Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2144. 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 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37741 0.90004 -0.23624 H -0.45625 1.47938 0.10887 H 0.34316 -0.16154 -0.07777 C 1.46232 1.49682 -0.86491 C 2.57144 0.80571 -1.33463 H 1.44226 2.56405 -0.99663 H 3.38465 1.31426 -1.814 H 2.64569 -0.26052 -1.23048 C 1.38863 0.59211 -3.18975 H 2.21936 0.01196 -3.54053 H 1.42893 1.65516 -3.33649 C 0.29985 -0.00549 -2.56858 C -0.80582 0.68658 -2.09219 H 0.31385 -1.07421 -2.44861 H -1.62227 0.17734 -1.61912 H -0.87403 1.7543 -2.18466 Add virtual bond connecting atoms C9 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.47D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms C13 and H2 Dist= 4.47D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2114 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.3655 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3474 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.2105 calculate D2E/DX2 analytically ! ! R12 R(8,10) 2.3648 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 90.6511 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 94.5627 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 83.5227 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 84.5251 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 94.3848 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 91.2862 calculate D2E/DX2 analytically ! ! A16 A(5,8,10) 77.1964 calculate D2E/DX2 analytically ! ! A17 A(5,9,10) 84.9667 calculate D2E/DX2 analytically ! ! A18 A(5,9,11) 89.9393 calculate D2E/DX2 analytically ! ! A19 A(5,9,12) 94.9172 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A23 A(8,10,9) 83.2496 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A27 A(1,13,12) 84.8365 calculate D2E/DX2 analytically ! ! A28 A(1,13,15) 94.7597 calculate D2E/DX2 analytically ! ! A29 A(1,13,16) 90.589 calculate D2E/DX2 analytically ! ! A30 A(2,13,12) 111.6281 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 82.0199 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -110.3425 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 69.6575 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -93.5233 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 86.4767 calculate D2E/DX2 analytically ! ! D9 D(3,1,13,12) -65.3333 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,15) 55.8203 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,16) 173.4855 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,12) 55.9404 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,15) 177.0939 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,16) -65.2409 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,16) -121.3592 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 88.1958 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.8042 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,10) 106.9595 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,10) -73.0405 calculate D2E/DX2 analytically ! ! D24 D(9,5,8,10) 22.5782 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,10) -177.1114 calculate D2E/DX2 analytically ! ! D26 D(4,5,9,11) 65.262 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,12) -55.9603 calculate D2E/DX2 analytically ! ! D28 D(7,5,9,10) 61.724 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,11) -55.9026 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,12) -177.125 calculate D2E/DX2 analytically ! ! D31 D(8,5,9,10) -55.9875 calculate D2E/DX2 analytically ! ! D32 D(8,5,9,11) -173.6141 calculate D2E/DX2 analytically ! ! D33 D(8,5,9,12) 65.1635 calculate D2E/DX2 analytically ! ! D34 D(5,8,10,9) -52.8286 calculate D2E/DX2 analytically ! ! D35 D(5,9,10,8) 22.2687 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,8) 109.5715 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,8) -70.4285 calculate D2E/DX2 analytically ! ! D38 D(5,9,12,13) 92.9037 calculate D2E/DX2 analytically ! ! D39 D(5,9,12,14) -87.0963 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D44 D(9,12,13,1) -87.5666 calculate D2E/DX2 analytically ! ! D45 D(9,12,13,2) -86.1577 calculate D2E/DX2 analytically ! ! D46 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,1) 92.4334 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,2) 93.8423 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377406 0.900036 -0.236236 2 1 0 -0.456253 1.479381 0.108865 3 1 0 0.343159 -0.161537 -0.077770 4 6 0 1.462319 1.496818 -0.864911 5 6 0 2.571441 0.805712 -1.334634 6 1 0 1.442258 2.564053 -0.996631 7 1 0 3.384651 1.314256 -1.814004 8 1 0 2.645686 -0.260525 -1.230482 9 6 0 1.388631 0.592113 -3.189755 10 1 0 2.219356 0.011960 -3.540527 11 1 0 1.428930 1.655158 -3.336493 12 6 0 0.299854 -0.005490 -2.568583 13 6 0 -0.805817 0.686581 -2.092194 14 1 0 0.313854 -1.074206 -2.448607 15 1 0 -1.622272 0.177336 -1.619123 16 1 0 -0.874030 1.754297 -2.184659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 3.136984 3.882233 3.368301 2.495760 2.210461 10 H 3.885846 4.757128 3.942195 3.152273 2.370648 11 H 3.359689 3.931324 3.885686 2.476873 2.456487 12 C 2.503166 3.153613 2.496073 2.551618 2.709390 13 C 2.211371 2.365457 2.469282 2.703174 3.463231 14 H 2.965849 3.695205 2.540609 3.230671 3.141931 15 H 2.536412 2.457817 2.520620 3.438687 4.250061 16 H 2.468240 2.347418 3.096926 2.695655 3.673368 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 2.949782 2.529482 2.479098 0.000000 10 H 3.686254 2.456577 2.364807 1.072251 0.000000 11 H 2.510223 2.501806 3.096065 1.073881 1.834803 12 C 3.221595 3.439055 2.712653 1.388675 2.151619 13 C 3.127140 4.246339 3.681363 2.455436 3.421177 14 H 4.076575 3.941735 2.753788 2.116852 2.450098 15 H 3.933861 5.138078 4.307926 3.421177 4.298516 16 H 2.726226 4.297370 4.166337 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296577 -1.518037 0.266380 2 1 0 0.984218 -2.148546 -0.262137 3 1 0 0.474977 -1.357456 1.313094 4 6 0 -0.785170 -0.929575 -0.375457 5 6 0 -1.711046 -0.104417 0.249272 6 1 0 -0.914335 -1.125718 -1.425022 7 1 0 -2.530352 0.326154 -0.292088 8 1 0 -1.631921 0.126065 1.295139 9 6 0 -0.298216 1.515753 -0.265607 10 1 0 -0.982182 2.151371 0.261558 11 1 0 -0.484168 1.344665 -1.309337 12 6 0 0.788337 0.933980 0.374208 13 6 0 1.709890 0.102812 -0.248944 14 1 0 0.925066 1.140646 1.420792 15 1 0 2.533232 -0.322140 0.290729 16 1 0 1.623236 -0.138143 -1.291849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6640541 3.9199263 2.5051322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7529880330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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) = -231.565158156 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700923. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-02 7.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-05 8.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-12 3.18D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17858 -11.17832 -11.16313 -11.16282 -11.15401 Alpha occ. eigenvalues -- -11.15340 -1.10040 -1.02632 -0.95170 -0.87246 Alpha occ. eigenvalues -- -0.76055 -0.75802 -0.65298 -0.63906 -0.61505 Alpha occ. eigenvalues -- -0.58162 -0.54110 -0.51827 -0.50131 -0.49900 Alpha occ. eigenvalues -- -0.48819 -0.29312 -0.27138 Alpha virt. eigenvalues -- 0.12948 0.20036 0.26713 0.27408 0.27812 Alpha virt. eigenvalues -- 0.29622 0.33383 0.33543 0.36718 0.37580 Alpha virt. eigenvalues -- 0.38392 0.38817 0.42821 0.52739 0.55498 Alpha virt. eigenvalues -- 0.57693 0.61179 0.88441 0.88682 0.91853 Alpha virt. eigenvalues -- 0.95114 0.96062 1.00566 1.04860 1.04949 Alpha virt. eigenvalues -- 1.06029 1.09082 1.13134 1.13461 1.18969 Alpha virt. eigenvalues -- 1.21731 1.29536 1.30532 1.32430 1.34988 Alpha virt. eigenvalues -- 1.35747 1.37342 1.41860 1.42195 1.42847 Alpha virt. eigenvalues -- 1.48546 1.56657 1.60124 1.64323 1.72998 Alpha virt. eigenvalues -- 1.79804 1.83605 2.13186 2.20201 2.25477 Alpha virt. eigenvalues -- 2.75619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380746 0.393901 0.401246 0.468246 -0.094342 -0.037729 2 H 0.393901 0.456548 -0.020266 -0.046431 0.002384 -0.001349 3 H 0.401246 -0.020266 0.464250 -0.051574 0.001656 0.001866 4 C 0.468246 -0.046431 -0.051574 5.362239 0.457627 0.404996 5 C -0.094342 0.002384 0.001656 0.457627 5.329682 -0.039542 6 H -0.037729 -0.001349 0.001866 0.404996 -0.039542 0.453691 7 H 0.002365 -0.000045 0.000011 -0.046408 0.390465 -0.001270 8 H 0.001810 0.000006 0.001405 -0.049881 0.396487 0.001832 9 C -0.026987 0.000257 0.000780 -0.080854 0.046061 0.000280 10 H 0.000251 -0.000001 -0.000008 0.000178 -0.007820 0.000002 11 H 0.000792 -0.000009 0.000012 -0.005782 -0.013966 0.000543 12 C -0.079668 0.000163 -0.005254 -0.111385 -0.045114 0.001017 13 C 0.045944 -0.008116 -0.013222 -0.045588 -0.008797 0.000404 14 H 0.000368 0.000000 0.000517 0.000987 0.000403 0.000005 15 H -0.004536 -0.000812 -0.000178 0.000875 0.000010 -0.000001 16 H -0.011734 -0.000903 0.000797 -0.002063 0.000227 0.000609 7 8 9 10 11 12 1 C 0.002365 0.001810 -0.026987 0.000251 0.000792 -0.079668 2 H -0.000045 0.000006 0.000257 -0.000001 -0.000009 0.000163 3 H 0.000011 0.001405 0.000780 -0.000008 0.000012 -0.005254 4 C -0.046408 -0.049881 -0.080854 0.000178 -0.005782 -0.111385 5 C 0.390465 0.396487 0.046061 -0.007820 -0.013966 -0.045114 6 H -0.001270 0.001832 0.000280 0.000002 0.000543 0.001017 7 H 0.452451 -0.020565 -0.004800 -0.000818 -0.000181 0.000871 8 H -0.020565 0.454920 -0.011188 -0.000847 0.000800 -0.001823 9 C -0.004800 -0.011188 5.382764 0.393726 0.401520 0.467770 10 H -0.000818 -0.000847 0.393726 0.456022 -0.020278 -0.046238 11 H -0.000181 0.000800 0.401520 -0.020278 0.464947 -0.051587 12 C 0.000871 -0.001823 0.467770 -0.046238 -0.051587 5.358830 13 C 0.000012 0.000222 -0.094492 0.002383 0.001692 0.457904 14 H -0.000001 0.000573 -0.037712 -0.001353 0.001864 0.405097 15 H 0.000000 0.000000 0.002364 -0.000044 0.000012 -0.046265 16 H 0.000000 0.000008 0.001839 0.000006 0.001399 -0.049938 13 14 15 16 1 C 0.045944 0.000368 -0.004536 -0.011734 2 H -0.008116 0.000000 -0.000812 -0.000903 3 H -0.013222 0.000517 -0.000178 0.000797 4 C -0.045588 0.000987 0.000875 -0.002063 5 C -0.008797 0.000403 0.000010 0.000227 6 H 0.000404 0.000005 -0.000001 0.000609 7 H 0.000012 -0.000001 0.000000 0.000000 8 H 0.000222 0.000573 0.000000 0.000008 9 C -0.094492 -0.037712 0.002364 0.001839 10 H 0.002383 -0.001353 -0.000044 0.000006 11 H 0.001692 0.001864 0.000012 0.001399 12 C 0.457904 0.405097 -0.046265 -0.049938 13 C 5.329986 -0.039439 0.390413 0.396725 14 H -0.039439 0.453597 -0.001280 0.001831 15 H 0.390413 -0.001280 0.452223 -0.020614 16 H 0.396725 0.001831 -0.020614 0.455667 Mulliken charges: 1 1 C -0.440674 2 H 0.224672 3 H 0.217962 4 C -0.255181 5 C -0.415422 6 H 0.214646 7 H 0.227912 8 H 0.226241 9 C -0.441329 10 H 0.224840 11 H 0.218222 12 C -0.254380 13 C -0.416032 14 H 0.214545 15 H 0.227833 16 H 0.226144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001960 4 C -0.040535 5 C 0.038731 9 C 0.001733 12 C -0.039835 13 C 0.037945 APT charges: 1 1 C -0.850958 2 H 0.485238 3 H 0.348875 4 C -0.496005 5 C -0.826284 6 H 0.452736 7 H 0.526823 8 H 0.360790 9 C -0.849955 10 H 0.486972 11 H 0.346049 12 C -0.499878 13 C -0.825924 14 H 0.454902 15 H 0.528584 16 H 0.358035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016845 4 C -0.043269 5 C 0.061329 9 C -0.016934 12 C -0.044977 13 C 0.060695 Electronic spatial extent (au): = 566.7867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0053 Y= 0.0002 Z= 0.0037 Tot= 0.0065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1665 YY= -43.9907 ZZ= -36.1312 XY= -5.6110 XZ= 0.8268 YZ= 1.6477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2630 YY= -4.5612 ZZ= 3.2983 XY= -5.6110 XZ= 0.8268 YZ= 1.6477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0257 YYY= 0.0665 ZZZ= 0.0297 XYY= 0.0168 XXY= 0.0202 XXZ= 0.0549 XZZ= -0.0351 YZZ= -0.0400 YYZ= 0.0846 XYZ= 0.0576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.5176 YYYY= -343.3881 ZZZZ= -91.5259 XXXY= -24.2420 XXXZ= 7.6353 YYYX= -23.0805 YYYZ= 9.2140 ZZZX= 1.5803 ZZZY= 3.4482 XXYY= -119.1672 XXZZ= -74.9773 YYZZ= -68.5481 XXYZ= 2.2470 YYXZ= 0.2487 ZZXY= -2.7192 N-N= 2.317529880330D+02 E-N=-1.001710777634D+03 KE= 2.311960429791D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.810 -6.395 65.740 -2.293 -1.592 49.764 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001289855 0.012027095 -0.032024072 2 1 0.006752565 0.001410585 0.012504959 3 1 0.004924917 0.004451658 0.012159626 4 6 0.030844663 0.005782108 0.073029992 5 6 -0.041754920 0.009077473 -0.022673078 6 1 -0.000036959 -0.000076891 -0.000728554 7 1 0.002958053 0.000635471 0.006564132 8 1 0.005936064 0.003521512 0.010509838 9 6 0.001529288 -0.012172081 0.031874905 10 1 -0.006652620 -0.001272403 -0.012376179 11 1 -0.005162743 -0.004511357 -0.012876565 12 6 -0.030680767 -0.005405936 -0.071882409 13 6 0.041706801 -0.009496462 0.022514301 14 1 0.000036973 0.000076763 0.000737251 15 1 -0.002876307 -0.000540521 -0.006394896 16 1 -0.006235154 -0.003507012 -0.010939252 ------------------------------------------------------------------- Cartesian Forces: Max 0.073029992 RMS 0.020771644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021228761 RMS 0.007812068 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05543 0.00609 0.00764 0.01032 0.01230 Eigenvalues --- 0.01328 0.01609 0.01685 0.02019 0.02592 Eigenvalues --- 0.02794 0.02993 0.03269 0.04020 0.04312 Eigenvalues --- 0.05331 0.06063 0.06181 0.06334 0.06911 Eigenvalues --- 0.07242 0.07872 0.09225 0.10228 0.13703 Eigenvalues --- 0.14701 0.14980 0.16385 0.31477 0.34417 Eigenvalues --- 0.35534 0.36965 0.37944 0.39042 0.39145 Eigenvalues --- 0.39783 0.39830 0.40384 0.40394 0.42876 Eigenvalues --- 0.48305 0.53526 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 D40 1 0.45286 -0.44102 -0.24171 -0.20063 -0.19827 R5 D41 D22 D2 R3 1 -0.17866 -0.17178 -0.16147 0.14666 0.14264 RFO step: Lambda0=1.203141440D-04 Lambda=-4.46454423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.05289759 RMS(Int)= 0.00213121 Iteration 2 RMS(Cart)= 0.00168131 RMS(Int)= 0.00146450 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00146450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00910 0.00000 -0.00961 -0.00919 2.01707 R2 2.02934 -0.00276 0.00000 -0.00469 -0.00469 2.02465 R3 2.62422 -0.02123 0.00000 -0.02949 -0.02919 2.59502 R4 4.17889 0.01072 0.00000 -0.01108 -0.00949 4.16940 R5 4.47007 0.01410 0.00000 0.10311 0.10265 4.57272 R6 4.43598 0.00700 0.00000 0.09719 0.09603 4.53201 R7 2.62422 -0.01554 0.00000 -0.01351 -0.01323 2.61098 R8 2.03244 0.00001 0.00000 -0.00067 -0.00067 2.03177 R9 2.02626 -0.00039 0.00000 0.00071 0.00071 2.02697 R10 2.02934 -0.00100 0.00000 -0.00440 -0.00466 2.02468 R11 4.17717 0.01799 0.00000 -0.02168 -0.02085 4.15631 R12 4.46884 0.01179 0.00000 0.09273 0.09177 4.56061 R13 2.02626 -0.00512 0.00000 -0.00579 -0.00542 2.02084 R14 2.02934 -0.00290 0.00000 -0.00487 -0.00487 2.02447 R15 2.62422 -0.02100 0.00000 -0.02226 -0.02255 2.60167 R16 2.62422 -0.01441 0.00000 -0.02099 -0.02127 2.60294 R17 2.03244 0.00001 0.00000 -0.00054 -0.00054 2.03189 R18 2.02626 -0.00037 0.00000 0.00104 0.00104 2.02730 R19 2.02934 -0.00227 0.00000 -0.00553 -0.00524 2.02410 A1 2.05085 -0.00108 0.00000 -0.00623 -0.00812 2.04273 A2 2.11873 -0.00169 0.00000 0.00120 -0.00061 2.11812 A3 2.11361 0.00278 0.00000 0.00503 0.00297 2.11658 A4 1.58216 -0.00127 0.00000 0.01069 0.01044 1.59260 A5 1.65043 0.00202 0.00000 0.02596 0.02744 1.67787 A6 1.45775 -0.00171 0.00000 -0.05811 -0.05732 1.40043 A7 2.16910 -0.00510 0.00000 -0.02675 -0.03103 2.13807 A8 2.05704 0.00285 0.00000 0.02064 0.01999 2.07703 A9 2.05704 0.00225 0.00000 0.00611 0.00560 2.06265 A10 2.11873 -0.00197 0.00000 -0.00785 -0.01275 2.10598 A11 2.11361 0.00283 0.00000 0.01446 0.01151 2.12511 A12 1.47524 0.01571 0.00000 0.11514 0.11654 1.59178 A13 2.05085 -0.00086 0.00000 -0.00661 -0.00783 2.04302 A14 1.64732 0.00194 0.00000 0.02952 0.02895 1.67628 A15 1.59325 -0.00888 0.00000 -0.02163 -0.02212 1.57113 A16 1.34733 0.00920 0.00000 0.02570 0.02546 1.37279 A17 1.48295 0.00762 0.00000 0.08204 0.08230 1.56525 A18 1.56974 -0.00089 0.00000 0.01931 0.01876 1.58850 A19 1.65662 -0.00051 0.00000 0.02130 0.02273 1.67935 A20 2.05085 0.00048 0.00000 0.00219 -0.00110 2.04975 A21 2.11873 -0.00288 0.00000 -0.00614 -0.00902 2.10971 A22 2.11361 0.00239 0.00000 0.00396 0.00135 2.11495 A23 1.45298 -0.00485 0.00000 -0.07427 -0.07340 1.37958 A24 2.16910 -0.00496 0.00000 -0.02260 -0.02713 2.14197 A25 2.05704 0.00278 0.00000 0.01697 0.01709 2.07413 A26 2.05704 0.00218 0.00000 0.00562 0.00584 2.06288 A27 1.48068 0.01497 0.00000 0.10347 0.10477 1.58545 A28 1.65387 0.00026 0.00000 0.02298 0.02275 1.67662 A29 1.58108 -0.00472 0.00000 -0.00788 -0.00868 1.57240 A30 1.94828 0.01139 0.00000 0.09304 0.09361 2.04189 A31 1.43152 0.00149 0.00000 0.01782 0.01762 1.44914 A32 2.11873 -0.00332 0.00000 -0.01081 -0.01394 2.10480 A33 2.11361 0.00438 0.00000 0.02055 0.01668 2.13029 A34 2.05085 -0.00106 0.00000 -0.00975 -0.01109 2.03976 D1 -1.92584 0.00026 0.00000 -0.04106 -0.04091 -1.96675 D2 1.21575 0.00615 0.00000 0.07205 0.07284 1.28860 D3 3.14159 0.01300 0.00000 0.06507 0.06353 -3.07807 D4 0.00000 -0.00031 0.00000 -0.04936 -0.05045 -0.05045 D5 0.00000 0.01911 0.00000 0.18224 0.18209 0.18209 D6 -3.14159 0.00580 0.00000 0.06781 0.06811 -3.07348 D7 -1.63229 0.01904 0.00000 0.15328 0.15253 -1.47976 D8 1.50930 0.00573 0.00000 0.03885 0.03855 1.54785 D9 -1.14028 0.00272 0.00000 0.01907 0.01742 -1.12287 D10 0.97425 0.00001 0.00000 0.01136 0.01289 0.98714 D11 3.02789 -0.00151 0.00000 0.00205 0.00205 3.02994 D12 0.97634 0.00551 0.00000 0.02681 0.02377 1.00011 D13 3.09087 0.00280 0.00000 0.01909 0.01924 3.11011 D14 -1.13867 0.00128 0.00000 0.00978 0.00840 -1.13027 D15 -2.11812 0.00071 0.00000 0.01181 0.01207 -2.10605 D16 3.14159 -0.00160 0.00000 -0.00713 -0.00642 3.13517 D17 0.00000 -0.01235 0.00000 -0.15514 -0.15509 -0.15509 D18 1.53931 -0.01357 0.00000 -0.11234 -0.11021 1.42909 D19 0.00000 0.01172 0.00000 0.10730 0.10666 0.10666 D20 3.14159 0.00096 0.00000 -0.04071 -0.04200 3.09959 D21 -1.60229 -0.00025 0.00000 0.00209 0.00287 -1.59942 D22 1.86679 0.00955 0.00000 0.11198 0.11311 1.97990 D23 -1.27480 -0.00080 0.00000 -0.03046 -0.03045 -1.30525 D24 0.39406 -0.00334 0.00000 -0.00896 -0.00984 0.38422 D25 -3.09118 -0.00106 0.00000 -0.01403 -0.01213 -3.10331 D26 1.13904 -0.00127 0.00000 -0.01042 -0.00889 1.13015 D27 -0.97669 -0.00356 0.00000 -0.01741 -0.01405 -0.99075 D28 1.07729 0.00055 0.00000 -0.00785 -0.00942 1.06786 D29 -0.97568 0.00034 0.00000 -0.00424 -0.00618 -0.98186 D30 -3.09141 -0.00195 0.00000 -0.01123 -0.01135 -3.10276 D31 -0.97717 0.00216 0.00000 -0.00101 -0.00088 -0.97805 D32 -3.03014 0.00195 0.00000 0.00260 0.00236 -3.02778 D33 1.13732 -0.00034 0.00000 -0.00439 -0.00281 1.13451 D34 -0.92203 0.00058 0.00000 0.01925 0.01894 -0.90309 D35 0.38866 -0.00156 0.00000 -0.00531 -0.00421 0.38445 D36 1.91238 0.00138 0.00000 0.05943 0.05993 1.97231 D37 -1.22921 -0.00576 0.00000 -0.08044 -0.08036 -1.30957 D38 1.62148 -0.01869 0.00000 -0.14133 -0.14097 1.48051 D39 -1.52012 -0.00749 0.00000 -0.04084 -0.04069 -1.56081 D40 3.14159 -0.01021 0.00000 -0.03253 -0.03159 3.11001 D41 0.00000 0.00098 0.00000 0.06796 0.06869 0.06869 D42 0.00000 -0.01762 0.00000 -0.17742 -0.17715 -0.17715 D43 3.14159 -0.00642 0.00000 -0.07692 -0.07687 3.06472 D44 -1.52833 0.00977 0.00000 0.09669 0.09508 -1.43325 D45 -1.50374 0.00785 0.00000 0.08316 0.08216 -1.42157 D46 3.14159 0.00016 0.00000 0.00623 0.00578 -3.13582 D47 0.00000 0.01282 0.00000 0.14794 0.14861 0.14861 D48 1.61327 -0.00142 0.00000 -0.00380 -0.00459 1.60868 D49 1.63786 -0.00334 0.00000 -0.01733 -0.01750 1.62035 D50 0.00000 -0.01103 0.00000 -0.09427 -0.09389 -0.09389 D51 3.14159 0.00163 0.00000 0.04744 0.04895 -3.09264 Item Value Threshold Converged? Maximum Force 0.021229 0.000450 NO RMS Force 0.007812 0.000300 NO Maximum Displacement 0.200239 0.001800 NO RMS Displacement 0.052986 0.001200 NO Predicted change in Energy=-2.961826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380895 0.931103 -0.212498 2 1 0 -0.440869 1.499980 0.162200 3 1 0 0.366340 -0.124427 -0.029363 4 6 0 1.471941 1.540918 -0.781264 5 6 0 2.514560 0.826611 -1.339593 6 1 0 1.473258 2.610500 -0.890670 7 1 0 3.350192 1.333569 -1.781455 8 1 0 2.590605 -0.236747 -1.232749 9 6 0 1.390234 0.558918 -3.210878 10 1 0 2.195270 -0.024938 -3.604078 11 1 0 1.409386 1.614001 -3.395603 12 6 0 0.292450 -0.044938 -2.640222 13 6 0 -0.748455 0.669788 -2.089801 14 1 0 0.284265 -1.115196 -2.537246 15 1 0 -1.585426 0.163721 -1.649032 16 1 0 -0.825471 1.733081 -2.193491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067387 0.000000 3 H 1.071399 1.824001 0.000000 4 C 1.373226 2.133223 2.135669 0.000000 5 C 2.415324 3.382805 2.689987 1.381673 0.000000 6 H 2.115076 2.450647 3.073588 1.075164 2.113788 7 H 3.382355 4.263522 3.754857 2.138037 1.072626 8 H 2.699557 3.761906 2.531424 2.148335 1.071415 9 C 3.185524 3.951732 3.411357 2.621836 2.199426 10 H 3.963430 4.843495 4.016649 3.308079 2.440281 11 H 3.414132 4.011783 3.929587 2.616109 2.463447 12 C 2.618075 3.283000 2.613113 2.713275 2.718273 13 C 2.206350 2.419780 2.473651 2.720533 3.351817 14 H 3.098569 3.827789 2.697747 3.398381 3.190487 15 H 2.553218 2.525106 2.552596 3.463695 4.164740 16 H 2.454144 2.398236 3.090988 2.703593 3.564637 6 7 8 9 10 6 H 0.000000 7 H 2.438633 0.000000 8 H 3.077710 1.828646 0.000000 9 C 3.098265 2.546521 2.446828 0.000000 10 H 3.850898 2.549773 2.413370 1.069381 0.000000 11 H 2.696624 2.539851 3.081962 1.071303 1.829534 12 C 3.392137 3.462304 2.701720 1.376742 2.133106 13 C 3.184382 4.163483 3.564501 2.417250 3.382484 14 H 4.243316 3.995945 2.791521 2.116507 2.445144 15 H 3.989660 5.074091 4.215792 3.383798 4.260452 16 H 2.784127 4.214919 4.058673 2.706119 3.768987 11 12 13 14 15 11 H 0.000000 12 C 2.137808 0.000000 13 C 2.693128 1.377418 0.000000 14 H 3.074278 1.075232 2.110186 0.000000 15 H 3.758021 2.133638 1.072800 2.433165 0.000000 16 H 2.540441 2.147246 1.071110 3.076095 1.826707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213530 -1.554313 0.276185 2 1 0 0.203681 -2.396354 -0.229993 3 1 0 0.006591 -1.455334 1.320045 4 6 0 -1.102330 -0.713762 -0.347722 5 6 0 -1.600258 0.423183 0.259274 6 1 0 -1.344294 -0.885017 -1.381212 7 1 0 -2.289101 1.062386 -0.257874 8 1 0 -1.426666 0.631121 1.295883 9 6 0 0.209250 1.555155 -0.271569 10 1 0 -0.181871 2.408828 0.240138 11 1 0 -0.014137 1.459781 -1.314974 12 6 0 1.101602 0.708383 0.346578 13 6 0 1.601103 -0.421148 -0.263288 14 1 0 1.352350 0.882069 1.377636 15 1 0 2.291321 -1.060267 0.252488 16 1 0 1.427108 -0.632202 -1.298884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669063 3.9165881 2.4636246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0830688502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987146 0.008306 -0.010295 0.159270 Ang= 18.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724615. 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) = -231.594829213 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011706232 0.004408585 -0.024715068 2 1 0.002169837 0.002631168 0.012067554 3 1 0.003745582 0.002116329 0.008771035 4 6 0.022060830 0.000303832 0.039119660 5 6 -0.024093589 0.007170990 -0.024135937 6 1 -0.000434766 -0.000032997 0.000054253 7 1 0.002808225 -0.000773242 0.004119989 8 1 0.005022138 0.001870264 0.010119955 9 6 0.013024237 -0.005090393 0.026530734 10 1 -0.002596085 -0.000891781 -0.010642869 11 1 -0.003739788 -0.002244683 -0.009404266 12 6 -0.021742277 -0.000596346 -0.040714246 13 6 0.021871393 -0.008046134 0.022300575 14 1 0.000523545 0.000050580 0.000153935 15 1 -0.002590891 0.000714823 -0.003807553 16 1 -0.004322159 -0.001590996 -0.009817752 ------------------------------------------------------------------- Cartesian Forces: Max 0.040714246 RMS 0.013576048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232348 RMS 0.003676994 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05526 0.00745 0.00950 0.01164 0.01232 Eigenvalues --- 0.01332 0.01601 0.01682 0.02017 0.02582 Eigenvalues --- 0.02780 0.02987 0.03264 0.04012 0.04292 Eigenvalues --- 0.05312 0.06044 0.06142 0.06304 0.06871 Eigenvalues --- 0.07190 0.07849 0.09065 0.09682 0.13709 Eigenvalues --- 0.14606 0.14865 0.16253 0.31435 0.34368 Eigenvalues --- 0.35505 0.36944 0.37919 0.39042 0.39140 Eigenvalues --- 0.39782 0.39828 0.40384 0.40393 0.42817 Eigenvalues --- 0.48309 0.53596 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 D40 1 0.45299 -0.44850 -0.24161 -0.20159 -0.19527 R5 D41 D22 D2 R3 1 -0.17828 -0.16680 -0.15856 0.14412 0.13955 RFO step: Lambda0=2.379720070D-05 Lambda=-2.35008138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.03636918 RMS(Int)= 0.00189389 Iteration 2 RMS(Cart)= 0.00140405 RMS(Int)= 0.00143559 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00143559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01707 -0.00164 0.00000 0.00139 0.00199 2.01906 R2 2.02465 -0.00064 0.00000 -0.00064 -0.00064 2.02401 R3 2.59502 -0.00236 0.00000 0.00359 0.00356 2.59858 R4 4.16940 0.00213 0.00000 -0.08020 -0.07945 4.08994 R5 4.57272 0.00709 0.00000 0.07447 0.07358 4.64630 R6 4.53201 0.00528 0.00000 0.11476 0.11490 4.64691 R7 2.61098 -0.00318 0.00000 0.00136 0.00138 2.61236 R8 2.03177 -0.00004 0.00000 -0.00033 -0.00033 2.03144 R9 2.02697 0.00013 0.00000 0.00103 0.00103 2.02800 R10 2.02468 -0.00028 0.00000 -0.00250 -0.00291 2.02177 R11 4.15631 0.00486 0.00000 -0.09203 -0.09184 4.06447 R12 4.56061 0.00663 0.00000 0.09347 0.09313 4.65374 R13 2.02084 -0.00070 0.00000 0.00224 0.00288 2.02371 R14 2.02447 -0.00066 0.00000 -0.00047 -0.00047 2.02400 R15 2.60167 -0.00273 0.00000 0.00523 0.00526 2.60693 R16 2.60294 -0.00214 0.00000 0.00002 0.00001 2.60295 R17 2.03189 -0.00004 0.00000 -0.00059 -0.00059 2.03130 R18 2.02730 0.00012 0.00000 0.00111 0.00111 2.02841 R19 2.02410 -0.00058 0.00000 -0.00157 -0.00177 2.02234 A1 2.04273 -0.00060 0.00000 -0.00550 -0.00914 2.03359 A2 2.11812 -0.00032 0.00000 -0.00223 -0.00572 2.11240 A3 2.11658 0.00033 0.00000 -0.00737 -0.01029 2.10629 A4 1.59260 0.00020 0.00000 0.02233 0.02215 1.61475 A5 1.67787 0.00168 0.00000 0.02984 0.03050 1.70836 A6 1.40043 -0.00254 0.00000 -0.07635 -0.07545 1.32497 A7 2.13807 -0.00141 0.00000 -0.01629 -0.02005 2.11802 A8 2.07703 0.00024 0.00000 0.00379 0.00382 2.08086 A9 2.06265 0.00047 0.00000 0.00362 0.00366 2.06631 A10 2.10598 -0.00041 0.00000 -0.00435 -0.00832 2.09766 A11 2.12511 0.00029 0.00000 -0.00705 -0.01145 2.11366 A12 1.59178 0.00789 0.00000 0.08787 0.08883 1.68061 A13 2.04302 -0.00085 0.00000 -0.00788 -0.00988 2.03314 A14 1.67628 0.00154 0.00000 0.02987 0.02916 1.70544 A15 1.57113 -0.00292 0.00000 0.01372 0.01405 1.58518 A16 1.37279 0.00317 0.00000 -0.01241 -0.01321 1.35958 A17 1.56525 0.00444 0.00000 0.07749 0.07760 1.64285 A18 1.58850 0.00047 0.00000 0.02976 0.02969 1.61819 A19 1.67935 0.00081 0.00000 0.03222 0.03304 1.71239 A20 2.04975 -0.00025 0.00000 -0.00699 -0.01114 2.03861 A21 2.10971 -0.00073 0.00000 -0.00481 -0.00855 2.10116 A22 2.11495 0.00018 0.00000 -0.00795 -0.01132 2.10364 A23 1.37958 -0.00352 0.00000 -0.07351 -0.07245 1.30714 A24 2.14197 -0.00168 0.00000 -0.01919 -0.02296 2.11901 A25 2.07413 0.00049 0.00000 0.00615 0.00617 2.08030 A26 2.06288 0.00065 0.00000 0.00518 0.00518 2.06806 A27 1.58545 0.00755 0.00000 0.08386 0.08490 1.67035 A28 1.67662 0.00087 0.00000 0.02639 0.02567 1.70229 A29 1.57240 -0.00125 0.00000 0.01571 0.01571 1.58811 A30 2.04189 0.00645 0.00000 0.07760 0.07742 2.11931 A31 1.44914 0.00086 0.00000 0.01895 0.01872 1.46786 A32 2.10480 -0.00063 0.00000 -0.00359 -0.00669 2.09811 A33 2.13029 0.00056 0.00000 -0.00554 -0.00989 2.12039 A34 2.03976 -0.00095 0.00000 -0.00860 -0.01063 2.02913 D1 -1.96675 -0.00152 0.00000 -0.06496 -0.06519 -2.03194 D2 1.28860 0.00426 0.00000 0.08401 0.08392 1.37252 D3 -3.07807 0.00515 0.00000 0.00995 0.00929 -3.06877 D4 -0.05045 -0.00205 0.00000 -0.08244 -0.08271 -0.13316 D5 0.18209 0.01123 0.00000 0.16508 0.16450 0.34659 D6 -3.07348 0.00403 0.00000 0.07269 0.07250 -3.00098 D7 -1.47976 0.00990 0.00000 0.12141 0.12144 -1.35832 D8 1.54785 0.00270 0.00000 0.02902 0.02944 1.57730 D9 -1.12287 0.00026 0.00000 0.00712 0.00651 -1.11636 D10 0.98714 0.00070 0.00000 0.01675 0.01806 1.00519 D11 3.02994 -0.00036 0.00000 0.01145 0.01132 3.04126 D12 1.00011 0.00078 0.00000 0.00554 0.00319 1.00330 D13 3.11011 0.00121 0.00000 0.01516 0.01474 3.12485 D14 -1.13027 0.00016 0.00000 0.00987 0.00800 -1.12227 D15 -2.10605 0.00047 0.00000 0.00859 0.00823 -2.09781 D16 3.13517 -0.00065 0.00000 -0.00550 -0.00540 3.12977 D17 -0.15509 -0.00862 0.00000 -0.16311 -0.16245 -0.31753 D18 1.42909 -0.00716 0.00000 -0.09275 -0.09231 1.33678 D19 0.10666 0.00650 0.00000 0.08614 0.08583 0.19249 D20 3.09959 -0.00146 0.00000 -0.07147 -0.07122 3.02837 D21 -1.59942 0.00000 0.00000 -0.00111 -0.00109 -1.60050 D22 1.97990 0.00636 0.00000 0.10853 0.10805 2.08795 D23 -1.30525 -0.00130 0.00000 -0.04338 -0.04333 -1.34857 D24 0.38422 -0.00112 0.00000 -0.00321 -0.00418 0.38004 D25 -3.10331 0.00020 0.00000 -0.00712 -0.00638 -3.10969 D26 1.13015 0.00038 0.00000 -0.00154 -0.00100 1.12916 D27 -0.99075 0.00006 0.00000 -0.00046 0.00172 -0.98902 D28 1.06786 -0.00060 0.00000 -0.01732 -0.01838 1.04948 D29 -0.98186 -0.00042 0.00000 -0.01174 -0.01299 -0.99485 D30 -3.10276 -0.00074 0.00000 -0.01066 -0.01027 -3.11303 D31 -0.97805 0.00052 0.00000 -0.01266 -0.01240 -0.99045 D32 -3.02778 0.00070 0.00000 -0.00707 -0.00701 -3.03479 D33 1.13451 0.00038 0.00000 -0.00600 -0.00429 1.13022 D34 -0.90309 0.00072 0.00000 0.02152 0.02169 -0.88141 D35 0.38445 -0.00051 0.00000 0.00041 0.00132 0.38577 D36 1.97231 0.00232 0.00000 0.07416 0.07405 2.04637 D37 -1.30957 -0.00407 0.00000 -0.08350 -0.08329 -1.39286 D38 1.48051 -0.00974 0.00000 -0.11905 -0.11899 1.36152 D39 -1.56081 -0.00331 0.00000 -0.02595 -0.02620 -1.58701 D40 3.11001 -0.00414 0.00000 -0.00926 -0.00900 3.10100 D41 0.06869 0.00228 0.00000 0.08384 0.08378 0.15247 D42 -0.17715 -0.01081 0.00000 -0.17275 -0.17220 -0.34935 D43 3.06472 -0.00438 0.00000 -0.07965 -0.07942 2.98531 D44 -1.43325 0.00551 0.00000 0.08881 0.08842 -1.34483 D45 -1.42157 0.00510 0.00000 0.08291 0.08271 -1.33886 D46 -3.13582 0.00003 0.00000 0.00821 0.00795 -3.12786 D47 0.14861 0.00878 0.00000 0.15976 0.15903 0.30764 D48 1.60868 -0.00089 0.00000 -0.00365 -0.00367 1.60501 D49 1.62035 -0.00130 0.00000 -0.00955 -0.00937 1.61098 D50 -0.09389 -0.00637 0.00000 -0.08425 -0.08413 -0.17802 D51 -3.09264 0.00238 0.00000 0.06730 0.06694 -3.02570 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.137944 0.001800 NO RMS Displacement 0.036417 0.001200 NO Predicted change in Energy=-1.527414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364547 0.948602 -0.212228 2 1 0 -0.431183 1.518556 0.216177 3 1 0 0.371328 -0.100482 0.003517 4 6 0 1.478393 1.565323 -0.731771 5 6 0 2.472378 0.841609 -1.363644 6 1 0 1.493025 2.636777 -0.817673 7 1 0 3.328655 1.343396 -1.771935 8 1 0 2.560484 -0.215389 -1.223575 9 6 0 1.407945 0.539774 -3.208077 10 1 0 2.187128 -0.045701 -3.651839 11 1 0 1.401526 1.586531 -3.434837 12 6 0 0.286037 -0.071398 -2.687614 13 6 0 -0.706782 0.656708 -2.069987 14 1 0 0.264067 -1.142791 -2.603444 15 1 0 -1.565742 0.159995 -1.660564 16 1 0 -0.792634 1.714436 -2.208249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068440 0.000000 3 H 1.071060 1.819487 0.000000 4 C 1.375108 2.132433 2.130997 0.000000 5 C 2.404197 3.374131 2.677887 1.382401 0.000000 6 H 2.118953 2.453944 3.070040 1.074992 2.116564 7 H 3.372608 4.256718 3.739358 2.134166 1.073173 8 H 2.683252 3.745600 2.512243 2.140964 1.069873 9 C 3.198583 4.008231 3.434943 2.681194 2.150826 10 H 4.017632 4.925850 4.081882 3.409472 2.470733 11 H 3.444922 4.085749 3.966056 2.704242 2.447748 12 C 2.678452 3.387383 2.692639 2.815295 2.714142 13 C 2.164305 2.458716 2.456640 2.718711 3.261927 14 H 3.178355 3.939087 2.809654 3.508793 3.217388 15 H 2.538817 2.579742 2.566954 3.479131 4.105992 16 H 2.430981 2.459036 3.088793 2.712892 3.483603 6 7 8 9 10 6 H 0.000000 7 H 2.439875 0.000000 8 H 3.072308 1.822250 0.000000 9 C 3.180988 2.529316 2.415960 0.000000 10 H 3.963580 2.601291 2.462652 1.070903 0.000000 11 H 2.821513 2.556988 3.078925 1.071055 1.824401 12 C 3.505383 3.478166 2.708736 1.379525 2.131792 13 C 3.213738 4.104282 3.485971 2.404369 3.371995 14 H 4.357115 4.032894 2.835073 2.122514 2.449674 15 H 4.025042 5.036662 4.166247 3.373698 4.253413 16 H 2.829956 4.160897 3.992143 2.687384 3.749802 11 12 13 14 15 11 H 0.000000 12 C 2.133398 0.000000 13 C 2.678124 1.377422 0.000000 14 H 3.071518 1.074919 2.113131 0.000000 15 H 3.740017 2.130131 1.073388 2.436078 0.000000 16 H 2.516985 2.140683 1.070175 3.071896 1.820423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731049 -1.396862 0.276121 2 1 0 -0.698989 -2.347892 -0.209756 3 1 0 -0.503331 -1.386642 1.322643 4 6 0 -1.335823 -0.315813 -0.320959 5 6 0 -1.307300 0.937213 0.262261 6 1 0 -1.671970 -0.398371 -1.338700 7 1 0 -1.776223 1.770235 -0.225475 8 1 0 -1.079665 1.058499 1.300577 9 6 0 0.725219 1.398310 -0.269068 10 1 0 0.719774 2.349295 0.223304 11 1 0 0.505426 1.395905 -1.317326 12 6 0 1.332675 0.309900 0.322075 13 6 0 1.311294 -0.933536 -0.270126 14 1 0 1.674759 0.388139 1.338101 15 1 0 1.779403 -1.770001 0.212952 16 1 0 1.080719 -1.054436 -1.308149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5746230 3.9016229 2.4458085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8123702517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984378 0.001852 -0.009808 0.175783 Ang= 20.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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) = -231.609817397 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008858437 0.002546310 -0.017292091 2 1 0.000827542 0.001848832 0.008524328 3 1 0.002118457 0.001098797 0.005732745 4 6 0.011940375 -0.003022702 0.020425387 5 6 -0.014167883 0.005180255 -0.018653678 6 1 -0.000518530 0.000047812 0.000216258 7 1 0.002221091 -0.001102716 0.002357525 8 1 0.004402238 0.000325548 0.007846716 9 6 0.011248650 -0.003123813 0.019264059 10 1 -0.001279240 0.000001911 -0.007091996 11 1 -0.002120864 -0.001243268 -0.006248063 12 6 -0.012862596 0.003695871 -0.021565314 13 6 0.011606415 -0.006660895 0.015742499 14 1 0.000668174 -0.000046561 -0.000026031 15 1 -0.001913808 0.000949269 -0.002013404 16 1 -0.003311583 -0.000494648 -0.007218940 ------------------------------------------------------------------- Cartesian Forces: Max 0.021565314 RMS 0.008520419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006030995 RMS 0.001950884 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05504 0.00747 0.01001 0.01219 0.01304 Eigenvalues --- 0.01486 0.01564 0.01623 0.02002 0.02569 Eigenvalues --- 0.02763 0.02969 0.03239 0.03988 0.04270 Eigenvalues --- 0.05256 0.05980 0.06054 0.06227 0.06750 Eigenvalues --- 0.07080 0.07763 0.08947 0.09536 0.13684 Eigenvalues --- 0.14354 0.14589 0.15954 0.31336 0.34261 Eigenvalues --- 0.35445 0.36874 0.37835 0.39040 0.39119 Eigenvalues --- 0.39779 0.39825 0.40383 0.40392 0.42688 Eigenvalues --- 0.48297 0.53645 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 D40 1 -0.46039 0.45047 0.23968 0.19736 0.19215 R5 D41 D22 R7 R16 1 0.18118 0.16486 0.15670 0.13905 -0.13776 RFO step: Lambda0=4.919103207D-06 Lambda=-1.18478614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.02616970 RMS(Int)= 0.00170652 Iteration 2 RMS(Cart)= 0.00121921 RMS(Int)= 0.00135367 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00135367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01906 0.00054 0.00000 0.00556 0.00606 2.02512 R2 2.02401 0.00009 0.00000 0.00166 0.00166 2.02567 R3 2.59858 0.00052 0.00000 0.01039 0.01031 2.60889 R4 4.08994 -0.00074 0.00000 -0.11104 -0.11103 3.97891 R5 4.64630 0.00302 0.00000 0.04678 0.04583 4.69213 R6 4.64691 0.00381 0.00000 0.12339 0.12414 4.77105 R7 2.61236 0.00026 0.00000 0.00172 0.00165 2.61401 R8 2.03144 0.00002 0.00000 0.00064 0.00064 2.03208 R9 2.02800 0.00036 0.00000 0.00165 0.00165 2.02965 R10 2.02177 0.00057 0.00000 0.00207 0.00194 2.02371 R11 4.06447 -0.00049 0.00000 -0.10266 -0.10285 3.96163 R12 4.65374 0.00366 0.00000 0.10128 0.10144 4.75517 R13 2.02371 0.00033 0.00000 0.00463 0.00494 2.02866 R14 2.02400 0.00012 0.00000 0.00210 0.00210 2.02610 R15 2.60693 0.00085 0.00000 0.00739 0.00746 2.61438 R16 2.60295 0.00016 0.00000 0.00646 0.00654 2.60949 R17 2.03130 0.00003 0.00000 0.00038 0.00038 2.03169 R18 2.02841 0.00032 0.00000 0.00141 0.00141 2.02982 R19 2.02234 0.00025 0.00000 0.00147 0.00121 2.02354 A1 2.03359 -0.00058 0.00000 -0.01392 -0.01835 2.01524 A2 2.11240 0.00005 0.00000 -0.01135 -0.01524 2.09716 A3 2.10629 -0.00045 0.00000 -0.01206 -0.01519 2.09109 A4 1.61475 0.00071 0.00000 0.03101 0.03101 1.64576 A5 1.70836 0.00104 0.00000 0.02899 0.02915 1.73751 A6 1.32497 -0.00175 0.00000 -0.07184 -0.07162 1.25335 A7 2.11802 0.00013 0.00000 -0.00527 -0.00826 2.10977 A8 2.08086 -0.00076 0.00000 -0.00923 -0.00889 2.07196 A9 2.06631 0.00000 0.00000 0.00110 0.00115 2.06746 A10 2.09766 0.00044 0.00000 -0.00045 -0.00353 2.09413 A11 2.11366 -0.00081 0.00000 -0.02178 -0.02612 2.08754 A12 1.68061 0.00337 0.00000 0.06205 0.06247 1.74308 A13 2.03314 -0.00095 0.00000 -0.01689 -0.01946 2.01368 A14 1.70544 0.00093 0.00000 0.02614 0.02580 1.73124 A15 1.58518 -0.00001 0.00000 0.04188 0.04271 1.62788 A16 1.35958 0.00006 0.00000 -0.03816 -0.03887 1.32071 A17 1.64285 0.00218 0.00000 0.06107 0.06110 1.70395 A18 1.61819 0.00095 0.00000 0.03525 0.03573 1.65392 A19 1.71239 0.00085 0.00000 0.03084 0.03102 1.74341 A20 2.03861 -0.00066 0.00000 -0.01940 -0.02276 2.01585 A21 2.10116 0.00009 0.00000 -0.00691 -0.00968 2.09148 A22 2.10364 -0.00062 0.00000 -0.01189 -0.01495 2.08868 A23 1.30714 -0.00179 0.00000 -0.05428 -0.05380 1.25334 A24 2.11901 0.00009 0.00000 -0.00924 -0.01221 2.10679 A25 2.08030 -0.00073 0.00000 -0.00626 -0.00629 2.07401 A26 2.06806 0.00008 0.00000 0.00139 0.00114 2.06921 A27 1.67035 0.00317 0.00000 0.06611 0.06659 1.73694 A28 1.70229 0.00082 0.00000 0.02591 0.02531 1.72760 A29 1.58811 0.00036 0.00000 0.03855 0.03897 1.62707 A30 2.11931 0.00294 0.00000 0.06069 0.05981 2.17912 A31 1.46786 0.00050 0.00000 0.02210 0.02214 1.49000 A32 2.09811 0.00045 0.00000 -0.00111 -0.00413 2.09398 A33 2.12039 -0.00082 0.00000 -0.02236 -0.02643 2.09396 A34 2.02913 -0.00091 0.00000 -0.01424 -0.01700 2.01213 D1 -2.03194 -0.00166 0.00000 -0.07272 -0.07225 -2.10419 D2 1.37252 0.00249 0.00000 0.08456 0.08379 1.45631 D3 -3.06877 0.00168 0.00000 -0.01986 -0.01963 -3.08840 D4 -0.13316 -0.00188 0.00000 -0.09555 -0.09506 -0.22822 D5 0.34659 0.00602 0.00000 0.14422 0.14363 0.49022 D6 -3.00098 0.00246 0.00000 0.06852 0.06820 -2.93278 D7 -1.35832 0.00464 0.00000 0.09228 0.09276 -1.26557 D8 1.57730 0.00107 0.00000 0.01658 0.01733 1.59462 D9 -1.11636 -0.00071 0.00000 -0.01133 -0.01099 -1.12734 D10 1.00519 0.00061 0.00000 0.00698 0.00801 1.01320 D11 3.04126 -0.00019 0.00000 0.00083 0.00062 3.04188 D12 1.00330 -0.00089 0.00000 -0.01380 -0.01512 0.98818 D13 3.12485 0.00042 0.00000 0.00452 0.00387 3.12873 D14 -1.12227 -0.00037 0.00000 -0.00164 -0.00351 -1.12578 D15 -2.09781 0.00001 0.00000 -0.00966 -0.01020 -2.10801 D16 3.12977 -0.00021 0.00000 -0.00585 -0.00595 3.12382 D17 -0.31753 -0.00545 0.00000 -0.15919 -0.15823 -0.47576 D18 1.33678 -0.00352 0.00000 -0.07520 -0.07549 1.26129 D19 0.19249 0.00341 0.00000 0.07041 0.07044 0.26293 D20 3.02837 -0.00182 0.00000 -0.08294 -0.08184 2.94653 D21 -1.60050 0.00011 0.00000 0.00106 0.00090 -1.59961 D22 2.08795 0.00354 0.00000 0.09195 0.09038 2.17833 D23 -1.34857 -0.00128 0.00000 -0.05317 -0.05239 -1.40097 D24 0.38004 -0.00033 0.00000 -0.00422 -0.00455 0.37549 D25 -3.10969 0.00059 0.00000 0.00317 0.00326 -3.10643 D26 1.12916 0.00096 0.00000 0.01348 0.01338 1.14253 D27 -0.98902 0.00129 0.00000 0.01431 0.01534 -0.97369 D28 1.04948 -0.00083 0.00000 -0.01604 -0.01639 1.03309 D29 -0.99485 -0.00046 0.00000 -0.00574 -0.00627 -1.00113 D30 -3.11303 -0.00013 0.00000 -0.00490 -0.00431 -3.11735 D31 -0.99045 0.00006 0.00000 -0.00781 -0.00740 -0.99785 D32 -3.03479 0.00043 0.00000 0.00249 0.00272 -3.03207 D33 1.13022 0.00076 0.00000 0.00333 0.00468 1.13490 D34 -0.88141 0.00077 0.00000 0.02920 0.02941 -0.85200 D35 0.38577 -0.00002 0.00000 -0.00064 -0.00050 0.38527 D36 2.04637 0.00209 0.00000 0.06816 0.06704 2.11341 D37 -1.39286 -0.00238 0.00000 -0.07307 -0.07289 -1.46575 D38 1.36152 -0.00453 0.00000 -0.09706 -0.09705 1.26447 D39 -1.58701 -0.00112 0.00000 -0.01204 -0.01234 -1.59935 D40 3.10100 -0.00139 0.00000 -0.00730 -0.00755 3.09345 D41 0.15247 0.00201 0.00000 0.07772 0.07716 0.22963 D42 -0.34935 -0.00603 0.00000 -0.15504 -0.15460 -0.50395 D43 2.98531 -0.00262 0.00000 -0.07002 -0.06989 2.91542 D44 -1.34483 0.00306 0.00000 0.07630 0.07657 -1.26826 D45 -1.33886 0.00323 0.00000 0.07932 0.07961 -1.25925 D46 -3.12786 0.00004 0.00000 0.00519 0.00551 -3.12235 D47 0.30764 0.00534 0.00000 0.15969 0.15818 0.46582 D48 1.60501 -0.00041 0.00000 -0.00896 -0.00870 1.59631 D49 1.61098 -0.00024 0.00000 -0.00594 -0.00566 1.60532 D50 -0.17802 -0.00343 0.00000 -0.08006 -0.07976 -0.25778 D51 -3.02570 0.00187 0.00000 0.07444 0.07291 -2.95279 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.001951 0.000300 NO Maximum Displacement 0.090154 0.001800 NO RMS Displacement 0.026207 0.001200 NO Predicted change in Energy=-7.619804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342251 0.956147 -0.225655 2 1 0 -0.416480 1.534229 0.262784 3 1 0 0.365219 -0.084493 0.030464 4 6 0 1.482377 1.570649 -0.703630 5 6 0 2.442135 0.850031 -1.391393 6 1 0 1.501478 2.643711 -0.770749 7 1 0 3.315916 1.345864 -1.771167 8 1 0 2.555810 -0.197375 -1.199439 9 6 0 1.426479 0.531118 -3.197395 10 1 0 2.181786 -0.056535 -3.683827 11 1 0 1.401593 1.567804 -3.469792 12 6 0 0.280188 -0.079480 -2.720756 13 6 0 -0.676876 0.648960 -2.042344 14 1 0 0.254708 -1.152044 -2.651151 15 1 0 -1.554072 0.159508 -1.661906 16 1 0 -0.783336 1.697851 -2.229787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071646 0.000000 3 H 1.071941 1.812536 0.000000 4 C 1.380565 2.130948 2.127541 0.000000 5 C 2.404104 3.372849 2.684882 1.383273 0.000000 6 H 2.118680 2.444934 3.062046 1.075329 2.118330 7 H 3.373895 4.254788 3.741444 2.133548 1.074044 8 H 2.679312 3.737788 2.514775 2.126969 1.070901 9 C 3.191776 4.046674 3.453161 2.702335 2.096403 10 H 4.045784 4.985706 4.134810 3.466768 2.478890 11 H 3.467096 4.151945 4.006988 2.767343 2.432626 12 C 2.702203 3.462790 2.752538 2.870014 2.702815 13 C 2.105550 2.482967 2.433197 2.702599 3.192553 14 H 3.214835 4.019649 2.888415 3.565539 3.221821 15 H 2.508683 2.624578 2.570473 3.482763 4.064440 16 H 2.415287 2.524731 3.099139 2.734737 3.438802 6 7 8 9 10 6 H 0.000000 7 H 2.444878 0.000000 8 H 3.060582 1.812794 0.000000 9 C 3.218273 2.503579 2.407887 0.000000 10 H 4.029909 2.628924 2.516330 1.073518 0.000000 11 H 2.907299 2.568894 3.098803 1.072165 1.814660 12 C 3.565086 3.485536 2.739846 1.383473 2.131691 13 C 3.215775 4.062216 3.446307 2.402526 3.371074 14 H 4.415666 4.047828 2.883389 2.122372 2.445442 15 H 4.037551 5.013598 4.151189 3.373352 4.253408 16 H 2.871204 4.139817 3.975348 2.679703 3.739525 11 12 13 14 15 11 H 0.000000 12 C 2.128884 0.000000 13 C 2.683638 1.380883 0.000000 14 H 3.063183 1.075123 2.117100 0.000000 15 H 3.740014 2.131382 1.074137 2.443453 0.000000 16 H 2.515638 2.128623 1.070813 3.062186 1.811912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002294 -1.214190 0.267668 2 1 0 -1.255939 -2.144270 -0.200349 3 1 0 -0.808265 -1.265924 1.320632 4 6 0 -1.403665 -0.020712 -0.298435 5 6 0 -1.031756 1.189716 0.258334 6 1 0 -1.779530 -0.027366 -1.305914 7 1 0 -1.338469 2.109716 -0.203292 8 1 0 -0.827238 1.248747 1.307866 9 6 0 0.999164 1.215256 -0.260908 10 1 0 1.256585 2.141875 0.216116 11 1 0 0.820445 1.273560 -1.316464 12 6 0 1.402973 0.016879 0.300187 13 6 0 1.034119 -1.187009 -0.266769 14 1 0 1.779693 0.016741 1.307148 15 1 0 1.339423 -2.110637 0.188719 16 1 0 0.822048 -1.242077 -1.314927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959522 3.9221947 2.4445664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9611051094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993829 -0.001364 -0.005679 0.110769 Ang= -12.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.617194882 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004335221 0.000600384 -0.009185895 2 1 -0.000044771 0.000740715 0.003771610 3 1 0.000692396 0.000252505 0.002754073 4 6 0.004148657 -0.000641611 0.008096107 5 6 -0.005750019 0.000886887 -0.010222283 6 1 -0.000227442 0.000112104 0.000019475 7 1 0.001086105 -0.000355649 0.000996294 8 1 0.002929394 -0.000472260 0.003503925 9 6 0.006583616 -0.001212915 0.010175348 10 1 -0.000716765 0.000293852 -0.003343474 11 1 -0.000547482 -0.000348123 -0.002632011 12 6 -0.005010657 0.002165504 -0.007985512 13 6 0.004157510 -0.002699669 0.008177525 14 1 0.000361459 -0.000136541 0.000116586 15 1 -0.001004466 0.000358231 -0.000778502 16 1 -0.002322314 0.000456584 -0.003463268 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222283 RMS 0.003935391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416034 RMS 0.000910908 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05454 0.00746 0.01018 0.01226 0.01305 Eigenvalues --- 0.01500 0.01608 0.01613 0.01983 0.02533 Eigenvalues --- 0.02758 0.02942 0.03199 0.03952 0.04238 Eigenvalues --- 0.05176 0.05873 0.05926 0.06125 0.06590 Eigenvalues --- 0.06938 0.07614 0.08856 0.09474 0.13511 Eigenvalues --- 0.14002 0.14232 0.15631 0.31216 0.34142 Eigenvalues --- 0.35363 0.36746 0.37693 0.39037 0.39082 Eigenvalues --- 0.39775 0.39822 0.40382 0.40390 0.42533 Eigenvalues --- 0.48278 0.53737 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 D40 1 -0.46924 0.45028 0.23621 0.19100 0.18881 R5 D41 D22 R7 R16 1 0.18584 0.16361 0.15468 0.14037 -0.13900 RFO step: Lambda0=1.949430800D-05 Lambda=-3.49513633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01633561 RMS(Int)= 0.00102219 Iteration 2 RMS(Cart)= 0.00070448 RMS(Int)= 0.00079482 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00079482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02512 0.00119 0.00000 0.00673 0.00696 2.03207 R2 2.02567 0.00043 0.00000 0.00283 0.00283 2.02850 R3 2.60889 0.00143 0.00000 0.01290 0.01291 2.62180 R4 3.97891 -0.00143 0.00000 -0.12109 -0.12117 3.85774 R5 4.69213 0.00036 0.00000 -0.01103 -0.01150 4.68063 R6 4.77105 0.00173 0.00000 0.06967 0.07004 4.84109 R7 2.61401 0.00218 0.00000 0.00684 0.00691 2.62091 R8 2.03208 0.00011 0.00000 0.00055 0.00055 2.03262 R9 2.02965 0.00037 0.00000 0.00249 0.00249 2.03214 R10 2.02371 0.00100 0.00000 0.00501 0.00503 2.02874 R11 3.96163 -0.00212 0.00000 -0.09837 -0.09844 3.86319 R12 4.75517 0.00112 0.00000 0.05913 0.05924 4.81441 R13 2.02866 0.00039 0.00000 0.00356 0.00360 2.03226 R14 2.02610 0.00034 0.00000 0.00253 0.00253 2.02862 R15 2.61438 0.00174 0.00000 0.00647 0.00646 2.62084 R16 2.60949 0.00130 0.00000 0.01041 0.01035 2.61984 R17 2.03169 0.00014 0.00000 0.00101 0.00101 2.03269 R18 2.02982 0.00038 0.00000 0.00216 0.00216 2.03199 R19 2.02354 0.00096 0.00000 0.00465 0.00463 2.02817 A1 2.01524 -0.00056 0.00000 -0.02140 -0.02417 1.99106 A2 2.09716 0.00022 0.00000 -0.01408 -0.01664 2.08052 A3 2.09109 -0.00044 0.00000 -0.01367 -0.01602 2.07507 A4 1.64576 0.00055 0.00000 0.03034 0.03075 1.67651 A5 1.73751 0.00067 0.00000 0.03059 0.03058 1.76809 A6 1.25335 -0.00062 0.00000 -0.04550 -0.04572 1.20762 A7 2.10977 0.00005 0.00000 -0.00672 -0.00817 2.10159 A8 2.07196 -0.00038 0.00000 -0.00718 -0.00716 2.06481 A9 2.06746 0.00002 0.00000 -0.00051 -0.00068 2.06678 A10 2.09413 0.00020 0.00000 -0.00866 -0.01011 2.08402 A11 2.08754 -0.00037 0.00000 -0.01226 -0.01439 2.07315 A12 1.74308 0.00072 0.00000 0.03543 0.03553 1.77860 A13 2.01368 -0.00070 0.00000 -0.02146 -0.02300 1.99068 A14 1.73124 0.00050 0.00000 0.02157 0.02173 1.75297 A15 1.62788 0.00070 0.00000 0.03834 0.03859 1.66647 A16 1.32071 -0.00076 0.00000 -0.03158 -0.03187 1.28884 A17 1.70395 0.00082 0.00000 0.04626 0.04644 1.75039 A18 1.65392 0.00054 0.00000 0.02249 0.02283 1.67675 A19 1.74341 0.00057 0.00000 0.02420 0.02422 1.76763 A20 2.01585 -0.00059 0.00000 -0.02189 -0.02350 1.99235 A21 2.09148 0.00021 0.00000 -0.01137 -0.01299 2.07849 A22 2.08868 -0.00048 0.00000 -0.00770 -0.00931 2.07938 A23 1.25334 -0.00061 0.00000 -0.03586 -0.03588 1.21746 A24 2.10679 0.00058 0.00000 -0.00319 -0.00481 2.10199 A25 2.07401 -0.00075 0.00000 -0.00952 -0.00947 2.06454 A26 2.06921 -0.00011 0.00000 -0.00196 -0.00209 2.06711 A27 1.73694 0.00050 0.00000 0.03830 0.03843 1.77537 A28 1.72760 0.00066 0.00000 0.02362 0.02354 1.75115 A29 1.62707 0.00072 0.00000 0.04472 0.04490 1.67197 A30 2.17912 0.00070 0.00000 0.03747 0.03690 2.21602 A31 1.49000 0.00030 0.00000 0.02189 0.02210 1.51210 A32 2.09398 0.00031 0.00000 -0.00853 -0.01013 2.08385 A33 2.09396 -0.00044 0.00000 -0.01908 -0.02154 2.07242 A34 2.01213 -0.00070 0.00000 -0.01850 -0.02061 1.99152 D1 -2.10419 -0.00094 0.00000 -0.05644 -0.05555 -2.15973 D2 1.45631 0.00111 0.00000 0.06920 0.06865 1.52496 D3 -3.08840 0.00014 0.00000 -0.02032 -0.01995 -3.10835 D4 -0.22822 -0.00111 0.00000 -0.07867 -0.07814 -0.30636 D5 0.49022 0.00229 0.00000 0.11261 0.11215 0.60237 D6 -2.93278 0.00105 0.00000 0.05426 0.05396 -2.87882 D7 -1.26557 0.00135 0.00000 0.06164 0.06176 -1.20380 D8 1.59462 0.00010 0.00000 0.00330 0.00357 1.59819 D9 -1.12734 -0.00050 0.00000 -0.01603 -0.01578 -1.14312 D10 1.01320 0.00018 0.00000 -0.00663 -0.00629 1.00691 D11 3.04188 -0.00030 0.00000 -0.01309 -0.01325 3.02863 D12 0.98818 -0.00069 0.00000 -0.01697 -0.01751 0.97067 D13 3.12873 -0.00001 0.00000 -0.00758 -0.00802 3.12070 D14 -1.12578 -0.00049 0.00000 -0.01404 -0.01497 -1.14076 D15 -2.10801 -0.00015 0.00000 -0.02165 -0.02176 -2.12977 D16 3.12382 -0.00011 0.00000 -0.01180 -0.01193 3.11189 D17 -0.47576 -0.00242 0.00000 -0.12141 -0.12092 -0.59669 D18 1.26129 -0.00125 0.00000 -0.05798 -0.05795 1.20334 D19 0.26293 0.00120 0.00000 0.04744 0.04734 0.31027 D20 2.94653 -0.00111 0.00000 -0.06217 -0.06165 2.88488 D21 -1.59961 0.00006 0.00000 0.00126 0.00132 -1.59828 D22 2.17833 0.00119 0.00000 0.05632 0.05561 2.23395 D23 -1.40097 -0.00079 0.00000 -0.04532 -0.04466 -1.44563 D24 0.37549 0.00000 0.00000 -0.00555 -0.00573 0.36976 D25 -3.10643 0.00016 0.00000 0.00566 0.00560 -3.10083 D26 1.14253 0.00052 0.00000 0.01631 0.01619 1.15872 D27 -0.97369 0.00077 0.00000 0.01364 0.01414 -0.95955 D28 1.03309 -0.00043 0.00000 -0.00269 -0.00279 1.03031 D29 -1.00113 -0.00006 0.00000 0.00797 0.00780 -0.99332 D30 -3.11735 0.00018 0.00000 0.00530 0.00575 -3.11159 D31 -0.99785 0.00007 0.00000 0.00815 0.00832 -0.98953 D32 -3.03207 0.00043 0.00000 0.01881 0.01891 -3.01316 D33 1.13490 0.00068 0.00000 0.01614 0.01686 1.15176 D34 -0.85200 0.00065 0.00000 0.03550 0.03534 -0.81666 D35 0.38527 0.00015 0.00000 -0.00228 -0.00233 0.38295 D36 2.11341 0.00105 0.00000 0.04178 0.04088 2.15429 D37 -1.46575 -0.00111 0.00000 -0.05706 -0.05676 -1.52252 D38 1.26447 -0.00121 0.00000 -0.06192 -0.06187 1.20260 D39 -1.59935 -0.00003 0.00000 -0.00150 -0.00161 -1.60096 D40 3.09345 0.00020 0.00000 0.00527 0.00502 3.09847 D41 0.22963 0.00138 0.00000 0.06568 0.06528 0.29491 D42 -0.50395 -0.00206 0.00000 -0.10128 -0.10110 -0.60504 D43 2.91542 -0.00088 0.00000 -0.04087 -0.04084 2.87458 D44 -1.26826 0.00133 0.00000 0.05530 0.05543 -1.21283 D45 -1.25925 0.00139 0.00000 0.05971 0.05981 -1.19944 D46 -3.12235 0.00010 0.00000 0.00491 0.00544 -3.11691 D47 0.46582 0.00236 0.00000 0.12665 0.12569 0.59151 D48 1.59631 0.00005 0.00000 -0.00613 -0.00607 1.59024 D49 1.60532 0.00012 0.00000 -0.00172 -0.00169 1.60363 D50 -0.25778 -0.00118 0.00000 -0.05652 -0.05606 -0.31384 D51 -2.95279 0.00109 0.00000 0.06522 0.06419 -2.88860 Item Value Threshold Converged? Maximum Force 0.002416 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.053467 0.001800 NO RMS Displacement 0.016365 0.001200 NO Predicted change in Energy=-2.052147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320730 0.958123 -0.250717 2 1 0 -0.408508 1.541534 0.282360 3 1 0 0.355317 -0.073886 0.042585 4 6 0 1.485764 1.569205 -0.691330 5 6 0 2.425149 0.850235 -1.415350 6 1 0 1.508560 2.643108 -0.747606 7 1 0 3.309526 1.346921 -1.772539 8 1 0 2.568729 -0.188957 -1.187305 9 6 0 1.442725 0.529191 -3.179146 10 1 0 2.173272 -0.062894 -3.700943 11 1 0 1.414045 1.558648 -3.482134 12 6 0 0.277179 -0.076503 -2.734059 13 6 0 -0.660086 0.648144 -2.014050 14 1 0 0.251962 -1.150105 -2.672623 15 1 0 -1.547198 0.156134 -1.657419 16 1 0 -0.797992 1.687048 -2.245467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075327 0.000000 3 H 1.073436 1.802915 0.000000 4 C 1.387396 2.130049 2.125156 0.000000 5 C 2.407610 3.374867 2.695139 1.386927 0.000000 6 H 2.120616 2.439148 3.055556 1.075618 2.121417 7 H 3.376390 4.252560 3.747095 2.131791 1.075362 8 H 2.691931 3.744123 2.534771 2.123662 1.073564 9 C 3.165209 4.053877 3.453361 2.696796 2.044310 10 H 4.047029 5.010636 4.161620 3.492017 2.474103 11 H 3.463816 4.182512 4.026129 2.791745 2.407442 12 C 2.690601 3.490987 2.777744 2.888213 2.685445 13 C 2.041429 2.476880 2.404604 2.683769 3.149280 14 H 3.211695 4.051304 2.922548 3.583635 3.210115 15 H 2.472074 2.641721 2.561735 3.482666 4.039792 16 H 2.400396 2.561793 3.109050 2.764918 3.431908 6 7 8 9 10 6 H 0.000000 7 H 2.444191 0.000000 8 H 3.055796 1.802831 0.000000 9 C 3.222633 2.476323 2.398135 0.000000 10 H 4.060356 2.645259 2.547676 1.075424 0.000000 11 H 2.943235 2.561326 3.107034 1.073501 1.803802 12 C 3.585886 3.485080 2.767001 1.386890 2.128431 13 C 3.207302 4.037876 3.436495 2.406950 3.373292 14 H 4.435447 4.048949 2.915027 2.120027 2.435344 15 H 4.043570 5.001900 4.157037 3.375569 4.250396 16 H 2.911670 4.148621 3.996738 2.689461 3.742875 11 12 13 14 15 11 H 0.000000 12 C 2.127392 0.000000 13 C 2.699316 1.386359 0.000000 14 H 3.056646 1.075654 2.121144 0.000000 15 H 3.750413 2.131109 1.075281 2.444152 0.000000 16 H 2.537507 2.122457 1.073263 3.055209 1.803000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060438 -1.144391 0.259567 2 1 0 -1.436902 -2.045182 -0.191185 3 1 0 -0.902379 -1.217646 1.318772 4 6 0 -1.414679 0.082811 -0.282057 5 6 0 -0.912083 1.258640 0.254962 6 1 0 -1.807590 0.104172 -1.283115 7 1 0 -1.175448 2.199331 -0.194642 8 1 0 -0.741642 1.312018 1.313566 9 6 0 1.064174 1.144551 -0.255522 10 1 0 1.434309 2.041826 0.207549 11 1 0 0.912706 1.227381 -1.315051 12 6 0 1.412787 -0.085168 0.282739 13 6 0 0.910358 -1.257474 -0.260633 14 1 0 1.802317 -0.110952 1.285053 15 1 0 1.173416 -2.200490 0.184057 16 1 0 0.740506 -1.304272 -1.319337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6037562 3.9845761 2.4591188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4405841525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 -0.000590 -0.003550 0.037055 Ang= -4.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.619196354 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001333948 -0.000407333 -0.001789549 2 1 -0.000392329 0.000070380 -0.000012921 3 1 -0.000125594 -0.000312497 0.000411804 4 6 0.000591294 0.000020220 -0.000129781 5 6 0.000104929 -0.000711102 -0.001449697 6 1 0.000073276 0.000096947 -0.000099966 7 1 0.000078923 0.000222297 -0.000136287 8 1 0.000687144 -0.000145400 0.000388288 9 6 0.001455020 -0.000164991 0.001719461 10 1 0.000256749 0.000181350 -0.000332350 11 1 -0.000050610 0.000226828 -0.000159904 12 6 0.000217595 -0.000145354 -0.000980090 13 6 -0.000487395 0.000905259 0.002669185 14 1 -0.000063685 -0.000053850 0.000169842 15 1 -0.000203277 -0.000185048 0.000081295 16 1 -0.000808091 0.000402296 -0.000349331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669185 RMS 0.000721303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730336 RMS 0.000388593 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05414 0.00738 0.00991 0.01224 0.01301 Eigenvalues --- 0.01453 0.01606 0.01715 0.01963 0.02498 Eigenvalues --- 0.02744 0.02926 0.03157 0.03915 0.04205 Eigenvalues --- 0.05105 0.05768 0.05811 0.06041 0.06457 Eigenvalues --- 0.06818 0.07467 0.08740 0.09444 0.13339 Eigenvalues --- 0.13682 0.13909 0.15368 0.31107 0.34027 Eigenvalues --- 0.35287 0.36603 0.37532 0.39034 0.39045 Eigenvalues --- 0.39772 0.39817 0.40379 0.40388 0.42413 Eigenvalues --- 0.48262 0.53758 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 R5 1 -0.46989 0.45599 0.23417 0.18952 0.18914 D40 D41 D22 R7 R16 1 0.18587 0.15877 0.14960 0.14075 -0.14006 RFO step: Lambda0=1.161091861D-06 Lambda=-2.11380579D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00660323 RMS(Int)= 0.00005317 Iteration 2 RMS(Cart)= 0.00004342 RMS(Int)= 0.00003093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 0.00080 0.00000 0.00161 0.00160 2.03368 R2 2.02850 0.00041 0.00000 0.00143 0.00143 2.02993 R3 2.62180 0.00147 0.00000 0.00301 0.00302 2.62481 R4 3.85774 -0.00097 0.00000 -0.03392 -0.03395 3.82379 R5 4.68063 -0.00073 0.00000 -0.03370 -0.03368 4.64695 R6 4.84109 -0.00002 0.00000 -0.02565 -0.02566 4.81543 R7 2.62091 0.00080 0.00000 0.00276 0.00276 2.62367 R8 2.03262 0.00010 0.00000 0.00047 0.00047 2.03309 R9 2.03214 0.00021 0.00000 0.00097 0.00097 2.03311 R10 2.02874 0.00028 0.00000 0.00119 0.00121 2.02995 R11 3.86319 -0.00097 0.00000 -0.03560 -0.03558 3.82760 R12 4.81441 -0.00018 0.00000 0.00590 0.00590 4.82031 R13 2.03226 0.00038 0.00000 0.00110 0.00109 2.03334 R14 2.02862 0.00026 0.00000 0.00106 0.00106 2.02969 R15 2.62084 0.00116 0.00000 0.00393 0.00393 2.62477 R16 2.61984 0.00173 0.00000 0.00518 0.00518 2.62502 R17 2.03269 0.00006 0.00000 0.00028 0.00028 2.03297 R18 2.03199 0.00028 0.00000 0.00119 0.00119 2.03318 R19 2.02817 0.00054 0.00000 0.00210 0.00211 2.03029 A1 1.99106 -0.00016 0.00000 -0.00386 -0.00387 1.98719 A2 2.08052 0.00024 0.00000 -0.00338 -0.00337 2.07715 A3 2.07507 -0.00019 0.00000 0.00129 0.00123 2.07630 A4 1.67651 0.00024 0.00000 0.00693 0.00694 1.68344 A5 1.76809 0.00014 0.00000 0.00636 0.00633 1.77442 A6 1.20762 0.00009 0.00000 0.00583 0.00581 1.21343 A7 2.10159 0.00049 0.00000 0.00270 0.00266 2.10426 A8 2.06481 -0.00024 0.00000 -0.00336 -0.00337 2.06144 A9 2.06678 -0.00022 0.00000 -0.00311 -0.00313 2.06365 A10 2.08402 0.00008 0.00000 -0.00442 -0.00444 2.07957 A11 2.07315 0.00002 0.00000 -0.00021 -0.00028 2.07287 A12 1.77860 -0.00045 0.00000 0.00045 0.00043 1.77903 A13 1.99068 -0.00014 0.00000 -0.00495 -0.00502 1.98566 A14 1.75297 0.00010 0.00000 0.00312 0.00314 1.75611 A15 1.66647 0.00044 0.00000 0.01459 0.01460 1.68107 A16 1.28884 -0.00042 0.00000 -0.01166 -0.01165 1.27718 A17 1.75039 -0.00019 0.00000 0.00828 0.00828 1.75867 A18 1.67675 0.00013 0.00000 0.00557 0.00562 1.68237 A19 1.76763 0.00024 0.00000 0.00921 0.00920 1.77683 A20 1.99235 -0.00013 0.00000 -0.00568 -0.00576 1.98659 A21 2.07849 0.00032 0.00000 -0.00206 -0.00218 2.07631 A22 2.07938 -0.00030 0.00000 -0.00480 -0.00490 2.07447 A23 1.21746 0.00009 0.00000 -0.00571 -0.00573 1.21173 A24 2.10199 0.00031 0.00000 0.00088 0.00081 2.10280 A25 2.06454 -0.00013 0.00000 -0.00183 -0.00186 2.06268 A26 2.06711 -0.00018 0.00000 -0.00364 -0.00366 2.06345 A27 1.77537 -0.00053 0.00000 0.00382 0.00380 1.77917 A28 1.75115 0.00020 0.00000 0.00559 0.00559 1.75673 A29 1.67197 0.00046 0.00000 0.01044 0.01044 1.68241 A30 2.21602 -0.00025 0.00000 0.00767 0.00766 2.22367 A31 1.51210 0.00005 0.00000 0.00760 0.00763 1.51973 A32 2.08385 0.00020 0.00000 -0.00599 -0.00603 2.07781 A33 2.07242 -0.00006 0.00000 0.00093 0.00086 2.07328 A34 1.99152 -0.00021 0.00000 -0.00554 -0.00562 1.98590 D1 -2.15973 -0.00019 0.00000 -0.00299 -0.00294 -2.16268 D2 1.52496 0.00007 0.00000 0.00735 0.00737 1.53233 D3 -3.10835 -0.00033 0.00000 0.00696 0.00697 -3.10138 D4 -0.30636 -0.00028 0.00000 -0.00601 -0.00600 -0.31236 D5 0.60237 -0.00007 0.00000 0.01948 0.01949 0.62186 D6 -2.87882 -0.00003 0.00000 0.00651 0.00652 -2.87230 D7 -1.20380 -0.00038 0.00000 0.00687 0.00686 -1.19694 D8 1.59819 -0.00034 0.00000 -0.00610 -0.00611 1.59208 D9 -1.14312 -0.00027 0.00000 -0.01241 -0.01240 -1.15553 D10 1.00691 -0.00017 0.00000 -0.01549 -0.01550 0.99141 D11 3.02863 -0.00022 0.00000 -0.01747 -0.01749 3.01115 D12 0.97067 -0.00037 0.00000 -0.00743 -0.00741 0.96327 D13 3.12070 -0.00026 0.00000 -0.01051 -0.01051 3.11020 D14 -1.14076 -0.00032 0.00000 -0.01250 -0.01249 -1.15325 D15 -2.12977 -0.00021 0.00000 -0.01718 -0.01717 -2.14694 D16 3.11189 -0.00018 0.00000 -0.00624 -0.00624 3.10565 D17 -0.59669 -0.00029 0.00000 -0.02609 -0.02607 -0.62276 D18 1.20334 -0.00003 0.00000 -0.00849 -0.00848 1.19485 D19 0.31027 -0.00022 0.00000 0.00679 0.00679 0.31706 D20 2.88488 -0.00033 0.00000 -0.01306 -0.01304 2.87184 D21 -1.59828 -0.00007 0.00000 0.00454 0.00455 -1.59374 D22 2.23395 -0.00010 0.00000 0.00853 0.00855 2.24250 D23 -1.44563 -0.00014 0.00000 -0.01023 -0.01019 -1.45582 D24 0.36976 0.00016 0.00000 -0.00073 -0.00072 0.36903 D25 -3.10083 -0.00009 0.00000 0.00036 0.00035 -3.10048 D26 1.15872 0.00005 0.00000 0.00313 0.00313 1.16185 D27 -0.95955 0.00027 0.00000 0.00423 0.00424 -0.95530 D28 1.03031 -0.00006 0.00000 0.00383 0.00384 1.03415 D29 -0.99332 0.00008 0.00000 0.00659 0.00661 -0.98671 D30 -3.11159 0.00030 0.00000 0.00770 0.00773 -3.10386 D31 -0.98953 -0.00004 0.00000 0.00468 0.00468 -0.98485 D32 -3.01316 0.00010 0.00000 0.00745 0.00745 -3.00571 D33 1.15176 0.00032 0.00000 0.00855 0.00857 1.16033 D34 -0.81666 0.00011 0.00000 0.01164 0.01161 -0.80505 D35 0.38295 0.00005 0.00000 -0.00121 -0.00124 0.38170 D36 2.15429 0.00007 0.00000 0.00761 0.00757 2.16186 D37 -1.52252 -0.00023 0.00000 -0.01694 -0.01694 -1.53945 D38 1.20260 0.00022 0.00000 -0.01098 -0.01098 1.19161 D39 -1.60096 0.00027 0.00000 0.00490 0.00490 -1.59606 D40 3.09847 0.00028 0.00000 0.00425 0.00423 3.10270 D41 0.29491 0.00033 0.00000 0.02013 0.02012 0.31502 D42 -0.60504 0.00003 0.00000 -0.02173 -0.02171 -0.62675 D43 2.87458 0.00008 0.00000 -0.00585 -0.00583 2.86876 D44 -1.21283 0.00010 0.00000 0.01546 0.01542 -1.19740 D45 -1.19944 0.00017 0.00000 0.02083 0.02085 -1.17859 D46 -3.11691 0.00012 0.00000 0.00857 0.00860 -3.10832 D47 0.59151 0.00030 0.00000 0.03055 0.03053 0.62204 D48 1.59024 0.00005 0.00000 -0.00010 -0.00012 1.59012 D49 1.60363 0.00013 0.00000 0.00527 0.00531 1.60894 D50 -0.31384 0.00007 0.00000 -0.00698 -0.00695 -0.32079 D51 -2.88860 0.00026 0.00000 0.01499 0.01498 -2.87362 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.024825 0.001800 NO RMS Displacement 0.006594 0.001200 NO Predicted change in Energy=-1.064519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316158 0.956564 -0.258671 2 1 0 -0.411394 1.545938 0.271858 3 1 0 0.346130 -0.073312 0.045218 4 6 0 1.487123 1.563777 -0.693911 5 6 0 2.425999 0.845971 -1.422530 6 1 0 1.509508 2.637779 -0.753145 7 1 0 3.309389 1.347504 -1.776931 8 1 0 2.581866 -0.190200 -1.185957 9 6 0 1.449422 0.531423 -3.168934 10 1 0 2.173937 -0.060362 -3.700574 11 1 0 1.419802 1.560129 -3.476348 12 6 0 0.276595 -0.072291 -2.733917 13 6 0 -0.659350 0.650186 -2.004788 14 1 0 0.250033 -1.146061 -2.673417 15 1 0 -1.545393 0.151580 -1.652788 16 1 0 -0.810652 1.687321 -2.240909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076176 0.000000 3 H 1.074193 1.801993 0.000000 4 C 1.388992 2.130116 2.127965 0.000000 5 C 2.412100 3.378122 2.706515 1.388388 0.000000 6 H 2.120158 2.435696 3.056280 1.075867 2.120992 7 H 3.378961 4.252192 3.757639 2.130813 1.075878 8 H 2.703397 3.754864 2.554989 2.125325 1.074202 9 C 3.151930 4.041154 3.451627 2.681961 2.025480 10 H 4.041309 5.004433 4.167973 3.485622 2.464641 11 H 3.454818 4.171633 4.027695 2.783254 2.395960 12 C 2.680849 3.482338 2.780005 2.881618 2.680090 13 C 2.023464 2.459059 2.395195 2.675891 3.145908 14 H 3.202562 4.044624 2.924209 3.576598 3.204331 15 H 2.461084 2.633334 2.551795 3.479928 4.038212 16 H 2.394364 2.548214 3.108754 2.772767 3.442895 6 7 8 9 10 6 H 0.000000 7 H 2.439778 0.000000 8 H 3.055281 1.800853 0.000000 9 C 3.205679 2.462344 2.394863 0.000000 10 H 4.050773 2.640405 2.550796 1.075999 0.000000 11 H 2.930053 2.550249 3.108044 1.074065 1.801385 12 C 3.576033 3.482740 2.779273 1.388968 2.129430 13 C 3.197042 4.035971 3.447059 2.411692 3.377586 14 H 4.426191 4.047371 2.926372 2.120854 2.436227 15 H 4.040169 5.001456 4.167615 3.378150 4.251090 16 H 2.915468 4.159987 4.018357 2.702825 3.754037 11 12 13 14 15 11 H 0.000000 12 C 2.126715 0.000000 13 C 2.704877 1.389099 0.000000 14 H 3.055572 1.075801 2.121449 0.000000 15 H 3.755232 2.130399 1.075911 2.439080 0.000000 16 H 2.552922 2.126358 1.074381 3.056169 1.801176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011564 -1.180196 0.258392 2 1 0 -1.358281 -2.091337 -0.197421 3 1 0 -0.858350 -1.255872 1.318906 4 6 0 -1.412796 0.036552 -0.278112 5 6 0 -0.946962 1.231036 0.254641 6 1 0 -1.803811 0.044388 -1.280378 7 1 0 -1.245994 2.159372 -0.199544 8 1 0 -0.791734 1.298247 1.315442 9 6 0 1.012795 1.180612 -0.254655 10 1 0 1.362693 2.089659 0.202486 11 1 0 0.862739 1.258265 -1.315347 12 6 0 1.413620 -0.037813 0.278274 13 6 0 0.944231 -1.230103 -0.258116 14 1 0 1.805339 -0.049945 1.280151 15 1 0 1.245187 -2.159794 0.192090 16 1 0 0.786267 -1.293508 -1.318928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923133 4.0229702 2.4680593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6680243157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.000383 -0.000536 -0.016906 Ang= 1.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619312845 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649412 -0.000122430 -0.000592653 2 1 0.000143442 -0.000121399 -0.000012552 3 1 0.000059460 -0.000001085 -0.000011485 4 6 -0.000051194 0.000557040 -0.000026741 5 6 0.000395059 -0.000772340 -0.000053788 6 1 0.000086601 0.000014150 -0.000047297 7 1 -0.000128543 0.000211337 -0.000114074 8 1 0.000027557 -0.000107670 -0.000142419 9 6 -0.000174681 -0.000004630 -0.000080840 10 1 0.000206367 0.000061751 0.000230546 11 1 0.000107332 0.000176515 0.000137832 12 6 0.000365331 -0.000015507 0.000356180 13 6 -0.000340891 0.000331295 0.000078791 14 1 -0.000076645 -0.000039001 0.000001980 15 1 0.000060165 -0.000096184 0.000193079 16 1 -0.000029946 -0.000071840 0.000083440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772340 RMS 0.000240424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388229 RMS 0.000107848 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05404 0.00755 0.00942 0.01193 0.01295 Eigenvalues --- 0.01490 0.01593 0.01674 0.02008 0.02493 Eigenvalues --- 0.02748 0.02921 0.03159 0.03909 0.04207 Eigenvalues --- 0.05090 0.05761 0.05791 0.06037 0.06416 Eigenvalues --- 0.06802 0.07452 0.08679 0.09379 0.13277 Eigenvalues --- 0.13599 0.13839 0.15322 0.31087 0.34019 Eigenvalues --- 0.35283 0.36584 0.37502 0.39033 0.39043 Eigenvalues --- 0.39770 0.39817 0.40379 0.40387 0.42409 Eigenvalues --- 0.48259 0.53703 Eigenvectors required to have negative eigenvalues: R4 R11 D3 R5 D4 1 0.46398 -0.46377 0.23235 0.19498 0.19049 D40 D41 D22 R16 R7 1 0.18482 0.15408 0.14683 -0.14063 0.14038 RFO step: Lambda0=5.462642753D-07 Lambda=-2.02382942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285187 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03368 -0.00002 0.00000 -0.00026 -0.00026 2.03342 R2 2.02993 0.00000 0.00000 -0.00003 -0.00003 2.02990 R3 2.62481 0.00034 0.00000 0.00032 0.00033 2.62514 R4 3.82379 -0.00030 0.00000 -0.00720 -0.00720 3.81659 R5 4.64695 -0.00019 0.00000 -0.00411 -0.00411 4.64283 R6 4.81543 -0.00009 0.00000 -0.00674 -0.00674 4.80869 R7 2.62367 0.00039 0.00000 0.00259 0.00260 2.62627 R8 2.03309 0.00002 0.00000 -0.00010 -0.00010 2.03300 R9 2.03311 0.00003 0.00000 0.00025 0.00025 2.03337 R10 2.02995 0.00010 0.00000 0.00046 0.00045 2.03040 R11 3.82760 -0.00023 0.00000 -0.01202 -0.01202 3.81558 R12 4.82031 -0.00021 0.00000 -0.01391 -0.01391 4.80639 R13 2.03334 0.00009 0.00000 -0.00002 -0.00002 2.03332 R14 2.02969 0.00013 0.00000 0.00036 0.00036 2.03005 R15 2.62477 0.00015 0.00000 0.00098 0.00098 2.62575 R16 2.62502 0.00018 0.00000 -0.00027 -0.00027 2.62474 R17 2.03297 0.00004 0.00000 0.00019 0.00019 2.03316 R18 2.03318 0.00006 0.00000 0.00027 0.00027 2.03345 R19 2.03029 -0.00003 0.00000 -0.00023 -0.00023 2.03005 A1 1.98719 0.00000 0.00000 -0.00051 -0.00052 1.98667 A2 2.07715 0.00000 0.00000 -0.00140 -0.00141 2.07574 A3 2.07630 -0.00009 0.00000 -0.00195 -0.00196 2.07434 A4 1.68344 0.00001 0.00000 0.00062 0.00062 1.68407 A5 1.77442 0.00010 0.00000 0.00465 0.00465 1.77907 A6 1.21343 -0.00005 0.00000 -0.00014 -0.00014 1.21329 A7 2.10426 -0.00010 0.00000 -0.00218 -0.00218 2.10207 A8 2.06144 0.00011 0.00000 0.00153 0.00153 2.06297 A9 2.06365 0.00000 0.00000 -0.00072 -0.00073 2.06293 A10 2.07957 -0.00011 0.00000 -0.00328 -0.00328 2.07629 A11 2.07287 0.00011 0.00000 0.00181 0.00181 2.07468 A12 1.77903 -0.00015 0.00000 0.00118 0.00118 1.78020 A13 1.98566 0.00005 0.00000 0.00034 0.00034 1.98599 A14 1.75611 -0.00001 0.00000 -0.00003 -0.00003 1.75608 A15 1.68107 0.00008 0.00000 0.00103 0.00103 1.68210 A16 1.27718 -0.00009 0.00000 -0.00134 -0.00134 1.27584 A17 1.75867 -0.00013 0.00000 -0.00269 -0.00269 1.75598 A18 1.68237 -0.00002 0.00000 0.00004 0.00004 1.68241 A19 1.77683 0.00000 0.00000 0.00076 0.00076 1.77759 A20 1.98659 -0.00002 0.00000 -0.00042 -0.00042 1.98616 A21 2.07631 0.00007 0.00000 0.00046 0.00046 2.07677 A22 2.07447 0.00003 0.00000 0.00098 0.00098 2.07545 A23 1.21173 0.00009 0.00000 0.00191 0.00190 1.21363 A24 2.10280 0.00013 0.00000 0.00078 0.00078 2.10358 A25 2.06268 -0.00004 0.00000 -0.00048 -0.00048 2.06221 A26 2.06345 -0.00007 0.00000 -0.00037 -0.00037 2.06309 A27 1.77917 -0.00014 0.00000 -0.00149 -0.00149 1.77769 A28 1.75673 -0.00004 0.00000 -0.00195 -0.00195 1.75479 A29 1.68241 0.00006 0.00000 0.00009 0.00009 1.68250 A30 2.22367 -0.00013 0.00000 -0.00131 -0.00131 2.22236 A31 1.51973 -0.00003 0.00000 -0.00061 -0.00061 1.51912 A32 2.07781 0.00004 0.00000 0.00007 0.00007 2.07788 A33 2.07328 0.00001 0.00000 0.00191 0.00191 2.07519 A34 1.98590 0.00002 0.00000 -0.00007 -0.00007 1.98583 D1 -2.16268 -0.00005 0.00000 -0.00077 -0.00077 -2.16344 D2 1.53233 0.00015 0.00000 0.00664 0.00664 1.53897 D3 -3.10138 -0.00023 0.00000 0.00062 0.00063 -3.10076 D4 -0.31236 -0.00019 0.00000 -0.00384 -0.00383 -0.31619 D5 0.62186 -0.00005 0.00000 0.00794 0.00794 0.62979 D6 -2.87230 0.00000 0.00000 0.00348 0.00348 -2.86882 D7 -1.19694 -0.00010 0.00000 0.00499 0.00499 -1.19195 D8 1.59208 -0.00005 0.00000 0.00053 0.00053 1.59261 D9 -1.15553 0.00000 0.00000 -0.00247 -0.00247 -1.15800 D10 0.99141 -0.00002 0.00000 -0.00366 -0.00366 0.98774 D11 3.01115 0.00001 0.00000 -0.00413 -0.00413 3.00701 D12 0.96327 -0.00006 0.00000 -0.00313 -0.00313 0.96013 D13 3.11020 -0.00008 0.00000 -0.00432 -0.00432 3.10588 D14 -1.15325 -0.00006 0.00000 -0.00479 -0.00479 -1.15804 D15 -2.14694 -0.00002 0.00000 -0.00384 -0.00383 -2.15078 D16 3.10565 -0.00010 0.00000 -0.00396 -0.00396 3.10169 D17 -0.62276 0.00001 0.00000 -0.00593 -0.00593 -0.62868 D18 1.19485 0.00006 0.00000 -0.00332 -0.00332 1.19154 D19 0.31706 -0.00016 0.00000 0.00006 0.00006 0.31712 D20 2.87184 -0.00005 0.00000 -0.00191 -0.00191 2.86993 D21 -1.59374 -0.00001 0.00000 0.00070 0.00070 -1.59304 D22 2.24250 -0.00003 0.00000 0.00396 0.00397 2.24646 D23 -1.45582 0.00002 0.00000 0.00089 0.00089 -1.45492 D24 0.36903 0.00006 0.00000 0.00143 0.00143 0.37047 D25 -3.10048 -0.00013 0.00000 -0.00239 -0.00239 -3.10287 D26 1.16185 -0.00007 0.00000 -0.00138 -0.00138 1.16047 D27 -0.95530 -0.00010 0.00000 -0.00262 -0.00262 -0.95792 D28 1.03415 0.00004 0.00000 0.00076 0.00076 1.03491 D29 -0.98671 0.00010 0.00000 0.00177 0.00177 -0.98494 D30 -3.10386 0.00008 0.00000 0.00053 0.00053 -3.10333 D31 -0.98485 -0.00003 0.00000 0.00015 0.00015 -0.98470 D32 -3.00571 0.00003 0.00000 0.00116 0.00116 -3.00455 D33 1.16033 0.00000 0.00000 -0.00008 -0.00008 1.16024 D34 -0.80505 -0.00001 0.00000 0.00027 0.00028 -0.80478 D35 0.38170 0.00003 0.00000 0.00088 0.00088 0.38258 D36 2.16186 -0.00006 0.00000 -0.00052 -0.00052 2.16134 D37 -1.53945 0.00008 0.00000 0.00154 0.00154 -1.53791 D38 1.19161 0.00018 0.00000 0.00216 0.00216 1.19377 D39 -1.59606 0.00012 0.00000 0.00245 0.00245 -1.59361 D40 3.10270 0.00005 0.00000 -0.00042 -0.00042 3.10228 D41 0.31502 0.00000 0.00000 -0.00013 -0.00013 0.31490 D42 -0.62675 0.00019 0.00000 0.00129 0.00129 -0.62546 D43 2.86876 0.00013 0.00000 0.00158 0.00158 2.87033 D44 -1.19740 0.00000 0.00000 0.00256 0.00256 -1.19485 D45 -1.17859 0.00000 0.00000 0.00387 0.00387 -1.17472 D46 -3.10832 0.00012 0.00000 0.00589 0.00589 -3.10243 D47 0.62204 -0.00002 0.00000 0.00243 0.00243 0.62447 D48 1.59012 0.00006 0.00000 0.00225 0.00225 1.59237 D49 1.60894 0.00006 0.00000 0.00356 0.00355 1.61249 D50 -0.32079 0.00018 0.00000 0.00558 0.00558 -0.31521 D51 -2.87362 0.00004 0.00000 0.00212 0.00212 -2.87150 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.009843 0.001800 NO RMS Displacement 0.002851 0.001200 NO Predicted change in Energy=-9.858143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314418 0.957792 -0.262853 2 1 0 -0.411495 1.548163 0.268533 3 1 0 0.344755 -0.071392 0.043270 4 6 0 1.487737 1.563745 -0.694040 5 6 0 2.424778 0.843328 -1.425060 6 1 0 1.513284 2.637628 -0.753200 7 1 0 3.307935 1.345943 -1.778913 8 1 0 2.581071 -0.193244 -1.189436 9 6 0 1.450516 0.533119 -3.166159 10 1 0 2.176416 -0.057830 -3.696820 11 1 0 1.422046 1.562415 -3.472374 12 6 0 0.277008 -0.071528 -2.732620 13 6 0 -0.660698 0.649297 -2.004396 14 1 0 0.251454 -1.145442 -2.672431 15 1 0 -1.544191 0.148103 -1.649240 16 1 0 -0.815861 1.685850 -2.240005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074175 1.801559 0.000000 4 C 1.389165 2.129289 2.126901 0.000000 5 C 2.411938 3.377794 2.705402 1.389761 0.000000 6 H 2.121219 2.436319 3.055915 1.075815 2.121728 7 H 3.377905 4.250540 3.756278 2.130143 1.076011 8 H 2.705763 3.756810 2.556466 2.127864 1.074443 9 C 3.146467 4.036646 3.447981 2.678610 2.019119 10 H 4.036169 5.000052 4.164545 3.481447 2.456555 11 H 3.448686 4.166109 4.023634 2.779111 2.390409 12 C 2.675940 3.479132 2.776717 2.880242 2.675741 13 C 2.019652 2.456882 2.392334 2.677503 3.145384 14 H 3.199004 4.042806 2.921869 3.575210 3.199137 15 H 2.456032 2.630783 2.545758 3.479804 4.035630 16 H 2.390968 2.544647 3.106167 2.776955 3.446116 6 7 8 9 10 6 H 0.000000 7 H 2.437480 0.000000 8 H 3.056846 1.801364 0.000000 9 C 3.202386 2.456652 2.390228 0.000000 10 H 4.046003 2.632353 2.543434 1.075989 0.000000 11 H 2.925460 2.543864 3.104429 1.074257 1.801289 12 C 3.575754 3.479267 2.775777 1.389487 2.130169 13 C 3.200805 4.035617 3.447187 2.412553 3.378394 14 H 4.425753 4.043198 2.921142 2.121104 2.436750 15 H 4.043363 4.999476 4.164819 3.378986 4.251812 16 H 2.922566 4.163392 4.021670 2.706107 3.757187 11 12 13 14 15 11 H 0.000000 12 C 2.127937 0.000000 13 C 2.706763 1.388954 0.000000 14 H 3.056580 1.075903 2.121174 0.000000 15 H 3.758012 2.130426 1.076053 2.438139 0.000000 16 H 2.557772 2.127301 1.074257 3.056529 1.801148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983901 -1.199796 0.257165 2 1 0 -1.314282 -2.117077 -0.198139 3 1 0 -0.830525 -1.272460 1.317848 4 6 0 -1.413948 0.008426 -0.276722 5 6 0 -0.968188 1.212090 0.256124 6 1 0 -1.807318 0.010453 -1.278038 7 1 0 -1.287114 2.133376 -0.199200 8 1 0 -0.812750 1.283944 1.316833 9 6 0 0.984755 1.200383 -0.256439 10 1 0 1.314796 2.117333 0.199663 11 1 0 0.830563 1.274725 -1.316970 12 6 0 1.412493 -0.009185 0.277097 13 6 0 0.969098 -1.212120 -0.257264 14 1 0 1.805058 -0.011707 1.278822 15 1 0 1.286571 -2.134385 0.197190 16 1 0 0.813144 -1.282988 -1.317776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915760 4.0340654 2.4716136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7668627744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000193 -0.000433 -0.010158 Ang= 1.17 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320003 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088096 0.000185002 0.000508953 2 1 -0.000085937 -0.000102143 0.000007687 3 1 -0.000101618 -0.000075562 -0.000075178 4 6 -0.000004688 -0.000276743 -0.000670751 5 6 0.000174336 -0.000108879 0.000220246 6 1 0.000018561 0.000018019 -0.000012754 7 1 0.000025675 -0.000025430 -0.000036848 8 1 -0.000012730 0.000153662 0.000055618 9 6 0.000025897 0.000228942 0.000209808 10 1 0.000006135 -0.000012484 0.000009620 11 1 -0.000127165 -0.000029369 -0.000060492 12 6 0.000132548 -0.000107409 -0.000165021 13 6 -0.000208177 0.000203178 0.000114317 14 1 -0.000035555 0.000035557 0.000030729 15 1 0.000069241 -0.000066269 -0.000064708 16 1 0.000035383 -0.000020075 -0.000071226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670751 RMS 0.000163548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208622 RMS 0.000065808 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05409 0.00629 0.00897 0.01148 0.01285 Eigenvalues --- 0.01458 0.01597 0.01698 0.02255 0.02537 Eigenvalues --- 0.02861 0.03005 0.03191 0.03929 0.04306 Eigenvalues --- 0.05198 0.05774 0.05845 0.06027 0.06380 Eigenvalues --- 0.06790 0.07442 0.08517 0.09241 0.13256 Eigenvalues --- 0.13610 0.13817 0.15506 0.31172 0.34025 Eigenvalues --- 0.35291 0.36581 0.37517 0.39034 0.39043 Eigenvalues --- 0.39772 0.39816 0.40378 0.40390 0.42410 Eigenvalues --- 0.48277 0.53652 Eigenvectors required to have negative eigenvalues: R11 R4 D3 R5 D4 1 -0.47093 0.45894 0.23011 0.19372 0.18731 D40 D41 D22 R7 R16 1 0.18358 0.15521 0.14818 0.13981 -0.13938 RFO step: Lambda0=1.553030696D-08 Lambda=-5.93627272D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131937 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 0.00001 0.00000 -0.00012 -0.00012 2.03329 R2 2.02990 0.00005 0.00000 0.00017 0.00017 2.03007 R3 2.62514 0.00017 0.00000 0.00025 0.00025 2.62539 R4 3.81659 0.00005 0.00000 -0.00060 -0.00060 3.81599 R5 4.64283 -0.00003 0.00000 -0.00165 -0.00165 4.64118 R6 4.80869 0.00005 0.00000 -0.00191 -0.00191 4.80677 R7 2.62627 -0.00018 0.00000 -0.00092 -0.00092 2.62535 R8 2.03300 0.00002 0.00000 0.00017 0.00017 2.03316 R9 2.03337 0.00002 0.00000 0.00004 0.00004 2.03341 R10 2.03040 -0.00014 0.00000 -0.00029 -0.00029 2.03011 R11 3.81558 -0.00006 0.00000 -0.00051 -0.00051 3.81508 R12 4.80639 0.00000 0.00000 0.00036 0.00036 4.80675 R13 2.03332 0.00004 0.00000 -0.00005 -0.00005 2.03327 R14 2.03005 -0.00001 0.00000 0.00001 0.00001 2.03006 R15 2.62575 -0.00002 0.00000 -0.00017 -0.00018 2.62557 R16 2.62474 0.00010 0.00000 0.00082 0.00082 2.62557 R17 2.03316 -0.00003 0.00000 -0.00013 -0.00013 2.03303 R18 2.03345 -0.00005 0.00000 -0.00010 -0.00010 2.03335 R19 2.03005 -0.00004 0.00000 -0.00007 -0.00007 2.02998 A1 1.98667 -0.00006 0.00000 -0.00057 -0.00057 1.98610 A2 2.07574 0.00014 0.00000 0.00095 0.00094 2.07668 A3 2.07434 0.00000 0.00000 0.00137 0.00137 2.07571 A4 1.68407 0.00002 0.00000 -0.00093 -0.00092 1.68314 A5 1.77907 -0.00013 0.00000 -0.00157 -0.00157 1.77750 A6 1.21329 0.00001 0.00000 0.00113 0.00113 1.21442 A7 2.10207 0.00021 0.00000 0.00222 0.00222 2.10429 A8 2.06297 -0.00008 0.00000 -0.00089 -0.00089 2.06208 A9 2.06293 -0.00009 0.00000 -0.00060 -0.00060 2.06232 A10 2.07629 0.00006 0.00000 0.00066 0.00066 2.07695 A11 2.07468 -0.00002 0.00000 0.00032 0.00032 2.07500 A12 1.78020 -0.00015 0.00000 -0.00273 -0.00273 1.77748 A13 1.98599 -0.00002 0.00000 -0.00006 -0.00006 1.98593 A14 1.75608 0.00000 0.00000 -0.00072 -0.00072 1.75536 A15 1.68210 0.00012 0.00000 0.00196 0.00196 1.68406 A16 1.27584 -0.00007 0.00000 -0.00178 -0.00178 1.27406 A17 1.75598 -0.00008 0.00000 -0.00171 -0.00171 1.75428 A18 1.68241 0.00008 0.00000 0.00206 0.00207 1.68447 A19 1.77759 0.00009 0.00000 0.00133 0.00133 1.77892 A20 1.98616 0.00003 0.00000 0.00031 0.00031 1.98648 A21 2.07677 0.00000 0.00000 0.00005 0.00005 2.07681 A22 2.07545 -0.00007 0.00000 -0.00132 -0.00132 2.07413 A23 1.21363 0.00004 0.00000 0.00119 0.00119 1.21482 A24 2.10358 -0.00006 0.00000 -0.00066 -0.00066 2.10292 A25 2.06221 0.00008 0.00000 0.00064 0.00064 2.06284 A26 2.06309 -0.00002 0.00000 -0.00068 -0.00068 2.06241 A27 1.77769 -0.00002 0.00000 0.00109 0.00109 1.77878 A28 1.75479 0.00003 0.00000 0.00084 0.00084 1.75563 A29 1.68250 0.00003 0.00000 0.00066 0.00066 1.68316 A30 2.22236 -0.00001 0.00000 0.00126 0.00126 2.22362 A31 1.51912 0.00002 0.00000 0.00172 0.00172 1.52084 A32 2.07788 -0.00001 0.00000 -0.00178 -0.00178 2.07610 A33 2.07519 -0.00004 0.00000 -0.00015 -0.00015 2.07504 A34 1.98583 0.00004 0.00000 0.00052 0.00052 1.98635 D1 -2.16344 0.00002 0.00000 0.00210 0.00210 -2.16134 D2 1.53897 -0.00013 0.00000 -0.00136 -0.00136 1.53762 D3 -3.10076 -0.00003 0.00000 -0.00069 -0.00069 -3.10144 D4 -0.31619 0.00005 0.00000 0.00144 0.00144 -0.31475 D5 0.62979 -0.00017 0.00000 -0.00369 -0.00369 0.62610 D6 -2.86882 -0.00009 0.00000 -0.00156 -0.00156 -2.87039 D7 -1.19195 -0.00011 0.00000 -0.00210 -0.00210 -1.19405 D8 1.59261 -0.00003 0.00000 0.00003 0.00003 1.59265 D9 -1.15800 -0.00005 0.00000 -0.00261 -0.00261 -1.16061 D10 0.98774 -0.00006 0.00000 -0.00384 -0.00384 0.98390 D11 3.00701 -0.00001 0.00000 -0.00294 -0.00295 3.00407 D12 0.96013 -0.00008 0.00000 -0.00187 -0.00187 0.95826 D13 3.10588 -0.00009 0.00000 -0.00310 -0.00310 3.10278 D14 -1.15804 -0.00004 0.00000 -0.00220 -0.00220 -1.16024 D15 -2.15078 0.00004 0.00000 -0.00207 -0.00207 -2.15284 D16 3.10169 0.00001 0.00000 0.00039 0.00039 3.10209 D17 -0.62868 0.00004 0.00000 0.00204 0.00204 -0.62665 D18 1.19154 0.00009 0.00000 0.00280 0.00280 1.19433 D19 0.31712 -0.00007 0.00000 -0.00168 -0.00168 0.31544 D20 2.86993 -0.00004 0.00000 -0.00004 -0.00004 2.86989 D21 -1.59304 0.00001 0.00000 0.00072 0.00072 -1.59232 D22 2.24646 -0.00008 0.00000 -0.00148 -0.00148 2.24499 D23 -1.45492 -0.00003 0.00000 0.00031 0.00031 -1.45461 D24 0.37047 0.00003 0.00000 0.00044 0.00044 0.37091 D25 -3.10287 0.00001 0.00000 -0.00081 -0.00081 -3.10367 D26 1.16047 -0.00003 0.00000 -0.00131 -0.00131 1.15916 D27 -0.95792 0.00000 0.00000 -0.00092 -0.00091 -0.95883 D28 1.03491 0.00000 0.00000 -0.00027 -0.00027 1.03463 D29 -0.98494 -0.00003 0.00000 -0.00077 -0.00077 -0.98571 D30 -3.10333 -0.00001 0.00000 -0.00038 -0.00038 -3.10371 D31 -0.98470 -0.00001 0.00000 -0.00057 -0.00057 -0.98527 D32 -3.00455 -0.00004 0.00000 -0.00107 -0.00107 -3.00562 D33 1.16024 -0.00002 0.00000 -0.00067 -0.00067 1.15957 D34 -0.80478 0.00000 0.00000 -0.00038 -0.00038 -0.80516 D35 0.38258 -0.00004 0.00000 -0.00020 -0.00020 0.38238 D36 2.16134 0.00002 0.00000 0.00138 0.00138 2.16273 D37 -1.53791 -0.00008 0.00000 -0.00071 -0.00071 -1.53863 D38 1.19377 0.00006 0.00000 -0.00060 -0.00060 1.19317 D39 -1.59361 0.00006 0.00000 0.00172 0.00172 -1.59189 D40 3.10228 0.00002 0.00000 -0.00178 -0.00178 3.10050 D41 0.31490 0.00002 0.00000 0.00054 0.00055 0.31544 D42 -0.62546 -0.00006 0.00000 -0.00344 -0.00344 -0.62890 D43 2.87033 -0.00006 0.00000 -0.00111 -0.00111 2.86923 D44 -1.19485 -0.00002 0.00000 0.00205 0.00205 -1.19280 D45 -1.17472 -0.00003 0.00000 0.00296 0.00297 -1.17176 D46 -3.10243 -0.00003 0.00000 0.00105 0.00105 -3.10138 D47 0.62447 -0.00001 0.00000 0.00347 0.00347 0.62794 D48 1.59237 0.00000 0.00000 -0.00002 -0.00002 1.59235 D49 1.61249 -0.00001 0.00000 0.00090 0.00090 1.61339 D50 -0.31521 -0.00001 0.00000 -0.00102 -0.00102 -0.31623 D51 -2.87150 0.00001 0.00000 0.00140 0.00140 -2.87010 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.005560 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-2.960102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314381 0.958152 -0.262269 2 1 0 -0.411516 1.549369 0.268063 3 1 0 0.342451 -0.071095 0.044181 4 6 0 1.487819 1.562527 -0.695770 5 6 0 2.425950 0.842331 -1.424680 6 1 0 1.513343 2.636431 -0.756142 7 1 0 3.308799 1.344961 -1.779346 8 1 0 2.582748 -0.193830 -1.188291 9 6 0 1.450575 0.534211 -3.165216 10 1 0 2.177165 -0.056099 -3.695590 11 1 0 1.420452 1.563338 -3.471861 12 6 0 0.276866 -0.071018 -2.733335 13 6 0 -0.660544 0.649412 -2.003509 14 1 0 0.251045 -1.144863 -2.673277 15 1 0 -1.543367 0.146440 -1.649360 16 1 0 -0.816993 1.685679 -2.239343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074267 1.801248 0.000000 4 C 1.389297 2.129934 2.127937 0.000000 5 C 2.413159 3.378831 2.707927 1.389274 0.000000 6 H 2.120858 2.436346 3.056502 1.075903 2.120988 7 H 3.379006 4.251401 3.758947 2.130127 1.076033 8 H 2.707410 3.758368 2.559879 2.127496 1.074289 9 C 3.146071 4.035509 3.448849 2.675254 2.018852 10 H 4.035636 4.998934 4.165607 3.477652 2.454812 11 H 3.448351 4.164533 4.024426 2.776909 2.392035 12 C 2.677081 3.479643 2.778290 2.878636 2.676817 13 C 2.019335 2.456009 2.391268 2.675709 3.146221 14 H 3.199944 4.043434 2.923338 3.573528 3.199710 15 H 2.456446 2.631693 2.543956 3.478897 4.036115 16 H 2.391259 2.543634 3.105647 2.776678 3.448419 6 7 8 9 10 6 H 0.000000 7 H 2.436905 0.000000 8 H 3.056266 1.801215 0.000000 9 C 3.197954 2.455799 2.391671 0.000000 10 H 4.041130 2.629745 2.543622 1.075962 0.000000 11 H 2.921522 2.545221 3.106971 1.074263 1.801456 12 C 3.573297 3.479614 2.778369 1.389394 2.130092 13 C 3.198430 4.036053 3.448852 2.412396 3.378383 14 H 4.423459 4.043290 2.923437 2.121359 2.437307 15 H 4.042447 4.999687 4.165716 3.378146 4.250933 16 H 2.921349 4.165314 4.024363 2.706470 3.757582 11 12 13 14 15 11 H 0.000000 12 C 2.127048 0.000000 13 C 2.705894 1.389389 0.000000 14 H 3.056076 1.075832 2.121086 0.000000 15 H 3.756772 2.129680 1.076002 2.436346 0.000000 16 H 2.557387 2.127567 1.074218 3.056300 1.801377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974813 -1.208122 0.256569 2 1 0 -1.297041 -2.127595 -0.200002 3 1 0 -0.820612 -1.281603 1.317169 4 6 0 -1.411914 -0.002156 -0.277037 5 6 0 -0.978439 1.205034 0.256698 6 1 0 -1.803791 -0.002819 -1.279035 7 1 0 -1.303774 2.123801 -0.199230 8 1 0 -0.825154 1.278272 1.317470 9 6 0 0.974040 1.207718 -0.256701 10 1 0 1.295620 2.127772 0.199130 11 1 0 0.820986 1.279503 -1.317580 12 6 0 1.412891 0.002338 0.277045 13 6 0 0.978263 -1.204675 -0.256455 14 1 0 1.805129 0.002890 1.278826 15 1 0 1.304134 -2.123153 0.199600 16 1 0 0.824335 -1.277882 -1.317063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898825 4.0365831 2.4721160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7786006054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000023 0.000164 -0.003997 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321125 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098977 -0.000082115 -0.000016933 2 1 0.000004617 0.000022946 0.000029037 3 1 0.000094429 0.000010481 -0.000025718 4 6 -0.000056122 0.000208367 0.000174780 5 6 -0.000025526 -0.000124708 -0.000023253 6 1 0.000004712 -0.000016944 -0.000011012 7 1 -0.000028598 0.000029049 0.000031868 8 1 -0.000068330 -0.000000956 -0.000010839 9 6 -0.000011027 -0.000014558 -0.000145646 10 1 -0.000025477 -0.000002649 -0.000111036 11 1 0.000084225 0.000025887 0.000062344 12 6 0.000059595 0.000000411 0.000296138 13 6 -0.000138408 -0.000109194 -0.000271013 14 1 0.000018825 -0.000021473 -0.000004154 15 1 -0.000038324 0.000048370 0.000034309 16 1 0.000026433 0.000027087 -0.000008871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296138 RMS 0.000088852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140432 RMS 0.000039405 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05402 0.00432 0.01113 0.01230 0.01283 Eigenvalues --- 0.01473 0.01600 0.01721 0.02238 0.02498 Eigenvalues --- 0.02879 0.03191 0.03401 0.03942 0.04354 Eigenvalues --- 0.05277 0.05766 0.05985 0.06034 0.06602 Eigenvalues --- 0.06769 0.07480 0.08398 0.09206 0.13302 Eigenvalues --- 0.13638 0.13832 0.16425 0.31269 0.34029 Eigenvalues --- 0.35290 0.36587 0.37525 0.39035 0.39045 Eigenvalues --- 0.39775 0.39816 0.40380 0.40396 0.42443 Eigenvalues --- 0.48291 0.53660 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 R5 1 -0.48090 0.44871 0.22767 0.19077 0.18403 D40 D41 D22 R12 R7 1 0.17191 0.15527 0.14507 -0.13868 0.13765 RFO step: Lambda0=1.101709886D-07 Lambda=-2.54079550D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089422 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R2 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R3 2.62539 -0.00009 0.00000 -0.00009 -0.00009 2.62530 R4 3.81599 0.00007 0.00000 0.00269 0.00269 3.81868 R5 4.64118 0.00002 0.00000 0.00231 0.00231 4.64350 R6 4.80677 0.00002 0.00000 0.00345 0.00345 4.81022 R7 2.62535 0.00006 0.00000 0.00001 0.00001 2.62535 R8 2.03316 -0.00002 0.00000 -0.00007 -0.00007 2.03309 R9 2.03341 -0.00002 0.00000 -0.00007 -0.00007 2.03334 R10 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R11 3.81508 0.00001 0.00000 0.00329 0.00329 3.81837 R12 4.80675 0.00004 0.00000 0.00172 0.00172 4.80847 R13 2.03327 0.00000 0.00000 0.00002 0.00002 2.03329 R14 2.03006 0.00000 0.00000 -0.00005 -0.00005 2.03001 R15 2.62557 0.00003 0.00000 -0.00022 -0.00022 2.62536 R16 2.62557 -0.00005 0.00000 -0.00036 -0.00036 2.62520 R17 2.03303 0.00002 0.00000 0.00003 0.00003 2.03306 R18 2.03335 0.00002 0.00000 -0.00003 -0.00003 2.03332 R19 2.02998 0.00003 0.00000 0.00002 0.00002 2.03000 A1 1.98610 0.00003 0.00000 0.00042 0.00042 1.98652 A2 2.07668 -0.00002 0.00000 0.00035 0.00035 2.07703 A3 2.07571 -0.00003 0.00000 -0.00070 -0.00070 2.07502 A4 1.68314 -0.00001 0.00000 0.00007 0.00007 1.68321 A5 1.77750 0.00008 0.00000 -0.00011 -0.00011 1.77739 A6 1.21442 0.00003 0.00000 -0.00061 -0.00061 1.21381 A7 2.10429 -0.00014 0.00000 -0.00069 -0.00069 2.10360 A8 2.06208 0.00009 0.00000 0.00043 0.00043 2.06251 A9 2.06232 0.00005 0.00000 0.00035 0.00035 2.06268 A10 2.07695 -0.00004 0.00000 0.00015 0.00015 2.07710 A11 2.07500 0.00000 0.00000 -0.00013 -0.00013 2.07487 A12 1.77748 0.00007 0.00000 0.00047 0.00047 1.77795 A13 1.98593 0.00003 0.00000 0.00040 0.00040 1.98633 A14 1.75536 -0.00001 0.00000 -0.00003 -0.00003 1.75533 A15 1.68406 -0.00005 0.00000 -0.00124 -0.00124 1.68282 A16 1.27406 0.00004 0.00000 0.00117 0.00117 1.27523 A17 1.75428 0.00007 0.00000 0.00056 0.00056 1.75483 A18 1.68447 -0.00003 0.00000 -0.00136 -0.00136 1.68311 A19 1.77892 -0.00007 0.00000 -0.00117 -0.00117 1.77775 A20 1.98648 -0.00002 0.00000 0.00020 0.00020 1.98667 A21 2.07681 -0.00002 0.00000 0.00013 0.00013 2.07694 A22 2.07413 0.00006 0.00000 0.00080 0.00080 2.07493 A23 1.21482 -0.00006 0.00000 -0.00037 -0.00037 1.21445 A24 2.10292 0.00008 0.00000 0.00043 0.00043 2.10335 A25 2.06284 -0.00006 0.00000 -0.00015 -0.00015 2.06269 A26 2.06241 0.00000 0.00000 0.00038 0.00038 2.06279 A27 1.77878 -0.00006 0.00000 -0.00114 -0.00114 1.77764 A28 1.75563 0.00001 0.00000 -0.00052 -0.00052 1.75510 A29 1.68316 0.00000 0.00000 -0.00031 -0.00031 1.68285 A30 2.22362 -0.00006 0.00000 -0.00133 -0.00133 2.22229 A31 1.52084 0.00000 0.00000 -0.00124 -0.00124 1.51959 A32 2.07610 0.00003 0.00000 0.00114 0.00114 2.07724 A33 2.07504 0.00002 0.00000 -0.00021 -0.00021 2.07483 A34 1.98635 -0.00002 0.00000 0.00017 0.00017 1.98652 D1 -2.16134 0.00001 0.00000 -0.00062 -0.00062 -2.16196 D2 1.53762 0.00005 0.00000 -0.00051 -0.00051 1.53710 D3 -3.10144 0.00001 0.00000 -0.00058 -0.00058 -3.10202 D4 -0.31475 0.00001 0.00000 -0.00023 -0.00023 -0.31497 D5 0.62610 0.00004 0.00000 -0.00084 -0.00084 0.62526 D6 -2.87039 0.00003 0.00000 -0.00049 -0.00049 -2.87088 D7 -1.19405 0.00001 0.00000 -0.00061 -0.00061 -1.19466 D8 1.59265 0.00000 0.00000 -0.00026 -0.00026 1.59239 D9 -1.16061 0.00005 0.00000 0.00221 0.00221 -1.15840 D10 0.98390 0.00006 0.00000 0.00284 0.00284 0.98675 D11 3.00407 0.00004 0.00000 0.00283 0.00283 3.00690 D12 0.95826 0.00003 0.00000 0.00147 0.00147 0.95973 D13 3.10278 0.00004 0.00000 0.00210 0.00210 3.10488 D14 -1.16024 0.00003 0.00000 0.00209 0.00209 -1.15815 D15 -2.15284 0.00002 0.00000 0.00233 0.00233 -2.15052 D16 3.10209 0.00003 0.00000 0.00025 0.00025 3.10234 D17 -0.62665 0.00003 0.00000 0.00115 0.00115 -0.62549 D18 1.19433 0.00002 0.00000 -0.00008 -0.00008 1.19425 D19 0.31544 0.00003 0.00000 -0.00011 -0.00011 0.31533 D20 2.86989 0.00003 0.00000 0.00079 0.00079 2.87068 D21 -1.59232 0.00001 0.00000 -0.00045 -0.00045 -1.59276 D22 2.24499 0.00004 0.00000 -0.00057 -0.00057 2.24441 D23 -1.45461 0.00002 0.00000 0.00022 0.00022 -1.45440 D24 0.37091 -0.00001 0.00000 -0.00033 -0.00033 0.37058 D25 -3.10367 -0.00001 0.00000 0.00046 0.00046 -3.10321 D26 1.15916 0.00001 0.00000 0.00049 0.00049 1.15966 D27 -0.95883 -0.00003 0.00000 0.00039 0.00039 -0.95845 D28 1.03463 0.00002 0.00000 0.00014 0.00014 1.03477 D29 -0.98571 0.00003 0.00000 0.00017 0.00017 -0.98554 D30 -3.10371 -0.00001 0.00000 0.00007 0.00007 -3.10364 D31 -0.98527 0.00000 0.00000 0.00006 0.00006 -0.98521 D32 -3.00562 0.00001 0.00000 0.00009 0.00009 -3.00553 D33 1.15957 -0.00003 0.00000 -0.00001 -0.00002 1.15956 D34 -0.80516 0.00000 0.00000 -0.00030 -0.00030 -0.80545 D35 0.38238 0.00001 0.00000 -0.00006 -0.00006 0.38232 D36 2.16273 -0.00001 0.00000 -0.00127 -0.00127 2.16146 D37 -1.53863 0.00006 0.00000 0.00095 0.00095 -1.53768 D38 1.19317 0.00002 0.00000 0.00127 0.00127 1.19444 D39 -1.59189 -0.00001 0.00000 -0.00087 -0.00087 -1.59276 D40 3.10050 0.00005 0.00000 0.00123 0.00123 3.10173 D41 0.31544 0.00001 0.00000 -0.00092 -0.00092 0.31452 D42 -0.62890 0.00009 0.00000 0.00335 0.00335 -0.62555 D43 2.86923 0.00005 0.00000 0.00120 0.00120 2.87043 D44 -1.19280 0.00000 0.00000 -0.00229 -0.00229 -1.19509 D45 -1.17176 -0.00002 0.00000 -0.00328 -0.00328 -1.17504 D46 -3.10138 0.00001 0.00000 -0.00138 -0.00138 -3.10276 D47 0.62794 -0.00004 0.00000 -0.00345 -0.00345 0.62448 D48 1.59235 0.00002 0.00000 -0.00025 -0.00025 1.59210 D49 1.61339 0.00001 0.00000 -0.00124 -0.00124 1.61215 D50 -0.31623 0.00004 0.00000 0.00066 0.00066 -0.31557 D51 -2.87010 -0.00001 0.00000 -0.00141 -0.00141 -2.87152 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003259 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-1.215330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314753 0.957843 -0.261848 2 1 0 -0.411614 1.548006 0.269055 3 1 0 0.344175 -0.071646 0.043547 4 6 0 1.487702 1.563164 -0.695198 5 6 0 2.425859 0.843020 -1.424131 6 1 0 1.512942 2.637056 -0.755241 7 1 0 3.308699 1.345541 -1.778866 8 1 0 2.582013 -0.193320 -1.188219 9 6 0 1.450128 0.533562 -3.166253 10 1 0 2.176501 -0.057114 -3.696537 11 1 0 1.420830 1.562855 -3.472328 12 6 0 0.276953 -0.071333 -2.732827 13 6 0 -0.660905 0.649574 -2.004414 14 1 0 0.251232 -1.145178 -2.672414 15 1 0 -1.544219 0.147855 -1.649765 16 1 0 -0.815874 1.686062 -2.240304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074234 1.801485 0.000000 4 C 1.389250 2.130121 2.127440 0.000000 5 C 2.412645 3.378629 2.706307 1.389277 0.000000 6 H 2.121049 2.437032 3.056329 1.075865 2.121178 7 H 3.378664 4.251553 3.757394 2.130194 1.075998 8 H 2.706253 3.757348 2.557336 2.127398 1.074262 9 C 3.147167 4.036895 3.448511 2.677238 2.020595 10 H 4.036500 5.000067 4.164836 3.479623 2.456878 11 H 3.449149 4.166055 4.023948 2.777934 2.392353 12 C 2.677008 3.479609 2.777188 2.879136 2.677036 13 C 2.020761 2.457232 2.392591 2.676790 3.146785 14 H 3.199618 4.042876 2.921909 3.573983 3.200022 15 H 2.457269 2.631557 2.545883 3.479489 4.036791 16 H 2.392260 2.545460 3.106643 2.776494 3.447563 6 7 8 9 10 6 H 0.000000 7 H 2.437327 0.000000 8 H 3.056372 1.801396 0.000000 9 C 3.200252 2.457323 2.392099 0.000000 10 H 4.043523 2.631876 2.544533 1.075972 0.000000 11 H 2.923175 2.545405 3.106388 1.074236 1.801556 12 C 3.574057 3.479807 2.777409 1.389279 2.130075 13 C 3.199395 4.036458 3.448646 2.412424 3.378396 14 H 4.424110 4.043539 2.922569 2.121178 2.437082 15 H 4.042589 5.000193 4.165959 3.378553 4.251475 16 H 2.921162 4.164251 4.023008 2.705625 3.756805 11 12 13 14 15 11 H 0.000000 12 C 2.127413 0.000000 13 C 2.706007 1.389197 0.000000 14 H 3.056347 1.075851 2.121167 0.000000 15 H 3.757057 2.130195 1.075984 2.437496 0.000000 16 H 2.556543 2.127272 1.074229 3.056363 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979204 -1.204705 0.257004 2 1 0 -1.304284 -2.123715 -0.198523 3 1 0 -0.824952 -1.277054 1.317641 4 6 0 -1.412572 0.002187 -0.277429 5 6 0 -0.975127 1.207936 0.256333 6 1 0 -1.804555 0.002474 -1.279344 7 1 0 -1.297306 2.127832 -0.199476 8 1 0 -0.820877 1.280279 1.316999 9 6 0 0.979317 1.204698 -0.256445 10 1 0 1.304106 2.123440 0.199780 11 1 0 0.825626 1.277491 -1.317135 12 6 0 1.412558 -0.002450 0.277589 13 6 0 0.975085 -1.207722 -0.257017 14 1 0 1.804448 -0.003337 1.279525 15 1 0 1.297231 -2.128030 0.197953 16 1 0 0.820217 -1.279046 -1.317629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902672 4.0332472 2.4712328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7503218388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000020 0.000060 0.001643 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322330 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034493 -0.000016057 -0.000023930 2 1 0.000012168 -0.000000726 0.000012680 3 1 0.000006747 -0.000006972 -0.000018724 4 6 -0.000029820 0.000065772 -0.000016283 5 6 -0.000012436 -0.000088849 -0.000002111 6 1 0.000006803 -0.000001582 -0.000009798 7 1 -0.000010704 0.000013065 0.000006946 8 1 -0.000016948 0.000010677 0.000012840 9 6 0.000026445 0.000028147 0.000072539 10 1 -0.000007005 0.000009765 -0.000045433 11 1 -0.000003746 0.000001476 0.000004645 12 6 0.000016445 -0.000033247 0.000007881 13 6 -0.000014441 0.000028174 0.000008980 14 1 -0.000003025 -0.000002634 0.000010114 15 1 0.000001221 -0.000010238 -0.000006977 16 1 -0.000006196 0.000003231 -0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088849 RMS 0.000024738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033097 RMS 0.000010416 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05388 0.00559 0.00890 0.01211 0.01302 Eigenvalues --- 0.01521 0.01600 0.01917 0.02194 0.02536 Eigenvalues --- 0.02885 0.03188 0.03404 0.03941 0.04399 Eigenvalues --- 0.05298 0.05730 0.05968 0.06062 0.06549 Eigenvalues --- 0.06758 0.07479 0.08206 0.09142 0.13339 Eigenvalues --- 0.13655 0.13838 0.16504 0.31268 0.34025 Eigenvalues --- 0.35292 0.36587 0.37528 0.39036 0.39046 Eigenvalues --- 0.39776 0.39815 0.40380 0.40397 0.42452 Eigenvalues --- 0.48294 0.53659 Eigenvectors required to have negative eigenvalues: R11 R4 D3 D4 R5 1 -0.46763 0.46288 0.22670 0.19600 0.19507 D40 D41 R12 D22 R16 1 0.16797 0.14613 -0.14484 0.14053 -0.13692 RFO step: Lambda0=7.842238536D-09 Lambda=-2.15053082D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036350 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R2 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R3 2.62530 -0.00003 0.00000 0.00000 0.00000 2.62530 R4 3.81868 -0.00001 0.00000 -0.00040 -0.00040 3.81828 R5 4.64350 -0.00001 0.00000 -0.00020 -0.00020 4.64329 R6 4.81022 0.00000 0.00000 -0.00005 -0.00005 4.81017 R7 2.62535 -0.00001 0.00000 -0.00003 -0.00003 2.62532 R8 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R11 3.81837 -0.00003 0.00000 0.00016 0.00016 3.81853 R12 4.80847 0.00000 0.00000 0.00169 0.00169 4.81016 R13 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R14 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R15 2.62536 0.00000 0.00000 -0.00005 -0.00005 2.62531 R16 2.62520 0.00000 0.00000 0.00010 0.00010 2.62530 R17 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 A1 1.98652 0.00000 0.00000 0.00012 0.00012 1.98664 A2 2.07703 -0.00001 0.00000 -0.00005 -0.00005 2.07698 A3 2.07502 0.00000 0.00000 -0.00009 -0.00009 2.07492 A4 1.68321 -0.00001 0.00000 -0.00031 -0.00031 1.68290 A5 1.77739 0.00001 0.00000 0.00024 0.00024 1.77763 A6 1.21381 0.00000 0.00000 -0.00002 -0.00002 1.21379 A7 2.10360 -0.00003 0.00000 -0.00034 -0.00034 2.10326 A8 2.06251 0.00002 0.00000 0.00025 0.00025 2.06276 A9 2.06268 0.00001 0.00000 0.00013 0.00013 2.06281 A10 2.07710 -0.00002 0.00000 0.00001 0.00001 2.07712 A11 2.07487 0.00001 0.00000 -0.00006 -0.00006 2.07481 A12 1.77795 0.00000 0.00000 -0.00029 -0.00029 1.77766 A13 1.98633 0.00001 0.00000 0.00026 0.00026 1.98658 A14 1.75533 0.00000 0.00000 -0.00017 -0.00017 1.75516 A15 1.68282 0.00000 0.00000 0.00010 0.00010 1.68292 A16 1.27523 0.00000 0.00000 -0.00040 -0.00040 1.27483 A17 1.75483 0.00001 0.00000 0.00034 0.00034 1.75518 A18 1.68311 0.00000 0.00000 -0.00002 -0.00002 1.68309 A19 1.77775 0.00000 0.00000 -0.00008 -0.00009 1.77766 A20 1.98667 0.00000 0.00000 -0.00017 -0.00017 1.98651 A21 2.07694 -0.00001 0.00000 0.00011 0.00011 2.07705 A22 2.07493 0.00001 0.00000 -0.00007 -0.00007 2.07485 A23 1.21445 -0.00002 0.00000 -0.00062 -0.00062 1.21383 A24 2.10335 0.00000 0.00000 -0.00013 -0.00013 2.10321 A25 2.06269 0.00000 0.00000 0.00010 0.00010 2.06279 A26 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 A27 1.77764 -0.00002 0.00000 0.00002 0.00002 1.77766 A28 1.75510 0.00001 0.00000 0.00014 0.00014 1.75525 A29 1.68285 0.00001 0.00000 0.00015 0.00015 1.68300 A30 2.22229 -0.00001 0.00000 0.00003 0.00003 2.22232 A31 1.51959 0.00001 0.00000 0.00023 0.00023 1.51983 A32 2.07724 -0.00001 0.00000 -0.00021 -0.00021 2.07703 A33 2.07483 0.00001 0.00000 0.00002 0.00002 2.07485 A34 1.98652 0.00000 0.00000 0.00002 0.00002 1.98654 D1 -2.16196 0.00000 0.00000 0.00032 0.00032 -2.16164 D2 1.53710 0.00001 0.00000 0.00039 0.00039 1.53749 D3 -3.10202 -0.00002 0.00000 -0.00044 -0.00044 -3.10246 D4 -0.31497 -0.00001 0.00000 -0.00029 -0.00029 -0.31526 D5 0.62526 -0.00001 0.00000 -0.00044 -0.00044 0.62482 D6 -2.87088 0.00000 0.00000 -0.00029 -0.00029 -2.87117 D7 -1.19466 -0.00001 0.00000 -0.00018 -0.00018 -1.19484 D8 1.59239 -0.00001 0.00000 -0.00003 -0.00003 1.59236 D9 -1.15840 0.00001 0.00000 -0.00006 -0.00006 -1.15846 D10 0.98675 0.00000 0.00000 -0.00023 -0.00023 0.98652 D11 3.00690 0.00001 0.00000 -0.00014 -0.00014 3.00676 D12 0.95973 0.00001 0.00000 -0.00020 -0.00020 0.95954 D13 3.10488 0.00000 0.00000 -0.00036 -0.00036 3.10452 D14 -1.15815 0.00001 0.00000 -0.00027 -0.00027 -1.15843 D15 -2.15052 0.00000 0.00000 -0.00024 -0.00024 -2.15076 D16 3.10234 0.00001 0.00000 0.00004 0.00004 3.10238 D17 -0.62549 0.00001 0.00000 0.00051 0.00051 -0.62498 D18 1.19425 0.00002 0.00000 0.00043 0.00043 1.19468 D19 0.31533 0.00000 0.00000 -0.00014 -0.00014 0.31519 D20 2.87068 -0.00001 0.00000 0.00034 0.00034 2.87102 D21 -1.59276 0.00000 0.00000 0.00026 0.00026 -1.59250 D22 2.24441 0.00001 0.00000 -0.00012 -0.00012 2.24429 D23 -1.45440 0.00000 0.00000 0.00026 0.00026 -1.45414 D24 0.37058 0.00000 0.00000 0.00017 0.00017 0.37075 D25 -3.10321 -0.00002 0.00000 -0.00098 -0.00098 -3.10420 D26 1.15966 -0.00002 0.00000 -0.00088 -0.00088 1.15878 D27 -0.95845 -0.00002 0.00000 -0.00077 -0.00077 -0.95921 D28 1.03477 0.00000 0.00000 -0.00083 -0.00083 1.03394 D29 -0.98554 0.00001 0.00000 -0.00072 -0.00072 -0.98627 D30 -3.10364 0.00000 0.00000 -0.00062 -0.00062 -3.10426 D31 -0.98521 -0.00001 0.00000 -0.00108 -0.00108 -0.98630 D32 -3.00553 -0.00001 0.00000 -0.00098 -0.00098 -3.00651 D33 1.15956 -0.00001 0.00000 -0.00087 -0.00087 1.15869 D34 -0.80545 0.00000 0.00000 -0.00071 -0.00071 -0.80617 D35 0.38232 0.00000 0.00000 0.00022 0.00022 0.38255 D36 2.16146 0.00001 0.00000 0.00032 0.00032 2.16178 D37 -1.53768 0.00000 0.00000 0.00006 0.00006 -1.53762 D38 1.19444 0.00001 0.00000 0.00027 0.00026 1.19471 D39 -1.59276 0.00001 0.00000 0.00031 0.00031 -1.59245 D40 3.10173 0.00002 0.00000 0.00067 0.00067 3.10240 D41 0.31452 0.00002 0.00000 0.00072 0.00072 0.31524 D42 -0.62555 0.00001 0.00000 0.00037 0.00037 -0.62518 D43 2.87043 0.00001 0.00000 0.00042 0.00042 2.87085 D44 -1.19509 0.00001 0.00000 0.00021 0.00021 -1.19488 D45 -1.17504 0.00000 0.00000 0.00028 0.00028 -1.17476 D46 -3.10276 0.00001 0.00000 0.00011 0.00011 -3.10265 D47 0.62448 0.00001 0.00000 0.00042 0.00042 0.62490 D48 1.59210 0.00001 0.00000 0.00018 0.00018 1.59228 D49 1.61215 0.00000 0.00000 0.00025 0.00025 1.61240 D50 -0.31557 0.00001 0.00000 0.00008 0.00008 -0.31549 D51 -2.87152 0.00001 0.00000 0.00039 0.00039 -2.87113 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.036024D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0208 -DE/DX = 0.0 ! ! R5 R(2,13) 2.4572 -DE/DX = 0.0 ! ! R6 R(2,16) 2.5455 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R11 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R12 R(8,10) 2.5445 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8194 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.005 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8896 -DE/DX = 0.0 ! ! A4 A(3,1,13) 96.441 -DE/DX = 0.0 ! ! A5 A(4,1,13) 101.8368 -DE/DX = 0.0 ! ! A6 A(1,2,16) 69.5463 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5275 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.173 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1827 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0093 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8813 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8689 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8081 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.573 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4183 -DE/DX = 0.0 ! ! A16 A(5,8,10) 73.0652 -DE/DX = 0.0 ! ! A17 A(5,9,10) 100.5446 -DE/DX = 0.0 ! ! A18 A(5,9,11) 96.4353 -DE/DX = 0.0 ! ! A19 A(5,9,12) 101.8575 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.828 -DE/DX = 0.0 ! ! A21 A(10,9,12) 119.0 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8844 -DE/DX = 0.0 ! ! A23 A(8,10,9) 69.5827 -DE/DX = 0.0 ! ! A24 A(9,12,13) 120.5128 -DE/DX = 0.0 ! ! A25 A(9,12,14) 118.1835 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1893 -DE/DX = 0.0 ! ! A27 A(1,13,12) 101.851 -DE/DX = 0.0 ! ! A28 A(1,13,15) 100.5601 -DE/DX = 0.0 ! ! A29 A(1,13,16) 96.4202 -DE/DX = 0.0 ! ! A30 A(2,13,12) 127.3279 -DE/DX = 0.0 ! ! A31 A(2,13,15) 87.0663 -DE/DX = 0.0 ! ! A32 A(12,13,15) 119.0171 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8787 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -123.8713 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 88.0694 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -177.7325 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -18.0466 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8247 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.4893 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -68.449 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 91.237 -DE/DX = 0.0 ! ! D9 D(3,1,13,12) -66.3715 -DE/DX = 0.0 ! ! D10 D(3,1,13,15) 56.5366 -DE/DX = 0.0 ! ! D11 D(3,1,13,16) 172.2826 -DE/DX = 0.0 ! ! D12 D(4,1,13,12) 54.9886 -DE/DX = 0.0 ! ! D13 D(4,1,13,15) 177.8968 -DE/DX = 0.0 ! ! D14 D(4,1,13,16) -66.3572 -DE/DX = 0.0 ! ! D15 D(1,2,13,16) -123.2155 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.751 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.838 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4255 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.067 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4779 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2586 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) 128.5954 -DE/DX = 0.0 ! ! D23 D(7,5,8,10) -83.3308 -DE/DX = 0.0 ! ! D24 D(9,5,8,10) 21.2327 -DE/DX = 0.0 ! ! D25 D(4,5,9,10) -177.8011 -DE/DX = 0.0 ! ! D26 D(4,5,9,11) 66.4434 -DE/DX = 0.0 ! ! D27 D(4,5,9,12) -54.9149 -DE/DX = 0.0 ! ! D28 D(7,5,9,10) 59.2881 -DE/DX = 0.0 ! ! D29 D(7,5,9,11) -56.4675 -DE/DX = 0.0 ! ! D30 D(7,5,9,12) -177.8257 -DE/DX = 0.0 ! ! D31 D(8,5,9,10) -56.4485 -DE/DX = 0.0 ! ! D32 D(8,5,9,11) -172.204 -DE/DX = 0.0 ! ! D33 D(8,5,9,12) 66.4377 -DE/DX = 0.0 ! ! D34 D(5,8,10,9) -46.1492 -DE/DX = 0.0 ! ! D35 D(5,9,10,8) 21.9055 -DE/DX = 0.0 ! ! D36 D(11,9,10,8) 123.8426 -DE/DX = 0.0 ! ! D37 D(12,9,10,8) -88.1025 -DE/DX = 0.0 ! ! D38 D(5,9,12,13) 68.4365 -DE/DX = 0.0 ! ! D39 D(5,9,12,14) -91.2587 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 177.7162 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 18.0209 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -35.8414 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 164.4634 -DE/DX = 0.0 ! ! D44 D(9,12,13,1) -68.4736 -DE/DX = 0.0 ! ! D45 D(9,12,13,2) -67.3248 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) -177.7749 -DE/DX = 0.0 ! ! D47 D(9,12,13,16) 35.7802 -DE/DX = 0.0 ! ! D48 D(14,12,13,1) 91.2205 -DE/DX = 0.0 ! ! D49 D(14,12,13,2) 92.3693 -DE/DX = 0.0 ! ! D50 D(14,12,13,15) -18.0808 -DE/DX = 0.0 ! ! D51 D(14,12,13,16) -164.5257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314753 0.957843 -0.261848 2 1 0 -0.411614 1.548006 0.269055 3 1 0 0.344175 -0.071646 0.043547 4 6 0 1.487702 1.563164 -0.695198 5 6 0 2.425859 0.843020 -1.424131 6 1 0 1.512942 2.637056 -0.755241 7 1 0 3.308699 1.345541 -1.778866 8 1 0 2.582013 -0.193320 -1.188219 9 6 0 1.450128 0.533562 -3.166253 10 1 0 2.176501 -0.057114 -3.696537 11 1 0 1.420830 1.562855 -3.472328 12 6 0 0.276953 -0.071333 -2.732827 13 6 0 -0.660905 0.649574 -2.004414 14 1 0 0.251232 -1.145178 -2.672414 15 1 0 -1.544219 0.147855 -1.649765 16 1 0 -0.815874 1.686062 -2.240304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074234 1.801485 0.000000 4 C 1.389250 2.130121 2.127440 0.000000 5 C 2.412645 3.378629 2.706307 1.389277 0.000000 6 H 2.121049 2.437032 3.056329 1.075865 2.121178 7 H 3.378664 4.251553 3.757394 2.130194 1.075998 8 H 2.706253 3.757348 2.557336 2.127398 1.074262 9 C 3.147167 4.036895 3.448511 2.677238 2.020595 10 H 4.036500 5.000067 4.164836 3.479623 2.456878 11 H 3.449149 4.166055 4.023948 2.777934 2.392353 12 C 2.677008 3.479609 2.777188 2.879136 2.677036 13 C 2.020761 2.457232 2.392591 2.676790 3.146785 14 H 3.199618 4.042876 2.921909 3.573983 3.200022 15 H 2.457269 2.631557 2.545883 3.479489 4.036791 16 H 2.392260 2.545460 3.106643 2.776494 3.447563 6 7 8 9 10 6 H 0.000000 7 H 2.437327 0.000000 8 H 3.056372 1.801396 0.000000 9 C 3.200252 2.457323 2.392099 0.000000 10 H 4.043523 2.631876 2.544533 1.075972 0.000000 11 H 2.923175 2.545405 3.106388 1.074236 1.801556 12 C 3.574057 3.479807 2.777409 1.389279 2.130075 13 C 3.199395 4.036458 3.448646 2.412424 3.378396 14 H 4.424110 4.043539 2.922569 2.121178 2.437082 15 H 4.042589 5.000193 4.165959 3.378553 4.251475 16 H 2.921162 4.164251 4.023008 2.705625 3.756805 11 12 13 14 15 11 H 0.000000 12 C 2.127413 0.000000 13 C 2.706007 1.389197 0.000000 14 H 3.056347 1.075851 2.121167 0.000000 15 H 3.757057 2.130195 1.075984 2.437496 0.000000 16 H 2.556543 2.127272 1.074229 3.056363 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979204 -1.204705 0.257004 2 1 0 -1.304284 -2.123715 -0.198523 3 1 0 -0.824952 -1.277054 1.317641 4 6 0 -1.412572 0.002187 -0.277429 5 6 0 -0.975127 1.207936 0.256333 6 1 0 -1.804555 0.002474 -1.279344 7 1 0 -1.297306 2.127832 -0.199476 8 1 0 -0.820877 1.280279 1.316999 9 6 0 0.979317 1.204698 -0.256445 10 1 0 1.304106 2.123440 0.199780 11 1 0 0.825626 1.277491 -1.317135 12 6 0 1.412558 -0.002450 0.277589 13 6 0 0.975085 -1.207722 -0.257017 14 1 0 1.804448 -0.003337 1.279525 15 1 0 1.297231 -2.128030 0.197953 16 1 0 0.820217 -1.279046 -1.317629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902672 4.0332472 2.4712328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65468 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50791 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47896 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20668 0.28000 0.28796 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34111 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41870 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57363 0.88000 0.88834 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12136 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28955 1.29579 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40628 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48835 1.61274 1.62742 1.67676 Alpha virt. eigenvalues -- 1.77724 1.95825 2.00047 2.28258 2.30782 Alpha virt. eigenvalues -- 2.75373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373010 0.387636 0.397066 0.438515 -0.112739 -0.042414 2 H 0.387636 0.471778 -0.024081 -0.044497 0.003383 -0.002381 3 H 0.397066 -0.024081 0.474358 -0.049704 0.000558 0.002275 4 C 0.438515 -0.044497 -0.049704 5.303564 0.438416 0.407693 5 C -0.112739 0.003383 0.000558 0.438416 5.372979 -0.042394 6 H -0.042414 -0.002381 0.002275 0.407693 -0.042394 0.468795 7 H 0.003383 -0.000062 -0.000042 -0.044479 0.387639 -0.002381 8 H 0.000558 -0.000042 0.001851 -0.049717 0.397064 0.002275 9 C -0.018451 0.000187 0.000460 -0.055733 0.093397 0.000219 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010563 -0.000016 11 H 0.000459 -0.000011 -0.000005 -0.006373 -0.020985 0.000396 12 C -0.055762 0.001084 -0.006383 -0.052642 -0.055768 0.000010 13 C 0.093278 -0.010542 -0.020973 -0.055789 -0.018458 0.000217 14 H 0.000214 -0.000016 0.000398 0.000009 0.000221 0.000004 15 H -0.010548 -0.000291 -0.000562 0.001082 0.000187 -0.000016 16 H -0.020996 -0.000562 0.000958 -0.006389 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003383 0.000558 -0.018451 0.000187 0.000459 -0.055762 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001851 0.000460 -0.000011 -0.000005 -0.006383 4 C -0.044479 -0.049717 -0.055733 0.001084 -0.006373 -0.052642 5 C 0.387639 0.397064 0.093397 -0.010563 -0.020985 -0.055768 6 H -0.002381 0.002275 0.000219 -0.000016 0.000396 0.000010 7 H 0.471802 -0.024093 -0.010547 -0.000291 -0.000564 0.001084 8 H -0.024093 0.474429 -0.021008 -0.000565 0.000958 -0.006378 9 C -0.010547 -0.021008 5.372980 0.387641 0.397074 0.438419 10 H -0.000291 -0.000565 0.387641 0.471791 -0.024069 -0.044506 11 H -0.000564 0.000958 0.397074 -0.024069 0.474335 -0.049708 12 C 0.001084 -0.006378 0.438419 -0.044506 -0.049708 5.303648 13 C 0.000187 0.000461 -0.112809 0.003386 0.000556 0.438493 14 H -0.000016 0.000396 -0.042383 -0.002380 0.002273 0.407694 15 H 0.000000 -0.000011 0.003383 -0.000062 -0.000042 -0.044472 16 H -0.000011 -0.000005 0.000559 -0.000042 0.001853 -0.049735 13 14 15 16 1 C 0.093278 0.000214 -0.010548 -0.020996 2 H -0.010542 -0.000016 -0.000291 -0.000562 3 H -0.020973 0.000398 -0.000562 0.000958 4 C -0.055789 0.000009 0.001082 -0.006389 5 C -0.018458 0.000221 0.000187 0.000462 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000396 -0.000011 -0.000005 9 C -0.112809 -0.042383 0.003383 0.000559 10 H 0.003386 -0.002380 -0.000062 -0.000042 11 H 0.000556 0.002273 -0.000042 0.001853 12 C 0.438493 0.407694 -0.044472 -0.049735 13 C 5.373009 -0.042384 0.387645 0.397083 14 H -0.042384 0.468734 -0.002377 0.002275 15 H 0.387645 -0.002377 0.471731 -0.024076 16 H 0.397083 0.002275 -0.024076 0.474385 Mulliken charges: 1 1 C -0.433396 2 H 0.218418 3 H 0.223836 4 C -0.225041 5 C -0.433399 6 H 0.207320 7 H 0.218392 8 H 0.223827 9 C -0.433390 10 H 0.218414 11 H 0.223851 12 C -0.225078 13 C -0.433360 14 H 0.207337 15 H 0.218428 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 4 C -0.017721 5 C 0.008820 9 C 0.008875 12 C -0.017741 13 C 0.008910 Electronic spatial extent (au): = 569.9471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6402 ZZ= -36.8769 XY= 0.0146 XZ= 2.0260 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3240 ZZ= 2.0872 XY= 0.0146 XZ= 2.0260 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0051 ZZZ= 0.0000 XYY= -0.0008 XXY= -0.0024 XXZ= -0.0002 XZZ= 0.0012 YZZ= 0.0019 YYZ= 0.0013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7051 YYYY= -308.2653 ZZZZ= -86.4852 XXXY= 0.0978 XXXZ= 13.2423 YYYX= 0.0233 YYYZ= -0.0156 ZZZX= 2.6529 ZZZY= -0.0066 XXYY= -111.5064 XXZZ= -73.4705 YYZZ= -68.8224 XXYZ= -0.0085 YYXZ= 4.0281 ZZXY= 0.0082 N-N= 2.317503218388D+02 E-N=-1.001841197688D+03 KE= 2.312264750509D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FTS|RHF|3-21G|C6H10|LKB10|21-Oct-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,0.3147529131,0.9578427088,-0.2618479404|H,-0.4116138 054,1.5480064533,0.2690551523|H,0.3441754999,-0.0716463564,0.043547301 8|C,1.4877016023,1.5631643174,-0.6951982853|C,2.4258585858,0.843019871 6,-1.4241311684|H,1.5129415801,2.6370559348,-0.7552411237|H,3.30869901 19,1.3455405431,-1.7788661644|H,2.5820128844,-0.1933198633,-1.18821885 7|C,1.4501281017,0.533561827,-3.166253057|H,2.1765007911,-0.057113945, -3.6965367049|H,1.4208303824,1.5628545041,-3.4723275668|C,0.2769525795 ,-0.0713325758,-2.73282738|C,-0.6609047269,0.6495736407,-2.0044138866| H,0.2512318742,-1.1451775322,-2.6724140805|H,-1.5442189434,0.147854586 8,-1.6497652185|H,-0.8158744408,1.6860619652,-2.2403038705||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.421e-009|RMSF=2.474e-0 05|Dipole=-0.0002158,0.0000162,0.0000539|Quadrupole=0.8693827,1.767953 8,-2.6373365,-0.5179982,-2.8591792,-0.8704637|PG=C01 [X(C6H10)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:41:41 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3147529131,0.9578427088,-0.2618479404 H,0,-0.4116138054,1.5480064533,0.2690551523 H,0,0.3441754999,-0.0716463564,0.0435473018 C,0,1.4877016023,1.5631643174,-0.6951982853 C,0,2.4258585858,0.8430198716,-1.4241311684 H,0,1.5129415801,2.6370559348,-0.7552411237 H,0,3.3086990119,1.3455405431,-1.7788661644 H,0,2.5820128844,-0.1933198633,-1.188218857 C,0,1.4501281017,0.533561827,-3.166253057 H,0,2.1765007911,-0.057113945,-3.6965367049 H,0,1.4208303824,1.5628545041,-3.4723275668 C,0,0.2769525795,-0.0713325758,-2.73282738 C,0,-0.6609047269,0.6495736407,-2.0044138866 H,0,0.2512318742,-1.1451775322,-2.6724140805 H,0,-1.5442189434,0.1478545868,-1.6497652185 H,0,-0.8158744408,1.6860619652,-2.2403038705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.5455 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.0206 calculate D2E/DX2 analytically ! ! R12 R(8,10) 2.5445 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8194 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.005 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8896 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 96.441 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 101.8368 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 69.5463 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5275 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.173 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1827 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0093 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8813 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8689 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8081 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.573 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4183 calculate D2E/DX2 analytically ! ! A16 A(5,8,10) 73.0652 calculate D2E/DX2 analytically ! ! A17 A(5,9,10) 100.5446 calculate D2E/DX2 analytically ! ! A18 A(5,9,11) 96.4353 calculate D2E/DX2 analytically ! ! A19 A(5,9,12) 101.8575 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.828 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 119.0 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 118.8844 calculate D2E/DX2 analytically ! ! A23 A(8,10,9) 69.5827 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 120.5128 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 118.1835 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 118.1893 calculate D2E/DX2 analytically ! ! A27 A(1,13,12) 101.851 calculate D2E/DX2 analytically ! ! A28 A(1,13,15) 100.5601 calculate D2E/DX2 analytically ! ! A29 A(1,13,16) 96.4202 calculate D2E/DX2 analytically ! ! A30 A(2,13,12) 127.3279 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 87.0663 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 119.0171 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 118.8787 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -123.8713 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 88.0694 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -177.7325 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -18.0466 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 35.8247 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -164.4893 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -68.449 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 91.237 calculate D2E/DX2 analytically ! ! D9 D(3,1,13,12) -66.3715 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,15) 56.5366 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,16) 172.2826 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,12) 54.9886 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,15) 177.8968 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,16) -66.3572 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,16) -123.2155 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.751 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.838 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4255 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.067 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4779 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.2586 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,10) 128.5954 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,10) -83.3308 calculate D2E/DX2 analytically ! ! D24 D(9,5,8,10) 21.2327 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,10) -177.8011 calculate D2E/DX2 analytically ! ! D26 D(4,5,9,11) 66.4434 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,12) -54.9149 calculate D2E/DX2 analytically ! ! D28 D(7,5,9,10) 59.2881 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,11) -56.4675 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,12) -177.8257 calculate D2E/DX2 analytically ! ! D31 D(8,5,9,10) -56.4485 calculate D2E/DX2 analytically ! ! D32 D(8,5,9,11) -172.204 calculate D2E/DX2 analytically ! ! D33 D(8,5,9,12) 66.4377 calculate D2E/DX2 analytically ! ! D34 D(5,8,10,9) -46.1492 calculate D2E/DX2 analytically ! ! D35 D(5,9,10,8) 21.9055 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,8) 123.8426 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,8) -88.1025 calculate D2E/DX2 analytically ! ! D38 D(5,9,12,13) 68.4365 calculate D2E/DX2 analytically ! ! D39 D(5,9,12,14) -91.2587 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 177.7162 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 18.0209 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -35.8414 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 164.4634 calculate D2E/DX2 analytically ! ! D44 D(9,12,13,1) -68.4736 calculate D2E/DX2 analytically ! ! D45 D(9,12,13,2) -67.3248 calculate D2E/DX2 analytically ! ! D46 D(9,12,13,15) -177.7749 calculate D2E/DX2 analytically ! ! D47 D(9,12,13,16) 35.7802 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,1) 91.2205 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,2) 92.3693 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,15) -18.0808 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,16) -164.5257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314753 0.957843 -0.261848 2 1 0 -0.411614 1.548006 0.269055 3 1 0 0.344175 -0.071646 0.043547 4 6 0 1.487702 1.563164 -0.695198 5 6 0 2.425859 0.843020 -1.424131 6 1 0 1.512942 2.637056 -0.755241 7 1 0 3.308699 1.345541 -1.778866 8 1 0 2.582013 -0.193320 -1.188219 9 6 0 1.450128 0.533562 -3.166253 10 1 0 2.176501 -0.057114 -3.696537 11 1 0 1.420830 1.562855 -3.472328 12 6 0 0.276953 -0.071333 -2.732827 13 6 0 -0.660905 0.649574 -2.004414 14 1 0 0.251232 -1.145178 -2.672414 15 1 0 -1.544219 0.147855 -1.649765 16 1 0 -0.815874 1.686062 -2.240304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074234 1.801485 0.000000 4 C 1.389250 2.130121 2.127440 0.000000 5 C 2.412645 3.378629 2.706307 1.389277 0.000000 6 H 2.121049 2.437032 3.056329 1.075865 2.121178 7 H 3.378664 4.251553 3.757394 2.130194 1.075998 8 H 2.706253 3.757348 2.557336 2.127398 1.074262 9 C 3.147167 4.036895 3.448511 2.677238 2.020595 10 H 4.036500 5.000067 4.164836 3.479623 2.456878 11 H 3.449149 4.166055 4.023948 2.777934 2.392353 12 C 2.677008 3.479609 2.777188 2.879136 2.677036 13 C 2.020761 2.457232 2.392591 2.676790 3.146785 14 H 3.199618 4.042876 2.921909 3.573983 3.200022 15 H 2.457269 2.631557 2.545883 3.479489 4.036791 16 H 2.392260 2.545460 3.106643 2.776494 3.447563 6 7 8 9 10 6 H 0.000000 7 H 2.437327 0.000000 8 H 3.056372 1.801396 0.000000 9 C 3.200252 2.457323 2.392099 0.000000 10 H 4.043523 2.631876 2.544533 1.075972 0.000000 11 H 2.923175 2.545405 3.106388 1.074236 1.801556 12 C 3.574057 3.479807 2.777409 1.389279 2.130075 13 C 3.199395 4.036458 3.448646 2.412424 3.378396 14 H 4.424110 4.043539 2.922569 2.121178 2.437082 15 H 4.042589 5.000193 4.165959 3.378553 4.251475 16 H 2.921162 4.164251 4.023008 2.705625 3.756805 11 12 13 14 15 11 H 0.000000 12 C 2.127413 0.000000 13 C 2.706007 1.389197 0.000000 14 H 3.056347 1.075851 2.121167 0.000000 15 H 3.757057 2.130195 1.075984 2.437496 0.000000 16 H 2.556543 2.127272 1.074229 3.056363 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979204 -1.204705 0.257004 2 1 0 -1.304284 -2.123715 -0.198523 3 1 0 -0.824952 -1.277054 1.317641 4 6 0 -1.412572 0.002187 -0.277429 5 6 0 -0.975127 1.207936 0.256333 6 1 0 -1.804555 0.002474 -1.279344 7 1 0 -1.297306 2.127832 -0.199476 8 1 0 -0.820877 1.280279 1.316999 9 6 0 0.979317 1.204698 -0.256445 10 1 0 1.304106 2.123440 0.199780 11 1 0 0.825626 1.277491 -1.317135 12 6 0 1.412558 -0.002450 0.277589 13 6 0 0.975085 -1.207722 -0.257017 14 1 0 1.804448 -0.003337 1.279525 15 1 0 1.297231 -2.128030 0.197953 16 1 0 0.820217 -1.279046 -1.317629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902672 4.0332472 2.4712328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7503218388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322330 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.60D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.91D-11 1.69D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-12 4.27D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-14 7.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65468 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50791 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47896 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20668 0.28000 0.28796 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34111 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41870 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57363 0.88000 0.88834 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12136 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28955 1.29579 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40628 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48835 1.61274 1.62742 1.67676 Alpha virt. eigenvalues -- 1.77724 1.95825 2.00047 2.28258 2.30782 Alpha virt. eigenvalues -- 2.75373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373010 0.387636 0.397066 0.438515 -0.112739 -0.042414 2 H 0.387636 0.471778 -0.024081 -0.044497 0.003383 -0.002381 3 H 0.397066 -0.024081 0.474358 -0.049704 0.000558 0.002275 4 C 0.438515 -0.044497 -0.049704 5.303564 0.438416 0.407693 5 C -0.112739 0.003383 0.000558 0.438416 5.372979 -0.042394 6 H -0.042414 -0.002381 0.002275 0.407693 -0.042394 0.468795 7 H 0.003383 -0.000062 -0.000042 -0.044479 0.387639 -0.002381 8 H 0.000558 -0.000042 0.001851 -0.049717 0.397064 0.002275 9 C -0.018451 0.000187 0.000460 -0.055733 0.093397 0.000219 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010563 -0.000016 11 H 0.000459 -0.000011 -0.000005 -0.006373 -0.020985 0.000396 12 C -0.055762 0.001084 -0.006383 -0.052642 -0.055768 0.000010 13 C 0.093278 -0.010542 -0.020973 -0.055789 -0.018458 0.000217 14 H 0.000214 -0.000016 0.000398 0.000009 0.000221 0.000004 15 H -0.010548 -0.000291 -0.000562 0.001082 0.000187 -0.000016 16 H -0.020996 -0.000562 0.000958 -0.006389 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003383 0.000558 -0.018451 0.000187 0.000459 -0.055762 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001851 0.000460 -0.000011 -0.000005 -0.006383 4 C -0.044479 -0.049717 -0.055733 0.001084 -0.006373 -0.052642 5 C 0.387639 0.397064 0.093397 -0.010563 -0.020985 -0.055768 6 H -0.002381 0.002275 0.000219 -0.000016 0.000396 0.000010 7 H 0.471802 -0.024093 -0.010547 -0.000291 -0.000564 0.001084 8 H -0.024093 0.474429 -0.021008 -0.000565 0.000958 -0.006378 9 C -0.010547 -0.021008 5.372980 0.387641 0.397074 0.438419 10 H -0.000291 -0.000565 0.387641 0.471791 -0.024069 -0.044506 11 H -0.000564 0.000958 0.397074 -0.024069 0.474335 -0.049708 12 C 0.001084 -0.006378 0.438419 -0.044506 -0.049708 5.303648 13 C 0.000187 0.000461 -0.112809 0.003386 0.000556 0.438493 14 H -0.000016 0.000396 -0.042383 -0.002380 0.002273 0.407694 15 H 0.000000 -0.000011 0.003383 -0.000062 -0.000042 -0.044472 16 H -0.000011 -0.000005 0.000559 -0.000042 0.001853 -0.049735 13 14 15 16 1 C 0.093278 0.000214 -0.010548 -0.020996 2 H -0.010542 -0.000016 -0.000291 -0.000562 3 H -0.020973 0.000398 -0.000562 0.000958 4 C -0.055789 0.000009 0.001082 -0.006389 5 C -0.018458 0.000221 0.000187 0.000462 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000396 -0.000011 -0.000005 9 C -0.112809 -0.042383 0.003383 0.000559 10 H 0.003386 -0.002380 -0.000062 -0.000042 11 H 0.000556 0.002273 -0.000042 0.001853 12 C 0.438493 0.407694 -0.044472 -0.049735 13 C 5.373010 -0.042384 0.387645 0.397083 14 H -0.042384 0.468734 -0.002377 0.002275 15 H 0.387645 -0.002377 0.471731 -0.024076 16 H 0.397083 0.002275 -0.024076 0.474385 Mulliken charges: 1 1 C -0.433396 2 H 0.218418 3 H 0.223836 4 C -0.225041 5 C -0.433399 6 H 0.207320 7 H 0.218392 8 H 0.223827 9 C -0.433390 10 H 0.218414 11 H 0.223851 12 C -0.225078 13 C -0.433360 14 H 0.207337 15 H 0.218428 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 4 C -0.017721 5 C 0.008820 9 C 0.008875 12 C -0.017741 13 C 0.008910 APT charges: 1 1 C 0.084161 2 H 0.018003 3 H -0.009703 4 C -0.212318 5 C 0.084198 6 H 0.027384 7 H 0.017953 8 H -0.009738 9 C 0.084205 10 H 0.017961 11 H -0.009681 12 C -0.212388 13 C 0.084208 14 H 0.027429 15 H 0.018035 16 H -0.009709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092461 4 C -0.184934 5 C 0.092413 9 C 0.092484 12 C -0.184960 13 C 0.092535 Electronic spatial extent (au): = 569.9471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6402 ZZ= -36.8769 XY= 0.0146 XZ= 2.0260 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3240 ZZ= 2.0872 XY= 0.0146 XZ= 2.0260 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0051 ZZZ= 0.0000 XYY= -0.0008 XXY= -0.0024 XXZ= -0.0002 XZZ= 0.0012 YZZ= 0.0019 YYZ= 0.0013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7051 YYYY= -308.2653 ZZZZ= -86.4852 XXXY= 0.0978 XXXZ= 13.2423 YYYX= 0.0233 YYYZ= -0.0156 ZZZX= 2.6529 ZZZY= -0.0066 XXYY= -111.5064 XXZZ= -73.4705 YYZZ= -68.8224 XXYZ= -0.0085 YYXZ= 4.0281 ZZXY= 0.0082 N-N= 2.317503218388D+02 E-N=-1.001841197624D+03 KE= 2.312264750304D+02 Exact polarizability: 64.161 0.015 70.950 5.798 -0.010 49.762 Approx polarizability: 63.864 0.013 69.202 7.393 -0.013 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8992 0.0005 0.0006 0.0007 0.7725 2.5577 Low frequencies --- 3.8493 209.4816 395.8745 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0386436 2.5537196 0.4528341 Diagonal vibrational hyperpolarizability: 0.0088226 0.0387053 -0.0000423 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8992 209.4816 395.8745 Red. masses -- 9.8819 2.2191 6.7668 Frc consts -- 3.8949 0.0574 0.6248 IR Inten -- 5.8397 1.5730 0.0000 Raman Activ -- 0.0001 0.0000 16.9347 Depolar (P) -- 0.2997 0.3255 0.3828 Depolar (U) -- 0.4612 0.4911 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1623 421.9218 496.9385 Red. masses -- 4.3765 1.9981 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0001 6.3616 0.0000 Raman Activ -- 17.2309 0.0003 3.8844 Depolar (P) -- 0.7500 0.7340 0.5427 Depolar (U) -- 0.8571 0.8466 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9560 574.6848 876.1842 Red. masses -- 1.5775 2.6369 1.6027 Frc consts -- 0.2591 0.5131 0.7249 IR Inten -- 1.2907 0.0000 171.2883 Raman Activ -- 0.0000 36.1866 0.0124 Depolar (P) -- 0.7175 0.7495 0.7217 Depolar (U) -- 0.8355 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.37 0.03 -0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.35 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.31 0.00 -0.17 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.35 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6136 905.2602 909.6155 Red. masses -- 1.3916 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5580 IR Inten -- 0.2164 30.1409 0.0000 Raman Activ -- 9.7508 0.0000 0.7376 Depolar (P) -- 0.7225 0.5662 0.7500 Depolar (U) -- 0.8389 0.7230 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.26 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 4 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.32 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0899 1087.2104 1097.1837 Red. masses -- 1.2973 1.9472 1.2738 Frc consts -- 0.7938 1.3561 0.9034 IR Inten -- 3.5017 0.0000 38.4515 Raman Activ -- 0.0000 36.3273 0.0000 Depolar (P) -- 0.2231 0.1279 0.2951 Depolar (U) -- 0.3648 0.2268 0.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4144 1135.3279 1137.1983 Red. masses -- 1.0525 1.7018 1.0262 Frc consts -- 0.7605 1.2924 0.7819 IR Inten -- 0.0002 4.3121 2.7727 Raman Activ -- 3.5542 0.0000 0.0000 Depolar (P) -- 0.7500 0.3993 0.4277 Depolar (U) -- 0.8571 0.5707 0.5992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.32 0.27 -0.09 -0.23 0.12 -0.05 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8938 1221.8677 1247.2928 Red. masses -- 1.2571 1.1709 1.2330 Frc consts -- 1.0050 1.0299 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9586 12.5645 7.7164 Depolar (P) -- 0.6643 0.0861 0.7500 Depolar (U) -- 0.7983 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0694 1367.9610 1391.4974 Red. masses -- 1.3422 1.4597 1.8720 Frc consts -- 1.2696 1.6093 2.1356 IR Inten -- 6.2137 2.9377 0.0000 Raman Activ -- 0.0001 0.0000 23.8551 Depolar (P) -- 0.6855 0.7254 0.2107 Depolar (U) -- 0.8134 0.8409 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.0227 1414.3616 1575.3054 Red. masses -- 1.3654 1.9617 1.4004 Frc consts -- 1.6039 2.3121 2.0475 IR Inten -- 0.0001 1.1727 4.9095 Raman Activ -- 26.1083 0.0024 0.0000 Depolar (P) -- 0.7500 0.7303 0.6312 Depolar (U) -- 0.8571 0.8441 0.7739 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9935 1677.7345 1679.4505 Red. masses -- 1.2438 1.4323 1.2233 Frc consts -- 1.8902 2.3753 2.0329 IR Inten -- 0.0000 0.2039 11.4878 Raman Activ -- 18.3080 0.0005 0.0053 Depolar (P) -- 0.7500 0.7431 0.7447 Depolar (U) -- 0.8571 0.8526 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.30 -0.07 0.15 -0.31 3 1 0.08 0.26 0.02 0.11 0.35 0.03 0.07 0.31 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.09 -0.30 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 0.11 0.35 0.03 0.07 0.32 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.16 -0.33 16 1 0.08 -0.26 0.02 -0.10 0.33 -0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7072 1732.0685 3299.2099 Red. masses -- 1.2186 2.5179 1.0605 Frc consts -- 2.0281 4.4506 6.8009 IR Inten -- 0.0033 0.0000 18.9477 Raman Activ -- 18.7577 3.3464 0.1738 Depolar (P) -- 0.7470 0.7500 0.6194 Depolar (U) -- 0.8552 0.8571 0.7650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.10 0.31 0.16 3 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.27 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.34 0.18 8 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 9 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.11 0.33 0.17 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.30 0.15 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.7192 3303.9940 3306.0848 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8401 6.8075 IR Inten -- 0.0582 0.0088 42.1346 Raman Activ -- 48.4673 148.1250 0.0183 Depolar (P) -- 0.7499 0.2717 0.5596 Depolar (U) -- 0.8571 0.4273 0.7176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.12 0.34 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 3 1 -0.06 0.01 -0.34 0.04 -0.01 0.22 0.06 -0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.01 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.01 7 1 -0.10 0.31 -0.16 -0.10 0.29 -0.15 0.11 -0.30 0.16 8 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.05 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.10 -0.30 -0.16 0.11 0.30 0.16 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.30 -0.04 0.01 -0.24 0.06 -0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 -0.01 0.00 -0.02 -0.15 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8077 3319.4116 3372.5147 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4694 IR Inten -- 26.6109 0.0237 6.2463 Raman Activ -- 0.2947 320.6362 0.0385 Depolar (P) -- 0.1311 0.1406 0.6864 Depolar (U) -- 0.2318 0.2465 0.8141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 8 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.37 9 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 11 1 -0.03 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 14 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.35 40 41 42 A A A Frequencies -- 3378.1245 3378.5255 3383.0256 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4892 7.4996 IR Inten -- 0.0209 0.0028 43.2691 Raman Activ -- 123.8728 94.1962 0.0565 Depolar (P) -- 0.6456 0.7459 0.6552 Depolar (U) -- 0.7846 0.8545 0.7917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.08 0.24 0.12 0.11 0.32 0.15 -0.09 -0.27 -0.13 3 1 0.05 -0.02 0.29 0.06 -0.03 0.42 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.01 0.00 0.03 -0.06 0.00 -0.16 7 1 0.11 -0.33 0.16 -0.08 0.22 -0.11 -0.09 0.26 -0.12 8 1 0.07 0.03 0.41 -0.05 -0.02 -0.31 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 10 1 -0.08 -0.22 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 11 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.03 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 -0.01 0.00 -0.03 -0.07 0.00 -0.16 15 1 -0.11 0.32 -0.16 0.08 -0.23 0.11 -0.09 0.28 -0.13 16 1 -0.07 -0.03 -0.40 0.05 0.02 0.31 -0.06 -0.03 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.16692 447.46606 730.29995 X 0.99990 0.00103 0.01383 Y -0.00103 1.00000 -0.00001 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19357 0.11860 Rotational constants (GHZ): 4.59027 4.03325 2.47123 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.7 (Joules/Mol) 95.77096 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.57 603.08 607.05 714.98 (Kelvin) 759.61 826.84 1260.63 1261.25 1302.47 1308.73 1466.24 1564.25 1578.60 1593.32 1633.48 1636.17 1676.02 1757.99 1794.57 1823.03 1968.19 2002.05 2031.58 2034.95 2266.51 2310.66 2413.88 2416.35 2418.16 2492.06 4746.82 4747.55 4753.70 4756.71 4772.14 4775.89 4852.29 4860.36 4860.94 4867.41 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815787D-57 -57.088423 -131.450952 Total V=0 0.129448D+14 13.112094 30.191712 Vib (Bot) 0.217527D-69 -69.662486 -160.403802 Vib (Bot) 1 0.948329D+00 -0.023041 -0.053054 Vib (Bot) 2 0.451590D+00 -0.345256 -0.794981 Vib (Bot) 3 0.419174D+00 -0.377606 -0.869470 Vib (Bot) 4 0.415554D+00 -0.381373 -0.878143 Vib (Bot) 5 0.331629D+00 -0.479348 -1.103739 Vib (Bot) 6 0.303497D+00 -0.517845 -1.192382 Vib (Bot) 7 0.266568D+00 -0.574192 -1.322126 Vib (V=0) 0.345168D+01 0.538031 1.238863 Vib (V=0) 1 0.157207D+01 0.196471 0.452391 Vib (V=0) 2 0.117375D+01 0.069574 0.160200 Vib (V=0) 3 0.115246D+01 0.061627 0.141900 Vib (V=0) 4 0.115014D+01 0.060752 0.139886 Vib (V=0) 5 0.109998D+01 0.041385 0.095293 Vib (V=0) 6 0.108490D+01 0.035391 0.081490 Vib (V=0) 7 0.106662D+01 0.028010 0.064495 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128311D+06 5.108266 11.762216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034498 -0.000016057 -0.000023928 2 1 0.000012167 -0.000000725 0.000012681 3 1 0.000006747 -0.000006971 -0.000018725 4 6 -0.000029822 0.000065769 -0.000016278 5 6 -0.000012435 -0.000088855 -0.000002117 6 1 0.000006802 -0.000001579 -0.000009799 7 1 -0.000010704 0.000013065 0.000006946 8 1 -0.000016948 0.000010679 0.000012840 9 6 0.000026448 0.000028146 0.000072540 10 1 -0.000007006 0.000009766 -0.000045433 11 1 -0.000003746 0.000001476 0.000004645 12 6 0.000016443 -0.000033249 0.000007885 13 6 -0.000014442 0.000028167 0.000008971 14 1 -0.000003026 -0.000002631 0.000010114 15 1 0.000001220 -0.000010237 -0.000006976 16 1 -0.000006196 0.000003233 -0.000013367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088855 RMS 0.000024738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033098 RMS 0.000010416 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05630 0.00463 0.00848 0.01213 0.01256 Eigenvalues --- 0.01521 0.01653 0.01898 0.02646 0.03246 Eigenvalues --- 0.03503 0.03784 0.04190 0.04608 0.05157 Eigenvalues --- 0.05338 0.05781 0.06159 0.06255 0.06579 Eigenvalues --- 0.07457 0.07814 0.08757 0.10242 0.13776 Eigenvalues --- 0.14379 0.14527 0.15771 0.33472 0.34737 Eigenvalues --- 0.35585 0.36336 0.37108 0.38827 0.38931 Eigenvalues --- 0.39308 0.39347 0.39603 0.39634 0.45305 Eigenvalues --- 0.51406 0.54356 Eigenvectors required to have negative eigenvalues: R11 R4 R5 D3 D22 1 -0.48016 0.43662 0.23604 0.16088 0.15661 D4 R3 R7 R15 R12 1 0.14752 -0.13827 0.13717 0.13710 -0.13485 Angle between quadratic step and forces= 58.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048786 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62530 -0.00003 0.00000 0.00003 0.00003 2.62534 R4 3.81868 -0.00001 0.00000 -0.00062 -0.00062 3.81806 R5 4.64350 -0.00001 0.00000 -0.00019 -0.00019 4.64331 R6 4.81022 0.00000 0.00000 0.00038 0.00038 4.81060 R7 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R8 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R11 3.81837 -0.00003 0.00000 -0.00031 -0.00031 3.81806 R12 4.80847 0.00000 0.00000 0.00213 0.00213 4.81061 R13 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R16 2.62520 0.00000 0.00000 0.00013 0.00013 2.62534 R17 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R18 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R19 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A2 2.07703 -0.00001 0.00000 0.00005 0.00005 2.07707 A3 2.07502 0.00000 0.00000 -0.00027 -0.00027 2.07474 A4 1.68321 -0.00001 0.00000 -0.00005 -0.00005 1.68316 A5 1.77739 0.00001 0.00000 0.00024 0.00023 1.77762 A6 1.21381 0.00000 0.00000 -0.00018 -0.00018 1.21363 A7 2.10360 -0.00003 0.00000 -0.00046 -0.00046 2.10314 A8 2.06251 0.00002 0.00000 0.00032 0.00032 2.06283 A9 2.06268 0.00001 0.00000 0.00015 0.00015 2.06283 A10 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A11 2.07487 0.00001 0.00000 -0.00013 -0.00013 2.07474 A12 1.77795 0.00000 0.00000 -0.00032 -0.00032 1.77762 A13 1.98633 0.00001 0.00000 0.00019 0.00019 1.98651 A14 1.75533 0.00000 0.00000 -0.00005 -0.00005 1.75528 A15 1.68282 0.00000 0.00000 0.00034 0.00034 1.68316 A16 1.27523 0.00000 0.00000 -0.00072 -0.00072 1.27451 A17 1.75483 0.00001 0.00000 0.00045 0.00045 1.75528 A18 1.68311 0.00000 0.00000 0.00005 0.00005 1.68316 A19 1.77775 0.00000 0.00000 -0.00013 -0.00013 1.77762 A20 1.98667 0.00000 0.00000 -0.00016 -0.00016 1.98651 A21 2.07694 -0.00001 0.00000 0.00013 0.00013 2.07708 A22 2.07493 0.00001 0.00000 -0.00018 -0.00018 2.07474 A23 1.21445 -0.00002 0.00000 -0.00081 -0.00081 1.21363 A24 2.10335 0.00000 0.00000 -0.00020 -0.00020 2.10314 A25 2.06269 0.00000 0.00000 0.00014 0.00014 2.06283 A26 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A27 1.77764 -0.00002 0.00000 -0.00001 -0.00001 1.77762 A28 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A29 1.68285 0.00001 0.00000 0.00031 0.00031 1.68316 A30 2.22229 -0.00001 0.00000 -0.00001 -0.00001 2.22228 A31 1.51959 0.00001 0.00000 0.00022 0.00022 1.51981 A32 2.07724 -0.00001 0.00000 -0.00017 -0.00017 2.07707 A33 2.07483 0.00001 0.00000 -0.00008 -0.00008 2.07474 A34 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -2.16196 0.00000 0.00000 -0.00003 -0.00003 -2.16199 D2 1.53710 0.00001 0.00000 0.00047 0.00047 1.53758 D3 -3.10202 -0.00002 0.00000 -0.00067 -0.00067 -3.10268 D4 -0.31497 -0.00001 0.00000 -0.00059 -0.00059 -0.31556 D5 0.62526 -0.00001 0.00000 -0.00023 -0.00023 0.62503 D6 -2.87088 0.00000 0.00000 -0.00016 -0.00016 -2.87103 D7 -1.19466 -0.00001 0.00000 -0.00021 -0.00021 -1.19487 D8 1.59239 -0.00001 0.00000 -0.00014 -0.00014 1.59224 D9 -1.15840 0.00001 0.00000 0.00001 0.00001 -1.15839 D10 0.98675 0.00000 0.00000 -0.00011 -0.00011 0.98664 D11 3.00690 0.00001 0.00000 0.00000 0.00000 3.00690 D12 0.95973 0.00001 0.00000 -0.00023 -0.00023 0.95950 D13 3.10488 0.00000 0.00000 -0.00035 -0.00035 3.10453 D14 -1.15815 0.00001 0.00000 -0.00024 -0.00024 -1.15839 D15 -2.15052 0.00000 0.00000 -0.00014 -0.00014 -2.15065 D16 3.10234 0.00001 0.00000 0.00034 0.00034 3.10268 D17 -0.62549 0.00001 0.00000 0.00046 0.00046 -0.62503 D18 1.19425 0.00002 0.00000 0.00063 0.00063 1.19488 D19 0.31533 0.00000 0.00000 0.00024 0.00024 0.31556 D20 2.87068 -0.00001 0.00000 0.00035 0.00035 2.87104 D21 -1.59276 0.00000 0.00000 0.00052 0.00052 -1.59224 D22 2.24441 0.00001 0.00000 0.00005 0.00005 2.24446 D23 -1.45440 0.00000 0.00000 0.00010 0.00010 -1.45430 D24 0.37058 0.00000 0.00000 0.00026 0.00026 0.37084 D25 -3.10321 -0.00002 0.00000 -0.00132 -0.00132 -3.10454 D26 1.15966 -0.00002 0.00000 -0.00126 -0.00126 1.15839 D27 -0.95845 -0.00002 0.00000 -0.00105 -0.00105 -0.95950 D28 1.03477 0.00000 0.00000 -0.00116 -0.00116 1.03362 D29 -0.98554 0.00001 0.00000 -0.00110 -0.00110 -0.98664 D30 -3.10364 0.00000 0.00000 -0.00089 -0.00089 -3.10454 D31 -0.98521 -0.00001 0.00000 -0.00143 -0.00143 -0.98664 D32 -3.00553 -0.00001 0.00000 -0.00137 -0.00137 -3.00690 D33 1.15956 -0.00001 0.00000 -0.00116 -0.00116 1.15839 D34 -0.80545 0.00000 0.00000 -0.00086 -0.00086 -0.80631 D35 0.38232 0.00000 0.00000 0.00030 0.00030 0.38262 D36 2.16146 0.00001 0.00000 0.00053 0.00053 2.16199 D37 -1.53768 0.00000 0.00000 0.00010 0.00010 -1.53757 D38 1.19444 0.00001 0.00000 0.00043 0.00043 1.19488 D39 -1.59276 0.00001 0.00000 0.00052 0.00052 -1.59224 D40 3.10173 0.00002 0.00000 0.00095 0.00095 3.10268 D41 0.31452 0.00002 0.00000 0.00104 0.00104 0.31556 D42 -0.62555 0.00001 0.00000 0.00052 0.00052 -0.62503 D43 2.87043 0.00001 0.00000 0.00061 0.00061 2.87104 D44 -1.19509 0.00001 0.00000 0.00022 0.00022 -1.19487 D45 -1.17504 0.00000 0.00000 0.00022 0.00022 -1.17482 D46 -3.10276 0.00001 0.00000 0.00007 0.00007 -3.10268 D47 0.62448 0.00001 0.00000 0.00055 0.00055 0.62503 D48 1.59210 0.00001 0.00000 0.00015 0.00015 1.59224 D49 1.61215 0.00000 0.00000 0.00016 0.00016 1.61230 D50 -0.31557 0.00001 0.00000 0.00001 0.00001 -0.31556 D51 -2.87152 0.00001 0.00000 0.00048 0.00048 -2.87103 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001763 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.475547D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0208 -DE/DX = 0.0 ! ! R5 R(2,13) 2.4572 -DE/DX = 0.0 ! ! R6 R(2,16) 2.5455 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R11 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R12 R(8,10) 2.5445 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8194 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.005 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8896 -DE/DX = 0.0 ! ! A4 A(3,1,13) 96.441 -DE/DX = 0.0 ! ! A5 A(4,1,13) 101.8368 -DE/DX = 0.0 ! ! A6 A(1,2,16) 69.5463 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5275 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.173 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1827 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0093 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8813 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8689 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8081 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.573 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4183 -DE/DX = 0.0 ! ! A16 A(5,8,10) 73.0652 -DE/DX = 0.0 ! ! A17 A(5,9,10) 100.5446 -DE/DX = 0.0 ! ! A18 A(5,9,11) 96.4353 -DE/DX = 0.0 ! ! A19 A(5,9,12) 101.8575 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.828 -DE/DX = 0.0 ! ! A21 A(10,9,12) 119.0 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8844 -DE/DX = 0.0 ! ! A23 A(8,10,9) 69.5827 -DE/DX = 0.0 ! ! A24 A(9,12,13) 120.5128 -DE/DX = 0.0 ! ! A25 A(9,12,14) 118.1835 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1893 -DE/DX = 0.0 ! ! A27 A(1,13,12) 101.851 -DE/DX = 0.0 ! ! A28 A(1,13,15) 100.5601 -DE/DX = 0.0 ! ! A29 A(1,13,16) 96.4202 -DE/DX = 0.0 ! ! A30 A(2,13,12) 127.3279 -DE/DX = 0.0 ! ! A31 A(2,13,15) 87.0663 -DE/DX = 0.0 ! ! A32 A(12,13,15) 119.0171 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8787 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -123.8713 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 88.0694 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -177.7325 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -18.0466 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8247 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.4893 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -68.449 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 91.237 -DE/DX = 0.0 ! ! D9 D(3,1,13,12) -66.3715 -DE/DX = 0.0 ! ! D10 D(3,1,13,15) 56.5366 -DE/DX = 0.0 ! ! D11 D(3,1,13,16) 172.2826 -DE/DX = 0.0 ! ! D12 D(4,1,13,12) 54.9886 -DE/DX = 0.0 ! ! D13 D(4,1,13,15) 177.8968 -DE/DX = 0.0 ! ! D14 D(4,1,13,16) -66.3572 -DE/DX = 0.0 ! ! D15 D(1,2,13,16) -123.2155 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.751 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.838 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4255 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.067 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4779 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2586 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) 128.5954 -DE/DX = 0.0 ! ! D23 D(7,5,8,10) -83.3308 -DE/DX = 0.0 ! ! D24 D(9,5,8,10) 21.2327 -DE/DX = 0.0 ! ! D25 D(4,5,9,10) -177.8011 -DE/DX = 0.0 ! ! D26 D(4,5,9,11) 66.4434 -DE/DX = 0.0 ! ! D27 D(4,5,9,12) -54.9149 -DE/DX = 0.0 ! ! D28 D(7,5,9,10) 59.2881 -DE/DX = 0.0 ! ! D29 D(7,5,9,11) -56.4675 -DE/DX = 0.0 ! ! D30 D(7,5,9,12) -177.8257 -DE/DX = 0.0 ! ! D31 D(8,5,9,10) -56.4485 -DE/DX = 0.0 ! ! D32 D(8,5,9,11) -172.204 -DE/DX = 0.0 ! ! D33 D(8,5,9,12) 66.4377 -DE/DX = 0.0 ! ! D34 D(5,8,10,9) -46.1492 -DE/DX = 0.0 ! ! D35 D(5,9,10,8) 21.9055 -DE/DX = 0.0 ! ! D36 D(11,9,10,8) 123.8426 -DE/DX = 0.0 ! ! D37 D(12,9,10,8) -88.1025 -DE/DX = 0.0 ! ! D38 D(5,9,12,13) 68.4365 -DE/DX = 0.0 ! ! D39 D(5,9,12,14) -91.2587 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 177.7162 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 18.0209 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -35.8414 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 164.4634 -DE/DX = 0.0 ! ! D44 D(9,12,13,1) -68.4736 -DE/DX = 0.0 ! ! D45 D(9,12,13,2) -67.3248 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) -177.7749 -DE/DX = 0.0 ! ! D47 D(9,12,13,16) 35.7802 -DE/DX = 0.0 ! ! D48 D(14,12,13,1) 91.2205 -DE/DX = 0.0 ! ! D49 D(14,12,13,2) 92.3693 -DE/DX = 0.0 ! ! D50 D(14,12,13,15) -18.0808 -DE/DX = 0.0 ! ! D51 D(14,12,13,16) -164.5257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RHF|3-21G|C6H10|LKB10|21-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.3147529131,0.9578427088,-0.2618479404|H,-0.4 116138054,1.5480064533,0.2690551523|H,0.3441754999,-0.0716463564,0.043 5473018|C,1.4877016023,1.5631643174,-0.6951982853|C,2.4258585858,0.843 0198716,-1.4241311684|H,1.5129415801,2.6370559348,-0.7552411237|H,3.30 86990119,1.3455405431,-1.7788661644|H,2.5820128844,-0.1933198633,-1.18 8218857|C,1.4501281017,0.533561827,-3.166253057|H,2.1765007911,-0.0571 13945,-3.6965367049|H,1.4208303824,1.5628545041,-3.4723275668|C,0.2769 525795,-0.0713325758,-2.73282738|C,-0.6609047269,0.6495736407,-2.00441 38866|H,0.2512318742,-1.1451775322,-2.6724140805|H,-1.5442189434,0.147 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:41:48 2013.