 3.455797 3.794190 12 C 3.760060 3.953884 4.527646 3.067241 3.439994 13 H 3.846541 3.742511 4.681562 3.439994 4.066363 14 C 4.387649 4.740907 4.920337 3.760060 3.846541 15 H 4.920337 5.160926 5.362190 4.527646 4.681562 16 H 4.740907 5.290763 5.160926 3.953884 3.742511 6 7 8 9 10 6 C 0.000000 7 H 1.086952 0.000000 8 H 1.084940 1.751083 0.000000 9 C 1.550867 2.156477 2.169872 0.000000 10 H 2.169872 2.496230 3.060331 1.084940 0.000000 11 H 2.156477 2.427406 2.496230 1.086952 1.751083 12 C 2.536865 3.455797 2.763911 1.508305 2.137902 13 H 2.821872 3.794190 2.615829 2.196284 3.073252 14 C 3.611902 4.501183 3.987656 2.506192 2.634124 15 H 4.480996 5.441221 4.693978 3.486485 3.705107 16 H 3.936511 4.676395 4.547317 2.766466 2.446110 11 12 13 14 15 11 H 0.000000 12 C 2.130666 0.000000 13 H 2.557851 1.076826 0.000000 14 C 3.171274 1.315655 2.072348 0.000000 15 H 4.079711 2.091101 2.415578 1.073286 0.000000 16 H 3.467529 2.092435 3.042136 1.074587 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128930 2.190033 -0.986646 2 1 0 -1.187184 2.364030 -0.919111 3 1 0 0.377675 2.654361 -1.811081 4 6 0 0.509996 1.446339 -0.109353 5 1 0 1.570539 1.291214 -0.212980 6 6 0 -0.128930 0.764640 1.074726 7 1 0 0.278966 1.181208 1.992091 8 1 0 -1.197449 0.952639 1.078719 9 6 0 0.128930 -0.764640 1.074726 10 1 0 1.197449 -0.952639 1.078719 11 1 0 -0.278966 -1.181208 1.992091 12 6 0 -0.509996 -1.446339 -0.109353 13 1 0 -1.570539 -1.291214 -0.212980 14 6 0 0.128930 -2.190033 -0.986646 15 1 0 -0.377675 -2.654361 -1.811081 16 1 0 1.187184 -2.364030 -0.919111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7410766 2.1877558 1.7844329 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7427104290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircbernyoptlastircpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001220 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666990 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000003943 -0.000002422 -0.000001674 2 1 0.000001119 -0.000000221 0.000000794 3 1 -0.000000316 -0.000000186 0.000000444 4 6 -0.000005983 0.000001809 0.000010120 5 1 -0.000000930 -0.000000548 -0.000001332 6 6 -0.000006162 0.000003122 -0.000008332 7 1 -0.000000725 -0.000001911 -0.000002686 8 1 -0.000000444 0.000000358 0.000001559 9 6 0.000006163 0.000003120 0.000008332 10 1 0.000000444 0.000000358 -0.000001559 11 1 0.000000725 -0.000001911 0.000002686 12 6 0.000005984 0.000001807 -0.000010120 13 1 0.000000930 -0.000000548 0.000001332 14 6 -0.000003944 -0.000002420 0.000001674 15 1 0.000000316 -0.000000186 -0.000000444 16 1 -0.000001119 -0.000000221 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010120 RMS 0.000003548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009330 RMS 0.000003042 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.46D-07 DEPred=-1.05D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0400D-01 Trust test= 8.06D-01 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00220 0.00361 0.02400 0.02469 Eigenvalues --- 0.03670 0.03732 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05347 0.08710 0.09583 Eigenvalues --- 0.12629 0.12726 0.12927 0.13471 0.14032 Eigenvalues --- 0.14424 0.15733 0.16020 0.19394 0.20077 Eigenvalues --- 0.22880 0.24457 0.29914 0.33092 0.33181 Eigenvalues --- 0.36371 0.36389 0.37282 0.37541 0.38746 Eigenvalues --- 0.38792 0.39413 0.39455 0.39944 0.39952 Eigenvalues --- 0.74236 0.74315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.28064894D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90937 0.09935 -0.00872 Iteration 1 RMS(Cart)= 0.00172062 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.66D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00000 0.00001 0.00000 2.48623 R4 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R5 2.85028 -0.00001 -0.00001 0.00001 0.00000 2.85028 R6 2.05404 0.00000 0.00002 0.00000 0.00001 2.05406 R7 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R8 2.93071 -0.00001 -0.00009 -0.00001 -0.00010 2.93062 R9 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R10 2.05404 0.00000 0.00002 0.00000 0.00001 2.05406 R11 2.85028 -0.00001 -0.00001 0.00001 0.00000 2.85028 R12 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R13 2.48623 0.00000 0.00000 0.00001 0.00000 2.48623 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A3 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A4 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A5 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A6 2.01267 0.00000 0.00000 0.00000 0.00000 2.01268 A7 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91959 -0.00001 -0.00006 0.00002 -0.00004 1.91955 A9 1.95545 0.00001 0.00011 -0.00004 0.00007 1.95552 A10 1.87556 0.00000 -0.00002 0.00001 -0.00001 1.87555 A11 1.89180 -0.00001 -0.00006 0.00002 -0.00004 1.89176 A12 1.91200 0.00000 0.00003 -0.00001 0.00002 1.91201 A13 1.91200 0.00000 0.00003 -0.00001 0.00002 1.91201 A14 1.89180 -0.00001 -0.00006 0.00002 -0.00004 1.89176 A15 1.95545 0.00001 0.00011 -0.00004 0.00007 1.95552 A16 1.87556 0.00000 -0.00002 0.00001 -0.00001 1.87555 A17 1.91959 -0.00001 -0.00006 0.00002 -0.00004 1.91955 A18 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A19 2.01267 0.00000 0.00000 0.00000 0.00000 2.01268 A20 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A22 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A23 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 3.13661 0.00000 0.00007 -0.00004 0.00003 3.13664 D2 -0.00562 0.00000 -0.00014 0.00001 -0.00013 -0.00574 D3 -0.00197 0.00000 0.00005 -0.00003 0.00002 -0.00195 D4 3.13899 0.00000 -0.00016 0.00002 -0.00014 3.13885 D5 -2.02453 0.00000 0.00161 0.00004 0.00165 -2.02288 D6 0.03056 0.00000 0.00156 0.00006 0.00162 0.03218 D7 2.16155 0.00000 0.00162 0.00003 0.00166 2.16321 D8 1.11645 0.00000 0.00141 0.00009 0.00150 1.11795 D9 -3.11164 0.00000 0.00136 0.00011 0.00147 -3.11017 D10 -0.98065 0.00000 0.00143 0.00008 0.00151 -0.97915 D11 1.01408 0.00000 0.00117 0.00014 0.00131 1.01540 D12 3.05572 0.00000 0.00113 0.00015 0.00129 3.05701 D13 -1.12123 0.00000 0.00116 0.00015 0.00131 -1.11993 D14 -1.09214 0.00000 0.00115 0.00015 0.00130 -1.09085 D15 0.94949 0.00000 0.00111 0.00016 0.00127 0.95076 D16 3.05572 0.00000 0.00113 0.00015 0.00129 3.05701 D17 -3.13378 0.00000 0.00119 0.00013 0.00132 -3.13246 D18 -1.09214 0.00000 0.00115 0.00015 0.00130 -1.09085 D19 1.01408 0.00000 0.00117 0.00014 0.00131 1.01540 D20 -0.98065 0.00000 0.00143 0.00008 0.00151 -0.97915 D21 2.16155 0.00000 0.00162 0.00003 0.00166 2.16321 D22 -3.11164 0.00000 0.00136 0.00011 0.00147 -3.11017 D23 0.03056 0.00000 0.00156 0.00006 0.00162 0.03218 D24 1.11645 0.00000 0.00141 0.00009 0.00150 1.11795 D25 -2.02453 0.00000 0.00161 0.00004 0.00165 -2.02288 D26 3.13899 0.00000 -0.00016 0.00002 -0.00014 3.13885 D27 -0.00562 0.00000 -0.00014 0.00001 -0.00013 -0.00574 D28 -0.00197 0.00000 0.00005 -0.00003 0.00002 -0.00195 D29 3.13661 0.00000 0.00007 -0.00004 0.00003 3.13664 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005011 0.001800 NO RMS Displacement 0.001720 0.001200 NO Predicted change in Energy=-3.270728D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137737 0.985930 0.499705 2 1 0 2.130996 0.916868 1.572053 3 1 0 2.681290 1.810608 0.079711 4 6 0 1.511692 0.110127 -0.256595 5 1 0 1.537469 0.215259 -1.327967 6 6 0 0.731496 -1.074269 0.256709 7 1 0 1.211195 -1.991436 -0.075216 8 1 0 0.735610 -1.078938 1.341636 9 6 0 -0.731869 -1.074015 -0.256707 10 1 0 -0.735985 -1.078685 -1.341633 11 1 0 -1.211887 -1.991015 0.075220 12 6 0 -1.511653 0.110653 0.256595 13 1 0 -1.537394 0.215796 1.327966 14 6 0 -2.137394 0.986672 -0.499708 15 1 0 -2.680661 1.811540 -0.079715 16 1 0 -2.130677 0.917605 -1.572055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073285 1.824467 0.000000 4 C 1.315657 2.092444 2.091100 0.000000 5 H 2.072352 3.042144 2.415579 1.076826 0.000000 6 C 2.506189 2.766470 3.486480 1.508304 2.196287 7 H 3.170761 3.466664 4.079304 2.130672 2.558387 8 H 2.634101 2.446106 3.705078 2.137878 3.073223 9 C 3.612502 3.937508 4.481505 2.536880 2.821298 10 H 3.988915 4.548778 4.695317 2.764531 2.615927 11 H 4.501374 4.676661 5.441433 3.455833 3.794145 12 C 3.760753 3.955920 4.527904 3.066591 3.437867 13 H 3.845220 3.742748 4.679623 3.437867 4.063098 14 C 4.390396 4.745126 4.922837 3.760753 3.845220 15 H 4.922837 5.165348 5.364321 4.527904 4.679623 16 H 4.745126 5.295968 5.165348 3.955920 3.742748 6 7 8 9 10 6 C 0.000000 7 H 1.086960 0.000000 8 H 1.084944 1.751086 0.000000 9 C 1.550817 2.156408 2.169843 0.000000 10 H 2.169843 2.495684 3.060315 1.084944 0.000000 11 H 2.156408 2.427747 2.495684 1.086960 1.751086 12 C 2.536880 3.455833 2.764531 1.508304 2.137878 13 H 2.821298 3.794145 2.615927 2.196287 3.073223 14 C 3.612502 4.501374 3.988915 2.506189 2.634101 15 H 4.481505 5.441433 4.695317 3.486480 3.705078 16 H 3.937508 4.676661 4.548778 2.766470 2.446106 11 12 13 14 15 11 H 0.000000 12 C 2.130672 0.000000 13 H 2.558387 1.076826 0.000000 14 C 3.170761 1.315657 2.072352 0.000000 15 H 4.079304 2.091100 2.415579 1.073285 0.000000 16 H 3.466664 2.092444 3.042144 1.074590 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128338 2.191443 -0.985905 2 1 0 -1.186164 2.367453 -0.916841 3 1 0 0.378072 2.655381 -1.810679 4 6 0 0.510312 1.445883 -0.109995 5 1 0 1.570417 1.288791 -0.215132 6 6 0 -0.128338 0.764714 1.074537 7 1 0 0.280467 1.181028 1.991621 8 1 0 -1.196712 0.953552 1.079207 9 6 0 0.128338 -0.764714 1.074537 10 1 0 1.196712 -0.953552 1.079207 11 1 0 -0.280467 -1.181028 1.991621 12 6 0 -0.510312 -1.445883 -0.109995 13 1 0 -1.570417 -1.288791 -0.215132 14 6 0 0.128338 -2.191443 -0.985905 15 1 0 -0.378072 -2.655381 -1.810679 16 1 0 1.186164 -2.367453 -0.916841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450973 2.1863692 1.7837841 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7359258500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircbernyoptlastircpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000219 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667023 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000327 0.000000235 0.000000180 2 1 -0.000000077 0.000000009 -0.000000049 3 1 0.000000036 0.000000006 -0.000000034 4 6 0.000000302 -0.000000006 -0.000000950 5 1 0.000000076 0.000000108 0.000000166 6 6 0.000000365 -0.000000551 0.000000528 7 1 0.000000002 0.000000189 0.000000228 8 1 -0.000000016 0.000000009 -0.000000085 9 6 -0.000000365 -0.000000550 -0.000000528 10 1 0.000000016 0.000000009 0.000000085 11 1 -0.000000002 0.000000189 -0.000000228 12 6 -0.000000302 -0.000000005 0.000000950 13 1 -0.000000076 0.000000108 -0.000000166 14 6 0.000000327 0.000000235 -0.000000180 15 1 -0.000000036 0.000000006 0.000000034 16 1 0.000000077 0.000000009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001040 RMS 0.000000280 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.34D-08 DEPred=-3.27D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00161 0.00220 0.00362 0.02400 0.02463 Eigenvalues --- 0.03670 0.03730 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05272 0.05349 0.08710 0.09583 Eigenvalues --- 0.12629 0.12724 0.12927 0.13463 0.14032 Eigenvalues --- 0.14401 0.15733 0.15999 0.19394 0.20063 Eigenvalues --- 0.22810 0.24457 0.29897 0.33092 0.33222 Eigenvalues --- 0.36371 0.36387 0.37282 0.37541 0.38764 Eigenvalues --- 0.38792 0.39450 0.39455 0.39944 0.39955 Eigenvalues --- 0.74236 0.74361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.03772350D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.97172 0.03082 -0.00300 0.00046 Iteration 1 RMS(Cart)= 0.00011517 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93062 0.00000 0.00001 0.00000 0.00001 2.93062 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R11 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A3 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A4 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A5 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A6 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A7 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A9 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95551 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A12 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A13 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A14 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A15 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95551 A16 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A17 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A18 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A19 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A20 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D2 -0.00574 0.00000 0.00001 0.00000 0.00001 -0.00573 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.13885 0.00000 0.00001 0.00000 0.00001 3.13886 D5 -2.02288 0.00000 -0.00011 0.00000 -0.00011 -2.02300 D6 0.03218 0.00000 -0.00011 0.00000 -0.00011 0.03207 D7 2.16321 0.00000 -0.00011 0.00000 -0.00011 2.16309 D8 1.11795 0.00000 -0.00010 0.00000 -0.00010 1.11785 D9 -3.11017 0.00000 -0.00010 0.00000 -0.00010 -3.11027 D10 -0.97915 0.00000 -0.00010 0.00000 -0.00010 -0.97925 D11 1.01540 0.00000 -0.00008 0.00000 -0.00008 1.01532 D12 3.05701 0.00000 -0.00008 0.00000 -0.00008 3.05693 D13 -1.11993 0.00000 -0.00008 0.00000 -0.00008 -1.12001 D14 -1.09085 0.00000 -0.00008 0.00000 -0.00008 -1.09093 D15 0.95076 0.00000 -0.00008 0.00000 -0.00008 0.95068 D16 3.05701 0.00000 -0.00008 0.00000 -0.00008 3.05693 D17 -3.13246 0.00000 -0.00008 0.00000 -0.00008 -3.13254 D18 -1.09085 0.00000 -0.00008 0.00000 -0.00008 -1.09093 D19 1.01540 0.00000 -0.00008 0.00000 -0.00008 1.01532 D20 -0.97915 0.00000 -0.00010 0.00000 -0.00010 -0.97925 D21 2.16321 0.00000 -0.00011 0.00000 -0.00011 2.16309 D22 -3.11017 0.00000 -0.00010 0.00000 -0.00010 -3.11027 D23 0.03218 0.00000 -0.00011 0.00000 -0.00011 0.03207 D24 1.11795 0.00000 -0.00010 0.00000 -0.00010 1.11785 D25 -2.02288 0.00000 -0.00011 0.00000 -0.00011 -2.02300 D26 3.13885 0.00000 0.00001 0.00000 0.00001 3.13886 D27 -0.00574 0.00000 0.00001 0.00000 0.00001 -0.00573 D28 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D29 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.551462D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8383 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7062 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9757 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.292 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9824 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.043 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4612 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3896 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5504 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5504 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3896 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.043 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4612 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9824 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.292 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3181 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9757 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7062 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8383 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7162 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.329 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1118 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.843 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.9027 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8436 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9426 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0538 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.1998 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1009 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1781 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1537 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.501 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 54.4746 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1537 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.4766 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.501 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1781 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1009 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9426 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1998 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8436 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0538 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9027 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.843 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.329 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1118 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137737 0.985930 0.499705 2 1 0 2.130996 0.916868 1.572053 3 1 0 2.681290 1.810608 0.079711 4 6 0 1.511692 0.110127 -0.256595 5 1 0 1.537469 0.215259 -1.327967 6 6 0 0.731496 -1.074269 0.256709 7 1 0 1.211195 -1.991436 -0.075216 8 1 0 0.735610 -1.078938 1.341636 9 6 0 -0.731869 -1.074015 -0.256707 10 1 0 -0.735985 -1.078685 -1.341633 11 1 0 -1.211887 -1.991015 0.075220 12 6 0 -1.511653 0.110653 0.256595 13 1 0 -1.537394 0.215796 1.327966 14 6 0 -2.137394 0.986672 -0.499708 15 1 0 -2.680661 1.811540 -0.079715 16 1 0 -2.130677 0.917605 -1.572055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073285 1.824467 0.000000 4 C 1.315657 2.092444 2.091100 0.000000 5 H 2.072352 3.042144 2.415579 1.076826 0.000000 6 C 2.506189 2.766470 3.486480 1.508304 2.196287 7 H 3.170761 3.466664 4.079304 2.130672 2.558387 8 H 2.634101 2.446106 3.705078 2.137878 3.073223 9 C 3.612502 3.937508 4.481505 2.536880 2.821298 10 H 3.988915 4.548778 4.695317 2.764531 2.615927 11 H 4.501374 4.676661 5.441433 3.455833 3.794145 12 C 3.760753 3.955920 4.527904 3.066591 3.437867 13 H 3.845220 3.742748 4.679623 3.437867 4.063098 14 C 4.390396 4.745126 4.922837 3.760753 3.845220 15 H 4.922837 5.165348 5.364321 4.527904 4.679623 16 H 4.745126 5.295968 5.165348 3.955920 3.742748 6 7 8 9 10 6 C 0.000000 7 H 1.086960 0.000000 8 H 1.084944 1.751086 0.000000 9 C 1.550817 2.156408 2.169843 0.000000 10 H 2.169843 2.495684 3.060315 1.084944 0.000000 11 H 2.156408 2.427747 2.495684 1.086960 1.751086 12 C 2.536880 3.455833 2.764531 1.508304 2.137878 13 H 2.821298 3.794145 2.615927 2.196287 3.073223 14 C 3.612502 4.501374 3.988915 2.506189 2.634101 15 H 4.481505 5.441433 4.695317 3.486480 3.705078 16 H 3.937508 4.676661 4.548778 2.766470 2.446106 11 12 13 14 15 11 H 0.000000 12 C 2.130672 0.000000 13 H 2.558387 1.076826 0.000000 14 C 3.170761 1.315657 2.072352 0.000000 15 H 4.079304 2.091100 2.415579 1.073285 0.000000 16 H 3.466664 2.092444 3.042144 1.074590 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128338 2.191443 -0.985905 2 1 0 -1.186164 2.367453 -0.916841 3 1 0 0.378072 2.655381 -1.810679 4 6 0 0.510312 1.445883 -0.109995 5 1 0 1.570417 1.288791 -0.215132 6 6 0 -0.128338 0.764714 1.074537 7 1 0 0.280467 1.181028 1.991621 8 1 0 -1.196712 0.953552 1.079207 9 6 0 0.128338 -0.764714 1.074537 10 1 0 1.196712 -0.953552 1.079207 11 1 0 -0.280467 -1.181028 1.991621 12 6 0 -0.510312 -1.445883 -0.109995 13 1 0 -1.570417 -1.288791 -0.215132 14 6 0 0.128338 -2.191443 -0.985905 15 1 0 -0.378072 -2.655381 -1.810679 16 1 0 1.186164 -2.367453 -0.916841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450973 2.1863692 1.7837841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62136 1.62820 1.65841 Alpha virt. eigenvalues -- 1.72969 1.76958 1.97846 2.18684 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399978 0.396373 0.549013 -0.040204 -0.078346 2 H 0.399978 0.472002 -0.021818 -0.055068 0.002328 -0.001964 3 H 0.396373 -0.021818 0.467186 -0.051146 -0.002165 0.002631 4 C 0.549013 -0.055068 -0.051146 5.266734 0.398151 0.267077 5 H -0.040204 0.002328 -0.002165 0.398151 0.461020 -0.041263 6 C -0.078346 -0.001964 0.002631 0.267077 -0.041263 5.458636 7 H 0.000532 0.000080 -0.000064 -0.048816 -0.000154 0.387701 8 H 0.001954 0.002358 0.000056 -0.050529 0.002267 0.391221 9 C 0.000848 0.000001 -0.000071 -0.090294 -0.000404 0.248422 10 H 0.000080 0.000004 0.000001 -0.001257 0.001946 -0.041199 11 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045025 12 C 0.000695 0.000027 0.000006 0.001764 0.000186 -0.090294 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000848 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000532 0.001954 0.000848 0.000080 -0.000049 0.000695 2 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048816 -0.050529 -0.090294 -0.001257 0.003922 0.001764 5 H -0.000154 0.002267 -0.000404 0.001946 -0.000024 0.000186 6 C 0.387701 0.391221 0.248422 -0.041199 -0.045025 -0.090294 7 H 0.503812 -0.023223 -0.045025 -0.001294 -0.001408 0.003922 8 H -0.023223 0.501010 -0.041199 0.002908 -0.001294 -0.001257 9 C -0.045025 -0.041199 5.458636 0.391221 0.387701 0.267077 10 H -0.001294 0.002908 0.391221 0.501010 -0.023223 -0.050529 11 H -0.001408 -0.001294 0.387701 -0.023223 0.503812 -0.048816 12 C 0.003922 -0.001257 0.267077 -0.050529 -0.048816 5.266734 13 H -0.000024 0.001946 -0.041263 0.002267 -0.000154 0.398151 14 C -0.000049 0.000080 -0.078346 0.001954 0.000532 0.549013 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051146 16 H 0.000000 0.000004 -0.001964 0.002358 0.000080 -0.055068 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000404 0.000848 -0.000071 0.000001 7 H -0.000024 -0.000049 0.000001 0.000000 8 H 0.001946 0.000080 0.000001 0.000004 9 C -0.041263 -0.078346 0.002631 -0.001964 10 H 0.002267 0.001954 0.000056 0.002358 11 H -0.000154 0.000532 -0.000064 0.000080 12 C 0.398151 0.549013 -0.051146 -0.055068 13 H 0.461020 -0.040204 -0.002165 0.002328 14 C -0.040204 5.187656 0.396373 0.399978 15 H -0.002165 0.396373 0.467186 -0.021818 16 H 0.002328 0.399978 -0.021818 0.472002 Mulliken charges: 1 1 C -0.418533 2 H 0.202044 3 H 0.209005 4 C -0.190463 5 H 0.218209 6 C -0.457969 7 H 0.224011 8 H 0.213697 9 C -0.457969 10 H 0.213697 11 H 0.224011 12 C -0.190463 13 H 0.218209 14 C -0.418533 15 H 0.209005 16 H 0.202044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007484 4 C 0.027745 6 C -0.020261 9 C -0.020261 12 C 0.027745 14 C -0.007484 Electronic spatial extent (au): = 735.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4082 YY= -41.6939 ZZ= -38.3911 XY= -0.7731 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4229 YY= -2.8628 ZZ= 0.4400 XY= -0.7731 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2397 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1946 XYZ= -0.5211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7671 YYYY= -710.6829 ZZZZ= -250.2802 XXXY= -11.0265 XXXZ= 0.0000 YYYX= -18.4654 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4001 XXZZ= -59.5081 YYZZ= -136.8333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6530 N-N= 2.187359258500D+02 E-N=-9.757228536318D+02 KE= 2.312792854829D+02 Symmetry A KE= 1.166988744151D+02 Symmetry B KE= 1.145804110677D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|PW1413|04-Feb-2016 |0||# opt=calcfc freq rhf/3-21g geom=connectivity genchk||ircbernyoptl astircpoint||0,1|C,2.1377372218,0.9859299933,0.4997054946|H,2.13099598 94,0.9168676421,1.572052854|H,2.6812903449,1.8106083661,0.0797107243|C ,1.5116917061,0.1101273426,-0.256595092|H,1.5374691825,0.2152593812,-1 .3279668048|C,0.7314957169,-1.0742688084,0.2567093529|H,1.2111949997,- 1.9914359023,-0.0752157627|H,0.7356101035,-1.0789378633,1.3416356867|C ,-0.7318689684,-1.0740151032,-0.2567070739|H,-0.7359849777,-1.07868503 26,-1.3416333978|H,-1.2118869263,-1.9910147471,0.0752199896|C,-1.51165 33475,0.110653175,0.256594855|H,-1.5373942898,0.2157964403,1.327966344 5|C,-2.1373944952,0.9866717094,-0.4997075921|H,-2.6806610198,1.8115398 024,-0.0797145737|H,-2.1306772619,0.9176047421,-1.5720548049||Version= EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=8.904e-009|RMSF=2.925e- 007|Dipole=-0.000026,-0.1496916,0.0000002|Quadrupole=-2.2073677,0.3270 951,1.8802725,0.0004402,-0.1180954,0.0000222|PG=C02 [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 16:34:18 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircbernyoptlastircpoint.chk" ----------------------- ircbernyoptlastircpoint ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1377372218,0.9859299933,0.4997054946 H,0,2.1309959894,0.9168676421,1.572052854 H,0,2.6812903449,1.8106083661,0.0797107243 C,0,1.5116917061,0.1101273426,-0.256595092 H,0,1.5374691825,0.2152593812,-1.3279668048 C,0,0.7314957169,-1.0742688084,0.2567093529 H,0,1.2111949997,-1.9914359023,-0.0752157627 H,0,0.7356101035,-1.0789378633,1.3416356867 C,0,-0.7318689684,-1.0740151032,-0.2567070739 H,0,-0.7359849777,-1.0786850326,-1.3416333978 H,0,-1.2118869263,-1.9910147471,0.0752199896 C,0,-1.5116533475,0.110653175,0.256594855 H,0,-1.5373942898,0.2157964403,1.3279663445 C,0,-2.1373944952,0.9866717094,-0.4997075921 H,0,-2.6806610198,1.8115398024,-0.0797145737 H,0,-2.1306772619,0.9176047421,-1.5720548049 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0733 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0768 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5083 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.087 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3157 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2993 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8623 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8383 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.7062 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.9757 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3181 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.292 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.9824 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.043 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.4612 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.3896 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.5504 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.5504 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.3896 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.043 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.4612 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9824 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.292 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.3181 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.9757 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.7062 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8383 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8623 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2993 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.7162 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.329 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1118 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.843 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -115.9027 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 1.8436 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 123.9426 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 64.0538 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -178.1998 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -56.1009 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.1781 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 175.1537 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -64.1672 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -62.501 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 54.4746 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 175.1537 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -179.4766 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -62.501 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 58.1781 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -56.1009 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 123.9426 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -178.1998 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 1.8436 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 64.0538 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -115.9027 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 179.843 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -0.329 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -0.1118 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 179.7162 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137737 0.985930 0.499705 2 1 0 2.130996 0.916868 1.572053 3 1 0 2.681290 1.810608 0.079711 4 6 0 1.511692 0.110127 -0.256595 5 1 0 1.537469 0.215259 -1.327967 6 6 0 0.731496 -1.074269 0.256709 7 1 0 1.211195 -1.991436 -0.075216 8 1 0 0.735610 -1.078938 1.341636 9 6 0 -0.731869 -1.074015 -0.256707 10 1 0 -0.735985 -1.078685 -1.341633 11 1 0 -1.211887 -1.991015 0.075220 12 6 0 -1.511653 0.110653 0.256595 13 1 0 -1.537394 0.215796 1.327966 14 6 0 -2.137394 0.986672 -0.499708 15 1 0 -2.680661 1.811540 -0.079715 16 1 0 -2.130677 0.917605 -1.572055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073285 1.824467 0.000000 4 C 1.315657 2.092444 2.091100 0.000000 5 H 2.072352 3.042144 2.415579 1.076826 0.000000 6 C 2.506189 2.766470 3.486480 1.508304 2.196287 7 H 3.170761 3.466664 4.079304 2.130672 2.558387 8 H 2.634101 2.446106 3.705078 2.137878 3.073223 9 C 3.612502 3.937508 4.481505 2.536880 2.821298 10 H 3.988915 4.548778 4.695317 2.764531 2.615927 11 H 4.501374 4.676661 5.441433 3.455833 3.794145 12 C 3.760753 3.955920 4.527904 3.066591 3.437867 13 H 3.845220 3.742748 4.679623 3.437867 4.063098 14 C 4.390396 4.745126 4.922837 3.760753 3.845220 15 H 4.922837 5.165348 5.364321 4.527904 4.679623 16 H 4.745126 5.295968 5.165348 3.955920 3.742748 6 7 8 9 10 6 C 0.000000 7 H 1.086960 0.000000 8 H 1.084944 1.751086 0.000000 9 C 1.550817 2.156408 2.169843 0.000000 10 H 2.169843 2.495684 3.060315 1.084944 0.000000 11 H 2.156408 2.427747 2.495684 1.086960 1.751086 12 C 2.536880 3.455833 2.764531 1.508304 2.137878 13 H 2.821298 3.794145 2.615927 2.196287 3.073223 14 C 3.612502 4.501374 3.988915 2.506189 2.634101 15 H 4.481505 5.441433 4.695317 3.486480 3.705078 16 H 3.937508 4.676661 4.548778 2.766470 2.446106 11 12 13 14 15 11 H 0.000000 12 C 2.130672 0.000000 13 H 2.558387 1.076826 0.000000 14 C 3.170761 1.315657 2.072352 0.000000 15 H 4.079304 2.091100 2.415579 1.073285 0.000000 16 H 3.466664 2.092444 3.042144 1.074590 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128338 2.191443 -0.985905 2 1 0 -1.186164 2.367453 -0.916841 3 1 0 0.378072 2.655381 -1.810679 4 6 0 0.510312 1.445883 -0.109995 5 1 0 1.570417 1.288791 -0.215132 6 6 0 -0.128338 0.764714 1.074537 7 1 0 0.280467 1.181028 1.991621 8 1 0 -1.196712 0.953552 1.079207 9 6 0 0.128338 -0.764714 1.074537 10 1 0 1.196712 -0.953552 1.079207 11 1 0 -0.280467 -1.181028 1.991621 12 6 0 -0.510312 -1.445883 -0.109995 13 1 0 -1.570417 -1.288791 -0.215132 14 6 0 0.128338 -2.191443 -0.985905 15 1 0 -0.378072 -2.655381 -1.810679 16 1 0 1.186164 -2.367453 -0.916841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450973 2.1863692 1.7837841 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7359258500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircbernyoptlastircpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667023 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 8.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.75D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.08D-02 3.48D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 9.44D-04 6.99D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.54D-05 8.41D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.48D-07 7.94D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.80D-10 4.77D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.13D-12 3.95D-07. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.80D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62136 1.62820 1.65841 Alpha virt. eigenvalues -- 1.72969 1.76958 1.97846 2.18684 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399978 0.396373 0.549013 -0.040204 -0.078346 2 H 0.399978 0.472002 -0.021818 -0.055068 0.002328 -0.001964 3 H 0.396373 -0.021818 0.467186 -0.051146 -0.002165 0.002631 4 C 0.549013 -0.055068 -0.051146 5.266734 0.398151 0.267077 5 H -0.040204 0.002328 -0.002165 0.398151 0.461020 -0.041263 6 C -0.078346 -0.001964 0.002631 0.267077 -0.041263 5.458636 7 H 0.000532 0.000080 -0.000064 -0.048816 -0.000154 0.387701 8 H 0.001954 0.002358 0.000056 -0.050529 0.002267 0.391221 9 C 0.000848 0.000001 -0.000071 -0.090294 -0.000404 0.248422 10 H 0.000080 0.000004 0.000001 -0.001257 0.001946 -0.041199 11 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045025 12 C 0.000695 0.000027 0.000006 0.001764 0.000186 -0.090294 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000848 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000532 0.001954 0.000848 0.000080 -0.000049 0.000695 2 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048816 -0.050529 -0.090294 -0.001257 0.003922 0.001764 5 H -0.000154 0.002267 -0.000404 0.001946 -0.000024 0.000186 6 C 0.387701 0.391221 0.248422 -0.041199 -0.045025 -0.090294 7 H 0.503812 -0.023223 -0.045025 -0.001294 -0.001408 0.003922 8 H -0.023223 0.501010 -0.041199 0.002908 -0.001294 -0.001257 9 C -0.045025 -0.041199 5.458636 0.391221 0.387701 0.267077 10 H -0.001294 0.002908 0.391221 0.501010 -0.023223 -0.050529 11 H -0.001408 -0.001294 0.387701 -0.023223 0.503812 -0.048816 12 C 0.003922 -0.001257 0.267077 -0.050529 -0.048816 5.266734 13 H -0.000024 0.001946 -0.041263 0.002267 -0.000154 0.398151 14 C -0.000049 0.000080 -0.078346 0.001954 0.000532 0.549013 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051146 16 H 0.000000 0.000004 -0.001964 0.002358 0.000080 -0.055068 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000404 0.000848 -0.000071 0.000001 7 H -0.000024 -0.000049 0.000001 0.000000 8 H 0.001946 0.000080 0.000001 0.000004 9 C -0.041263 -0.078346 0.002631 -0.001964 10 H 0.002267 0.001954 0.000056 0.002358 11 H -0.000154 0.000532 -0.000064 0.000080 12 C 0.398151 0.549013 -0.051146 -0.055068 13 H 0.461020 -0.040204 -0.002165 0.002328 14 C -0.040204 5.187656 0.396373 0.399978 15 H -0.002165 0.396373 0.467186 -0.021818 16 H 0.002328 0.399978 -0.021818 0.472002 Mulliken charges: 1 1 C -0.418533 2 H 0.202044 3 H 0.209005 4 C -0.190463 5 H 0.218209 6 C -0.457969 7 H 0.224011 8 H 0.213697 9 C -0.457969 10 H 0.213697 11 H 0.224011 12 C -0.190463 13 H 0.218209 14 C -0.418533 15 H 0.209005 16 H 0.202044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007484 4 C 0.027745 6 C -0.020261 9 C -0.020261 12 C 0.027745 14 C -0.007484 APT charges: 1 1 C -0.133339 2 H 0.035502 3 H 0.032793 4 C 0.012789 5 H 0.013574 6 C 0.101878 7 H -0.042523 8 H -0.020673 9 C 0.101878 10 H -0.020673 11 H -0.042523 12 C 0.012789 13 H 0.013574 14 C -0.133339 15 H 0.032793 16 H 0.035502 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065044 4 C 0.026363 6 C 0.038682 9 C 0.038682 12 C 0.026363 14 C -0.065044 Electronic spatial extent (au): = 735.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4082 YY= -41.6939 ZZ= -38.3911 XY= -0.7731 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4229 YY= -2.8628 ZZ= 0.4400 XY= -0.7731 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2397 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1946 XYZ= -0.5211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7671 YYYY= -710.6829 ZZZZ= -250.2802 XXXY= -11.0265 XXXZ= 0.0000 YYYX= -18.4654 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4001 XXZZ= -59.5081 YYZZ= -136.8333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6530 N-N= 2.187359258500D+02 E-N=-9.757228535437D+02 KE= 2.312792854530D+02 Symmetry A KE= 1.166988743968D+02 Symmetry B KE= 1.145804110561D+02 Exact polarizability: 53.212 -9.326 55.284 0.000 0.000 59.710 Approx polarizability: 49.802 -8.867 40.924 0.000 0.000 50.326 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4921 -0.2048 -0.1088 0.0098 0.0136 0.0754 Low frequencies --- 63.6393 98.1975 113.3701 Diagonal vibrational polarizability: 0.7520883 4.0105917 2.1093864 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2518015 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 B A Frequencies -- 63.6393 98.1975 113.3701 Red. masses -- 2.4693 2.2026 2.1781 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1697 6.2228 4.3541 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 0.11 0.05 0.13 0.03 0.08 0.11 0.00 2 1 0.02 0.41 0.29 0.11 0.39 0.18 0.04 -0.03 -0.18 3 1 -0.07 0.21 0.08 0.07 0.07 0.01 0.17 0.23 0.13 4 6 -0.03 -0.01 -0.08 -0.03 -0.12 -0.12 0.01 0.13 0.07 5 1 -0.08 -0.20 -0.26 -0.08 -0.37 -0.27 0.05 0.27 0.25 6 6 0.02 0.00 -0.04 -0.03 -0.02 -0.07 -0.10 -0.02 -0.07 7 1 0.09 -0.01 -0.06 -0.02 0.05 -0.10 -0.29 0.01 0.01 8 1 0.03 0.04 0.03 -0.03 -0.01 -0.08 -0.12 -0.15 -0.22 9 6 -0.02 0.00 -0.04 -0.03 -0.02 0.07 0.10 0.02 -0.07 10 1 -0.03 -0.04 0.03 -0.03 -0.01 0.08 0.12 0.15 -0.22 11 1 -0.09 0.01 -0.06 -0.02 0.05 0.10 0.29 -0.01 0.01 12 6 0.03 0.01 -0.08 -0.03 -0.12 0.12 -0.01 -0.13 0.07 13 1 0.08 0.20 -0.26 -0.08 -0.37 0.27 -0.05 -0.27 0.25 14 6 0.03 -0.21 0.11 0.05 0.13 -0.03 -0.08 -0.11 0.00 15 1 0.07 -0.21 0.08 0.07 0.07 -0.01 -0.17 -0.23 0.13 16 1 -0.02 -0.41 0.29 0.11 0.39 -0.18 -0.04 0.03 -0.18 4 5 6 A B A Frequencies -- 289.7393 386.6144 465.5034 Red. masses -- 2.1465 1.7108 2.1418 Frc consts -- 0.1062 0.1507 0.2734 IR Inten -- 0.0334 2.8041 0.4526 Raman Activ -- 3.3585 2.1877 5.1090 Depolar (P) -- 0.7405 0.7500 0.1286 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 0.04 -0.03 -0.02 -0.03 -0.07 0.11 2 1 -0.10 -0.25 0.03 0.09 0.24 0.02 -0.04 -0.20 0.31 3 1 -0.18 0.18 0.04 0.11 -0.30 -0.13 -0.23 0.05 0.07 4 6 0.10 0.13 0.00 -0.06 -0.03 0.06 0.11 -0.08 -0.01 5 1 0.14 0.36 0.03 -0.11 -0.27 -0.04 0.11 -0.07 -0.03 6 6 0.14 0.03 -0.03 -0.01 0.07 0.13 -0.03 -0.04 -0.10 7 1 0.27 -0.11 -0.03 0.22 -0.07 0.09 -0.28 0.02 -0.02 8 1 0.17 0.20 0.08 0.01 0.17 0.33 -0.05 -0.10 -0.37 9 6 -0.14 -0.03 -0.03 -0.01 0.07 -0.13 0.03 0.04 -0.10 10 1 -0.17 -0.20 0.08 0.01 0.17 -0.33 0.05 0.10 -0.37 11 1 -0.27 0.11 -0.03 0.22 -0.07 -0.09 0.28 -0.02 -0.02 12 6 -0.10 -0.13 0.00 -0.06 -0.03 -0.06 -0.11 0.08 -0.01 13 1 -0.14 -0.36 0.03 -0.11 -0.27 0.04 -0.11 0.07 -0.03 14 6 0.06 -0.02 0.02 0.04 -0.03 0.02 0.03 0.07 0.11 15 1 0.18 -0.18 0.04 0.11 -0.30 0.13 0.23 -0.05 0.07 16 1 0.10 0.25 0.03 0.09 0.24 -0.02 0.04 0.20 0.31 7 8 9 B A B Frequencies -- 483.6920 683.0782 729.2566 Red. masses -- 2.0144 1.4802 1.4004 Frc consts -- 0.2777 0.4069 0.4388 IR Inten -- 0.2450 8.0808 17.3751 Raman Activ -- 5.1397 22.6661 0.3652 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.10 -0.01 0.00 -0.03 0.01 -0.02 0.04 2 1 0.01 0.05 -0.39 0.04 0.24 0.21 -0.03 -0.26 -0.06 3 1 0.26 0.17 0.09 -0.15 -0.37 -0.33 0.04 0.32 0.25 4 6 -0.11 0.03 -0.02 0.05 0.12 0.04 0.00 -0.09 -0.03 5 1 -0.07 0.19 0.09 -0.01 -0.14 -0.16 0.04 0.08 0.16 6 6 0.04 -0.12 0.01 -0.01 0.05 0.02 -0.03 0.07 -0.01 7 1 0.21 -0.12 -0.06 -0.18 -0.01 0.12 0.26 0.05 -0.13 8 1 0.04 -0.14 0.24 -0.02 0.00 -0.13 0.01 0.28 0.21 9 6 0.04 -0.12 -0.01 0.01 -0.05 0.02 -0.03 0.07 0.01 10 1 0.04 -0.14 -0.24 0.02 0.00 -0.13 0.01 0.28 -0.21 11 1 0.21 -0.12 0.06 0.18 0.01 0.12 0.26 0.05 0.13 12 6 -0.11 0.03 0.02 -0.05 -0.12 0.04 0.00 -0.09 0.03 13 1 -0.07 0.19 -0.09 0.01 0.14 -0.16 0.04 0.08 -0.16 14 6 0.03 0.08 0.10 0.01 0.00 -0.03 0.01 -0.02 -0.04 15 1 0.26 0.17 -0.09 0.15 0.37 -0.33 0.04 0.32 -0.25 16 1 0.01 0.05 0.39 -0.04 -0.24 0.21 -0.03 -0.26 0.06 10 11 12 A B A Frequencies -- 878.1747 928.9790 1050.9469 Red. masses -- 2.3745 1.9775 1.3514 Frc consts -- 1.0789 1.0055 0.8794 IR Inten -- 0.1832 0.4112 2.9385 Raman Activ -- 15.7792 2.9072 2.2330 Depolar (P) -- 0.2008 0.7500 0.2653 Depolar (U) -- 0.3344 0.8571 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 -0.02 -0.04 0.06 0.05 0.01 -0.02 2 1 -0.03 -0.17 0.02 -0.01 0.11 -0.21 0.03 -0.19 0.27 3 1 -0.14 0.34 0.02 0.29 -0.09 0.22 -0.26 0.11 -0.15 4 6 0.07 -0.02 -0.12 -0.10 -0.06 0.06 0.01 0.01 0.00 5 1 0.09 0.09 -0.05 -0.09 0.02 0.02 0.01 -0.15 0.24 6 6 -0.03 0.09 0.17 0.11 0.08 -0.05 -0.10 0.04 -0.03 7 1 -0.26 0.39 0.13 -0.17 0.33 -0.04 0.22 -0.05 -0.12 8 1 -0.05 -0.02 -0.12 0.06 -0.22 -0.24 -0.09 0.06 0.33 9 6 0.03 -0.09 0.17 0.11 0.08 0.05 0.10 -0.04 -0.03 10 1 0.05 0.02 -0.12 0.06 -0.22 0.24 0.09 -0.06 0.33 11 1 0.26 -0.39 0.13 -0.17 0.33 0.04 -0.22 0.05 -0.12 12 6 -0.07 0.02 -0.12 -0.10 -0.06 -0.06 -0.01 -0.01 0.00 13 1 -0.09 -0.09 -0.05 -0.09 0.02 -0.02 -0.01 0.15 0.24 14 6 0.00 -0.04 -0.06 -0.02 -0.04 -0.06 -0.05 -0.01 -0.02 15 1 0.14 -0.34 0.02 0.29 -0.09 -0.22 0.26 -0.11 -0.15 16 1 0.03 0.17 0.02 -0.01 0.11 0.21 -0.03 0.19 0.27 13 14 15 B A B Frequencies -- 1072.4918 1077.2890 1108.3322 Red. masses -- 1.8486 3.0839 1.2249 Frc consts -- 1.2528 2.1087 0.8866 IR Inten -- 13.2247 0.5960 100.8536 Raman Activ -- 1.3669 13.0245 0.4311 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 -0.02 -0.05 0.06 0.01 0.08 0.05 2 1 0.00 0.03 -0.02 0.00 0.10 -0.06 -0.10 -0.48 -0.34 3 1 0.01 -0.42 -0.17 0.20 -0.06 0.19 -0.04 -0.19 -0.14 4 6 -0.02 0.04 0.06 -0.05 -0.03 0.04 0.00 -0.01 -0.01 5 1 -0.01 0.05 0.09 -0.05 0.03 0.09 -0.04 -0.21 -0.17 6 6 -0.02 -0.03 -0.17 -0.01 0.27 -0.09 0.00 0.01 0.03 7 1 0.30 -0.03 -0.30 0.03 0.35 -0.14 -0.06 0.01 0.05 8 1 0.03 0.22 0.12 0.00 0.37 -0.17 0.00 -0.02 -0.02 9 6 -0.02 -0.03 0.17 0.01 -0.27 -0.09 0.00 0.01 -0.03 10 1 0.03 0.22 -0.12 0.00 -0.37 -0.17 0.00 -0.02 0.02 11 1 0.30 -0.03 0.30 -0.03 -0.35 -0.14 -0.06 0.01 -0.05 12 6 -0.02 0.04 -0.06 0.05 0.03 0.04 0.00 -0.01 0.01 13 1 -0.01 0.05 -0.09 0.05 -0.03 0.09 -0.04 -0.21 0.17 14 6 0.00 0.01 -0.06 0.02 0.05 0.06 0.01 0.08 -0.05 15 1 0.01 -0.42 0.17 -0.20 0.06 0.19 -0.04 -0.19 0.14 16 1 0.00 0.03 0.02 0.00 -0.10 -0.06 -0.10 -0.48 0.34 16 17 18 A B A Frequencies -- 1110.6920 1158.9325 1163.0735 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9104 0.9618 0.9466 IR Inten -- 43.0639 0.9494 0.6514 Raman Activ -- 2.8436 0.2465 8.5843 Depolar (P) -- 0.7497 0.7500 0.6729 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.05 0.04 -0.01 -0.01 -0.04 -0.03 2 1 0.10 0.46 0.33 0.03 -0.11 0.23 -0.03 -0.13 -0.08 3 1 0.04 0.28 0.18 -0.24 -0.09 -0.25 0.06 0.32 0.21 4 6 0.00 0.01 0.00 -0.04 -0.05 -0.02 0.01 0.06 0.04 5 1 0.04 0.16 0.12 0.02 0.14 0.40 -0.10 -0.45 -0.31 6 6 0.00 -0.01 0.00 0.02 0.02 0.02 -0.01 0.01 -0.01 7 1 0.01 -0.04 0.01 -0.01 0.17 -0.04 -0.02 -0.07 0.04 8 1 0.00 -0.03 0.01 -0.04 -0.28 0.08 0.00 0.04 0.02 9 6 0.00 0.01 0.00 0.02 0.02 -0.02 0.01 -0.01 -0.01 10 1 0.00 0.03 0.01 -0.04 -0.28 -0.08 0.00 -0.04 0.02 11 1 -0.01 0.04 0.01 -0.01 0.17 0.04 0.02 0.07 0.04 12 6 0.00 -0.01 0.00 -0.04 -0.05 0.02 -0.01 -0.06 0.04 13 1 -0.04 -0.16 0.12 0.02 0.14 -0.40 0.10 0.45 -0.31 14 6 0.02 0.08 -0.06 0.05 0.04 0.01 0.01 0.04 -0.03 15 1 -0.04 -0.28 0.18 -0.24 -0.09 0.25 -0.06 -0.32 0.21 16 1 -0.10 -0.46 0.33 0.03 -0.11 -0.23 0.03 0.13 -0.08 19 20 21 B A A Frequencies -- 1181.0280 1306.2884 1376.2800 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9629 0.0132 0.5821 Raman Activ -- 1.6327 1.7003 21.3686 Depolar (P) -- 0.7500 0.6000 0.3739 Depolar (U) -- 0.8571 0.7500 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.05 -0.03 0.05 0.00 -0.02 0.01 2 1 -0.01 0.18 -0.15 -0.03 0.18 -0.23 0.01 0.02 0.04 3 1 0.11 -0.30 -0.06 0.25 -0.17 0.15 0.03 -0.05 0.00 4 6 0.03 -0.06 -0.07 0.11 0.02 -0.06 0.01 0.05 0.02 5 1 0.12 0.49 0.03 0.12 0.18 -0.27 -0.01 -0.04 -0.05 6 6 -0.01 0.00 0.05 -0.14 -0.01 0.01 0.01 -0.06 0.00 7 1 -0.06 -0.11 0.11 0.14 -0.10 -0.06 0.12 0.58 -0.34 8 1 0.01 0.17 -0.11 -0.12 0.07 0.30 0.00 -0.12 0.06 9 6 -0.01 0.00 -0.05 0.14 0.01 0.01 -0.01 0.06 0.00 10 1 0.01 0.17 0.11 0.12 -0.07 0.30 0.00 0.12 0.06 11 1 -0.06 -0.11 -0.11 -0.14 0.10 -0.06 -0.12 -0.58 -0.34 12 6 0.03 -0.06 0.07 -0.11 -0.02 -0.06 -0.01 -0.05 0.02 13 1 0.12 0.49 -0.03 -0.12 -0.18 -0.27 0.01 0.04 -0.05 14 6 -0.03 0.03 -0.04 0.05 0.03 0.05 0.00 0.02 0.01 15 1 0.11 -0.30 0.06 -0.25 0.17 0.15 -0.03 0.05 0.00 16 1 -0.01 0.18 0.15 0.03 -0.18 -0.23 -0.01 -0.02 0.04 22 23 24 B A B Frequencies -- 1386.9953 1464.0516 1465.1935 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6773 0.0428 1.3036 Raman Activ -- 11.2483 21.4622 25.8958 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.08 -0.03 0.02 -0.08 0.03 -0.01 2 1 0.01 -0.07 0.09 0.07 -0.20 0.25 -0.07 0.18 -0.24 3 1 -0.16 0.11 -0.10 0.03 -0.01 0.01 -0.01 0.00 0.01 4 6 -0.07 -0.03 0.04 -0.06 0.01 0.00 0.06 -0.01 -0.01 5 1 -0.07 -0.01 0.09 -0.06 0.34 -0.47 0.06 -0.35 0.49 6 6 0.06 -0.02 -0.01 0.00 0.03 -0.01 0.02 0.01 -0.01 7 1 -0.07 -0.20 0.13 0.00 -0.04 0.02 0.01 -0.13 0.06 8 1 0.14 0.45 -0.36 -0.04 -0.19 0.08 0.02 -0.01 -0.05 9 6 0.06 -0.02 0.01 0.00 -0.03 -0.01 0.02 0.01 0.01 10 1 0.14 0.45 0.36 0.04 0.19 0.08 0.02 -0.01 0.05 11 1 -0.07 -0.20 -0.13 0.00 0.04 0.02 0.01 -0.13 -0.06 12 6 -0.07 -0.03 -0.04 0.06 -0.01 0.00 0.06 -0.01 0.01 13 1 -0.07 -0.01 -0.09 0.06 -0.34 -0.47 0.06 -0.35 -0.49 14 6 0.03 0.02 0.04 -0.08 0.03 0.02 -0.08 0.03 0.01 15 1 -0.16 0.11 0.10 -0.03 0.01 0.01 -0.01 0.00 -0.01 16 1 0.01 -0.07 -0.09 -0.07 0.20 0.25 -0.07 0.18 0.24 25 26 27 A B A Frequencies -- 1484.1483 1511.4935 1614.3919 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6118 1.7807 1.7993 IR Inten -- 1.0461 1.4556 2.2874 Raman Activ -- 6.8545 3.4808 11.0909 Depolar (P) -- 0.4928 0.7500 0.1590 Depolar (U) -- 0.6602 0.8571 0.2744 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 2 1 0.02 -0.01 0.04 0.01 -0.09 0.09 0.02 0.23 -0.34 3 1 -0.09 0.04 -0.06 0.06 -0.02 0.04 -0.40 0.19 -0.15 4 6 -0.03 -0.01 0.03 -0.03 -0.01 -0.02 0.02 -0.04 0.06 5 1 -0.03 0.13 -0.15 -0.03 0.06 -0.04 0.02 0.10 -0.16 6 6 -0.05 -0.07 0.02 0.01 0.08 -0.08 -0.01 0.02 0.00 7 1 0.01 0.04 -0.06 -0.05 -0.57 0.24 0.17 -0.01 -0.07 8 1 0.07 0.62 -0.20 -0.04 -0.24 0.12 -0.03 -0.16 -0.09 9 6 0.05 0.07 0.02 0.01 0.08 0.08 0.01 -0.02 0.00 10 1 -0.07 -0.62 -0.20 -0.04 -0.24 -0.12 0.03 0.16 -0.09 11 1 -0.01 -0.04 -0.06 -0.05 -0.57 -0.24 -0.17 0.01 -0.07 12 6 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.02 0.04 0.06 13 1 0.03 -0.13 -0.15 -0.03 0.06 0.04 -0.02 -0.10 -0.16 14 6 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 15 1 0.09 -0.04 -0.06 0.06 -0.02 -0.04 0.40 -0.19 -0.15 16 1 -0.02 0.01 0.04 0.01 -0.09 -0.09 -0.02 -0.23 -0.34 28 29 30 B B A Frequencies -- 1617.6863 1645.5691 1650.0030 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0657 15.8048 1.3089 Raman Activ -- 16.5078 17.8230 12.1472 Depolar (P) -- 0.7500 0.7500 0.6453 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 2 1 -0.03 -0.24 0.36 0.00 -0.02 0.02 0.01 0.08 -0.10 3 1 0.42 -0.20 0.16 0.02 -0.01 0.01 -0.13 0.05 -0.05 4 6 -0.02 0.05 -0.07 0.00 0.01 0.00 0.00 -0.02 0.01 5 1 -0.02 -0.11 0.18 -0.01 0.00 -0.02 0.01 0.05 -0.04 6 6 0.01 -0.02 0.02 -0.03 0.02 0.04 0.03 -0.01 -0.05 7 1 -0.05 0.04 0.02 0.46 -0.12 -0.13 -0.44 0.13 0.11 8 1 0.03 0.11 -0.05 -0.06 -0.21 -0.45 0.05 0.14 0.46 9 6 0.01 -0.02 -0.02 -0.03 0.02 -0.04 -0.03 0.01 -0.05 10 1 0.03 0.11 0.05 -0.06 -0.21 0.45 -0.05 -0.14 0.46 11 1 -0.05 0.04 -0.02 0.46 -0.12 0.13 0.44 -0.13 0.11 12 6 -0.02 0.05 0.07 0.00 0.01 0.00 0.00 0.02 0.01 13 1 -0.02 -0.11 -0.18 -0.01 0.00 0.02 -0.01 -0.05 -0.04 14 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.42 -0.20 -0.16 0.02 -0.01 -0.01 0.13 -0.05 -0.05 16 1 -0.03 -0.24 -0.36 0.00 -0.02 -0.02 -0.01 -0.08 -0.10 31 32 33 B A B Frequencies -- 1858.1714 1858.6739 3184.2894 Red. masses -- 4.0308 4.0964 1.0616 Frc consts -- 8.2000 8.3379 6.3424 IR Inten -- 8.7269 6.5709 15.8728 Raman Activ -- 12.3786 31.8356 44.2244 Depolar (P) -- 0.7500 0.0253 0.7500 Depolar (U) -- 0.8571 0.0493 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.14 0.17 -0.12 0.14 -0.17 0.00 0.00 0.00 2 1 0.17 0.16 -0.29 -0.17 -0.16 0.29 -0.01 0.00 0.00 3 1 -0.33 0.04 0.04 0.33 -0.04 -0.05 0.00 0.00 0.00 4 6 -0.10 0.16 -0.20 0.10 -0.16 0.20 0.00 0.00 0.00 5 1 -0.14 -0.13 0.23 0.14 0.12 -0.22 0.00 0.00 0.00 6 6 0.01 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.02 0.04 7 1 -0.05 -0.05 0.06 0.02 0.06 -0.06 -0.25 -0.24 -0.54 8 1 0.03 0.09 -0.07 -0.02 -0.06 0.10 0.30 -0.04 0.01 9 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.00 0.02 -0.04 10 1 0.03 0.09 0.07 0.02 0.06 0.10 0.30 -0.04 -0.01 11 1 -0.05 -0.05 -0.06 -0.02 -0.06 -0.06 -0.25 -0.24 0.54 12 6 -0.10 0.16 0.20 -0.10 0.16 0.20 0.00 0.00 0.00 13 1 -0.14 -0.13 -0.23 -0.14 -0.12 -0.22 0.00 0.00 0.00 14 6 0.11 -0.14 -0.17 0.12 -0.14 -0.17 0.00 0.00 0.00 15 1 -0.33 0.04 -0.04 -0.33 0.04 -0.05 0.00 0.00 0.00 16 1 0.17 0.16 0.29 0.17 0.16 0.29 -0.01 0.00 0.00 34 35 36 A A B Frequencies -- 3197.8954 3224.9253 3241.3116 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7577 7.0489 27.2784 Raman Activ -- 185.3407 103.9263 24.5372 Depolar (P) -- 0.0849 0.7468 0.7500 Depolar (U) -- 0.1565 0.8551 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.01 0.00 0.00 -0.06 0.01 0.00 -0.11 0.02 0.01 6 6 0.01 -0.02 -0.04 -0.06 0.00 -0.03 -0.06 0.00 -0.02 7 1 0.23 0.22 0.48 0.14 0.15 0.34 0.10 0.11 0.24 8 1 -0.40 0.06 -0.01 0.57 -0.10 0.00 0.62 -0.11 0.00 9 6 -0.01 0.02 -0.04 0.06 0.00 -0.03 -0.06 0.00 0.02 10 1 0.40 -0.06 -0.01 -0.57 0.10 0.00 0.62 -0.11 0.00 11 1 -0.23 -0.22 0.48 -0.14 -0.15 0.34 0.10 0.11 -0.24 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.00 0.00 0.06 -0.01 0.00 -0.11 0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 37 38 39 A B B Frequencies -- 3303.1878 3304.8907 3316.4645 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0332 IR Inten -- 2.0862 37.2371 6.3970 Raman Activ -- 21.1007 20.7673 6.3440 Depolar (P) -- 0.5718 0.7500 0.7500 Depolar (U) -- 0.7275 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.03 0.02 -0.02 2 1 0.29 -0.05 -0.02 0.31 -0.05 -0.02 0.46 -0.07 -0.03 3 1 -0.17 -0.15 0.26 -0.18 -0.16 0.28 -0.13 -0.11 0.20 4 6 -0.04 0.01 0.01 -0.04 0.01 0.01 0.04 -0.01 0.00 5 1 0.53 -0.08 -0.05 0.50 -0.07 -0.05 -0.45 0.07 0.04 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 8 1 0.04 0.00 0.00 0.09 -0.02 0.00 -0.05 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 0.00 0.09 -0.02 0.00 -0.05 0.01 0.00 11 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 12 6 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.04 -0.01 0.00 13 1 -0.53 0.08 -0.05 0.50 -0.07 0.05 -0.45 0.07 -0.04 14 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.03 0.02 0.02 15 1 0.17 0.15 0.26 -0.18 -0.16 -0.28 -0.13 -0.11 -0.20 16 1 -0.29 0.05 -0.02 0.31 -0.05 0.02 0.46 -0.07 0.03 40 41 42 A A B Frequencies -- 3316.5759 3385.4824 3385.8651 Red. masses -- 1.0836 1.1138 1.1138 Frc consts -- 7.0223 7.5217 7.5232 IR Inten -- 2.6031 9.9778 32.0164 Raman Activ -- 224.2331 78.1502 48.4047 Depolar (P) -- 0.1378 0.5338 0.7500 Depolar (U) -- 0.2422 0.6961 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.05 -0.01 0.04 0.05 0.01 -0.04 2 1 0.47 -0.08 -0.03 0.42 -0.07 -0.02 -0.42 0.07 0.02 3 1 -0.14 -0.12 0.21 0.25 0.24 -0.42 -0.25 -0.24 0.42 4 6 0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.43 0.06 0.04 0.11 -0.02 -0.01 -0.12 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 11 1 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 12 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.43 -0.06 0.04 -0.11 0.02 -0.01 -0.12 0.02 -0.01 14 6 0.03 -0.02 -0.02 0.05 0.01 0.04 0.05 0.01 0.04 15 1 0.14 0.12 0.21 -0.25 -0.24 -0.42 -0.25 -0.24 -0.42 16 1 -0.47 0.08 -0.03 -0.42 0.07 -0.02 -0.42 0.07 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.13588 825.451251011.74865 X 0.03798 0.00000 0.99928 Y 0.99928 0.00000 -0.03798 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27572 0.10493 0.08561 Rotational constants (GHZ): 5.74510 2.18637 1.78378 Zero-point vibrational energy 401603.5 (Joules/Mol) 95.98554 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.56 141.28 163.11 416.87 556.25 (Kelvin) 669.75 695.92 982.80 1049.24 1263.50 1336.59 1512.08 1543.07 1549.98 1594.64 1598.04 1667.44 1673.40 1699.23 1879.46 1980.16 1995.57 2106.44 2108.08 2135.36 2174.70 2322.75 2327.49 2367.60 2373.98 2673.49 2674.21 4581.48 4601.05 4639.94 4663.52 4752.54 4754.99 4771.65 4771.81 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122190 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.482 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.490 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.626152D-56 -56.203320 -129.412928 Total V=0 0.142721D+15 14.154488 32.591912 Vib (Bot) 0.233682D-68 -68.631375 -158.029581 Vib (Bot) 1 0.324348D+01 0.511012 1.176648 Vib (Bot) 2 0.209067D+01 0.320286 0.737485 Vib (Bot) 3 0.180526D+01 0.256541 0.590707 Vib (Bot) 4 0.660112D+00 -0.180382 -0.415345 Vib (Bot) 5 0.465489D+00 -0.332090 -0.764666 Vib (Bot) 6 0.363718D+00 -0.439236 -1.011378 Vib (Bot) 7 0.344674D+00 -0.462591 -1.065155 Vib (V=0) 0.532639D+02 1.726433 3.975259 Vib (V=0) 1 0.378179D+01 0.577698 1.330199 Vib (V=0) 2 0.264963D+01 0.423185 0.974420 Vib (V=0) 3 0.237323D+01 0.375339 0.864250 Vib (V=0) 4 0.132810D+01 0.123231 0.283749 Vib (V=0) 5 0.118314D+01 0.073036 0.168172 Vib (V=0) 6 0.111830D+01 0.048557 0.111806 Vib (V=0) 7 0.110729D+01 0.044261 0.101915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916763D+05 4.962257 11.426020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000324 0.000000235 0.000000180 2 1 -0.000000079 0.000000010 -0.000000049 3 1 0.000000037 0.000000005 -0.000000034 4 6 0.000000300 -0.000000004 -0.000000950 5 1 0.000000077 0.000000108 0.000000166 6 6 0.000000362 -0.000000551 0.000000530 7 1 0.000000004 0.000000190 0.000000227 8 1 -0.000000015 0.000000008 -0.000000085 9 6 -0.000000362 -0.000000551 -0.000000530 10 1 0.000000015 0.000000008 0.000000085 11 1 -0.000000004 0.000000190 -0.000000227 12 6 -0.000000300 -0.000000003 0.000000950 13 1 -0.000000077 0.000000108 -0.000000166 14 6 0.000000324 0.000000235 -0.000000180 15 1 -0.000000037 0.000000005 0.000000034 16 1 0.000000079 0.000000010 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001032 RMS 0.000000279 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05244 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14486 0.15717 0.16041 0.19304 0.20061 Eigenvalues --- 0.22580 0.24560 0.29869 0.33079 0.33097 Eigenvalues --- 0.36335 0.36336 0.37265 0.37522 0.38899 Eigenvalues --- 0.38926 0.39523 0.39528 0.39969 0.39980 Eigenvalues --- 0.74336 0.74430 Angle between quadratic step and forces= 71.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.06D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93062 0.00000 0.00000 0.00001 0.00001 2.93062 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R11 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A3 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A4 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A5 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A6 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A7 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A9 1.95552 0.00000 0.00000 -0.00001 -0.00001 1.95551 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A12 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A13 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A14 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A15 1.95552 0.00000 0.00000 -0.00001 -0.00001 1.95551 A16 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A17 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A18 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A19 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A20 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D2 -0.00574 0.00000 0.00000 0.00001 0.00001 -0.00573 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D5 -2.02288 0.00000 0.00000 -0.00011 -0.00011 -2.02299 D6 0.03218 0.00000 0.00000 -0.00010 -0.00010 0.03207 D7 2.16321 0.00000 0.00000 -0.00011 -0.00011 2.16310 D8 1.11795 0.00000 0.00000 -0.00010 -0.00010 1.11785 D9 -3.11017 0.00000 0.00000 -0.00009 -0.00009 -3.11027 D10 -0.97915 0.00000 0.00000 -0.00010 -0.00010 -0.97924 D11 1.01540 0.00000 0.00000 -0.00008 -0.00008 1.01532 D12 3.05701 0.00000 0.00000 -0.00007 -0.00007 3.05694 D13 -1.11993 0.00000 0.00000 -0.00007 -0.00007 -1.12000 D14 -1.09085 0.00000 0.00000 -0.00008 -0.00008 -1.09092 D15 0.95076 0.00000 0.00000 -0.00007 -0.00007 0.95069 D16 3.05701 0.00000 0.00000 -0.00007 -0.00007 3.05694 D17 -3.13246 0.00000 0.00000 -0.00008 -0.00008 -3.13254 D18 -1.09085 0.00000 0.00000 -0.00008 -0.00008 -1.09092 D19 1.01540 0.00000 0.00000 -0.00008 -0.00008 1.01532 D20 -0.97915 0.00000 0.00000 -0.00010 -0.00010 -0.97924 D21 2.16321 0.00000 0.00000 -0.00011 -0.00011 2.16310 D22 -3.11017 0.00000 0.00000 -0.00009 -0.00009 -3.11027 D23 0.03218 0.00000 0.00000 -0.00010 -0.00010 0.03207 D24 1.11795 0.00000 0.00000 -0.00010 -0.00010 1.11785 D25 -2.02288 0.00000 0.00000 -0.00011 -0.00011 -2.02299 D26 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D27 -0.00574 0.00000 0.00000 0.00001 0.00001 -0.00573 D28 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D29 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.554398D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8383 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7062 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9757 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.292 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9824 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.043 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4612 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3896 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5504 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5504 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3896 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.043 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4612 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9824 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.292 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3181 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9757 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7062 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8383 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7162 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.329 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1118 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.843 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.9027 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8436 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9426 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0538 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.1998 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1009 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1781 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1537 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.501 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 54.4746 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1537 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.4766 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.501 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1781 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1009 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9426 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1998 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8436 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0538 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9027 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.843 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.329 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1118 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|PW1413|04-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ir cbernyoptlastircpoint||0,1|C,2.1377372218,0.9859299933,0.4997054946|H, 2.1309959894,0.9168676421,1.572052854|H,2.6812903449,1.8106083661,0.07 97107243|C,1.5116917061,0.1101273426,-0.256595092|H,1.5374691825,0.215 2593812,-1.3279668048|C,0.7314957169,-1.0742688084,0.2567093529|H,1.21 11949997,-1.9914359023,-0.0752157627|H,0.7356101035,-1.0789378633,1.34 16356867|C,-0.7318689684,-1.0740151032,-0.2567070739|H,-0.7359849777,- 1.0786850326,-1.3416333978|H,-1.2118869263,-1.9910147471,0.0752199896| C,-1.5116533475,0.110653175,0.256594855|H,-1.5373942898,0.2157964403,1 .3279663445|C,-2.1373944952,0.9866717094,-0.4997075921|H,-2.6806610198 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